diff --git a/.conda/meta.yaml b/.conda/meta.yaml index f50f882bb3..3bc3ff61c4 100644 --- a/.conda/meta.yaml +++ b/.conda/meta.yaml @@ -38,6 +38,7 @@ requirements: - coolprop - coverage - cython >=0.25.2 + - dde - ffmpeg - gprof2dot - graphviz @@ -63,13 +64,12 @@ requirements: - pyzmq - quantities - rdkit >=2015.09.2 - - rmgdatabase >=2.3.0 + - rmgdatabase >=2.4.0 + - scikit-learn - scipy - scoop - symmetry - xlwt - - dde - test: source_files: - 'examples/rmg/superminimal' diff --git a/.coveragerc b/.coveragerc index 19ce464b9f..71fc7c0646 100644 --- a/.coveragerc +++ b/.coveragerc @@ -1,5 +1,6 @@ # .coveragerc to control coverage.py [run] +plugins = Cython.Coverage branch = True source = rmgpy diff --git a/Arkane.py b/Arkane.py old mode 100644 new mode 100755 index 76222501a5..244950e7ad --- a/Arkane.py +++ b/Arkane.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/LICENSE.txt b/LICENSE.txt index e3c5dc40b4..f6919a0e98 100644 --- a/LICENSE.txt +++ b/LICENSE.txt @@ -1,4 +1,4 @@ -Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), +Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) Permission is hereby granted, free of charge, to any person obtaining a diff --git a/Makefile b/Makefile index 19bc621288..05c56a1e54 100644 --- a/Makefile +++ b/Makefile @@ -105,7 +105,8 @@ endif nosetests --nocapture --nologcapture --all-modules -A 'functional' --verbose --exe rmgpy arkane test-database: - nosetests -v -d testing/databaseTest.py + nosetests --nocapture --nologcapture --verbose --detailed-errors testing/databaseTest.py + eg0: all mkdir -p testing/eg0 rm -rf testing/eg0/* diff --git a/README.md b/README.md index f32e2e7523..7e4f3d07b0 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,7 @@ [![Build status](https://img.shields.io/travis/ReactionMechanismGenerator/RMG-Py/master.svg)](https://travis-ci.org/ReactionMechanismGenerator/RMG-Py) [![Codecov report](https://img.shields.io/codecov/c/github/ReactionMechanismGenerator/RMG-Py/master.svg)](https://codecov.io/gh/ReactionMechanismGenerator/RMG-Py) -[![Codacy report](https://img.shields.io/codacy/grade/c4b23c89e2e6486e981704d8d973d3e7/master.svg)](https://www.codacy.com/app/ReactionMechanismGenerator/RMG-Py/dashboard) +[![Codacy report](https://img.shields.io/codacy/grade/5c12cecf3d01400a92ea20e14ca0b880/master.svg)](https://www.codacy.com/app/ReactionMechanismGenerator/RMG-Py/dashboard) [![GitHub release](https://img.shields.io/github/release/ReactionMechanismGenerator/RMG-Py.svg)](https://github.com/ReactionMechanismGenerator/RMG-Py/releases) [![Anconda](https://img.shields.io/conda/v/rmg/rmg.svg)](https://anaconda.org/rmg/rmg) [![Gitter](https://img.shields.io/gitter/room/ReactionMechanismGenerator/RMG-Py.svg)](https://gitter.im/ReactionMechanismGenerator/RMG-Py) @@ -14,9 +14,9 @@ a tool for automatically generating chemical reaction mechanisms for modeling reaction systems including pyrolysis, combustion, atmospheric science, and more. -It also includes **CanTherm**, the package for calculating thermodynamics, high-pressure-limit +It also includes **Arkane**, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. -CanTherm is compatible with a variety of ab initio quantum chemistry software programs, including but not limited to +Arkane is compatible with a variety of ab initio quantum chemistry software programs: Gaussian, MOPAC, QChem, and MOLPRO. ## Source Code Repository @@ -28,12 +28,10 @@ You can either download the source from GitHub and compile yourself, or download Please see the [Download and Install](http://reactionmechanismgenerator.github.io/RMG-Py/users/rmg/installation/index.html) page for detailed instructions. ## Documentation -- [RMG Documentation](http://ReactionMechanismGenerator.github.io/RMG-Py/) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/master/documentation/RMG-Py_and_CanTherm_Documentation.pdf)) -- [CanTherm Documentation](http://ReactionMechanismGenerator.github.io/RMG-Py/users/cantherm/) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/master/documentation/RMG-Py_and_CanTherm_Documentation.pdf)) +- [RMG Documentation](http://ReactionMechanismGenerator.github.io/RMG-Py/users/rmg/index.html) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/master/documentation/RMG-Py_and_Arkane_Documentation.pdf)) +- [Arkane Documentation](http://ReactionMechanismGenerator.github.io/RMG-Py/users/arkane/index.html) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/master/documentation/RMG-Py_and_Arkane_Documentation.pdf)) - [RMG API Reference](http://reactionmechanismgenerator.github.io/RMG-Py/reference/index.html) ([PDF version](https://github.com/ReactionMechanismGenerator/RMG-Py/raw/master/documentation/RMG-Py_API_Reference.pdf)) -Alternatively, PDF versions of all the documentation can also be found in the `documentation` folder of the source code. - ## How to Contribute Please see the [Contributor Guidelines](https://github.com/ReactionMechanismGenerator/RMG-Py/wiki/RMG-Contributor-Guidelines) for details on how to contribute to RMG-Py or RMG-database. diff --git a/arkane/__init__.py b/arkane/__init__.py index 56cc9d8cac..11c5e81bf2 100644 --- a/arkane/__init__.py +++ b/arkane/__init__.py @@ -1,11 +1,15 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +initialize imports +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,3 +37,4 @@ from arkane.thermo import ThermoJob from arkane.kinetics import KineticsJob from arkane.pdep import PressureDependenceJob +from arkane.common import ArkaneSpecies diff --git a/arkane/common.py b/arkane/common.py index 11c02e07bf..cc7e524cd6 100644 --- a/arkane/common.py +++ b/arkane/common.py @@ -1,11 +1,15 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +Arkane common module +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -31,22 +35,283 @@ import numpy import os.path import logging +import time +import string + +import yaml +from rmgpy.rmgobject import RMGObject +from rmgpy import __version__ +from rmgpy.quantity import ScalarQuantity, ArrayQuantity +from rmgpy.molecule.element import elementList +from rmgpy.molecule.translator import toInChI, toInChIKey +from rmgpy.statmech.conformer import Conformer +from rmgpy.statmech.rotation import LinearRotor, NonlinearRotor, KRotor, SphericalTopRotor +from rmgpy.statmech.torsion import HinderedRotor, FreeRotor +from rmgpy.statmech.translation import IdealGasTranslation +from rmgpy.statmech.vibration import HarmonicOscillator +from rmgpy.pdep.collision import SingleExponentialDown +from rmgpy.transport import TransportData +from rmgpy.thermo import NASA, Wilhoit +from rmgpy.species import Species, TransitionState import rmgpy.constants as constants +from arkane.pdep import PressureDependenceJob + + ################################################################################ -def check_conformer_energy(Vlist,path): +# Add a custom string representer to use block literals for multiline strings +def str_repr(dumper, data): + """ + Repair YAML string representation + """ + if len(data.splitlines()) > 1: + return dumper.represent_scalar('tag:yaml.org,2002:str', data, style='|') + return dumper.represent_scalar('tag:yaml.org,2002:str', data) + + +yaml.add_representer(str, str_repr) + + +class ArkaneSpecies(RMGObject): + """ + A class for archiving an Arkane species including its statmech data into .yml files + """ + + def __init__(self, species=None, conformer=None, author='', level_of_theory='', model_chemistry='', + frequency_scale_factor=None, use_hindered_rotors=None, use_bond_corrections=None, atom_energies='', + chemkin_thermo_string='', smiles=None, adjacency_list=None, inchi=None, inchi_key=None, xyz=None, + molecular_weight=None, symmetry_number=None, transport_data=None, energy_transfer_model=None, + thermo=None, thermo_data=None, label=None, datetime=None, RMG_version=None, reactants=None, + products=None, reaction_label=None, is_ts=None): + # reactants/products/reaction_label need to be in the init() to avoid error when loading a TS YAML file, + # but we don't use them + super(ArkaneSpecies, self).__init__() + if species is None and conformer is None: + # Expecting to get a species or a TS when generating the object within Arkane, + # or a conformer when parsing from YAML. + raise ValueError('No species (or TS) or conformer was passed to the ArkaneSpecies object') + if conformer is not None: + self.conformer = conformer + if label is None and species is not None: + self.label = species.label + else: + self.label = label + self.author = author + self.level_of_theory = level_of_theory + self.model_chemistry = model_chemistry + self.frequency_scale_factor = frequency_scale_factor + self.use_hindered_rotors = use_hindered_rotors + self.use_bond_corrections = use_bond_corrections + self.atom_energies = atom_energies + self.xyz = xyz + self.molecular_weight = molecular_weight + self.symmetry_number = symmetry_number + self.is_ts = is_ts if is_ts is not None else isinstance(species, TransitionState) + if not self.is_ts: + self.chemkin_thermo_string = chemkin_thermo_string + self.smiles = smiles + self.adjacency_list = adjacency_list + self.inchi = inchi + self.inchi_key = inchi_key + self.transport_data = transport_data + self.energy_transfer_model = energy_transfer_model + self.thermo = thermo + self.thermo_data = thermo_data + else: + # initialize TS-related attributes + self.imaginary_frequency = None + self.reaction_label = '' + self.reactants = list() + self.products = list() + if species is not None: + self.update_species_attributes(species) + self.RMG_version = RMG_version if RMG_version is not None else __version__ + self.datetime = datetime if datetime is not None else time.strftime("%Y-%m-%d %H:%M") + + def __repr__(self): + """ + Return a string representation that can be used to reconstruct the object + """ + result = '{0!r}'.format(self.__class__.__name__) + result += '{' + for key, value in self.as_dict().iteritems(): + if key != 'class': + result += '{0!r}: {1!r}'.format(str(key), str(value)) + result += '}' + return result + + def update_species_attributes(self, species=None): + """ + Update the object with a new species/TS (while keeping non-species-dependent attributes unchanged) + """ + if species is None: + raise ValueError('No species was passed to ArkaneSpecies') + self.label = species.label + if isinstance(species, TransitionState): + self.imaginary_frequency = species.frequency + if species.conformer is not None: + self.conformer = species.conformer + self.xyz = self.update_xyz_string() + elif species.molecule is not None and len(species.molecule) > 0: + self.smiles = species.molecule[0].toSMILES() + self.adjacency_list = species.molecule[0].toAdjacencyList() + try: + inchi = toInChI(species.molecule[0], backend='try-all', aug_level=0) + except ValueError: + inchi = '' + try: + inchi_key = toInChIKey(species.molecule[0], backend='try-all', aug_level=0) + except ValueError: + inchi_key = '' + self.inchi = inchi + self.inchi_key = inchi_key + if species.conformer is not None: + self.conformer = species.conformer + self.xyz = self.update_xyz_string() + self.molecular_weight = species.molecularWeight + if species.symmetryNumber != -1: + self.symmetry_number = species.symmetryNumber + if species.transportData is not None: + self.transport_data = species.transportData # called `collisionModel` in Arkane + if species.energyTransferModel is not None: + self.energy_transfer_model = species.energyTransferModel + if species.thermo is not None: + self.thermo = species.thermo.as_dict() + thermo_data = species.getThermoData() + h298 = thermo_data.getEnthalpy(298) / 4184. + s298 = thermo_data.getEntropy(298) / 4.184 + cp = dict() + for t in [300, 400, 500, 600, 800, 1000, 1500, 2000, 2400]: + temp_str = '{0} K'.format(t) + cp[temp_str] = '{0:.2f}'.format(thermo_data.getHeatCapacity(t) / 4.184) + self.thermo_data = {'H298': '{0:.2f} kcal/mol'.format(h298), + 'S298': '{0:.2f} cal/mol*K'.format(s298), + 'Cp (cal/mol*K)': cp} + + def update_xyz_string(self): + """ + Return an xyz string built from self.conformer + """ + if self.conformer is not None and self.conformer.number is not None: + # generate the xyz-format string from the Conformer coordinates + xyz_string = '{0}\n{1}'.format(len(self.conformer.number.value_si), self.label) + for i, coorlist in enumerate(self.conformer.coordinates.value_si): + for element in elementList: + if element.number == int(self.conformer.number.value_si[i]): + element_symbol = element.symbol + break + else: + raise ValueError('Could not find element symbol corresponding to atom number {0}'.format( + self.conformer.number.value_si[i])) + xyz_string += '\n{0} {1} {2} {3}'.format(element_symbol, + coorlist[0], + coorlist[1], + coorlist[2]) + else: + xyz_string = '' + return xyz_string + + def save_yaml(self, path): + """ + Save the species with all statMech data to a .yml file + """ + if not os.path.exists(os.path.join(os.path.abspath(path), 'species', '')): + os.mkdir(os.path.join(os.path.abspath(path), 'species', '')) + valid_chars = "-_.()<=>+ %s%s" % (string.ascii_letters, string.digits) + filename = os.path.join('species', + ''.join(c for c in self.label if c in valid_chars) + '.yml') + full_path = os.path.join(path, filename) + with open(full_path, 'w') as f: + yaml.dump(data=self.as_dict(), stream=f) + logging.debug('Dumping species {0} data as {1}'.format(self.label, filename)) + + def load_yaml(self, path, species, pdep=False): + """ + Load the all statMech data from the .yml file in `path` into `species` + `pdep` is a boolean specifying whether or not jobList includes a pressureDependentJob. + """ + logging.info('Loading statistical mechanics parameters for {0} from .yml file...'.format(species.label)) + with open(path, 'r') as f: + data = yaml.safe_load(stream=f) + try: + if species.label != data['label']: + logging.debug('Found different labels for species: {0} in input file, and {1} in the .yml file. ' + 'Using the label "{0}" for this species.'.format(species.label, data['label'])) + except KeyError: + # Lacking label in the YAML file is strange, but accepted + logging.debug('Did not find label for species {0} in .yml file.'.format(species.label)) + try: + class_name = data['class'] + except KeyError: + raise KeyError("Can only make objects if the `class` attribute in the dictionary is known") + if class_name != 'ArkaneSpecies': + raise KeyError("Expected a ArkaneSpecies object, but got {0}".format(class_name)) + del data['class'] + class_dict = {'ScalarQuantity': ScalarQuantity, + 'ArrayQuantity': ArrayQuantity, + 'Conformer': Conformer, + 'LinearRotor': LinearRotor, + 'NonlinearRotor': NonlinearRotor, + 'KRotor': KRotor, + 'SphericalTopRotor': SphericalTopRotor, + 'HinderedRotor': HinderedRotor, + 'FreeRotor': FreeRotor, + 'IdealGasTranslation': IdealGasTranslation, + 'HarmonicOscillator': HarmonicOscillator, + 'TransportData': TransportData, + 'SingleExponentialDown': SingleExponentialDown, + 'Wilhoit': Wilhoit, + 'NASA': NASA, + } + freq_data = None + if 'imaginary_frequency' in data: + freq_data = data['imaginary_frequency'] + del data['imaginary_frequency'] + self.make_object(data=data, class_dict=class_dict) + if freq_data is not None: + self.imaginary_frequency = ScalarQuantity() + self.imaginary_frequency.make_object(data=freq_data, class_dict=dict()) + self.adjacency_list = data['adjacency_list'] if 'adjacency_list' in data else None + self.inchi = data['inchi'] if 'inchi' in data else None + self.smiles = data['smiles'] if 'smiles' in data else None + self.is_ts = data['is_ts'] if 'is_ts' in data else False + if pdep and not self.is_ts and (self.transport_data is None or self.energy_transfer_model is None): + raise ValueError('Transport data and an energy transfer model must be given if pressure-dependent ' + 'calculations are requested. Check file {0}'.format(path)) + if pdep and not self.is_ts and self.smiles is None and self.adjacency_list is None \ + and self.inchi is None and self.molecular_weight is None: + raise ValueError('The molecular weight was not specified, and a structure was not given so it could ' + 'not be calculated. Specify either the molecular weight or structure if ' + 'pressure-dependent calculations are requested. Check file {0}'.format(path)) + logging.debug("Parsed all YAML objects") + + +################################################################################ + + +def is_pdep(jobList): + """A helper function to determine whether a job is PressureDependenceJob or not""" + for job in jobList: + if isinstance(job, PressureDependenceJob): + return True + return False + + +def check_conformer_energy(Vlist, path): """ Check to see that the starting energy of the species in the potential energy scan calculation is not 0.5 kcal/mol (or more) higher than any other energies in the scan. If so, print and log a warning message. - """ + """ Vlist = numpy.array(Vlist, numpy.float64) - Vdiff = (Vlist[0] - numpy.min(Vlist))*constants.E_h*constants.Na/1000 - if Vdiff >= 2: #we choose 2 kJ/mol to be the critical energy - logging.warning('the species corresponding to ' + str(os.path.basename(path)) + ' is different in energy from the lowest energy conformer by ' + "%0.2f" % Vdiff + ' kJ/mol. This can cause significant errors in your computed rate constants. ') + Vdiff = (Vlist[0] - numpy.min(Vlist)) * constants.E_h * constants.Na / 1000 + if Vdiff >= 2: # we choose 2 kJ/mol to be the critical energy + logging.warning('the species corresponding to {path} is different in energy from the lowest energy conformer ' + 'by {diff} kJ/mol. This can cause significant errors in your computed rate constants.'.format( + path=os.path.basename(path), diff=Vdiff)) def get_element_mass(input_element, isotope=None): @@ -110,107 +375,171 @@ def get_element_mass(input_element, isotope=None): 111: 'Rg', 112: 'Cn', 113: 'Nh', 114: 'Fl', 115: 'Mc', 116: 'Lv', 117: 'Ts', 118: 'Og'} # Structure of mass_by_symbol items: list(list(isotope1, mass1, weight1), list(isotope2, mass2, weight2), ...) -mass_by_symbol = {'H': [[1, 1.00782503224, 0.999885], [2, 2.01410177812, 0.000115], [3, 3.0160492779, 0]], -'He': [[3, 3.0160293201, 0.00000134], [4, 4.00260325414, 0.99999866]], -'Li': [[6, 6.0151228874, 0.0759], [7, 7.0160034366, 0.9241]], -'Be': [[9, 9.012183066, 1]], -'B': [[10, 10.01293695, 0.199], [11, 11.00930536, 0.801]], -'C': [[12, 12.0000000, 0.9893], [13, 13.00335483507, 0.0107], [14, 14.0032419884, 0]], -'N': [[14, 14.00307400443, 0.99636], [15, 15.00010889889, 0.00364]], -'O': [[16, 15.99491461957, 0.99757], [17, 16.99913175651, 0.00038], [18, 17.99915961287, 0.00205]], -'F': [[19, 18.99840316274, 1]], -'Ne': [[20, 19.9924401762, 0.9048], [21, 20.993846685, 0.0027], [22, 21.991385114, 0.0925]], -'Na': [[23, 22.9897692820, 1]], -'Mg': [[24, 23.985041697, 0.7899], [25, 24.985836976, 0.1000], [26, 25.982592968, 0.1101]], -'Al': [[27, 26.98153853, 1]], -'Si': [[28, 27.97692653465, 0.92223], [29, 28.97649466491, 0.04685], [30, 29.973770136, 0.03092]], -'P': [[31, 30.97376199843, 1]], -'S': [[32, 31.9720711744, 0.9499], [33, 32.9714589098, 0.0075], [34, 33.967867004, 0.0425], [36, 35.96708071, 0.0001]], -'Cl': [[35, 34.968852682, 0.7576], [37, 36.965902603, 0.2424]], -'Ar': [[36, 35.967545105, 0.003336], [38, 37.96273211, 0.000629], [40, 39.9623831237, 0.996035]], -'K': [[39, 38.9637064864, 0.932581], [40, 39.963998167, 0.000117], [41, 40.9618252579, 0.067302]], -'Ca': [[40, 39.962590863, 0.96941], [42, 41.95861783, 0.00647], [43, 42.95876644, 0.00135], [44, 43.95548156, 0.02086], [46, 45.9536890, 0.00004], [48, 47.95252276, 0.00187]], -'Sc': [[45, 44.95590829, 1]], -'Ti': [[46, 45.95262772, 0.0825], [47, 46.95175879, 0.0744], [48, 47.94794198, 0.7372], [49, 48.94786568, 0.0541], [50, 49.94478689, 0.0518]], -'V': [[50, 49.94715602, 0.00250], [51, 50.94395705, 0.99750]], -'Cr': [[50, 49.94604184, 0.04345], [52, 51.94050624, 0.83789], [53, 52.94064816, 0.09501], [54, 53.93887917, 0.02365]], -'Mn': [[55, 54.93804391, 1]], -'Fe': [[54, 53.93960900, 0.05845], [56, 55.93493633, 0.91754], [57, 56.93539284, 0.02119], [58, 57.93327444, 0.00282]], -'Co': [[59, 58.93319430, 1]], -'Ni': [[58, 57.93534242, 0.68077], [60, 59.93078589, 0.26223], [61, 60.93105558, 0.011399], [62, 61.92834538, 0.036346], [64, 63.92796682, 0.009255]], -'Cu': [[63, 62.92959773, 0.6915], [65, 64.92778971, 0.3085]], -'Zn': [[64, 63.92914202, 0.4917], [66, 65.92603382, 0.2773], [67, 66.92712776, 0.0404], [68, 67.92484456, 0.1845], [70, 69.9253192, 0.0061]], -'Ga': [[69, 68.9255735, 0.60108], [71, 70.92470259, 0.39892]], -'Ge': [[70, 69.92424876, 0.2057], [72, 71.922075827, 0.2745], [73, 72.923458957, 0.0775], [74, 73.921177761, 0.3650], [76, 75.921402726, 0.0773]], -'As': [[75, 74.92159458, 1]], -'Se': [[74, 73.922475934, 0.0089], [76, 75.919213704, 0.0937], [77, 76.919914155, 0.0763], [78, 77.91730928, 0.2377], [80, 79.9165218, 0.4961], [82, 81.9166995, 0.0873]], -'Br': [[79, 78.9183376, 0.5069], [81, 80.9162897, 0.4931]], -'Kr': [[78, 77.92036495, 0.00355], [80, 79.91637809, 0.02286], [82, 81.91348274, 0.11593], [83, 82.91412716, 0.11500], [84, 83.9114977282, 0.56987], [86, 85.9106106269, 0.17279]], -'Rb': [[85, 84.9117897380, 0.7217], [87, 86.9091805311, 0.2783]], -'Sr': [[84, 83.9134191, 0.0056], [86, 85.9092606, 0.0986], [87, 86.9088775, 0.0700], [88, 87.9056125, 0.8258]], -'Y': [[89, 88.9058403, 1]], -'Zr': [[90, 89.9046977, 0.5145], [91, 90.9056396, 0.1122], [92, 91.9050347, 0.1715], [94, 93.9063108, 0.1738], [96, 95.9082714, 0.0280]], -'Nb': [[93, 92.9063730, 1]], -'Mo': [[92, 91.90680797, 0.1453], [94, 93.90508490, 0.0915], [95, 94.90583877, 0.1584], [96, 95.90467612, 0.1667], [97, 96.90601812, 0.0960], [98, 97.90540482, 0.2439], [100, 99.9074718, 0.0982]], -'Tc': [[97, 96.9063667,], [98, 97.9072124], [99, 98.9062508]], -'Ru': [[96, 95.90759025, 0.0554], [98, 97.9052869, 0.0187], [99, 98.9059341, 0.1276], [100, 99.9042143, 0.1260], [101, 100.9055769, 0.1706], [102, 101.9043441, 0.3155], [104, 103.9054275, 0.1862]], -'Rh': [[103, 102.905498, 1]], -'Pd': [[102, 101.9056022, 0.0102], [104, 103.9040305, 0.1114], [105, 104.9050796, 0.2233], [106, 105.9034804, 0.2733], [108, 107.9038916, 0.2646], [110, 109.90517221, 0.1172]], -'Ag': [[107, 106.9050916, 0.51839], [109, 108.9047553, 0.48161]], -'Cd': [[106, 105.9064599, 0.0125], [108, 107.9041834, 0.0089], [110, 109.90300662, 0.1249], [111, 110.90418288, 0.1280], [112, 111.9027629, 0.2413], [113, 112.9044081, 0.1222], [114, 113.9033651, 0.2873], [116, 115.9047632, 0.0749]], -'In': [[113, 112.9040618, 0.0429], [115, 114.9038788, 0.9571]], -'Sn': [[112, 111.9048239, 0.0097], [114, 113.9027827, 0.0066], [115, 114.9033447, 0.0034], [116, 115.9017428, 0.1454], [117, 116.902954, 0.0768], [118, 117.9016066, 0.2422], [119, 118.9033112, 0.0859], [120, 119.9022016, 0.3258], [122, 121.9034438, 0.0463], [124, 123.9052766, 0.0579]], -'Sb': [[121, 120.903812, 0.5721], [123, 122.9042132, 0.4279]], -'Te': [[120, 119.9040593, 0.0009], [122, 121.9030435, 0.0255], [123, 122.9042698, 0.0089], [124, 123.9028171, 0.0474], [125, 124.9044299, 0.0707], [126, 125.9033109, 0.1884], [128, 127.9044613, 0.3174], [130, 129.9062227, 0.3408]], -'I': [[127, 126.9044719, 1]], -'Xe': [[124, 123.905892, 0.000952], [126, 125.9042983, 0.000890], [128, 127.903531, 0.019102], [129, 128.9047809, 0.264006], [130, 129.9035093, 0.040710], [131, 130.9050841, 0.212324], [132, 131.9041551, 0.269086], [134, 133.9053947, 0.104357], [136, 135.9072145, 0.088573]], -'Cs': [[133, 132.905452, 1]], -'Ba': [[130, 129.9063207, 0.00106], [132, 131.9050611, 0.00101], [134, 133.9045082, 0.02417], [135, 134.9056884, 0.06592], [136, 135.9045757, 0.07854], [137, 136.9058271, 0.11232], [138, 137.905247, 0.71698]], -'La': [[138, 137.9071149, 0.0008881], [139, 138.9063563, 0.9991119]], -'Ce': [[136, 135.9071292, 0.00185], [138, 137.905991, 0.00251], [140, 139.9054431, 0.88450], [142, 141.9092504, 0.11114]], -'Pr': [[141, 140.9076576, 1]], -'Nd': [[142, 141.907729, 0.27152], [143, 142.90982, 0.12174], [144, 143.910093, 0.23798], [145, 144.9125793, 0.08293], [146, 145.9131226, 0.17189], [148, 147.9168993, 0.05756], [150, 149.9209022, 0.05638]], -'Pm': [[145, 144.9127559], [147, 146.915145]], -'Sm': [[144, 143.9120065, 0.0307], [147, 146.9149044, 0.1499], [148, 147.9148292, 0.1124], [149, 148.9171921, 0.1382], [150, 149.9172829, 0.0738], [152, 151.9197397, 0.2675], [154, 153.9222169, 0.2275]], -'Eu': [[151, 150.9198578, 0.4781], [153, 152.921238, 0.5219]], -'Gd': [[152, 151.9197995, 0.0020], [154, 153.9208741, 0.0218], [155, 154.9226305, 0.1480], [156, 155.9221312, 0.2047], [157, 156.9239686, 0.1565], [158, 157.9241123, 0.2484], [160, 159.9270624, 0.2186]], -'Tb': [[159, 158.9253547, 1]], -'Dy': [[156, 155.9242847, 0.00056], [158, 157.9244159, 0.00095], [160, 159.9252046, 0.02329], [161, 160.9269405, 0.18889], [162, 161.9268056, 0.25475], [163, 162.9287383, 0.24896], [164, 163.9291819, 0.28260]], -'Ho': [[165, 164.9303288, 1]], -'Er': [[162, 161.9287884, 0.00139], [164, 163.9292088, 0.01601], [166, 165.9302995, 0.33503], [167, 166.9320546, 0.22869], [168, 167.9323767, 0.26978], [170, 169.9354702, 0.14910]], -'Tm': [[169, 168.9342179, 1]], -'Yb': [[168, 167.9338896, 0.00123], [170, 169.9347664, 0.02982], [171, 170.9363302, 0.1409], [172, 171.9363859, 0.2168], [173, 172.9382151, 0.16103], [174, 173.9388664, 0.32026], [176, 175.9425764, 0.12996]], -'Lu': [[175, 174.9407752, 0.97401], [176, 175.9426897, 0.02599]], -'Hf': [[174, 173.9400461, 0.0016], [176, 175.9414076, 0.0526], [177, 176.9432277, 0.1860], [178, 177.9437058, 0.2728], [179, 178.9458232, 0.1362], [180, 179.946557, 0.3508]], -'Ta': [[180, 179.9474648, 0.0001201], [181, 180.9479958, 0.9998799]], -'W': [[180, 179.9467108, 0.0012], [182, 181.9482039, 0.2650], [183, 182.9502228, 0.1431], [184, 183.9509309, 0.3064], [186, 185.9543628, 0.2843]], -'Re': [[185, 184.9529545, 0.3740], [187, 186.9557501, 0.6260]], -'Os': [[184, 183.9524885, 0.0002], [186, 185.953835, 0.0159], [187, 186.9557474, 0.0196], [188, 187.9558352, 0.1324], [189, 188.9581442, 0.1615], [190, 189.9584437, 0.2626], [192, 191.961477, 0.4078]], -'Ir': [[191, 190.9605893, 0.373], [193, 192.9629216, 0.627]], -'Pt': [[190, 189.9599297, 0.00012], [192, 191.9610387, 0.00782], [194, 193.9626809, 0.3286], [195, 194.9647917, 0.3378], [196, 195.9649521, 0.2521], [198, 197.9678949, 0.07356]], -'Au': [[197, 196.9665688, 1]], -'Hg': [[196, 195.9658326, 0.0015], [198, 197.9667686, 0.0997], [199, 198.9682806, 0.1687], [200, 199.9683266, 0.2310], [201, 200.9703028, 0.1318], [202, 201.9706434, 0.2986], [204, 203.973494, 0.0687]], -'Tl': [[203, 202.9723446, 0.2952], [205, 204.9744278, 0.7048]], -'Pb': [[204, 203.973044, 0.014], [206, 205.9744657, 0.241], [207, 206.9758973, 0.221], [208, 207.9766525, 0.524]], -'Bi': [[209, 208.9803991, 1]], -'Po': [[209, 208.9824308], [210, 209.9828741]], -'At': [[210, 209.9871479], [211, 210.9874966]], -'Rn': [[211, 210.9906011], [220, 220.0113941], [222, 222.0175782]], -'Fr': [[223, 223.019736]], -'Ra': [[223, 223.0185023], [224, 224.020212], [226, 226.0254103], [228, 228.0310707]], -'Ac': [[227, 227.0277523]], -'Th': [[230, 230.0331341, 0], [232, 232.0380558, 1]], -'Pa': [[231, 231.0358842, 1]], -'U': [[233, 233.0396355, 0], [234, 234.0409523, 0.000054], [235, 235.0439301, 0.007204], [236, 236.0455682, 0], [238, 238.0507884, 0.992742]], -'Np': [[236, 236.04657], [237, 237.0481736]], -'Pu': [[238, 238.0495601], [239, 239.0521636], [240, 240.0538138], [241, 241.0568517], [242, 242.0587428], [244, 244.0642053]], -'Am': [[241, 241.0568293], [243, 243.0613813]], -'Cm': [[243, 243.0613893], [244, 244.0627528], [245, 245.0654915], [246, 246.0672238], [247, 247.0703541], [248, 248.0723499]], -'Bk': [[247, 247.0703073], [249, 249.0749877]], -'Cf': [[249, 249.0748539], [250, 250.0764062], [251, 251.0795886], [252, 252.0816272]], -'Es': [[252, 252.08298]], 'Fm': [[257, 257.0951061]], 'Md': [[258, 258.0984315], [260, 260.10365]], -'No': [[259, 259.10103]], 'Lr': [[262, 262.10961]], 'Rf': [[267, 267.12179]], 'Db': [[268, 268.12567]], -'Sg': [[271, 271.13393]], 'Bh': [[272, 272.13826]], 'Hs': [[270, 270.13429]], 'Mt': [[276, 276.15159]], -'Ds': [[281, 281.16451]], 'Rg': [[280, 280.16514]], 'Cn': [[285, 285.17712]], 'Nh': [[284, 284.17873]], -'Fl': [[289, 289.19042]], 'Mc': [[288, 288.19274]], 'Lv': [[293, 293.20449]], 'Ts': [[292, 292.20746]], -'Og': [[294, 294.21392]]} +mass_by_symbol = { + 'H': [[1, 1.00782503224, 0.999885], [2, 2.01410177812, 0.000115], [3, 3.0160492779, 0]], + 'He': [[3, 3.0160293201, 0.00000134], [4, 4.00260325414, 0.99999866]], + 'Li': [[6, 6.0151228874, 0.0759], [7, 7.0160034366, 0.9241]], + 'Be': [[9, 9.012183066, 1]], + 'B': [[10, 10.01293695, 0.199], [11, 11.00930536, 0.801]], + 'C': [[12, 12.0000000, 0.9893], [13, 13.00335483507, 0.0107], [14, 14.0032419884, 0]], + 'N': [[14, 14.00307400443, 0.99636], [15, 15.00010889889, 0.00364]], + 'O': [[16, 15.99491461957, 0.99757], [17, 16.99913175651, 0.00038], [18, 17.99915961287, 0.00205]], + 'F': [[19, 18.99840316274, 1]], + 'Ne': [[20, 19.9924401762, 0.9048], [21, 20.993846685, 0.0027], [22, 21.991385114, 0.0925]], + 'Na': [[23, 22.9897692820, 1]], + 'Mg': [[24, 23.985041697, 0.7899], [25, 24.985836976, 0.1000], [26, 25.982592968, 0.1101]], + 'Al': [[27, 26.98153853, 1]], + 'Si': [[28, 27.97692653465, 0.92223], [29, 28.97649466491, 0.04685], [30, 29.973770136, 0.03092]], + 'P': [[31, 30.97376199843, 1]], + 'S': [[32, 31.9720711744, 0.9499], [33, 32.9714589098, 0.0075], [34, 33.967867004, 0.0425], + [36, 35.96708071, 0.0001]], + 'Cl': [[35, 34.968852682, 0.7576], [37, 36.965902603, 0.2424]], + 'Ar': [[36, 35.967545105, 0.003336], [38, 37.96273211, 0.000629], [40, 39.9623831237, 0.996035]], + 'K': [[39, 38.9637064864, 0.932581], [40, 39.963998167, 0.000117], [41, 40.9618252579, 0.067302]], + 'Ca': [[40, 39.962590863, 0.96941], [42, 41.95861783, 0.00647], [43, 42.95876644, 0.00135], + [44, 43.95548156, 0.02086], [46, 45.9536890, 0.00004], [48, 47.95252276, 0.00187]], + 'Sc': [[45, 44.95590829, 1]], + 'Ti': [[46, 45.95262772, 0.0825], [47, 46.95175879, 0.0744], [48, 47.94794198, 0.7372], [49, 48.94786568, 0.0541], + [50, 49.94478689, 0.0518]], + 'V': [[50, 49.94715602, 0.00250], [51, 50.94395705, 0.99750]], + 'Cr': [[50, 49.94604184, 0.04345], [52, 51.94050624, 0.83789], [53, 52.94064816, 0.09501], + [54, 53.93887917, 0.02365]], + 'Mn': [[55, 54.93804391, 1]], + 'Fe': [[54, 53.93960900, 0.05845], [56, 55.93493633, 0.91754], [57, 56.93539284, 0.02119], + [58, 57.93327444, 0.00282]], + 'Co': [[59, 58.93319430, 1]], + 'Ni': [[58, 57.93534242, 0.68077], [60, 59.93078589, 0.26223], [61, 60.93105558, 0.011399], + [62, 61.92834538, 0.036346], [64, 63.92796682, 0.009255]], + 'Cu': [[63, 62.92959773, 0.6915], [65, 64.92778971, 0.3085]], + 'Zn': [[64, 63.92914202, 0.4917], [66, 65.92603382, 0.2773], [67, 66.92712776, 0.0404], [68, 67.92484456, 0.1845], + [70, 69.9253192, 0.0061]], + 'Ga': [[69, 68.9255735, 0.60108], [71, 70.92470259, 0.39892]], + 'Ge': [[70, 69.92424876, 0.2057], [72, 71.922075827, 0.2745], [73, 72.923458957, 0.0775], + [74, 73.921177761, 0.3650], [76, 75.921402726, 0.0773]], + 'As': [[75, 74.92159458, 1]], + 'Se': [[74, 73.922475934, 0.0089], [76, 75.919213704, 0.0937], [77, 76.919914155, 0.0763], + [78, 77.91730928, 0.2377], [80, 79.9165218, 0.4961], [82, 81.9166995, 0.0873]], + 'Br': [[79, 78.9183376, 0.5069], [81, 80.9162897, 0.4931]], + 'Kr': [[78, 77.92036495, 0.00355], [80, 79.91637809, 0.02286], [82, 81.91348274, 0.11593], + [83, 82.91412716, 0.11500], [84, 83.9114977282, 0.56987], [86, 85.9106106269, 0.17279]], + 'Rb': [[85, 84.9117897380, 0.7217], [87, 86.9091805311, 0.2783]], + 'Sr': [[84, 83.9134191, 0.0056], [86, 85.9092606, 0.0986], [87, 86.9088775, 0.0700], + [88, 87.9056125, 0.8258]], + 'Y': [[89, 88.9058403, 1]], + 'Zr': [[90, 89.9046977, 0.5145], [91, 90.9056396, 0.1122], [92, 91.9050347, 0.1715], + [94, 93.9063108, 0.1738], [96, 95.9082714, 0.0280]], + 'Nb': [[93, 92.9063730, 1]], + 'Mo': [[92, 91.90680797, 0.1453], [94, 93.90508490, 0.0915], [95, 94.90583877, 0.1584], [96, 95.90467612, 0.1667], + [97, 96.90601812, 0.0960], [98, 97.90540482, 0.2439], [100, 99.9074718, 0.0982]], + 'Tc': [[97, 96.9063667, ], [98, 97.9072124], [99, 98.9062508]], + 'Ru': [[96, 95.90759025, 0.0554], [98, 97.9052869, 0.0187], [99, 98.9059341, 0.1276], [100, 99.9042143, 0.1260], + [101, 100.9055769, 0.1706], [102, 101.9043441, 0.3155], [104, 103.9054275, 0.1862]], + 'Rh': [[103, 102.905498, 1]], + 'Pd': [[102, 101.9056022, 0.0102], [104, 103.9040305, 0.1114], [105, 104.9050796, 0.2233], + [106, 105.9034804, 0.2733], [108, 107.9038916, 0.2646], [110, 109.90517221, 0.1172]], + 'Ag': [[107, 106.9050916, 0.51839], [109, 108.9047553, 0.48161]], + 'Cd': [[106, 105.9064599, 0.0125], [108, 107.9041834, 0.0089], [110, 109.90300662, 0.1249], + [111, 110.90418288, 0.1280], [112, 111.9027629, 0.2413], [113, 112.9044081, 0.1222], + [114, 113.9033651, 0.2873], [116, 115.9047632, 0.0749]], + 'In': [[113, 112.9040618, 0.0429], [115, 114.9038788, 0.9571]], + 'Sn': [[112, 111.9048239, 0.0097], [114, 113.9027827, 0.0066], [115, 114.9033447, 0.0034], + [116, 115.9017428, 0.1454], [117, 116.902954, 0.0768], [118, 117.9016066, 0.2422], + [119, 118.9033112, 0.0859], [120, 119.9022016, 0.3258], [122, 121.9034438, 0.0463], + [124, 123.9052766, 0.0579]], + 'Sb': [[121, 120.903812, 0.5721], [123, 122.9042132, 0.4279]], + 'Te': [[120, 119.9040593, 0.0009], [122, 121.9030435, 0.0255], [123, 122.9042698, 0.0089], + [124, 123.9028171, 0.0474], [125, 124.9044299, 0.0707], [126, 125.9033109, 0.1884], + [128, 127.9044613, 0.3174], [130, 129.9062227, 0.3408]], + 'I': [[127, 126.9044719, 1]], + 'Xe': [[124, 123.905892, 0.000952], [126, 125.9042983, 0.000890], [128, 127.903531, 0.019102], + [129, 128.9047809, 0.264006], [130, 129.9035093, 0.040710], [131, 130.9050841, 0.212324], + [132, 131.9041551, 0.269086], [134, 133.9053947, 0.104357], [136, 135.9072145, 0.088573]], + 'Cs': [[133, 132.905452, 1]], + 'Ba': [[130, 129.9063207, 0.00106], [132, 131.9050611, 0.00101], [134, 133.9045082, 0.02417], + [135, 134.9056884, 0.06592], [136, 135.9045757, 0.07854], [137, 136.9058271, 0.11232], + [138, 137.905247, 0.71698]], + 'La': [[138, 137.9071149, 0.0008881], [139, 138.9063563, 0.9991119]], + 'Ce': [[136, 135.9071292, 0.00185], [138, 137.905991, 0.00251], [140, 139.9054431, 0.88450], + [142, 141.9092504, 0.11114]], + 'Pr': [[141, 140.9076576, 1]], + 'Nd': [[142, 141.907729, 0.27152], [143, 142.90982, 0.12174], [144, 143.910093, 0.23798], + [145, 144.9125793, 0.08293], [146, 145.9131226, 0.17189], [148, 147.9168993, 0.05756], + [150, 149.9209022, 0.05638]], + 'Pm': [[145, 144.9127559], [147, 146.915145]], + 'Sm': [[144, 143.9120065, 0.0307], [147, 146.9149044, 0.1499], [148, 147.9148292, 0.1124], + [149, 148.9171921, 0.1382], [150, 149.9172829, 0.0738], [152, 151.9197397, 0.2675], + [154, 153.9222169, 0.2275]], + 'Eu': [[151, 150.9198578, 0.4781], [153, 152.921238, 0.5219]], + 'Gd': [[152, 151.9197995, 0.0020], [154, 153.9208741, 0.0218], [155, 154.9226305, 0.1480], + [156, 155.9221312, 0.2047], [157, 156.9239686, 0.1565], [158, 157.9241123, 0.2484], + [160, 159.9270624, 0.2186]], + 'Tb': [[159, 158.9253547, 1]], + 'Dy': [[156, 155.9242847, 0.00056], [158, 157.9244159, 0.00095], [160, 159.9252046, 0.02329], + [161, 160.9269405, 0.18889], [162, 161.9268056, 0.25475], [163, 162.9287383, 0.24896], + [164, 163.9291819, 0.28260]], + 'Ho': [[165, 164.9303288, 1]], + 'Er': [[162, 161.9287884, 0.00139], [164, 163.9292088, 0.01601], [166, 165.9302995, 0.33503], + [167, 166.9320546, 0.22869], [168, 167.9323767, 0.26978], [170, 169.9354702, 0.14910]], + 'Tm': [[169, 168.9342179, 1]], + 'Yb': [[168, 167.9338896, 0.00123], [170, 169.9347664, 0.02982], [171, 170.9363302, 0.1409], + [172, 171.9363859, 0.2168], [173, 172.9382151, 0.16103], [174, 173.9388664, 0.32026], + [176, 175.9425764, 0.12996]], + 'Lu': [[175, 174.9407752, 0.97401], [176, 175.9426897, 0.02599]], + 'Hf': [[174, 173.9400461, 0.0016], [176, 175.9414076, 0.0526], [177, 176.9432277, 0.1860], + [178, 177.9437058, 0.2728], [179, 178.9458232, 0.1362], [180, 179.946557, 0.3508]], + 'Ta': [[180, 179.9474648, 0.0001201], [181, 180.9479958, 0.9998799]], + 'W': [[180, 179.9467108, 0.0012], [182, 181.9482039, 0.2650], [183, 182.9502228, 0.1431], + [184, 183.9509309, 0.3064], [186, 185.9543628, 0.2843]], + 'Re': [[185, 184.9529545, 0.3740], [187, 186.9557501, 0.6260]], + 'Os': [[184, 183.9524885, 0.0002], [186, 185.953835, 0.0159], [187, 186.9557474, 0.0196], + [188, 187.9558352, 0.1324], [189, 188.9581442, 0.1615], [190, 189.9584437, 0.2626], + [192, 191.961477, 0.4078]], + 'Ir': [[191, 190.9605893, 0.373], [193, 192.9629216, 0.627]], + 'Pt': [[190, 189.9599297, 0.00012], [192, 191.9610387, 0.00782], [194, 193.9626809, 0.3286], + [195, 194.9647917, 0.3378], [196, 195.9649521, 0.2521], [198, 197.9678949, 0.07356]], + 'Au': [[197, 196.9665688, 1]], + 'Hg': [[196, 195.9658326, 0.0015], [198, 197.9667686, 0.0997], [199, 198.9682806, 0.1687], + [200, 199.9683266, 0.2310], [201, 200.9703028, 0.1318], [202, 201.9706434, 0.2986], + [204, 203.973494, 0.0687]], + 'Tl': [[203, 202.9723446, 0.2952], [205, 204.9744278, 0.7048]], + 'Pb': [[204, 203.973044, 0.014], [206, 205.9744657, 0.241], [207, 206.9758973, 0.221], + [208, 207.9766525, 0.524]], + 'Bi': [[209, 208.9803991, 1]], + 'Po': [[209, 208.9824308], [210, 209.9828741]], + 'At': [[210, 209.9871479], [211, 210.9874966]], + 'Rn': [[211, 210.9906011], [220, 220.0113941], [222, 222.0175782]], + 'Fr': [[223, 223.019736]], + 'Ra': [[223, 223.0185023], [224, 224.020212], [226, 226.0254103], [228, 228.0310707]], + 'Ac': [[227, 227.0277523]], + 'Th': [[230, 230.0331341, 0], [232, 232.0380558, 1]], + 'Pa': [[231, 231.0358842, 1]], + 'U': [[233, 233.0396355, 0], [234, 234.0409523, 0.000054], [235, 235.0439301, 0.007204], + [236, 236.0455682, 0], [238, 238.0507884, 0.992742]], + 'Np': [[236, 236.04657], [237, 237.0481736]], + 'Pu': [[238, 238.0495601], [239, 239.0521636], [240, 240.0538138], [241, 241.0568517], + [242, 242.0587428], [244, 244.0642053]], + 'Am': [[241, 241.0568293], [243, 243.0613813]], + 'Cm': [[243, 243.0613893], [244, 244.0627528], [245, 245.0654915], [246, 246.0672238], + [247, 247.0703541], [248, 248.0723499]], + 'Bk': [[247, 247.0703073], [249, 249.0749877]], + 'Cf': [[249, 249.0748539], [250, 250.0764062], [251, 251.0795886], [252, 252.0816272]], + 'Es': [[252, 252.08298]], + 'Fm': [[257, 257.0951061]], + 'Md': [[258, 258.0984315], [260, 260.10365]], + 'No': [[259, 259.10103]], + 'Lr': [[262, 262.10961]], + 'Rf': [[267, 267.12179]], + 'Db': [[268, 268.12567]], + 'Sg': [[271, 271.13393]], + 'Bh': [[272, 272.13826]], + 'Hs': [[270, 270.13429]], + 'Mt': [[276, 276.15159]], + 'Ds': [[281, 281.16451]], + 'Rg': [[280, 280.16514]], + 'Cn': [[285, 285.17712]], + 'Nh': [[284, 284.17873]], + 'Fl': [[289, 289.19042]], + 'Mc': [[288, 288.19274]], + 'Lv': [[293, 293.20449]], + 'Ts': [[292, 292.20746]], + 'Og': [[294, 294.21392]]} diff --git a/arkane/commonTest.py b/arkane/commonTest.py index ec182293d0..18eb2742aa 100644 --- a/arkane/commonTest.py +++ b/arkane/commonTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -35,16 +35,21 @@ import unittest import numpy import os +import shutil +import logging import rmgpy import rmgpy.constants as constants from rmgpy.species import Species, TransitionState +from rmgpy.quantity import ScalarQuantity +from rmgpy.thermo import NASA -from arkane.common import get_element_mass from arkane import Arkane, input +from arkane.common import ArkaneSpecies, get_element_mass from arkane.statmech import InputError, StatMechJob from arkane.input import jobList + ################################################################################ @@ -52,147 +57,150 @@ class CommonTest(unittest.TestCase): """ Contains unit tests of Arkane's common functions. """ + def test_check_conformer_energy(self): """ test the check_conformer_energy function with an list of energies. """ - Vlist = [-272.2779012225, -272.2774933703, -272.2768397635, -272.2778432059, -272.278645477, -272.2789602654, - -272.2788749196, -272.278496709, -272.2779350675, -272.2777008843, -272.2777167286, -272.2780937643, - -272.2784838846, -272.2788050464, -272.2787865352, -272.2785091607, -272.2779977452, -272.2777957743, - -272.2779134906, -272.2781827547, -272.278443339, -272.2788244214, -272.2787748749] - Vlist = numpy.array(Vlist, numpy.float64) - Vdiff = (Vlist[0] - numpy.min(Vlist)) * constants.E_h * constants.Na / 1000 - self.assertAlmostEqual(Vdiff / 2.7805169838282797, 1, 5) + v_list = [-272.2779012225, -272.2774933703, -272.2768397635, -272.2778432059, -272.278645477, -272.2789602654, + -272.2788749196, -272.278496709, -272.2779350675, -272.2777008843, -272.2777167286, -272.2780937643, + -272.2784838846, -272.2788050464, -272.2787865352, -272.2785091607, -272.2779977452, -272.2777957743, + -272.2779134906, -272.2781827547, -272.278443339, -272.2788244214, -272.2787748749] + v_list = numpy.array(v_list, numpy.float64) + v_diff = (v_list[0] - numpy.min(v_list)) * constants.E_h * constants.Na / 1000 + self.assertAlmostEqual(v_diff / 2.7805169838282797, 1, 5) class TestArkaneJob(unittest.TestCase): """ Contains unit tests of the Arkane module and its interactions with other RMG modules. """ + @classmethod - def setUp(self): + def setUp(cls): + """A method that is run before each unit test in this class""" arkane = Arkane() jobList = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), - 'data', 'methoxy.py')) + 'data', 'methoxy.py')) pdepjob = jobList[-1] - self.kineticsjob = jobList[0] + cls.kineticsjob = jobList[0] pdepjob.activeJRotor = True network = pdepjob.network - self.Nisom = len(network.isomers) - self.Nreac = len(network.reactants) - self.Nprod = len(network.products) - self.Npath = len(network.pathReactions) - self.PathReaction2 = network.pathReactions[2] - self.TminValue = pdepjob.Tmin.value - self.Tmaxvalue = pdepjob.Tmax.value - self.TmaxUnits = pdepjob.Tmax.units - self.TlistValue = pdepjob.Tlist.value - self.PminValue = pdepjob.Pmin.value - self.Pcount = pdepjob.Pcount - self.Tcount = pdepjob.Tcount - self.GenTlist = pdepjob.generateTemperatureList() - self.PlistValue = pdepjob.Plist.value - self.maximumGrainSizeValue = pdepjob.maximumGrainSize.value - self.method = pdepjob.method - self.rmgmode = pdepjob.rmgmode + cls.Nisom = len(network.isomers) + cls.Nreac = len(network.reactants) + cls.Nprod = len(network.products) + cls.Npath = len(network.pathReactions) + cls.PathReaction2 = network.pathReactions[2] + cls.TminValue = pdepjob.Tmin.value + cls.Tmaxvalue = pdepjob.Tmax.value + cls.TmaxUnits = pdepjob.Tmax.units + cls.TlistValue = pdepjob.Tlist.value + cls.PminValue = pdepjob.Pmin.value + cls.Pcount = pdepjob.Pcount + cls.Tcount = pdepjob.Tcount + cls.GenTlist = pdepjob.generateTemperatureList() + cls.PlistValue = pdepjob.Plist.value + cls.maximumGrainSizeValue = pdepjob.maximumGrainSize.value + cls.method = pdepjob.method + cls.rmgmode = pdepjob.rmgmode # test Arkane's interactions with the network module def testNisom(self): """ Test the number of isomers identified. """ - self.assertEqual(self.Nisom, 2, msg=None) + self.assertEqual(self.Nisom, 2) def testNreac(self): """ Test the number of reactants identified. """ - self.assertEqual(self.Nreac, 1, msg=None) + self.assertEqual(self.Nreac, 1) def testNprod(self): """ Test the number of products identified. """ - self.assertEqual(self.Nprod, 1, msg=None) + self.assertEqual(self.Nprod, 1) def testNpathReactions(self): """ Test the whether or not RMG mode is turned on. """ - self.assertEqual(self.Npath, 3, msg=None) + self.assertEqual(self.Npath, 3) def testPathReactions(self): """ Test a path reaction label """ - self.assertEqual(str(self.PathReaction2), 'CH2OH <=> methoxy', msg=None) + self.assertEqual(str(self.PathReaction2), 'CH2OH <=> methoxy') # test Arkane's interactions with the pdep module def testTemperaturesUnits(self): """ Test the Temperature Units. """ - self.assertEqual(str(self.TmaxUnits), 'K', msg=None) + self.assertEqual(str(self.TmaxUnits), 'K') def testTemperaturesValue(self): """ Test the temperature value. """ - self.assertEqual(self.TminValue, 450.0, msg=None) + self.assertEqual(self.TminValue, 450.0) def testTemperaturesList(self): """ Test the temperature list. """ - self.assertEqual(numpy.array_equal(self.TlistValue, numpy.array([450, 500, 678, 700])), True, msg=None) + self.assertTrue(numpy.array_equal(self.TlistValue, numpy.array([450, 500, 678, 700]))) def testPminValue(self): """ Test the minimum pressure value. """ - self.assertEqual("%0.7f" % self.PminValue, str(0.0101325), msg=None) + self.assertEqual("%0.7f" % self.PminValue, str(0.0101325)) def testPcount(self): """ Test the number pressures specified. """ - self.assertEqual(self.Pcount, 7, msg=None) + self.assertEqual(self.Pcount, 7) def testTcount(self): """ Test the number temperatures specified. """ - self.assertEqual(self.Tcount, 4, msg=None) + self.assertEqual(self.Tcount, 4) def testPressureList(self): """ Test the pressure list. """ - self.assertEqual(numpy.array_equal(self.PlistValue, numpy.array([0.01, 0.1, 1, 3, 10, 100, 1000])), True, msg=None) + self.assertTrue(numpy.array_equal(self.PlistValue, numpy.array([0.01, 0.1, 1, 3, 10, 100, 1000]))) def testGenerateTemperatureList(self): """ Test the generated temperature list. """ - self.assertEqual(list(self.GenTlist), [450.0, 500.0, 678.0, 700.0], msg=None) + self.assertEqual(list(self.GenTlist), [450.0, 500.0, 678.0, 700.0]) def testmaximumGrainSizeValue(self): """ Test the max grain size value. """ - self.assertEqual(self.maximumGrainSizeValue, 0.5, msg=None) + self.assertEqual(self.maximumGrainSizeValue, 0.5) def testMethod(self): """ Test the master equation solution method chosen. """ - self.assertEqual(self.method, 'modified strong collision', msg=None) + self.assertEqual(self.method, 'modified strong collision') def testRmgmode(self): """ Test the whether or not RMG mode is turned on. """ - self.assertEqual(self.rmgmode, False, msg=None) + self.assertEqual(self.rmgmode, False) # Test Arkane's interactions with the kinetics module def testCalculateTSTRateCoefficient(self): @@ -200,29 +208,30 @@ def testCalculateTSTRateCoefficient(self): Test the calculation of the high-pressure limit rate coef for one of the kinetics jobs at Tmin and Tmax. """ self.assertEqual("%0.7f" % self.kineticsjob.reaction.calculateTSTRateCoefficient(self.TminValue), - str(46608.5904933), msg=None) + str(46608.5904933)) self.assertEqual("%0.5f" % self.kineticsjob.reaction.calculateTSTRateCoefficient(self.Tmaxvalue), - str(498796.64535), msg=None) + str(498796.64535)) def testTunneling(self): """ Test the whether or not tunneling has been included in a specific kinetics job. """ - self.assertEqual(self.kineticsjob.reaction.transitionState.tunneling, None, msg=None) + self.assertEqual(self.kineticsjob.reaction.transitionState.tunneling, None) class TestArkaneInput(unittest.TestCase): """ Contains unit tests for loading and processing Arkane input files. """ + @classmethod - def setUp(self): + def setUp(cls): """Preparation for all unit tests in this class.""" - self.directory = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), 'examples', 'arkane') - self.modelChemistry = "cbs-qb3" - self.frequencyScaleFactor = 0.99 - self.useHinderedRotors = False - self.useBondCorrections = True + cls.directory = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), 'examples', 'arkane') + cls.modelChemistry = "cbs-qb3" + cls.frequencyScaleFactor = 0.99 + cls.useHinderedRotors = False + cls.useBondCorrections = True def testSpecies(self): """Test loading of species input file.""" @@ -258,7 +267,7 @@ def testTransitionState(self): """Test loading of transition state input file.""" ts = input.transitionState('TS', os.path.join(self.directory, 'reactions', 'H+C2H4=C2H5', 'TS.py')) self.assertTrue(isinstance(ts, TransitionState)) - + def testTransitionStateStatmech(self): """Test loading of statmech job from transition state input file.""" job = jobList[-1] @@ -274,10 +283,12 @@ class TestStatmech(unittest.TestCase): """ Contains unit tests of statmech.py """ + @classmethod - def setUp(self): + def setUp(cls): + """A method that is run before each unit test in this class""" arkane = Arkane() - self.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), + cls.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'Benzyl', 'input.py')) def test_gaussian_log_file_error(self): @@ -288,10 +299,91 @@ def test_gaussian_log_file_error(self): job.load() +class TestArkaneSpecies(unittest.TestCase): + """ + Contains YAML dump and load unit tests for :class:ArkaneSpecies + """ + + @classmethod + def setUpClass(cls): + """ + A method that is run ONCE before all unit tests in this class. + """ + cls.arkane = Arkane() + path = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), + 'examples', 'arkane', 'species') + cls.dump_path = os.path.join(path, 'C2H6') + cls.dump_input_path = os.path.join(cls.dump_path, 'input.py') + cls.dump_output_file = os.path.join(cls.dump_path, 'output.py') + cls.dump_yaml_file = os.path.join(cls.dump_path, 'species', 'C2H6.yml') + + cls.load_path = os.path.join(path, 'C2H6_from_yaml') + cls.load_input_path = os.path.join(cls.load_path, 'input.py') + cls.load_output_file = os.path.join(cls.load_path, 'output.py') + + if os.path.exists(cls.dump_yaml_file): + logging.debug('removing existing yaml file {0} before running tests'.format(cls.dump_yaml_file)) + os.remove(cls.dump_yaml_file) + + def test_dump_yaml(self): + """ + Test properly dumping the ArkaneSpecies object and respective sub-objects + """ + jobList = self.arkane.loadInputFile(self.dump_input_path) + for job in jobList: + job.execute(outputFile=self.dump_output_file) + self.assertTrue(os.path.isfile(self.dump_yaml_file)) + + def test_load_yaml(self): + """ + Test properly loading the ArkaneSpecies object and respective sub-objects + """ + jobList = self.arkane.loadInputFile(self.load_input_path) + for job in jobList: + job.execute(outputFile=self.load_output_file) + arkane_spc = jobList[0].arkane_species + self.assertIsInstance(arkane_spc, ArkaneSpecies) # checks make_object + self.assertIsInstance(arkane_spc.molecular_weight, ScalarQuantity) + self.assertIsInstance(arkane_spc.thermo, NASA) + self.assertNotEqual(arkane_spc.author, '') + self.assertEqual(arkane_spc.inchi, 'InChI=1S/C2H6/c1-2/h1-2H3') + self.assertEqual(arkane_spc.smiles, 'CC') + self.assertTrue('8 H u0 p0 c0 {2,S}' in arkane_spc.adjacency_list) + self.assertEqual(arkane_spc.label, 'C2H6') + self.assertEqual(arkane_spc.frequency_scale_factor, 0.99) # checks float conversion + self.assertFalse(arkane_spc.use_bond_corrections) + self.assertAlmostEqual(arkane_spc.conformer.modes[2].frequencies.value_si[0], 818.91718, 4) # HarmonicOsc. + + @classmethod + def tearDownClass(cls): + """ + A method that is run ONCE after all unit tests in this class. + """ + path = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), + 'examples', 'arkane', 'species') + cls.dump_path = os.path.join(path, 'C2H6') + cls.load_path = os.path.join(path, 'C2H6_from_yaml') + cls.extensions_to_delete = ['pdf', 'txt', 'inp', 'csv'] + cls.files_to_delete = ['arkane.log', 'output.py'] + cls.files_to_keep = ['C2H6.yml'] + for path in [cls.dump_path, cls.load_path]: + for name in os.listdir(path): + item_path = os.path.join(path, name) + if os.path.isfile(item_path): + extension = name.split('.')[-1] + if name in cls.files_to_delete or \ + (extension in cls.extensions_to_delete and name not in cls.files_to_keep): + os.remove(item_path) + else: + # This is a sub-directory. remove. + shutil.rmtree(item_path) + + class TestGetMass(unittest.TestCase): """ Contains unit tests of common.py """ + def test_get_mass(self): """Test that the correct mass/number/isotop is returned from get_element_mass""" self.assertEquals(get_element_mass(1), (1.00782503224, 1)) # test input by integer diff --git a/arkane/data/CH4_sp_qchem.out b/arkane/data/CH4_sp_qchem.out new file mode 100644 index 0000000000..095146fd85 --- /dev/null +++ b/arkane/data/CH4_sp_qchem.out @@ -0,0 +1,300 @@ + +Running Job 1 of 1 input.in +qchem input.in_4684.0 /scratch/alongd/qlscratch/qchem4684/ 1 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/561037.1.long2/hostfile -np 1 /opt/qchem/exe/qcprog.exe input.in_4684.0 /scratch/alongd/qlscratch/qchem4684/ + +Process 0 of 1 is on node37.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... + +cmd = /usr/bin/ssh node96 /opt/qchem/bin/get_hostid 749997546 > /scratch/alongd/qlscratch/qchem4684/lic.dat + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.4, Q-Chem, Inc., Pleasanton, CA (2016) + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist, + K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, + Y. Chen, S. H. Chien, K. D. Closser, M. P. Coons, D. L. Crittenden, + S. Dasgupta, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, + R. G. Edgar, P.-T. Fang, S. Fatehi, Q. Feng, L. Fusti-Molnar, + A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, K. Hui, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, + Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, + T. Kowalczyk, C. M. Krauter, A. Kunitsa, K. U. Lao, A. Laurent, + K. V. Lawler, D. Lefrancois, S. Lehtola, S. V. Levchenko, C. Y. Lin, + Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, Y. Mao, N. Mardirossian, A. V. Marenich, + L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, J.-M. Mewes, + A. F. Morrison, K. Nanda, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser, + A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, + S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein, + D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, + T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, + V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, + Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 4.4.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + + Q-Chem begins on Fri Mar 1 09:42:19 2019 + +Host: +0 + + Scratch files written to /scratch/alongd/qlscratch/qchem4684// + Apr2716 1281_ 20995 20993 4150 + Parallel job on 1 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 0.00000000 0.00000000 0.00000000 +H 0.63003260 0.63003260 0.63003260 +H -0.63003260 -0.63003260 0.63003260 +H -0.63003260 0.63003260 -0.63003260 +H 0.63003260 -0.63003260 -0.63003260 + +$end + +$rem +JOBTYPE sp +METHOD wb97x-d3 +UNRESTRICTED False +BASIS 6-31+g(d,p) +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 0.0000000000 0.0000000000 0.0000000000 + 2 H 0.6300326000 0.6300326000 0.6300326000 + 3 H -0.6300326000 -0.6300326000 0.6300326000 + 4 H -0.6300326000 0.6300326000 -0.6300326000 + 5 H 0.6300326000 -0.6300326000 -0.6300326000 + ---------------------------------------------------------------- + Molecular Point Group Td NOp = 24 + Largest Abelian Subgroup D2 NOp = 4 + Nuclear Repulsion Energy = 13.4199930913 hartrees + There are 5 alpha and 5 beta electrons + Requested basis set is 6-31+G(d,p) + There are 17 shells and 39 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB + + Distance Matrix (Angstroms) + C ( 1) H ( 2) H ( 3) H ( 4) + H ( 2) 1.091248 + H ( 3) 1.091248 1.782001 + H ( 4) 1.091248 1.782001 1.782001 + H ( 5) 1.091248 1.782001 1.782001 1.782001 + + A cutoff of 1.0D-08 yielded 153 shell pairs + There are 825 function pairs + + ------------------------------------------------------- + OpenMP Integral Computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + Integral Job Info: + Integral job number is 11 + Integral operator is 1 + short-range coefficients 19572800 + long-range coefficients 100000000 + Omega coefficients 250 + if combine SR and LR in K 1 + Integral screening is 0 + Integral computing path is 2 + max size of driver memory is 800000 + size of driver memory is 593474 + size of scratch memory is 2260544 + max col of scratch BK array 1296 + max len of scratch array in speh3 155 + max len of scratch index in speh4 18 + max int batch size is 520 + min int batch size is 52 + fixed nKL is 52 + max L of basis functions is 2 + order of int derivative is 0 + number of shells is 17 + number of basis is 39 + number of cartesian basis is 39 + number of contracted shell pairs 153 + number of primitive shell pairs 516 + maxK2 (contraction) of shell pair 36 + max number of K2 of shell pair 1 + max number of CS2 of shell pair 16 + max number of PS2 of shell pair 60 + mem total for path MDJ 9380 + ------------------------------------------------------- + Smallest overlap matrix eigenvalue = 1.21E-02 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + Long-range K will be added via erf + Coulomb attenuation parameter = 0.25 bohr**(-1) + A restricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.1957 Hartree-Fock + 1.0000 wB97X-D3 + LR-HF + Correlation: 1.0000 wB97X-D3 + Using SG-1 standard quadrature grid + Dispersion: Grimme D3 + SCF converges when DIIS error is below 1.0E-05 + using 6 threads for integral computing + using 6 threads for integral computing + K construction time: CPU 0.28 s wall 0.05 s + ------------------------------------------------------- + OpenMP BLAS3 based DFT computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -40.4774978171 8.52E-02 + K construction time: CPU 0.30 s wall 0.05 s + 2 -40.4929364135 9.22E-03 + K construction time: CPU 0.29 s wall 0.05 s + 3 -40.5021343283 6.22E-03 + K construction time: CPU 0.17 s wall 0.05 s + 4 -40.5091295871 1.47E-04 + K construction time: CPU 0.30 s wall 0.06 s + 5 -40.5091375427 2.36E-05 + K construction time: CPU 0.30 s wall 0.05 s + 6 -40.5091377925 4.00E-06 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.37 s wall 0.85 s + SCF energy in the final basis set = -40.5091377925 + Total energy in the final basis set = -40.5091377925 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Restricted + -- Occupied -- +-10.272 -0.808 -0.488 -0.488 -0.488 + 1 A1 2 A1 1 T2 1 T2 1 T2 + -- Virtual -- + 0.089 0.124 0.124 0.124 0.273 0.273 0.273 0.359 + 3 A1 2 T2 2 T2 2 T2 3 T2 3 T2 3 T2 4 A1 + 0.736 0.736 0.736 1.021 1.021 1.021 1.160 1.217 + 4 T2 4 T2 4 T2 5 T2 5 T2 5 T2 5 A1 6 A1 + 1.454 1.454 2.149 2.149 2.149 2.192 2.192 2.192 + 1 E 1 E 1 T1 1 T1 1 T1 6 T2 6 T2 6 T2 + 2.732 2.732 2.732 3.012 3.012 3.280 3.530 3.530 + 7 T2 7 T2 7 T2 2 E 2 E 7 A1 8 T2 8 T2 + 3.530 4.537 + 8 T2 8 A1 + + Beta MOs, Restricted + -- Occupied -- +-10.272 -0.808 -0.488 -0.488 -0.488 + 1 A1 2 A1 1 T2 1 T2 1 T2 + -- Virtual -- + 0.089 0.124 0.124 0.124 0.273 0.273 0.273 0.359 + 3 A1 2 T2 2 T2 2 T2 3 T2 3 T2 3 T2 4 A1 + 0.736 0.736 0.736 1.021 1.021 1.021 1.160 1.217 + 4 T2 4 T2 4 T2 5 T2 5 T2 5 T2 5 A1 6 A1 + 1.454 1.454 2.149 2.149 2.149 2.192 2.192 2.192 + 1 E 1 E 1 T1 1 T1 1 T1 6 T2 6 T2 6 T2 + 2.732 2.732 2.732 3.012 3.012 3.280 3.530 3.530 + 7 T2 7 T2 7 T2 2 E 2 E 7 A1 8 T2 8 T2 + 3.530 4.537 + 8 T2 8 A1 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.637081 + 2 H 0.159270 + 3 H 0.159270 + 4 H 0.159270 + 5 H 0.159270 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -8.4074 XY 0.0000 YY -8.4074 + XZ 0.0000 YZ 0.0000 ZZ -8.4074 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY 0.0000 XYY 0.0000 + YYY 0.0000 XXZ 0.0000 XYZ 0.7653 + YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -16.9315 XXXY 0.0000 XXYY -5.1453 + XYYY 0.0000 YYYY -16.9315 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -5.1453 XYZZ 0.0000 YYZZ -5.1453 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.9315 + ----------------------------------------------------------------- +Archival summary: +1\1\node37\SP\ProcedureUnspecified\6-31+G**\14\alongd\FriMar109:42:202019FriMar109:42:202019\0\\#,ProcedureUnspecified,6-31+G**,\\0,1\C\H,1,1.09125\H,1,1.09125,2,109.471\H,1,1.09125,2,109.471,3,-120,0\H,1,1.09125,2,109.471,3,120,0\\\@ + + Total job time: 1.15s(wall), 5.49s(cpu) + Fri Mar 1 09:42:20 2019 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done diff --git a/arkane/data/NCC_CRotor.out b/arkane/data/NCC_CRotor.out new file mode 100644 index 0000000000..0db543e8e7 --- /dev/null +++ b/arkane/data/NCC_CRotor.out @@ -0,0 +1,74462 @@ + +Running Job 1 of 1 input.in +qchem input.in_14646.0 /home/alongd/scratch/qlscratch/qchem14646/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/521155.1.long2/hostfile -np 8 /opt/qchem/exe/qcprog.exe input.in_14646.0 /home/alongd/scratch/qlscratch/qchem14646/ + +Process 0 of 8 is on node37.cluster - thread support 0 +Process 2 of 8 is on node37.cluster - thread support 0 +Process 6 of 8 is on node37.cluster - thread support 0 +Process 7 of 8 is on node37.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... + +cmd = /usr/bin/ssh node96 /opt/qchem/bin/get_hostid 1186464652 > /home/alongd/scratch/qlscratch/qchem14646/lic.dat + +cmd = /usr/bin/ssh node93 /opt/qchem/bin/get_hostid 1186464652 > /home/alongd/scratch/qlscratch/qchem14646/lic.dat + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.4, Q-Chem, Inc., Pleasanton, CA (2016) + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist, + K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, + Y. Chen, S. H. Chien, K. D. Closser, M. P. Coons, D. L. Crittenden, + S. Dasgupta, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, + R. G. Edgar, P.-T. Fang, S. Fatehi, Q. Feng, L. Fusti-Molnar, + A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, K. Hui, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, + Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, + T. Kowalczyk, C. M. Krauter, A. Kunitsa, K. U. Lao, A. Laurent, + K. V. Lawler, D. Lefrancois, S. Lehtola, S. V. Levchenko, C. Y. Lin, + Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, Y. Mao, N. Mardirossian, A. V. Marenich, + L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, J.-M. Mewes, + A. F. Morrison, K. Nanda, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser, + A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, + S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein, + D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, + T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, + V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, + Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 4.4.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + + Q-Chem begins on Thu Jul 27 15:49:55 2017 + +Host: +0 + + Scratch files written to /home/alongd/scratch/qlscratch/qchem14646.0// + Apr2716 1281_ 20995 20993 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.2290994110 -0.2648951642 0.0000138730 +C -0.0424050155 0.5765707840 -0.0000412512 +N -1.2895781384 -0.1844626053 -0.0000368083 +H 2.1239586838 0.3574632141 0.0000698482 +H 1.2639839348 -0.9052870957 -0.8820713487 +H 1.2638121798 -0.9052086023 0.8821487436 +H -0.0520579379 1.2294511413 -0.8732462014 +H -0.0521267345 1.2293275761 0.8732588111 +H -1.3202626955 -0.7925234756 -0.8100269567 +H -1.3204268343 -0.7920382396 0.8102890308 +$end + +!Scan at UM06-2x/cc-pVTZ level and basis set +$rem +JOBTYPE pes_scan +METHOD M06-2X +UNRESTRICTED true +BASIS cc-pvtz +$end + +$scan +tors 4 1 2 3 -180 180 10 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0395488492 hartrees + There are 13 alpha and 13 beta electrons + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB +A total of 1 constraints + + 1 + 1 3.0100000 + 2 4.0100000 + 3 1.0100000 + 4 2.0100000 + 5 3.0100000 + 6-180.0000000 + 7 180.0000000 + 8 10.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + + ------------------------------------------------------- + OpenMP Integral Computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + Integral Job Info: + Integral job number is 11 + Integral operator is 1 + short-range coefficients 0 + long-range coefficients 100000000 + Omega coefficients 0 + if combine SR and LR in K 0 + Integral screening is 0 + Integral computing path is 2 + max size of driver memory is 800000 + size of driver memory is 776718 + size of scratch memory is 4556032 + max col of scratch BK array 10000 + max len of scratch array in speh3 662 + max len of scratch index in speh4 32 + max int batch size is 520 + min int batch size is 52 + fixed nKL is 52 + max L of basis functions is 3 + order of int derivative is 0 + number of shells is 72 + number of basis is 210 + number of cartesian basis is 210 + number of contracted shell pairs 2593 + number of primitive shell pairs 6715 + maxK2 (contraction) of shell pair 49 + max number of K2 of shell pair 1 + max number of CS2 of shell pair 422 + max number of PS2 of shell pair 931 + mem total for path MDJ 59272 + ------------------------------------------------------- + Smallest overlap matrix eigenvalue = 8.56E-04 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854809164 3.49E-02 + 2 -134.9354924237 1.34E-02 + 3 -135.1006663636 4.00E-03 + 4 -135.1231003168 2.88E-03 + 5 -135.1527025709 2.92E-04 + 6 -135.1530126018 5.90E-05 + 7 -135.1530276908 8.52E-06 + 8 -135.1530280326 3.08E-06 + 9 -135.1530280690 9.02E-07 + 10 -135.1530280730 1.06E-07 + 11 -135.1530280731 2.56E-08 + 12 -135.1530280731 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.67 s + SCF energy in the final basis set = -135.1530280731 + Total energy in the final basis set = -135.1530280731 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314600 0.000000 + 2 C -0.126990 0.000000 + 3 N -0.414422 0.000000 + 4 H 0.097367 0.000000 + 5 H 0.098086 0.000000 + 6 H 0.098083 0.000000 + 7 H 0.113027 0.000000 + 8 H 0.113024 0.000000 + 9 H 0.168211 0.000000 + 10 H 0.168215 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0008 Y -0.8152 Z 0.0004 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.3916 XY 2.2006 YY -20.1337 + XZ -0.0011 YZ 0.0004 ZZ -19.2368 + Octopole Moments (Debye-Ang^2) + XXX 4.5384 XXY -2.8096 XYY -2.2164 + YYY -1.0775 XXZ 0.0018 XYZ -0.0002 + YYZ -0.0009 XZZ -2.8685 YZZ -1.4941 + ZZZ 0.0011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7306 XXXY 9.5993 XXYY -38.5842 + XYYY 3.5737 YYYY -63.6009 XXXZ -0.0041 + XXYZ 0.0007 XYYZ 0.0004 YYYZ 0.0011 + XXZZ -34.7619 XYZZ 1.7672 YYZZ -14.5138 + XZZZ -0.0020 YZZZ 0.0001 ZZZZ -38.1876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001223 -0.0001497 0.0000436 -0.0000423 0.0000066 -0.0000007 + 2 -0.0001667 0.0001519 0.0000727 0.0000491 0.0000302 0.0000375 + 3 0.0000015 -0.0000048 0.0000066 0.0000003 -0.0000065 0.0000028 + 7 8 9 10 + 1 -0.0000049 -0.0000086 0.0000145 0.0000191 + 2 -0.0000524 -0.0000587 -0.0000387 -0.0000248 + 3 0.0000010 0.0000049 -0.0000481 0.0000423 + Max gradient component = 1.667E-04 + RMS gradient = 6.198E-05 + Gradient time: CPU 6.09 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153028073 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -179.996 -180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054086 0.072352 0.075762 0.081381 + 0.083538 0.114005 0.135703 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220146 0.299159 0.347442 0.347455 + 0.347735 0.347738 0.348125 0.368355 0.454255 0.454284 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000000 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000018 + Step Taken. Stepsize is 0.001073 + + Maximum Tolerance Cnvgd? + Gradient 0.000131 0.000300 YES + Displacement 0.000618 0.001200 YES + Energy change ********* 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + Final energy is -135.153028073137 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090336 +H 1 1.090339 2 106.432475 +N 1 1.461031 2 107.718858 3 -115.290737 0 +H 4 1.013276 1 109.774730 2 179.026156 0 +H 4 1.013293 1 109.780843 2 -64.625297 0 +C 1 1.524726 2 109.747226 3 118.689890 0 +H 7 1.090001 1 111.685988 2 -58.310380 0 +H 7 1.090582 1 110.523911 2 -178.576320 0 +H 7 1.090593 1 110.530574 2 61.959446 0 +$end + +PES scan, value: -180.0000 energy: -135.1530280731 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854809137 3.49E-02 + 2 -134.9354924210 1.34E-02 + 3 -135.1006663609 4.00E-03 + 4 -135.1231003141 2.88E-03 + 5 -135.1527025683 2.92E-04 + 6 -135.1530125991 5.90E-05 + 7 -135.1530276882 8.52E-06 + 8 -135.1530280300 3.08E-06 + 9 -135.1530280664 9.02E-07 + 10 -135.1530280704 1.06E-07 + 11 -135.1530280705 2.56E-08 + 12 -135.1530280705 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 24.13 s + SCF energy in the final basis set = -135.1530280705 + Total energy in the final basis set = -135.1530280705 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314600 0.000000 + 2 C -0.126990 0.000000 + 3 N -0.414422 0.000000 + 4 H 0.097367 0.000000 + 5 H 0.098086 0.000000 + 6 H 0.098083 0.000000 + 7 H 0.113027 0.000000 + 8 H 0.113024 0.000000 + 9 H 0.168211 0.000000 + 10 H 0.168215 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0008 Y -0.8152 Z 0.0004 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.3916 XY 2.2006 YY -20.1337 + XZ -0.0011 YZ 0.0004 ZZ -19.2368 + Octopole Moments (Debye-Ang^2) + XXX 4.5384 XXY -2.8096 XYY -2.2164 + YYY -1.0775 XXZ 0.0018 XYZ -0.0002 + YYZ -0.0009 XZZ -2.8685 YZZ -1.4941 + ZZZ 0.0011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7306 XXXY 9.5993 XXYY -38.5842 + XYYY 3.5737 YYYY -63.6009 XXXZ -0.0041 + XXYZ 0.0007 XYYZ 0.0004 YYYZ 0.0011 + XXZZ -34.7619 XYZZ 1.7672 YYZZ -14.5138 + XZZZ -0.0020 YZZZ 0.0001 ZZZZ -38.1876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001223 -0.0001497 0.0000436 -0.0000423 0.0000066 -0.0000007 + 2 -0.0001667 0.0001519 0.0000727 0.0000491 0.0000302 0.0000375 + 3 0.0000015 -0.0000048 0.0000066 0.0000003 -0.0000065 0.0000028 + 7 8 9 10 + 1 -0.0000049 -0.0000086 0.0000145 0.0000191 + 2 -0.0000524 -0.0000587 -0.0000387 -0.0000248 + 3 0.0000010 0.0000049 -0.0000481 0.0000423 + Max gradient component = 1.667E-04 + RMS gradient = 6.198E-05 + Gradient time: CPU 6.18 s wall 6.76 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153028070 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -179.996 -170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054086 0.072352 0.075762 0.081381 + 0.083538 0.114005 0.135703 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220146 0.299159 0.347442 0.347455 + 0.347735 0.347738 0.348125 0.368355 0.454255 0.454284 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01566749 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01434403 + Step Taken. Stepsize is 0.171888 + + Maximum Tolerance Cnvgd? + Gradient 0.174472 0.000300 NO + Displacement 0.171886 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299802 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2292598142 -0.2638137544 -0.0340328155 + 2 C -0.0424719285 0.5769495498 -0.0393329403 + 3 N -1.2879706529 -0.1844058085 0.0239090962 + 4 H 2.1186536086 0.3537941063 0.0912011549 + 5 H 1.3083900894 -0.9028824786 -0.9142292506 + 6 H 1.2184795334 -0.9053758048 0.8478390985 + 7 H -0.0383520050 1.2542219825 -0.8938605119 + 8 H -0.0653289980 1.2042605398 0.8522348560 + 9 H -1.3528350296 -0.8029783656 -0.7759662718 + 10 H -1.2838275784 -0.7813724336 0.8425953250 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0586560171 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524537 + N ( 3) 2.519149 1.461139 + H ( 4) 1.090020 2.176534 3.449533 + H ( 5) 1.090604 2.186361 2.852613 1.801847 + H ( 6) 1.090604 2.138776 2.735133 1.722882 1.764362 + H ( 7) 2.156519 1.090382 2.115064 2.536492 2.543075 3.045818 + H ( 8) 2.148644 1.090383 2.027158 2.464193 3.073687 2.469565 + H ( 9) 2.740142 2.040559 1.013232 3.760497 2.666686 3.042842 + H ( 10) 2.711448 2.040539 1.013229 3.664707 3.133814 2.505383 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747018 + H ( 9) 2.444144 2.887511 + H ( 10) 2.951293 2.329715 1.620176 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0868100796 3.49E-02 + 2 -134.9340285966 1.34E-02 + 3 -135.0991142085 4.00E-03 + 4 -135.1215319724 2.88E-03 + 5 -135.1511533188 2.91E-04 + 6 -135.1514618077 5.92E-05 + 7 -135.1514769537 8.52E-06 + 8 -135.1514772963 3.07E-06 + 9 -135.1514773325 9.03E-07 + 10 -135.1514773365 1.08E-07 + 11 -135.1514773366 2.67E-08 + 12 -135.1514773366 6.02E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.57 s + SCF energy in the final basis set = -135.1514773366 + Total energy in the final basis set = -135.1514773366 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.571 -0.506 + -0.480 -0.473 -0.421 -0.399 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.160 0.180 0.214 + 0.259 0.291 0.303 0.353 0.366 0.368 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.536 0.553 0.587 + 0.597 0.624 0.637 0.676 0.758 0.787 0.816 0.852 + 0.871 0.948 0.973 1.004 1.028 1.057 1.094 1.101 + 1.126 1.174 1.186 1.203 1.208 1.221 1.250 1.310 + 1.315 1.330 1.346 1.368 1.418 1.430 1.461 1.492 + 1.559 1.575 1.606 1.623 1.690 1.753 1.860 1.878 + 2.248 2.275 2.311 2.337 2.422 2.442 2.484 2.551 + 2.607 2.660 2.675 2.687 2.792 2.812 2.828 2.844 + 2.895 2.917 2.942 2.988 2.993 2.994 3.075 3.090 + 3.105 3.117 3.149 3.219 3.225 3.237 3.272 3.308 + 3.313 3.340 3.367 3.402 3.433 3.446 3.473 3.493 + 3.497 3.536 3.564 3.618 3.648 3.656 3.684 3.737 + 3.764 3.776 3.809 3.837 3.845 3.892 3.899 3.923 + 3.934 3.956 4.000 4.025 4.038 4.083 4.114 4.134 + 4.152 4.199 4.204 4.251 4.273 4.312 4.323 4.347 + 4.385 4.469 4.487 4.684 4.701 4.747 4.774 4.820 + 4.832 4.882 4.888 4.925 4.979 5.026 5.107 5.143 + 5.185 5.228 5.265 5.319 5.327 5.361 5.397 5.464 + 5.529 5.562 5.666 5.735 5.783 5.792 5.830 5.893 + 6.035 6.070 6.154 6.721 12.154 12.830 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.571 -0.506 + -0.480 -0.473 -0.421 -0.399 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.160 0.180 0.214 + 0.259 0.291 0.303 0.353 0.366 0.368 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.536 0.553 0.587 + 0.597 0.624 0.637 0.676 0.758 0.787 0.816 0.852 + 0.871 0.948 0.973 1.004 1.028 1.057 1.094 1.101 + 1.126 1.174 1.186 1.203 1.208 1.221 1.250 1.310 + 1.315 1.330 1.346 1.368 1.418 1.430 1.461 1.492 + 1.559 1.575 1.606 1.623 1.690 1.753 1.860 1.878 + 2.248 2.275 2.311 2.337 2.422 2.442 2.484 2.551 + 2.607 2.660 2.675 2.687 2.792 2.812 2.828 2.844 + 2.895 2.917 2.942 2.988 2.993 2.994 3.075 3.090 + 3.105 3.117 3.149 3.219 3.225 3.237 3.272 3.308 + 3.313 3.340 3.367 3.402 3.433 3.446 3.473 3.493 + 3.497 3.536 3.564 3.618 3.648 3.656 3.684 3.737 + 3.764 3.776 3.809 3.837 3.845 3.892 3.899 3.923 + 3.934 3.956 4.000 4.025 4.038 4.083 4.114 4.134 + 4.152 4.199 4.204 4.251 4.273 4.312 4.323 4.347 + 4.385 4.469 4.487 4.684 4.701 4.747 4.774 4.820 + 4.832 4.882 4.888 4.925 4.979 5.026 5.107 5.143 + 5.185 5.228 5.265 5.319 5.327 5.361 5.397 5.464 + 5.529 5.562 5.666 5.735 5.783 5.792 5.830 5.893 + 6.035 6.070 6.154 6.721 12.154 12.830 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316622 0.000000 + 2 C -0.126761 0.000000 + 3 N -0.414606 0.000000 + 4 H 0.098801 0.000000 + 5 H 0.102759 0.000000 + 6 H 0.093424 0.000000 + 7 H 0.114560 0.000000 + 8 H 0.112007 0.000000 + 9 H 0.166041 0.000000 + 10 H 0.170397 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9995 Y -0.8170 Z 0.0078 + Tot 1.2909 + Quadrupole Moments (Debye-Ang) + XX -24.4082 XY 2.1864 YY -20.1409 + XZ 0.1423 YZ -0.0069 ZZ -19.2248 + Octopole Moments (Debye-Ang^2) + XXX 4.4368 XXY -2.8439 XYY -2.2281 + YYY -1.0936 XXZ 0.2247 XYZ 0.1683 + YYZ 0.0359 XZZ -2.8302 YZZ -1.4974 + ZZZ 0.7269 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.6539 XXXY 9.4861 XXYY -38.5620 + XYYY 3.5724 YYYY -63.5740 XXXZ 2.5653 + XXYZ 0.5231 XYYZ 0.2441 YYYZ 0.2253 + XXZZ -34.7058 XYZZ 1.7663 YYZZ -14.5233 + XZZZ 0.9266 YZZZ 0.3087 ZZZZ -38.3004 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007819 -0.0004975 0.0006644 -0.0009583 -0.0012714 0.0011414 + 2 0.0006502 0.0000357 0.0002522 -0.0009153 -0.0026962 0.0032639 + 3 -0.0100288 -0.0096205 0.0090285 0.0072742 0.0003670 0.0006389 + 7 8 9 10 + 1 0.0047387 -0.0048407 0.0009145 -0.0006730 + 2 0.0023712 -0.0029836 0.0008096 -0.0007877 + 3 0.0010741 0.0010766 0.0000293 0.0001609 + Max gradient component = 1.003E-02 + RMS gradient = 3.732E-03 + Gradient time: CPU 6.02 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2292598142 -0.2638137544 -0.0340328155 + 2 C -0.0424719285 0.5769495498 -0.0393329403 + 3 N -1.2879706529 -0.1844058085 0.0239090962 + 4 H 2.1186536086 0.3537941063 0.0912011549 + 5 H 1.3083900894 -0.9028824786 -0.9142292506 + 6 H 1.2184795334 -0.9053758048 0.8478390985 + 7 H -0.0383520050 1.2542219825 -0.8938605119 + 8 H -0.0653289980 1.2042605398 0.8522348560 + 9 H -1.3528350296 -0.8029783656 -0.7759662718 + 10 H -1.2838275784 -0.7813724336 0.8425953250 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151477337 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.148 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.950894 0.045005 0.061664 0.072358 0.075881 0.081424 + 0.083555 0.114005 0.150072 0.159995 0.165555 0.220460 + 0.299259 0.347447 0.347660 0.347735 0.348087 0.349212 + 0.368421 0.454267 0.454528 1.055029 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007751 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078662 + Step Taken. Stepsize is 0.087585 + + Maximum Tolerance Cnvgd? + Gradient 0.010242 0.000300 NO + Displacement 0.063854 0.001200 NO + Energy change 0.001551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2310150793 -0.2633852676 -0.0286197040 + 2 C -0.0424166454 0.5757473277 -0.0380252239 + 3 N -1.2898684335 -0.1839191439 0.0204974159 + 4 H 2.1200422945 0.3544837012 0.1025548252 + 5 H 1.3163327721 -0.8903511510 -0.9151856523 + 6 H 1.2172560646 -0.9190953010 0.8448339440 + 7 H -0.0585355414 1.2448887806 -0.8978270811 + 8 H -0.0452631408 1.2131896644 0.8477143067 + 9 H -1.3610327832 -0.8060117830 -0.7767678314 + 10 H -1.2835328130 -0.7771492945 0.8411827414 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0129894903 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525077 + N ( 3) 2.522614 1.461730 + H ( 4) 1.090568 2.178290 3.453129 + H ( 5) 1.089204 2.182901 2.857767 1.797598 + H ( 6) 1.092276 2.144941 2.739651 1.728585 1.763040 + H ( 7) 2.166415 1.089619 2.097854 2.557301 2.539648 3.057342 + H ( 8) 2.139421 1.091272 2.045787 2.445646 3.063763 2.478024 + H ( 9) 2.751887 2.047864 1.013753 3.773306 2.682267 3.047943 + H ( 10) 2.709882 2.035609 1.012663 3.662033 3.139577 2.504817 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745880 + H ( 9) 2.432560 2.906435 + H ( 10) 2.934861 2.344100 1.620063 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0841290666 3.49E-02 + 2 -134.9344351581 1.34E-02 + 3 -135.0996719490 4.00E-03 + 4 -135.1220758537 2.88E-03 + 5 -135.1516734182 2.91E-04 + 6 -135.1519824509 5.91E-05 + 7 -135.1519975747 8.53E-06 + 8 -135.1519979178 3.08E-06 + 9 -135.1519979542 9.02E-07 + 10 -135.1519979582 1.08E-07 + 11 -135.1519979582 2.70E-08 + 12 -135.1519979582 6.15E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.27 s + SCF energy in the final basis set = -135.1519979582 + Total energy in the final basis set = -135.1519979582 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.400 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.149 0.161 0.180 0.214 + 0.259 0.291 0.303 0.352 0.366 0.370 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.535 0.552 0.587 + 0.597 0.624 0.637 0.675 0.759 0.786 0.816 0.854 + 0.870 0.947 0.973 1.005 1.027 1.057 1.093 1.101 + 1.127 1.174 1.183 1.204 1.210 1.223 1.249 1.309 + 1.314 1.330 1.344 1.366 1.420 1.429 1.462 1.492 + 1.562 1.573 1.606 1.622 1.690 1.753 1.863 1.877 + 2.249 2.271 2.314 2.334 2.421 2.441 2.484 2.551 + 2.606 2.665 2.675 2.682 2.792 2.811 2.828 2.846 + 2.894 2.917 2.941 2.989 2.992 2.995 3.076 3.087 + 3.105 3.117 3.149 3.219 3.228 3.236 3.273 3.310 + 3.313 3.341 3.361 3.402 3.435 3.444 3.472 3.494 + 3.500 3.535 3.562 3.619 3.646 3.656 3.681 3.737 + 3.768 3.775 3.804 3.837 3.845 3.891 3.900 3.922 + 3.935 3.956 3.998 4.026 4.041 4.082 4.114 4.133 + 4.153 4.194 4.206 4.253 4.272 4.311 4.324 4.350 + 4.380 4.470 4.487 4.689 4.702 4.744 4.772 4.818 + 4.827 4.881 4.884 4.928 4.972 5.026 5.105 5.138 + 5.185 5.232 5.267 5.320 5.322 5.360 5.392 5.458 + 5.528 5.561 5.666 5.746 5.779 5.788 5.827 5.892 + 6.036 6.069 6.150 6.721 12.143 12.822 13.403 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.400 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.149 0.161 0.180 0.214 + 0.259 0.291 0.303 0.352 0.366 0.370 0.422 0.447 + 0.468 0.484 0.502 0.513 0.526 0.535 0.552 0.587 + 0.597 0.624 0.637 0.675 0.759 0.786 0.816 0.854 + 0.870 0.947 0.973 1.005 1.027 1.057 1.093 1.101 + 1.127 1.174 1.183 1.204 1.210 1.223 1.249 1.309 + 1.314 1.330 1.344 1.366 1.420 1.429 1.462 1.492 + 1.562 1.573 1.606 1.622 1.690 1.753 1.863 1.877 + 2.249 2.271 2.314 2.334 2.421 2.441 2.484 2.551 + 2.606 2.665 2.675 2.682 2.792 2.811 2.828 2.846 + 2.894 2.917 2.941 2.989 2.992 2.995 3.076 3.087 + 3.105 3.117 3.149 3.219 3.228 3.236 3.273 3.310 + 3.313 3.341 3.361 3.402 3.435 3.444 3.472 3.494 + 3.500 3.535 3.562 3.619 3.646 3.656 3.681 3.737 + 3.768 3.775 3.804 3.837 3.845 3.891 3.900 3.922 + 3.935 3.956 3.998 4.026 4.041 4.082 4.114 4.133 + 4.153 4.194 4.206 4.253 4.272 4.311 4.324 4.350 + 4.380 4.470 4.487 4.689 4.702 4.744 4.772 4.818 + 4.827 4.881 4.884 4.928 4.972 5.026 5.105 5.138 + 5.185 5.232 5.267 5.320 5.322 5.360 5.392 5.458 + 5.528 5.561 5.666 5.746 5.779 5.788 5.827 5.892 + 6.036 6.069 6.150 6.721 12.143 12.822 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316607 0.000000 + 2 C -0.126252 0.000000 + 3 N -0.414956 0.000000 + 4 H 0.098668 0.000000 + 5 H 0.102838 0.000000 + 6 H 0.093582 0.000000 + 7 H 0.114563 0.000000 + 8 H 0.111553 0.000000 + 9 H 0.167367 0.000000 + 10 H 0.169245 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9961 Y -0.8193 Z 0.0040 + Tot 1.2898 + Quadrupole Moments (Debye-Ang) + XX -24.3860 XY 2.1949 YY -20.1408 + XZ 0.1951 YZ 0.0022 ZZ -19.2326 + Octopole Moments (Debye-Ang^2) + XXX 4.4135 XXY -2.8771 XYY -2.2312 + YYY -1.0909 XXZ 0.1565 XYZ 0.1666 + YYZ 0.0523 XZZ -2.8363 YZZ -1.4905 + ZZZ 0.6311 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.0508 XXXY 9.5607 XXYY -38.6184 + XYYY 3.5737 YYYY -63.5096 XXXZ 2.3428 + XXYZ 0.5773 XYYZ 0.2972 YYYZ 0.2629 + XXZZ -34.7618 XYZZ 1.7701 YYZZ -14.5149 + XZZZ 0.6713 YZZZ 0.3197 ZZZZ -38.2872 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007797 -0.0002470 -0.0001529 -0.0004871 -0.0014067 0.0013474 + 2 0.0009959 -0.0001623 0.0000182 -0.0008018 -0.0017385 0.0018873 + 3 -0.0085389 -0.0078169 0.0053771 0.0066407 0.0009841 0.0011516 + 7 8 9 10 + 1 0.0018651 -0.0017697 -0.0001693 0.0002404 + 2 0.0017432 -0.0018745 -0.0000870 0.0000195 + 3 0.0011931 0.0012603 -0.0001008 -0.0001504 + Max gradient component = 8.539E-03 + RMS gradient = 2.820E-03 + Gradient time: CPU 6.02 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2310150793 -0.2633852676 -0.0286197040 + 2 C -0.0424166454 0.5757473277 -0.0380252239 + 3 N -1.2898684335 -0.1839191439 0.0204974159 + 4 H 2.1200422945 0.3544837012 0.1025548252 + 5 H 1.3163327721 -0.8903511510 -0.9151856523 + 6 H 1.2172560646 -0.9190953010 0.8448339440 + 7 H -0.0585355414 1.2448887806 -0.8978270811 + 8 H -0.0452631408 1.2131896644 0.8477143067 + 9 H -1.3610327832 -0.8060117830 -0.7767678314 + 10 H -1.2835328130 -0.7771492945 0.8411827414 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151997958 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.026835 0.045012 0.072347 0.075552 0.081415 0.083573 + 0.113991 0.143841 0.159855 0.159998 0.201717 0.220984 + 0.299623 0.347431 0.347669 0.347736 0.348093 0.353159 + 0.371241 0.454267 0.457059 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00067819 + Step Taken. Stepsize is 0.155772 + + Maximum Tolerance Cnvgd? + Gradient 0.003266 0.000300 NO + Displacement 0.114795 0.001200 NO + Energy change -0.000521 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.125955 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2322557406 -0.2639341106 -0.0207421258 + 2 C -0.0419997229 0.5739292285 -0.0310948471 + 3 N -1.2906477975 -0.1827416849 0.0218352025 + 4 H 2.1195959016 0.3558624900 0.1146271839 + 5 H 1.3309736078 -0.8631628661 -0.9243636518 + 6 H 1.2090396732 -0.9479847947 0.8316849731 + 7 H -0.0763524032 1.2227125789 -0.9053106887 + 8 H -0.0279593521 1.2336167932 0.8385615728 + 9 H -1.3529939504 -0.8099525257 -0.7718590338 + 10 H -1.2979148439 -0.7699475758 0.8470191556 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0024280717 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525073 + N ( 3) 2.524569 1.460984 + H ( 4) 1.090800 2.177449 3.453761 + H ( 5) 1.088739 2.179041 2.869001 1.785343 + H ( 6) 1.093205 2.150747 2.736767 1.744506 1.762319 + H ( 7) 2.169109 1.089198 2.075913 2.571749 2.516308 3.062893 + H ( 8) 2.137570 1.091644 2.065792 2.430335 3.057955 2.507907 + H ( 9) 2.746967 2.045132 1.013524 3.768801 2.688823 3.025628 + H ( 10) 2.722283 2.038237 1.012814 3.671951 3.171363 2.513315 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744578 + H ( 9) 2.404028 2.919820 + H ( 10) 2.921227 2.372157 1.620309 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0841384791 3.49E-02 + 2 -134.9349552144 1.34E-02 + 3 -135.1001375351 4.00E-03 + 4 -135.1225276721 2.87E-03 + 5 -135.1521004178 2.91E-04 + 6 -135.1524082962 5.90E-05 + 7 -135.1524233791 8.53E-06 + 8 -135.1524237217 3.08E-06 + 9 -135.1524237583 8.99E-07 + 10 -135.1524237622 1.08E-07 + 11 -135.1524237623 2.67E-08 + 12 -135.1524237623 5.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.72 s + SCF energy in the final basis set = -135.1524237623 + Total energy in the final basis set = -135.1524237623 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.179 0.214 + 0.260 0.291 0.303 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.535 0.551 0.586 + 0.597 0.623 0.637 0.675 0.760 0.785 0.817 0.858 + 0.868 0.946 0.973 1.006 1.025 1.056 1.093 1.102 + 1.126 1.170 1.186 1.204 1.212 1.224 1.250 1.308 + 1.316 1.329 1.343 1.364 1.421 1.426 1.461 1.492 + 1.565 1.570 1.605 1.621 1.689 1.752 1.867 1.873 + 2.249 2.268 2.318 2.331 2.420 2.437 2.486 2.551 + 2.606 2.667 2.675 2.678 2.792 2.812 2.831 2.849 + 2.893 2.916 2.942 2.987 2.991 2.998 3.076 3.080 + 3.106 3.119 3.148 3.219 3.223 3.244 3.272 3.313 + 3.314 3.338 3.358 3.404 3.438 3.441 3.473 3.494 + 3.505 3.531 3.560 3.622 3.645 3.655 3.682 3.735 + 3.768 3.779 3.803 3.833 3.847 3.889 3.900 3.923 + 3.934 3.959 3.996 4.029 4.045 4.080 4.115 4.131 + 4.155 4.191 4.205 4.256 4.269 4.310 4.325 4.353 + 4.375 4.469 4.484 4.693 4.706 4.745 4.768 4.816 + 4.831 4.877 4.882 4.930 4.967 5.031 5.104 5.132 + 5.185 5.240 5.270 5.311 5.322 5.359 5.385 5.452 + 5.527 5.560 5.667 5.750 5.776 5.793 5.820 5.891 + 6.041 6.070 6.147 6.722 12.130 12.818 13.403 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.179 0.214 + 0.260 0.291 0.303 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.535 0.551 0.586 + 0.597 0.623 0.637 0.675 0.760 0.785 0.817 0.858 + 0.868 0.946 0.973 1.006 1.025 1.056 1.093 1.102 + 1.126 1.170 1.186 1.204 1.212 1.224 1.250 1.308 + 1.316 1.329 1.343 1.364 1.421 1.426 1.461 1.492 + 1.565 1.570 1.605 1.621 1.689 1.752 1.867 1.873 + 2.249 2.268 2.318 2.331 2.420 2.437 2.486 2.551 + 2.606 2.667 2.675 2.678 2.792 2.812 2.831 2.849 + 2.893 2.916 2.942 2.987 2.991 2.998 3.076 3.080 + 3.106 3.119 3.148 3.219 3.223 3.244 3.272 3.313 + 3.314 3.338 3.358 3.404 3.438 3.441 3.473 3.494 + 3.505 3.531 3.560 3.622 3.645 3.655 3.682 3.735 + 3.768 3.779 3.803 3.833 3.847 3.889 3.900 3.923 + 3.934 3.959 3.996 4.029 4.045 4.080 4.115 4.131 + 4.155 4.191 4.205 4.256 4.269 4.310 4.325 4.353 + 4.375 4.469 4.484 4.693 4.706 4.745 4.768 4.816 + 4.831 4.877 4.882 4.930 4.967 5.031 5.104 5.132 + 5.185 5.240 5.270 5.311 5.322 5.359 5.385 5.452 + 5.527 5.560 5.667 5.750 5.776 5.793 5.820 5.891 + 6.041 6.070 6.147 6.722 12.130 12.818 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316368 0.000000 + 2 C -0.125878 0.000000 + 3 N -0.415425 0.000000 + 4 H 0.098132 0.000000 + 5 H 0.102506 0.000000 + 6 H 0.094395 0.000000 + 7 H 0.114038 0.000000 + 8 H 0.111693 0.000000 + 9 H 0.168210 0.000000 + 10 H 0.168698 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9901 Y -0.8214 Z 0.0065 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3664 XY 2.2068 YY -20.1423 + XZ 0.1464 YZ 0.0081 ZZ -19.2373 + Octopole Moments (Debye-Ang^2) + XXX 4.3718 XXY -2.8820 XYY -2.2285 + YYY -1.0822 XXZ 0.1072 XYZ 0.1832 + YYZ 0.0847 XZZ -2.8598 YZZ -1.4828 + ZZZ 0.3678 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.3002 XXXY 9.6707 XXYY -38.6482 + XYYY 3.6094 YYYY -63.4312 XXXZ 1.8912 + XXYZ 0.5361 XYYZ 0.4038 YYYZ 0.3174 + XXZZ -34.7724 XYZZ 1.7917 YYZZ -14.5190 + XZZZ 0.4773 YZZZ 0.2941 ZZZZ -38.2542 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004825 -0.0000160 -0.0001243 -0.0001535 -0.0006591 0.0005843 + 2 0.0012497 -0.0007535 0.0002996 -0.0004037 -0.0006213 0.0002059 + 3 -0.0056221 -0.0045880 0.0017944 0.0044412 0.0011045 0.0010950 + 7 8 9 10 + 1 -0.0007869 0.0007233 -0.0002318 0.0001815 + 2 0.0005339 -0.0004438 -0.0001670 0.0001003 + 3 0.0010016 0.0007737 0.0000078 -0.0000083 + Max gradient component = 5.622E-03 + RMS gradient = 1.686E-03 + Gradient time: CPU 6.04 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2322557406 -0.2639341106 -0.0207421258 + 2 C -0.0419997229 0.5739292285 -0.0310948471 + 3 N -1.2906477975 -0.1827416849 0.0218352025 + 4 H 2.1195959016 0.3558624900 0.1146271839 + 5 H 1.3309736078 -0.8631628661 -0.9243636518 + 6 H 1.2090396732 -0.9479847947 0.8316849731 + 7 H -0.0763524032 1.2227125789 -0.9053106887 + 8 H -0.0279593521 1.2336167932 0.8385615728 + 9 H -1.3529939504 -0.8099525257 -0.7718590338 + 10 H -1.2979148439 -0.7699475758 0.8470191556 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152423762 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017438 0.045020 0.072351 0.075469 0.081458 0.083596 + 0.114107 0.155098 0.159965 0.159999 0.160344 0.209843 + 0.225621 0.299627 0.347449 0.347669 0.347772 0.348106 + 0.359014 0.371607 0.454269 0.457073 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00016177 + Step Taken. Stepsize is 0.085460 + + Maximum Tolerance Cnvgd? + Gradient 0.002114 0.000300 NO + Displacement 0.058798 0.001200 NO + Energy change -0.000426 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076437 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2316837158 -0.2647046577 -0.0162239918 + 2 C -0.0420572817 0.5743052228 -0.0265039193 + 3 N -1.2903387912 -0.1828676092 0.0243219435 + 4 H 2.1187500458 0.3547685742 0.1207931564 + 5 H 1.3360805670 -0.8443242378 -0.9328569375 + 6 H 1.2032906343 -0.9660720288 0.8208112777 + 7 H -0.0737829508 1.2106183554 -0.9107244548 + 8 H -0.0297642945 1.2463122140 0.8331921005 + 9 H -1.3452548778 -0.8152444897 -0.7657856485 + 10 H -1.3046099139 -0.7643938105 0.8533342143 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0056836992 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525274 + N ( 3) 2.523676 1.460856 + H ( 4) 1.090600 2.176920 3.452571 + H ( 5) 1.089529 2.175603 2.872594 1.777800 + H ( 6) 1.092406 2.154436 2.732397 1.752915 1.762898 + H ( 7) 2.163551 1.089838 2.072709 2.569768 2.492187 3.060574 + H ( 8) 2.143812 1.091248 2.070235 2.432792 3.058631 2.532829 + H ( 9) 2.739626 2.043455 1.013502 3.762218 2.686693 3.005848 + H ( 10) 2.727381 2.039674 1.012738 3.675396 3.189062 2.516207 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744837 + H ( 9) 2.396199 2.921859 + H ( 10) 2.920190 2.380877 1.620428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0839935440 3.49E-02 + 2 -134.9351211009 1.34E-02 + 3 -135.1002681854 4.00E-03 + 4 -135.1226425071 2.87E-03 + 5 -135.1522080206 2.91E-04 + 6 -135.1525153124 5.90E-05 + 7 -135.1525303785 8.52E-06 + 8 -135.1525307203 3.08E-06 + 9 -135.1525307567 8.98E-07 + 10 -135.1525307607 1.07E-07 + 11 -135.1525307608 2.62E-08 + 12 -135.1525307607 5.68E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.51 s + SCF energy in the final basis set = -135.1525307607 + Total energy in the final basis set = -135.1525307607 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.260 0.291 0.304 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.636 0.675 0.761 0.786 0.817 0.860 + 0.868 0.945 0.973 1.007 1.025 1.055 1.094 1.102 + 1.126 1.169 1.189 1.203 1.213 1.225 1.250 1.307 + 1.317 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.865 1.872 + 2.247 2.268 2.319 2.332 2.419 2.436 2.486 2.551 + 2.606 2.666 2.675 2.677 2.792 2.813 2.833 2.850 + 2.892 2.916 2.942 2.985 2.992 2.999 3.074 3.078 + 3.106 3.121 3.148 3.219 3.221 3.247 3.272 3.312 + 3.317 3.337 3.357 3.404 3.438 3.442 3.474 3.493 + 3.506 3.529 3.558 3.624 3.645 3.655 3.683 3.734 + 3.764 3.784 3.806 3.828 3.847 3.890 3.899 3.927 + 3.930 3.961 3.995 4.032 4.047 4.078 4.115 4.129 + 4.157 4.192 4.201 4.257 4.267 4.311 4.324 4.355 + 4.374 4.468 4.481 4.693 4.707 4.748 4.767 4.816 + 4.835 4.876 4.882 4.930 4.965 5.033 5.103 5.130 + 5.186 5.242 5.270 5.307 5.324 5.359 5.383 5.450 + 5.526 5.559 5.668 5.749 5.775 5.797 5.815 5.891 + 6.041 6.071 6.146 6.722 12.121 12.814 13.407 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.260 0.291 0.304 0.352 0.365 0.370 0.421 0.448 + 0.468 0.484 0.502 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.636 0.675 0.761 0.786 0.817 0.860 + 0.868 0.945 0.973 1.007 1.025 1.055 1.094 1.102 + 1.126 1.169 1.189 1.203 1.213 1.225 1.250 1.307 + 1.317 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.865 1.872 + 2.247 2.268 2.319 2.332 2.419 2.436 2.486 2.551 + 2.606 2.666 2.675 2.677 2.792 2.813 2.833 2.850 + 2.892 2.916 2.942 2.985 2.992 2.999 3.074 3.078 + 3.106 3.121 3.148 3.219 3.221 3.247 3.272 3.312 + 3.317 3.337 3.357 3.404 3.438 3.442 3.474 3.493 + 3.506 3.529 3.558 3.624 3.645 3.655 3.683 3.734 + 3.764 3.784 3.806 3.828 3.847 3.890 3.899 3.927 + 3.930 3.961 3.995 4.032 4.047 4.078 4.115 4.129 + 4.157 4.192 4.201 4.257 4.267 4.311 4.324 4.355 + 4.374 4.468 4.481 4.693 4.707 4.748 4.767 4.816 + 4.835 4.876 4.882 4.930 4.965 5.033 5.103 5.130 + 5.186 5.242 5.270 5.307 5.324 5.359 5.383 5.450 + 5.526 5.559 5.668 5.749 5.775 5.797 5.815 5.891 + 6.041 6.071 6.146 6.722 12.121 12.814 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316463 0.000000 + 2 C -0.125609 0.000000 + 3 N -0.415675 0.000000 + 4 H 0.097831 0.000000 + 5 H 0.102101 0.000000 + 6 H 0.095172 0.000000 + 7 H 0.113260 0.000000 + 8 H 0.112244 0.000000 + 9 H 0.168282 0.000000 + 10 H 0.168857 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9905 Y -0.8198 Z 0.0113 + Tot 1.2858 + Quadrupole Moments (Debye-Ang) + XX -24.3724 XY 2.2105 YY -20.1387 + XZ 0.0843 YZ 0.0093 ZZ -19.2354 + Octopole Moments (Debye-Ang^2) + XXX 4.3843 XXY -2.8669 XYY -2.2271 + YYY -1.0801 XXZ 0.0911 XYZ 0.1683 + YYZ 0.1012 XZZ -2.8603 YZZ -1.4746 + ZZZ 0.2074 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2298 XXXY 9.6791 XXYY -38.6473 + XYYY 3.6255 YYYY -63.4556 XXXZ 1.7186 + XXYZ 0.4993 XYYZ 0.4701 YYYZ 0.3531 + XXZZ -34.7466 XYZZ 1.8043 YYZZ -14.5377 + XZZZ 0.4272 YZZZ 0.2749 ZZZZ -38.2328 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002946 -0.0000344 0.0000409 -0.0001925 -0.0001469 0.0001197 + 2 0.0008779 -0.0006022 0.0001284 -0.0002786 -0.0002152 -0.0001137 + 3 -0.0034943 -0.0025188 0.0012913 0.0030535 0.0005644 0.0004810 + 7 8 9 10 + 1 -0.0007626 0.0007756 -0.0001079 0.0000135 + 2 0.0001945 0.0000636 -0.0001616 0.0001069 + 3 0.0003815 0.0002977 -0.0000215 -0.0000348 + Max gradient component = 3.494E-03 + RMS gradient = 1.050E-03 + Gradient time: CPU 6.11 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2316837158 -0.2647046577 -0.0162239918 + 2 C -0.0420572817 0.5743052228 -0.0265039193 + 3 N -1.2903387912 -0.1828676092 0.0243219435 + 4 H 2.1187500458 0.3547685742 0.1207931564 + 5 H 1.3360805670 -0.8443242378 -0.9328569375 + 6 H 1.2032906343 -0.9660720288 0.8208112777 + 7 H -0.0737829508 1.2106183554 -0.9107244548 + 8 H -0.0297642945 1.2463122140 0.8331921005 + 9 H -1.3452548778 -0.8152444897 -0.7657856485 + 10 H -1.3046099139 -0.7643938105 0.8533342143 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152530761 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014467 0.045034 0.072356 0.075057 0.081408 0.083548 + 0.114054 0.145271 0.159954 0.160000 0.160003 0.160181 + 0.193889 0.221018 0.299678 0.347444 0.347667 0.347934 + 0.348038 0.351095 0.370447 0.454263 0.456730 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004291 + Step Taken. Stepsize is 0.039354 + + Maximum Tolerance Cnvgd? + Gradient 0.001242 0.000300 NO + Displacement 0.023720 0.001200 NO + Energy change -0.000107 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041744 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312895801 -0.2652517382 -0.0138657275 + 2 C -0.0422317635 0.5747091317 -0.0245075606 + 3 N -1.2902852958 -0.1828217888 0.0260279044 + 4 H 2.1186983388 0.3535615902 0.1233646008 + 5 H 1.3368756886 -0.8341454539 -0.9378208611 + 6 H 1.2013431366 -0.9750165633 0.8150224471 + 7 H -0.0677628013 1.2047877343 -0.9137790666 + 8 H -0.0358306368 1.2517985251 0.8305942223 + 9 H -1.3414503666 -0.8180742236 -0.7619217036 + 10 H -1.3066490271 -0.7611496806 0.8572434854 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0079116681 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525616 + N ( 3) 2.523237 1.460837 + H ( 4) 1.090530 2.177244 3.452296 + H ( 5) 1.090175 2.172775 2.873187 1.774263 + H ( 6) 1.091659 2.157067 2.730988 1.756431 1.763710 + H ( 7) 2.158332 1.090163 2.074430 2.565320 2.476052 3.057929 + H ( 8) 2.149453 1.090729 2.068603 2.439057 3.059865 2.547459 + H ( 9) 2.735725 2.042448 1.013424 3.758868 2.684144 2.996195 + H ( 10) 2.728714 2.039793 1.012744 3.676162 3.196218 2.517448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745299 + H ( 9) 2.395268 2.919781 + H ( 10) 2.921690 2.380683 1.620539 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0838859541 3.49E-02 + 2 -134.9351788391 1.34E-02 + 3 -135.1003174245 4.00E-03 + 4 -135.1226782077 2.87E-03 + 5 -135.1522317940 2.91E-04 + 6 -135.1525392768 5.89E-05 + 7 -135.1525543196 8.51E-06 + 8 -135.1525546607 3.07E-06 + 9 -135.1525546969 8.98E-07 + 10 -135.1525547009 1.07E-07 + 11 -135.1525547010 2.59E-08 + 12 -135.1525547010 5.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.45 s + SCF energy in the final basis set = -135.1525547010 + Total energy in the final basis set = -135.1525547010 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.863 1.873 + 2.246 2.268 2.319 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.834 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.073 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.318 3.336 3.358 3.403 3.438 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.734 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.927 + 3.930 3.962 3.996 4.032 4.047 4.077 4.114 4.128 + 4.158 4.192 4.199 4.257 4.266 4.311 4.323 4.356 + 4.374 4.468 4.481 4.693 4.707 4.749 4.767 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.186 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.891 + 6.040 6.071 6.145 6.723 12.121 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.863 1.873 + 2.246 2.268 2.319 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.834 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.073 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.318 3.336 3.358 3.403 3.438 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.734 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.927 + 3.930 3.962 3.996 4.032 4.047 4.077 4.114 4.128 + 4.158 4.192 4.199 4.257 4.266 4.311 4.323 4.356 + 4.374 4.468 4.481 4.693 4.707 4.749 4.767 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.186 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.891 + 6.040 6.071 6.145 6.723 12.121 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316605 0.000000 + 2 C -0.125575 0.000000 + 3 N -0.415697 0.000000 + 4 H 0.097767 0.000000 + 5 H 0.101795 0.000000 + 6 H 0.095664 0.000000 + 7 H 0.112802 0.000000 + 8 H 0.112652 0.000000 + 9 H 0.168118 0.000000 + 10 H 0.169078 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9924 Y -0.8186 Z 0.0139 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3799 XY 2.2101 YY -20.1398 + XZ 0.0471 YZ 0.0065 ZZ -19.2314 + Octopole Moments (Debye-Ang^2) + XXX 4.4092 XXY -2.8539 XYY -2.2265 + YYY -1.0813 XXZ 0.0860 XYZ 0.1491 + YYZ 0.1088 XZZ -2.8558 YZZ -1.4690 + ZZZ 0.1297 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1901 XXXY 9.6839 XXYY -38.6531 + XYYY 3.6395 YYYY -63.4652 XXXZ 1.6822 + XXYZ 0.4775 XYYZ 0.5001 YYYZ 0.3716 + XXZZ -34.7359 XYZZ 1.8125 YYZZ -14.5488 + XZZZ 0.4194 YZZZ 0.2686 ZZZZ -38.2205 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002594 -0.0001492 0.0000605 -0.0001825 0.0000348 -0.0000369 + 2 0.0004784 -0.0003501 0.0000483 -0.0002495 -0.0000162 -0.0000645 + 3 -0.0023299 -0.0017937 0.0015368 0.0024047 0.0000985 0.0000587 + 7 8 9 10 + 1 -0.0001873 0.0002112 0.0000354 -0.0000455 + 2 0.0000566 0.0000614 -0.0000439 0.0000795 + 3 0.0000298 0.0000020 -0.0000026 -0.0000043 + Max gradient component = 2.405E-03 + RMS gradient = 7.627E-04 + Gradient time: CPU 6.09 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312895801 -0.2652517382 -0.0138657275 + 2 C -0.0422317635 0.5747091317 -0.0245075606 + 3 N -1.2902852958 -0.1828217888 0.0260279044 + 4 H 2.1186983388 0.3535615902 0.1233646008 + 5 H 1.3368756886 -0.8341454539 -0.9378208611 + 6 H 1.2013431366 -0.9750165633 0.8150224471 + 7 H -0.0677628013 1.2047877343 -0.9137790666 + 8 H -0.0358306368 1.2517985251 0.8305942223 + 9 H -1.3414503666 -0.8180742236 -0.7619217036 + 10 H -1.3066490271 -0.7611496806 0.8572434854 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152554701 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015410 0.044643 0.072284 0.074040 0.081031 0.083442 + 0.114040 0.128334 0.159638 0.159992 0.160010 0.160137 + 0.189373 0.220611 0.299670 0.347146 0.347527 0.347718 + 0.348028 0.349653 0.370673 0.454290 0.456533 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000177 + Step Taken. Stepsize is 0.004546 + + Maximum Tolerance Cnvgd? + Gradient 0.000280 0.000300 YES + Displacement 0.002475 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312077143 -0.2653449558 -0.0136263540 + 2 C -0.0422005516 0.5748848880 -0.0245321745 + 3 N -1.2902506788 -0.1827803222 0.0263482018 + 4 H 2.1187109405 0.3533782153 0.1233384889 + 5 H 1.3364003737 -0.8335168170 -0.9381764211 + 6 H 1.2014651285 -0.9753999766 0.8148521142 + 7 H -0.0661633182 1.2044914458 -0.9141579654 + 8 H -0.0374582000 1.2519862863 0.8304734904 + 9 H -1.3417143164 -0.8179912571 -0.7616240606 + 10 H -1.3060002389 -0.7613099739 0.8574624209 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0077738083 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525672 + N ( 3) 2.523126 1.460916 + H ( 4) 1.090523 2.177262 3.452230 + H ( 5) 1.090265 2.172299 2.872814 1.774132 + H ( 6) 1.091531 2.157465 2.731050 1.756469 1.763930 + H ( 7) 2.157440 1.090143 2.075443 2.564073 2.474114 3.057496 + H ( 8) 2.150421 1.090653 2.067526 2.440615 3.060218 2.548808 + H ( 9) 2.735845 2.042583 1.013431 3.758964 2.683973 2.996300 + H ( 10) 2.728040 2.039735 1.012766 3.675611 3.195593 2.516949 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745514 + H ( 9) 2.395983 2.919018 + H ( 10) 2.922364 2.379767 1.620472 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837862099 3.49E-02 + 2 -134.9351820903 1.34E-02 + 3 -135.1003225635 4.00E-03 + 4 -135.1226791012 2.87E-03 + 5 -135.1522325931 2.91E-04 + 6 -135.1525403537 5.89E-05 + 7 -135.1525553924 8.51E-06 + 8 -135.1525557334 3.07E-06 + 9 -135.1525557696 8.99E-07 + 10 -135.1525557736 1.07E-07 + 11 -135.1525557737 2.59E-08 + 12 -135.1525557736 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 26.35 s + SCF energy in the final basis set = -135.1525557736 + Total energy in the final basis set = -135.1525557736 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.319 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.926 + 3.931 3.962 3.996 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.121 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.248 3.272 3.311 + 3.319 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.762 3.787 3.809 3.825 3.848 3.892 3.898 3.926 + 3.931 3.962 3.996 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.449 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.121 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316599 0.000000 + 2 C -0.125595 0.000000 + 3 N -0.415685 0.000000 + 4 H 0.097767 0.000000 + 5 H 0.101746 0.000000 + 6 H 0.095718 0.000000 + 7 H 0.112787 0.000000 + 8 H 0.112706 0.000000 + 9 H 0.168052 0.000000 + 10 H 0.169103 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9930 Y -0.8185 Z 0.0131 + Tot 1.2869 + Quadrupole Moments (Debye-Ang) + XX -24.3819 XY 2.2098 YY -20.1401 + XZ 0.0462 YZ 0.0044 ZZ -19.2302 + Octopole Moments (Debye-Ang^2) + XXX 4.4126 XXY -2.8532 XYY -2.2272 + YYY -1.0833 XXZ 0.0795 XYZ 0.1450 + YYZ 0.1092 XZZ -2.8536 YZZ -1.4686 + ZZZ 0.1224 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1809 XXXY 9.6842 XXYY -38.6528 + XYYY 3.6415 YYYY -63.4707 XXXZ 1.7019 + XXYZ 0.4766 XYYZ 0.4995 YYYZ 0.3726 + XXZZ -34.7352 XYZZ 1.8127 YYZZ -14.5493 + XZZZ 0.4245 YZZZ 0.2703 ZZZZ -38.2201 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002575 -0.0001312 0.0000535 -0.0001902 0.0000263 -0.0000228 + 2 0.0003835 -0.0002220 0.0000517 -0.0002512 -0.0000022 -0.0000195 + 3 -0.0022293 -0.0018888 0.0016968 0.0023793 0.0000220 0.0000110 + 7 8 9 10 + 1 -0.0000103 0.0000227 0.0000396 -0.0000451 + 2 0.0000455 0.0000020 -0.0000375 0.0000498 + 3 0.0000116 -0.0000040 -0.0000005 0.0000019 + Max gradient component = 2.379E-03 + RMS gradient = 7.632E-04 + Gradient time: CPU 6.11 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312077143 -0.2653449558 -0.0136263540 + 2 C -0.0422005516 0.5748848880 -0.0245321745 + 3 N -1.2902506788 -0.1827803222 0.0263482018 + 4 H 2.1187109405 0.3533782153 0.1233384889 + 5 H 1.3364003737 -0.8335168170 -0.9381764211 + 6 H 1.2014651285 -0.9753999766 0.8148521142 + 7 H -0.0661633182 1.2044914458 -0.9141579654 + 8 H -0.0374582000 1.2519862863 0.8304734904 + 9 H -1.3417143164 -0.8179912571 -0.7616240606 + 10 H -1.3060002389 -0.7613099739 0.8574624209 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152555774 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015588 0.031877 0.071942 0.074542 0.079833 0.083313 + 0.114077 0.139316 0.159353 0.160003 0.160101 0.160134 + 0.192197 0.221475 0.299709 0.346550 0.347538 0.347783 + 0.348050 0.351080 0.370750 0.454237 0.456549 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003202 + + Maximum Tolerance Cnvgd? + Gradient 0.000072 0.000300 YES + Displacement 0.002356 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002807 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0078296198 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525674 + N ( 3) 2.523111 1.460958 + H ( 4) 1.090527 2.177234 3.452214 + H ( 5) 1.090272 2.172191 2.872675 1.774186 + H ( 6) 1.091497 2.157508 2.731128 1.756363 1.764025 + H ( 7) 2.157288 1.090112 2.075693 2.563783 2.473865 3.057409 + H ( 8) 2.150567 1.090642 2.067164 2.440948 3.060274 2.548754 + H ( 9) 2.736284 2.042628 1.013434 3.759292 2.684260 2.997145 + H ( 10) 2.727389 2.039704 1.012777 3.675139 3.194613 2.516307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745657 + H ( 9) 2.395853 2.918756 + H ( 10) 2.922507 2.379692 1.620423 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837650846 3.49E-02 + 2 -134.9351836779 1.34E-02 + 3 -135.1003246406 4.00E-03 + 4 -135.1226794285 2.87E-03 + 5 -135.1522326817 2.91E-04 + 6 -135.1525406029 5.89E-05 + 7 -135.1525556397 8.51E-06 + 8 -135.1525559807 3.07E-06 + 9 -135.1525560169 8.99E-07 + 10 -135.1525560209 1.07E-07 + 11 -135.1525560210 2.59E-08 + 12 -135.1525560209 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.91 s + SCF energy in the final basis set = -135.1525560209 + Total energy in the final basis set = -135.1525560209 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316574 0.000000 + 2 C -0.125615 0.000000 + 3 N -0.415664 0.000000 + 4 H 0.097768 0.000000 + 5 H 0.101734 0.000000 + 6 H 0.095718 0.000000 + 7 H 0.112802 0.000000 + 8 H 0.112715 0.000000 + 9 H 0.168030 0.000000 + 10 H 0.169085 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8185 Z 0.0117 + Tot 1.2872 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2097 YY -20.1406 + XZ 0.0498 YZ 0.0028 ZZ -19.2297 + Octopole Moments (Debye-Ang^2) + XXX 4.4138 XXY -2.8535 XYY -2.2273 + YYY -1.0846 XXZ 0.0705 XYZ 0.1445 + YYZ 0.1093 XZZ -2.8524 YZZ -1.4688 + ZZZ 0.1174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1797 XXXY 9.6851 XXYY -38.6526 + XYYY 3.6424 YYYY -63.4719 XXXZ 1.7192 + XXYZ 0.4774 XYYZ 0.4966 YYYZ 0.3724 + XXZZ -34.7359 XYZZ 1.8125 YYZZ -14.5487 + XZZZ 0.4288 YZZZ 0.2721 ZZZZ -38.2207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002545 -0.0001071 0.0000420 -0.0001917 0.0000166 -0.0000137 + 2 0.0003481 -0.0001739 0.0000613 -0.0002501 0.0000040 0.0000018 + 3 -0.0022193 -0.0019605 0.0017569 0.0023899 0.0000071 0.0000061 + 7 8 9 10 + 1 0.0000293 -0.0000312 0.0000377 -0.0000363 + 2 0.0000328 -0.0000282 -0.0000331 0.0000373 + 3 0.0000136 0.0000101 -0.0000017 -0.0000021 + Max gradient component = 2.390E-03 + RMS gradient = 7.726E-04 + Gradient time: CPU 6.07 s wall 7.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152556021 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010109 0.016159 0.072303 0.076607 0.082318 0.083681 + 0.114121 0.158212 0.160001 0.160076 0.160132 0.171635 + 0.204644 0.222063 0.299719 0.347457 0.347673 0.348001 + 0.348436 0.353200 0.370215 0.454184 0.456750 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.006578 + + Maximum Tolerance Cnvgd? + Gradient 0.000057 0.000300 YES + Displacement 0.004626 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525674 + N ( 3) 2.523111 1.460958 + H ( 4) 1.090527 2.177234 3.452214 + H ( 5) 1.090272 2.172191 2.872675 1.774186 + H ( 6) 1.091497 2.157508 2.731128 1.756363 1.764025 + H ( 7) 2.157288 1.090112 2.075693 2.563783 2.473865 3.057409 + H ( 8) 2.150567 1.090642 2.067164 2.440948 3.060274 2.548754 + H ( 9) 2.736284 2.042628 1.013434 3.759292 2.684260 2.997145 + H ( 10) 2.727389 2.039704 1.012777 3.675139 3.194613 2.516307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745657 + H ( 9) 2.395853 2.918756 + H ( 10) 2.922507 2.379692 1.620423 + + Final energy is -135.152556020901 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090112 +H 1 1.090642 2 106.352517 +N 1 1.460958 2 108.027864 3 -114.958317 0 +H 4 1.012777 1 109.756129 2 178.678083 0 +H 4 1.013434 1 109.960990 2 -64.834715 0 +C 1 1.525674 2 110.003650 3 118.423612 0 +H 7 1.090272 1 111.181269 2 54.196364 0 +H 7 1.090527 1 111.571348 2 -67.574413 0 +H 7 1.091497 1 109.939297 2 173.623331 0 +$end + +PES scan, value: -170.0000 energy: -135.1525560209 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525674 + N ( 3) 2.523111 1.460958 + H ( 4) 1.090527 2.177234 3.452214 + H ( 5) 1.090272 2.172191 2.872675 1.774186 + H ( 6) 1.091497 2.157508 2.731128 1.756363 1.764025 + H ( 7) 2.157288 1.090112 2.075693 2.563783 2.473865 3.057409 + H ( 8) 2.150567 1.090642 2.067164 2.440948 3.060274 2.548754 + H ( 9) 2.736284 2.042628 1.013434 3.759292 2.684260 2.997145 + H ( 10) 2.727389 2.039704 1.012777 3.675139 3.194613 2.516307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745657 + H ( 9) 2.395853 2.918756 + H ( 10) 2.922507 2.379692 1.620423 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837650820 3.49E-02 + 2 -134.9351836753 1.34E-02 + 3 -135.1003246380 4.00E-03 + 4 -135.1226794259 2.87E-03 + 5 -135.1522326791 2.91E-04 + 6 -135.1525406003 5.89E-05 + 7 -135.1525556371 8.51E-06 + 8 -135.1525559780 3.07E-06 + 9 -135.1525560143 8.99E-07 + 10 -135.1525560183 1.07E-07 + 11 -135.1525560184 2.59E-08 + 12 -135.1525560183 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 24.74 s + SCF energy in the final basis set = -135.1525560183 + Total energy in the final basis set = -135.1525560183 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.179 0.214 + 0.259 0.291 0.304 0.353 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.527 0.534 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.786 0.816 0.860 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.126 1.168 1.189 1.203 1.214 1.225 1.250 1.307 + 1.317 1.328 1.343 1.363 1.419 1.426 1.460 1.492 + 1.566 1.569 1.605 1.622 1.689 1.752 1.862 1.873 + 2.246 2.268 2.318 2.333 2.419 2.436 2.485 2.551 + 2.606 2.665 2.675 2.678 2.793 2.813 2.835 2.850 + 2.892 2.916 2.941 2.985 2.992 3.000 3.074 3.077 + 3.106 3.123 3.147 3.218 3.221 3.247 3.272 3.311 + 3.318 3.336 3.358 3.403 3.439 3.442 3.475 3.493 + 3.506 3.530 3.557 3.626 3.645 3.655 3.684 3.735 + 3.763 3.787 3.809 3.825 3.848 3.893 3.898 3.926 + 3.931 3.962 3.995 4.032 4.047 4.077 4.114 4.127 + 4.158 4.192 4.198 4.257 4.266 4.312 4.323 4.356 + 4.374 4.469 4.481 4.693 4.707 4.749 4.768 4.815 + 4.837 4.876 4.882 4.931 4.965 5.033 5.104 5.128 + 5.187 5.242 5.269 5.306 5.324 5.359 5.383 5.450 + 5.526 5.558 5.669 5.750 5.774 5.798 5.814 5.890 + 6.040 6.070 6.145 6.723 12.122 12.811 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316574 0.000000 + 2 C -0.125615 0.000000 + 3 N -0.415664 0.000000 + 4 H 0.097768 0.000000 + 5 H 0.101734 0.000000 + 6 H 0.095718 0.000000 + 7 H 0.112802 0.000000 + 8 H 0.112715 0.000000 + 9 H 0.168030 0.000000 + 10 H 0.169085 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8185 Z 0.0117 + Tot 1.2872 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2097 YY -20.1406 + XZ 0.0498 YZ 0.0028 ZZ -19.2297 + Octopole Moments (Debye-Ang^2) + XXX 4.4138 XXY -2.8535 XYY -2.2273 + YYY -1.0846 XXZ 0.0705 XYZ 0.1445 + YYZ 0.1093 XZZ -2.8524 YZZ -1.4688 + ZZZ 0.1174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.1797 XXXY 9.6851 XXYY -38.6526 + XYYY 3.6424 YYYY -63.4719 XXXZ 1.7192 + XXYZ 0.4774 XYYZ 0.4966 YYYZ 0.3724 + XXZZ -34.7359 XYZZ 1.8125 YYZZ -14.5487 + XZZZ 0.4288 YZZZ 0.2721 ZZZZ -38.2207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002545 -0.0001071 0.0000420 -0.0001917 0.0000166 -0.0000137 + 2 0.0003481 -0.0001739 0.0000613 -0.0002501 0.0000040 0.0000018 + 3 -0.0022193 -0.0019605 0.0017569 0.0023899 0.0000071 0.0000061 + 7 8 9 10 + 1 0.0000293 -0.0000312 0.0000377 -0.0000363 + 2 0.0000328 -0.0000282 -0.0000331 0.0000373 + 3 0.0000136 0.0000101 -0.0000017 -0.0000021 + Max gradient component = 2.390E-03 + RMS gradient = 7.726E-04 + Gradient time: CPU 6.09 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2311845534 -0.2653745344 -0.0135327807 + 2 C -0.0421681633 0.5749425930 -0.0246080615 + 3 N -1.2902534712 -0.1827263583 0.0265580396 + 4 H 2.1187115890 0.3533700772 0.1232116326 + 5 H 1.3361660668 -0.8337072732 -0.9380162378 + 6 H 1.2015856441 -0.9751171412 0.8151735563 + 7 H -0.0658452739 1.2043827688 -0.9143208304 + 8 H -0.0378090734 1.2519470953 0.8304625744 + 9 H -1.3422550328 -0.8174066885 -0.7618106765 + 10 H -1.3053199856 -0.7619130057 0.8572405245 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152556018 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -170.000 -160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054053 0.072200 0.075672 0.081359 + 0.083553 0.114215 0.135859 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220149 0.298265 0.346403 0.347386 + 0.347519 0.347812 0.347997 0.368447 0.454023 0.455107 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01647859 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01360497 + Step Taken. Stepsize is 0.171932 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171927 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299786 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2325299666 -0.2617255206 -0.0470105168 + 2 C -0.0429573577 0.5752478721 -0.0638467367 + 3 N -1.2867948076 -0.1825520690 0.0503805532 + 4 H 2.1033820446 0.3410046531 0.2129674287 + 5 H 1.3826024968 -0.8290026827 -0.9658880589 + 6 H 1.1588933803 -0.9725658797 0.7780203622 + 7 H -0.0538128203 1.2290588879 -0.9360510877 + 8 H -0.0525598642 1.2273298640 0.8103504764 + 9 H -1.3716959646 -0.8273467054 -0.7268489928 + 10 H -1.2655902209 -0.7510508869 0.8882843130 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0363087014 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525672 + N ( 3) 2.522449 1.460972 + H ( 4) 1.090530 2.176756 3.434217 + H ( 5) 1.090257 2.194953 2.928546 1.810564 + H ( 6) 1.091509 2.132818 2.671137 1.713713 1.764050 + H ( 7) 2.160442 1.090104 2.118003 2.600456 2.509940 3.042343 + H ( 8) 2.145649 1.090653 2.022043 2.406351 3.072982 2.511614 + H ( 9) 2.750291 2.042643 1.013437 3.784768 2.764652 2.947813 + H ( 10) 2.711977 2.039719 1.012780 3.605359 3.233722 2.437078 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746403 + H ( 9) 2.451405 2.885273 + H ( 10) 2.952531 2.321962 1.620412 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17809 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 8.29E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856299058 3.49E-02 + 2 -134.9331760138 1.34E-02 + 3 -135.0981649737 3.99E-03 + 4 -135.1204759416 2.87E-03 + 5 -135.1500295201 2.89E-04 + 6 -135.1503341495 5.91E-05 + 7 -135.1503492887 8.53E-06 + 8 -135.1503496328 3.06E-06 + 9 -135.1503496688 9.03E-07 + 10 -135.1503496728 1.10E-07 + 11 -135.1503496729 2.81E-08 + 12 -135.1503496729 6.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.30 s + SCF energy in the final basis set = -135.1503496729 + Total energy in the final basis set = -135.1503496729 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.571 -0.505 + -0.482 -0.473 -0.418 -0.400 -0.304 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.303 0.346 0.368 0.372 0.422 0.449 + 0.468 0.485 0.503 0.512 0.526 0.534 0.553 0.587 + 0.598 0.622 0.631 0.671 0.758 0.779 0.826 0.860 + 0.884 0.938 0.979 1.002 1.027 1.051 1.091 1.098 + 1.126 1.166 1.192 1.201 1.216 1.232 1.248 1.299 + 1.309 1.327 1.345 1.376 1.417 1.429 1.463 1.490 + 1.557 1.574 1.603 1.627 1.692 1.749 1.855 1.870 + 2.244 2.255 2.329 2.338 2.426 2.437 2.487 2.550 + 2.605 2.657 2.675 2.691 2.792 2.811 2.827 2.849 + 2.892 2.919 2.946 2.987 2.991 2.999 3.065 3.079 + 3.105 3.128 3.145 3.216 3.226 3.242 3.268 3.304 + 3.323 3.348 3.369 3.401 3.426 3.441 3.474 3.489 + 3.500 3.532 3.569 3.603 3.653 3.662 3.673 3.735 + 3.758 3.776 3.797 3.827 3.843 3.898 3.902 3.920 + 3.941 3.960 3.999 4.035 4.044 4.083 4.101 4.130 + 4.165 4.201 4.206 4.249 4.263 4.318 4.322 4.350 + 4.391 4.468 4.486 4.674 4.693 4.735 4.773 4.820 + 4.829 4.889 4.899 4.923 4.981 5.019 5.115 5.138 + 5.173 5.215 5.265 5.320 5.327 5.361 5.401 5.464 + 5.523 5.560 5.672 5.740 5.768 5.788 5.836 5.891 + 6.036 6.075 6.150 6.726 12.097 12.829 13.386 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.571 -0.505 + -0.482 -0.473 -0.418 -0.400 -0.304 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.303 0.346 0.368 0.372 0.422 0.449 + 0.468 0.485 0.503 0.512 0.526 0.534 0.553 0.587 + 0.598 0.622 0.631 0.671 0.758 0.779 0.826 0.860 + 0.884 0.938 0.979 1.002 1.027 1.051 1.091 1.098 + 1.126 1.166 1.192 1.201 1.216 1.232 1.248 1.299 + 1.309 1.327 1.345 1.376 1.417 1.429 1.463 1.490 + 1.557 1.574 1.603 1.627 1.692 1.749 1.855 1.870 + 2.244 2.255 2.329 2.338 2.426 2.437 2.487 2.550 + 2.605 2.657 2.675 2.691 2.792 2.811 2.827 2.849 + 2.892 2.919 2.946 2.987 2.991 2.999 3.065 3.079 + 3.105 3.128 3.145 3.216 3.226 3.242 3.268 3.304 + 3.323 3.348 3.369 3.401 3.426 3.441 3.474 3.489 + 3.500 3.532 3.569 3.603 3.653 3.662 3.673 3.735 + 3.758 3.776 3.797 3.827 3.843 3.898 3.902 3.920 + 3.941 3.960 3.999 4.035 4.044 4.083 4.101 4.130 + 4.165 4.201 4.206 4.249 4.263 4.318 4.322 4.350 + 4.391 4.468 4.486 4.674 4.693 4.735 4.773 4.820 + 4.829 4.889 4.899 4.923 4.981 5.019 5.115 5.138 + 5.173 5.215 5.265 5.320 5.327 5.361 5.401 5.464 + 5.523 5.560 5.672 5.740 5.768 5.788 5.836 5.891 + 6.036 6.075 6.150 6.726 12.097 12.829 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321591 0.000000 + 2 C -0.123360 0.000000 + 3 N -0.416296 0.000000 + 4 H 0.099758 0.000000 + 5 H 0.106869 0.000000 + 6 H 0.091937 0.000000 + 7 H 0.114052 0.000000 + 8 H 0.111339 0.000000 + 9 H 0.166123 0.000000 + 10 H 0.171169 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9910 Y -0.8237 Z 0.0182 + Tot 1.2888 + Quadrupole Moments (Debye-Ang) + XX -24.4293 XY 2.1676 YY -20.1674 + XZ 0.1878 YZ -0.0098 ZZ -19.1796 + Octopole Moments (Debye-Ang^2) + XXX 4.1861 XXY -2.9599 XYY -2.2806 + YYY -1.1290 XXZ 0.2629 XYZ 0.3018 + YYZ 0.1434 XZZ -2.7311 YZZ -1.4633 + ZZZ 0.8460 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2038 XXXY 9.3780 XXYY -38.6331 + XYYY 3.6595 YYYY -63.3927 XXXZ 4.1873 + XXYZ 0.9720 XYYZ 0.7327 YYYZ 0.6026 + XXZZ -34.5603 XYZZ 1.8095 YYZZ -14.5646 + XZZZ 1.3749 YZZZ 0.5883 ZZZZ -38.4817 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013807 -0.0009453 0.0010478 -0.0016657 -0.0016819 0.0014145 + 2 0.0018655 -0.0010331 0.0006484 -0.0015031 -0.0028513 0.0034118 + 3 -0.0118746 -0.0115671 0.0107557 0.0089428 0.0001947 0.0012676 + 7 8 9 10 + 1 0.0047761 -0.0047600 0.0010828 -0.0006488 + 2 0.0024449 -0.0030116 0.0007288 -0.0007003 + 3 0.0009154 0.0013087 -0.0001389 0.0001958 + Max gradient component = 1.187E-02 + RMS gradient = 4.383E-03 + Gradient time: CPU 6.01 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2325299666 -0.2617255206 -0.0470105168 + 2 C -0.0429573577 0.5752478721 -0.0638467367 + 3 N -1.2867948076 -0.1825520690 0.0503805532 + 4 H 2.1033820446 0.3410046531 0.2129674287 + 5 H 1.3826024968 -0.8290026827 -0.9658880589 + 6 H 1.1588933803 -0.9725658797 0.7780203622 + 7 H -0.0538128203 1.2290588879 -0.9360510877 + 8 H -0.0525598642 1.2273298640 0.8103504764 + 9 H -1.3716959646 -0.8273467054 -0.7268489928 + 10 H -1.2655902209 -0.7510508869 0.8882843130 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150349673 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.149 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954449 0.045010 0.063036 0.072218 0.075916 0.081457 + 0.083674 0.114216 0.149652 0.160000 0.167787 0.220900 + 0.298635 0.346772 0.347475 0.347519 0.347943 0.348908 + 0.368696 0.454088 0.455209 1.051304 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006465 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00081120 + Step Taken. Stepsize is 0.088606 + + Maximum Tolerance Cnvgd? + Gradient 0.009175 0.000300 NO + Displacement 0.064757 0.001200 NO + Energy change 0.002206 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079473 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2353170024 -0.2610011993 -0.0416731900 + 2 C -0.0429910727 0.5738747613 -0.0623570621 + 3 N -1.2894837256 -0.1818885437 0.0470201727 + 4 H 2.1057203714 0.3400407883 0.2238315822 + 5 H 1.3934259458 -0.8152493739 -0.9656879259 + 6 H 1.1582606201 -0.9859484173 0.7727108813 + 7 H -0.0733696405 1.2193256828 -0.9393623741 + 8 H -0.0342536538 1.2360139882 0.8052410911 + 9 H -1.3821503895 -0.8305874767 -0.7265572902 + 10 H -1.2664786044 -0.7461826768 0.8871918555 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9690317005 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526931 + N ( 3) 2.527596 1.461809 + H ( 4) 1.090572 2.180262 3.439634 + H ( 5) 1.089033 2.192936 2.936789 1.804720 + H ( 6) 1.093027 2.138549 2.676675 1.719650 1.762518 + H ( 7) 2.170224 1.089343 2.101258 2.621945 2.508322 3.051449 + H ( 8) 2.137786 1.091435 2.039840 2.391714 3.063028 2.521957 + H ( 9) 2.764892 2.051103 1.013814 3.799849 2.785901 2.953918 + H ( 10) 2.712411 2.034973 1.012347 3.604394 3.242380 2.439253 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745122 + H ( 9) 2.441380 2.904148 + H ( 10) 2.936500 2.335422 1.620090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17809 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818352488 3.48E-02 + 2 -134.9335654330 1.34E-02 + 3 -135.0987617907 3.99E-03 + 4 -135.1210603894 2.87E-03 + 5 -135.1505798867 2.90E-04 + 6 -135.1508862173 5.90E-05 + 7 -135.1509013119 8.54E-06 + 8 -135.1509016571 3.07E-06 + 9 -135.1509016934 9.02E-07 + 10 -135.1509016974 1.11E-07 + 11 -135.1509016975 2.85E-08 + 12 -135.1509016975 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.54 s + SCF energy in the final basis set = -135.1509016975 + Total energy in the final basis set = -135.1509016975 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.481 -0.473 -0.419 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.304 0.345 0.367 0.374 0.421 0.449 + 0.468 0.485 0.503 0.513 0.526 0.533 0.552 0.586 + 0.598 0.620 0.631 0.670 0.759 0.779 0.827 0.861 + 0.883 0.936 0.978 1.004 1.025 1.051 1.091 1.098 + 1.127 1.161 1.195 1.201 1.217 1.235 1.247 1.298 + 1.307 1.328 1.343 1.374 1.418 1.428 1.462 1.490 + 1.560 1.571 1.603 1.626 1.691 1.749 1.858 1.868 + 2.242 2.254 2.332 2.335 2.422 2.436 2.488 2.550 + 2.604 2.660 2.675 2.685 2.791 2.811 2.828 2.851 + 2.891 2.920 2.946 2.985 2.992 3.001 3.062 3.078 + 3.103 3.128 3.144 3.216 3.223 3.249 3.269 3.306 + 3.324 3.347 3.362 3.402 3.426 3.440 3.474 3.490 + 3.502 3.532 3.567 3.602 3.651 3.660 3.672 3.732 + 3.758 3.778 3.793 3.827 3.844 3.896 3.901 3.920 + 3.941 3.960 3.998 4.038 4.049 4.082 4.101 4.128 + 4.165 4.199 4.203 4.250 4.263 4.319 4.321 4.351 + 4.386 4.468 4.482 4.678 4.697 4.734 4.772 4.818 + 4.827 4.889 4.893 4.924 4.973 5.021 5.112 5.130 + 5.174 5.218 5.266 5.318 5.327 5.360 5.396 5.453 + 5.522 5.559 5.671 5.749 5.767 5.782 5.833 5.890 + 6.037 6.074 6.145 6.726 12.072 12.812 13.371 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.481 -0.473 -0.419 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.145 0.163 0.180 0.216 + 0.259 0.292 0.304 0.345 0.367 0.374 0.421 0.449 + 0.468 0.485 0.503 0.513 0.526 0.533 0.552 0.586 + 0.598 0.620 0.631 0.670 0.759 0.779 0.827 0.861 + 0.883 0.936 0.978 1.004 1.025 1.051 1.091 1.098 + 1.127 1.161 1.195 1.201 1.217 1.235 1.247 1.298 + 1.307 1.328 1.343 1.374 1.418 1.428 1.462 1.490 + 1.560 1.571 1.603 1.626 1.691 1.749 1.858 1.868 + 2.242 2.254 2.332 2.335 2.422 2.436 2.488 2.550 + 2.604 2.660 2.675 2.685 2.791 2.811 2.828 2.851 + 2.891 2.920 2.946 2.985 2.992 3.001 3.062 3.078 + 3.103 3.128 3.144 3.216 3.223 3.249 3.269 3.306 + 3.324 3.347 3.362 3.402 3.426 3.440 3.474 3.490 + 3.502 3.532 3.567 3.602 3.651 3.660 3.672 3.732 + 3.758 3.778 3.793 3.827 3.844 3.896 3.901 3.920 + 3.941 3.960 3.998 4.038 4.049 4.082 4.101 4.128 + 4.165 4.199 4.203 4.250 4.263 4.319 4.321 4.351 + 4.386 4.468 4.482 4.678 4.697 4.734 4.772 4.818 + 4.827 4.889 4.893 4.924 4.973 5.021 5.112 5.130 + 5.174 5.218 5.266 5.318 5.327 5.360 5.396 5.453 + 5.522 5.559 5.671 5.749 5.767 5.782 5.833 5.890 + 6.037 6.074 6.145 6.726 12.072 12.812 13.371 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321630 0.000000 + 2 C -0.122925 0.000000 + 3 N -0.416923 0.000000 + 4 H 0.099741 0.000000 + 5 H 0.107028 0.000000 + 6 H 0.091974 0.000000 + 7 H 0.114017 0.000000 + 8 H 0.111073 0.000000 + 9 H 0.167546 0.000000 + 10 H 0.170100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9856 Y -0.8267 Z 0.0151 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3912 XY 2.1831 YY -20.1662 + XZ 0.2345 YZ 0.0001 ZZ -19.1951 + Octopole Moments (Debye-Ang^2) + XXX 4.1645 XXY -3.0078 XYY -2.2883 + YYY -1.1357 XXZ 0.1834 XYZ 0.2974 + YYZ 0.1591 XZZ -2.7406 YZZ -1.4493 + ZZZ 0.7553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.7514 XXXY 9.4886 XXYY -38.7227 + XYYY 3.6736 YYYY -63.2865 XXXZ 3.9729 + XXYZ 1.0290 XYYZ 0.7882 YYYZ 0.6443 + XXZZ -34.6441 XYZZ 1.8185 YYZZ -14.5661 + XZZZ 1.1379 YZZZ 0.5971 ZZZZ -38.4451 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018723 -0.0006312 -0.0000588 -0.0012106 -0.0017566 0.0014816 + 2 0.0025187 -0.0010341 0.0003439 -0.0015810 -0.0020604 0.0021155 + 3 -0.0103511 -0.0094724 0.0069149 0.0081135 0.0008216 0.0016799 + 7 8 9 10 + 1 0.0020083 -0.0018711 -0.0000992 0.0002653 + 2 0.0017839 -0.0019118 -0.0001861 0.0000115 + 3 0.0011061 0.0013779 -0.0000929 -0.0000975 + Max gradient component = 1.035E-02 + RMS gradient = 3.469E-03 + Gradient time: CPU 6.08 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2353170024 -0.2610011993 -0.0416731900 + 2 C -0.0429910727 0.5738747613 -0.0623570621 + 3 N -1.2894837256 -0.1818885437 0.0470201727 + 4 H 2.1057203714 0.3400407883 0.2238315822 + 5 H 1.3934259458 -0.8152493739 -0.9656879259 + 6 H 1.1582606201 -0.9859484173 0.7727108813 + 7 H -0.0733696405 1.2193256828 -0.9393623741 + 8 H -0.0342536538 1.2360139882 0.8052410911 + 9 H -1.3821503895 -0.8305874767 -0.7265572902 + 10 H -1.2664786044 -0.7461826768 0.8871918555 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150901697 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942126 0.025060 0.045014 0.072190 0.075340 0.081439 + 0.083571 0.114190 0.144456 0.159573 0.160000 0.200951 + 0.223819 0.299349 0.346789 0.347461 0.347543 0.347956 + 0.352447 0.373361 0.454489 0.457231 1.069588 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00088089 + Step Taken. Stepsize is 0.182874 + + Maximum Tolerance Cnvgd? + Gradient 0.003626 0.000300 NO + Displacement 0.134080 0.001200 NO + Energy change -0.000552 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2371094476 -0.2619576924 -0.0322266471 + 2 C -0.0427347189 0.5720299145 -0.0547247527 + 3 N -1.2909179144 -0.1802588965 0.0482258161 + 4 H 2.1062595106 0.3382617122 0.2375446201 + 5 H 1.4137674588 -0.7817053703 -0.9722712253 + 6 H 1.1492066255 -1.0191092604 0.7524520324 + 7 H -0.0937471712 1.1941795412 -0.9469960860 + 8 H -0.0162540847 1.2588334721 0.7934574196 + 9 H -1.3760303471 -0.8358471138 -0.7197611197 + 10 H -1.2826619532 -0.7360287739 0.8946576831 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9403992158 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527757 + N ( 3) 2.530626 1.460992 + H ( 4) 1.090166 2.181340 3.441732 + H ( 5) 1.088591 2.189952 2.952706 1.788163 + H ( 6) 1.093950 2.145689 2.674661 1.738832 1.760972 + H ( 7) 2.174470 1.088954 2.076720 2.641167 2.485430 3.054784 + H ( 8) 2.136698 1.091702 2.061826 2.379402 3.053941 2.559102 + H ( 9) 2.762345 2.049895 1.013333 3.797540 2.801725 2.928791 + H ( 10) 2.726372 2.037097 1.012618 3.615340 3.279976 2.452416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743377 + H ( 9) 2.411824 2.920019 + H ( 10) 2.920772 2.365059 1.620194 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0809614591 3.48E-02 + 2 -134.9342522329 1.34E-02 + 3 -135.0993878115 3.99E-03 + 4 -135.1216659380 2.87E-03 + 5 -135.1511386364 2.90E-04 + 6 -135.1514437195 5.89E-05 + 7 -135.1514587545 8.54E-06 + 8 -135.1514590990 3.07E-06 + 9 -135.1514591353 8.98E-07 + 10 -135.1514591393 1.10E-07 + 11 -135.1514591394 2.79E-08 + 12 -135.1514591394 6.50E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.21 s + SCF energy in the final basis set = -135.1514591394 + Total energy in the final basis set = -135.1514591394 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.164 0.179 0.217 + 0.259 0.293 0.306 0.344 0.366 0.375 0.419 0.449 + 0.469 0.485 0.503 0.513 0.526 0.533 0.550 0.586 + 0.598 0.617 0.631 0.669 0.762 0.780 0.828 0.867 + 0.882 0.933 0.978 1.007 1.022 1.049 1.092 1.099 + 1.126 1.156 1.197 1.201 1.221 1.239 1.248 1.297 + 1.307 1.329 1.341 1.370 1.415 1.426 1.460 1.491 + 1.564 1.569 1.602 1.625 1.690 1.748 1.857 1.864 + 2.236 2.252 2.328 2.340 2.415 2.435 2.490 2.549 + 2.604 2.661 2.675 2.679 2.792 2.815 2.834 2.856 + 2.888 2.919 2.948 2.980 2.994 3.006 3.053 3.076 + 3.100 3.128 3.145 3.213 3.223 3.260 3.267 3.312 + 3.326 3.341 3.356 3.404 3.426 3.440 3.474 3.493 + 3.507 3.528 3.562 3.602 3.651 3.658 3.676 3.727 + 3.752 3.786 3.792 3.823 3.848 3.894 3.899 3.923 + 3.940 3.962 3.999 4.040 4.059 4.080 4.103 4.123 + 4.166 4.192 4.198 4.249 4.267 4.318 4.321 4.351 + 4.382 4.465 4.475 4.684 4.702 4.735 4.769 4.817 + 4.838 4.884 4.890 4.924 4.963 5.030 5.109 5.123 + 5.171 5.225 5.270 5.306 5.328 5.360 5.388 5.439 + 5.520 5.556 5.672 5.751 5.767 5.789 5.825 5.889 + 6.043 6.075 6.140 6.727 12.035 12.795 13.376 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.164 0.179 0.217 + 0.259 0.293 0.306 0.344 0.366 0.375 0.419 0.449 + 0.469 0.485 0.503 0.513 0.526 0.533 0.550 0.586 + 0.598 0.617 0.631 0.669 0.762 0.780 0.828 0.867 + 0.882 0.933 0.978 1.007 1.022 1.049 1.092 1.099 + 1.126 1.156 1.197 1.201 1.221 1.239 1.248 1.297 + 1.307 1.329 1.341 1.370 1.415 1.426 1.460 1.491 + 1.564 1.569 1.602 1.625 1.690 1.748 1.857 1.864 + 2.236 2.252 2.328 2.340 2.415 2.435 2.490 2.549 + 2.604 2.661 2.675 2.679 2.792 2.815 2.834 2.856 + 2.888 2.919 2.948 2.980 2.994 3.006 3.053 3.076 + 3.100 3.128 3.145 3.213 3.223 3.260 3.267 3.312 + 3.326 3.341 3.356 3.404 3.426 3.440 3.474 3.493 + 3.507 3.528 3.562 3.602 3.651 3.658 3.676 3.727 + 3.752 3.786 3.792 3.823 3.848 3.894 3.899 3.923 + 3.940 3.962 3.999 4.040 4.059 4.080 4.103 4.123 + 4.166 4.192 4.198 4.249 4.267 4.318 4.321 4.351 + 4.382 4.465 4.475 4.684 4.702 4.735 4.769 4.817 + 4.838 4.884 4.890 4.924 4.963 5.030 5.109 5.123 + 5.171 5.225 5.270 5.306 5.328 5.360 5.388 5.439 + 5.520 5.556 5.672 5.751 5.767 5.789 5.825 5.889 + 6.043 6.075 6.140 6.727 12.035 12.795 13.376 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321522 0.000000 + 2 C -0.122328 0.000000 + 3 N -0.418018 0.000000 + 4 H 0.099428 0.000000 + 5 H 0.106683 0.000000 + 6 H 0.092570 0.000000 + 7 H 0.113460 0.000000 + 8 H 0.111338 0.000000 + 9 H 0.168876 0.000000 + 10 H 0.169514 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9768 Y -0.8276 Z 0.0191 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3509 XY 2.2059 YY -20.1595 + XZ 0.1766 YZ 0.0080 ZZ -19.2148 + Octopole Moments (Debye-Ang^2) + XXX 4.1584 XXY -3.0100 XYY -2.2858 + YYY -1.1396 XXZ 0.1087 XYZ 0.3059 + YYZ 0.1914 XZZ -2.7859 YZZ -1.4211 + ZZZ 0.4722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0805 XXXY 9.6650 XXYY -38.7984 + XYYY 3.7389 YYYY -63.1494 XXXZ 3.4545 + XXYZ 0.9918 XYYZ 0.9153 YYYZ 0.7153 + XXZZ -34.6642 XYZZ 1.8721 YYZZ -14.6074 + XZZZ 0.9172 YZZZ 0.5680 ZZZZ -38.3549 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0017664 -0.0002829 -0.0001713 -0.0007623 -0.0008351 0.0004891 + 2 0.0030091 -0.0013769 0.0004614 -0.0011633 -0.0009908 0.0001429 + 3 -0.0066694 -0.0054456 0.0023237 0.0052597 0.0010213 0.0014591 + 7 8 9 10 + 1 -0.0010027 0.0008457 -0.0003819 0.0003350 + 2 0.0004901 -0.0003816 -0.0002747 0.0000838 + 3 0.0009709 0.0007185 0.0002492 0.0001127 + Max gradient component = 6.669E-03 + RMS gradient = 2.103E-03 + Gradient time: CPU 6.04 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2371094476 -0.2619576924 -0.0322266471 + 2 C -0.0427347189 0.5720299145 -0.0547247527 + 3 N -1.2909179144 -0.1802588965 0.0482258161 + 4 H 2.1062595106 0.3382617122 0.2375446201 + 5 H 1.4137674588 -0.7817053703 -0.9722712253 + 6 H 1.1492066255 -1.0191092604 0.7524520324 + 7 H -0.0937471712 1.1941795412 -0.9469960860 + 8 H -0.0162540847 1.2588334721 0.7934574196 + 9 H -1.3760303471 -0.8358471138 -0.7197611197 + 10 H -1.2826619532 -0.7360287739 0.8946576831 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151459139 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921513 0.016187 0.045014 0.072193 0.075197 0.081475 + 0.083669 0.114331 0.153903 0.159985 0.160000 0.160575 + 0.207764 0.230913 0.299505 0.347040 0.347515 0.347546 + 0.347988 0.356950 0.374055 0.454480 0.457169 1.104074 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000173 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022585 + Step Taken. Stepsize is 0.104235 + + Maximum Tolerance Cnvgd? + Gradient 0.002396 0.000300 NO + Displacement 0.071126 0.001200 NO + Energy change -0.000557 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093797 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2360947298 -0.2637704584 -0.0267245285 + 2 C -0.0429520848 0.5722875585 -0.0495345512 + 3 N -1.2910688640 -0.1799765758 0.0510653043 + 4 H 2.1051756942 0.3354717881 0.2448847945 + 5 H 1.4212943492 -0.7579718233 -0.9795016090 + 6 H 1.1439648257 -1.0405432785 0.7363054310 + 7 H -0.0909480232 1.1795400985 -0.9529880399 + 8 H -0.0182634696 1.2732860645 0.7864364288 + 9 H -1.3673246759 -0.8421526747 -0.7121829598 + 10 H -1.2919756282 -0.7277731659 0.9025974704 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9398886826 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528226 + N ( 3) 2.529749 1.460759 + H ( 4) 1.090030 2.181105 3.440600 + H ( 5) 1.089182 2.185966 2.958557 1.778324 + H ( 6) 1.092739 2.151172 2.671988 1.748953 1.760895 + H ( 7) 2.168445 1.089627 2.072848 2.640134 2.457953 3.050818 + H ( 8) 2.144105 1.091263 2.067070 2.383646 3.052355 2.589806 + H ( 9) 2.753574 2.047854 1.013331 3.789596 2.802667 2.905865 + H ( 10) 2.733144 2.038817 1.012516 3.619905 3.302278 2.461561 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743465 + H ( 9) 2.402991 2.922483 + H ( 10) 2.919505 2.374884 1.620579 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0807282772 3.48E-02 + 2 -134.9345142947 1.34E-02 + 3 -135.0995721800 3.99E-03 + 4 -135.1218298067 2.87E-03 + 5 -135.1512870613 2.89E-04 + 6 -135.1515910824 5.89E-05 + 7 -135.1516060977 8.52E-06 + 8 -135.1516064411 3.06E-06 + 9 -135.1516064771 8.97E-07 + 10 -135.1516064811 1.09E-07 + 11 -135.1516064812 2.70E-08 + 12 -135.1516064811 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.96 s + SCF energy in the final basis set = -135.1516064811 + Total energy in the final basis set = -135.1516064811 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.549 0.586 + 0.598 0.615 0.630 0.667 0.764 0.782 0.829 0.870 + 0.883 0.932 0.979 1.009 1.021 1.047 1.093 1.099 + 1.125 1.154 1.193 1.205 1.224 1.240 1.249 1.295 + 1.309 1.329 1.341 1.369 1.412 1.425 1.460 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.851 1.866 + 2.232 2.253 2.326 2.344 2.411 2.437 2.490 2.549 + 2.604 2.660 2.675 2.679 2.793 2.818 2.838 2.858 + 2.886 2.919 2.949 2.978 2.996 3.008 3.049 3.075 + 3.098 3.128 3.146 3.209 3.224 3.263 3.267 3.314 + 3.328 3.338 3.355 3.404 3.426 3.440 3.474 3.495 + 3.506 3.529 3.558 3.604 3.651 3.659 3.679 3.726 + 3.747 3.789 3.796 3.820 3.850 3.894 3.897 3.929 + 3.936 3.964 4.000 4.041 4.064 4.078 4.103 4.121 + 4.167 4.187 4.196 4.249 4.269 4.317 4.320 4.352 + 4.383 4.462 4.472 4.685 4.703 4.737 4.770 4.817 + 4.846 4.882 4.892 4.923 4.960 5.033 5.109 5.121 + 5.167 5.224 5.271 5.302 5.327 5.361 5.386 5.436 + 5.519 5.554 5.673 5.749 5.767 5.794 5.820 5.888 + 6.043 6.076 6.138 6.728 12.015 12.784 13.387 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.549 0.586 + 0.598 0.615 0.630 0.667 0.764 0.782 0.829 0.870 + 0.883 0.932 0.979 1.009 1.021 1.047 1.093 1.099 + 1.125 1.154 1.193 1.205 1.224 1.240 1.249 1.295 + 1.309 1.329 1.341 1.369 1.412 1.425 1.460 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.851 1.866 + 2.232 2.253 2.326 2.344 2.411 2.437 2.490 2.549 + 2.604 2.660 2.675 2.679 2.793 2.818 2.838 2.858 + 2.886 2.919 2.949 2.978 2.996 3.008 3.049 3.075 + 3.098 3.128 3.146 3.209 3.224 3.263 3.267 3.314 + 3.328 3.338 3.355 3.404 3.426 3.440 3.474 3.495 + 3.506 3.529 3.558 3.604 3.651 3.659 3.679 3.726 + 3.747 3.789 3.796 3.820 3.850 3.894 3.897 3.929 + 3.936 3.964 4.000 4.041 4.064 4.078 4.103 4.121 + 4.167 4.187 4.196 4.249 4.269 4.317 4.320 4.352 + 4.383 4.462 4.472 4.685 4.703 4.737 4.770 4.817 + 4.846 4.882 4.892 4.923 4.960 5.033 5.109 5.121 + 5.167 5.224 5.271 5.302 5.327 5.361 5.386 5.436 + 5.519 5.554 5.673 5.749 5.767 5.794 5.820 5.888 + 6.043 6.076 6.138 6.728 12.015 12.784 13.387 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321718 0.000000 + 2 C -0.121836 0.000000 + 3 N -0.418667 0.000000 + 4 H 0.099153 0.000000 + 5 H 0.106119 0.000000 + 6 H 0.093475 0.000000 + 7 H 0.112629 0.000000 + 8 H 0.111918 0.000000 + 9 H 0.169126 0.000000 + 10 H 0.169801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9765 Y -0.8247 Z 0.0267 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.3531 XY 2.2143 YY -20.1498 + XZ 0.1003 YZ 0.0097 ZZ -19.2182 + Octopole Moments (Debye-Ang^2) + XXX 4.2035 XXY -2.9857 XYY -2.2764 + YYY -1.1396 XXZ 0.0992 XYZ 0.2833 + YYZ 0.2065 XZZ -2.7956 YZZ -1.3953 + ZZZ 0.2948 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0475 XXXY 9.7159 XXYY -38.8169 + XYYY 3.7750 YYYY -63.1306 XXXZ 3.2290 + XXYZ 0.9403 XYYZ 0.9965 YYYZ 0.7609 + XXZZ -34.6313 XYZZ 1.9125 YYZZ -14.6551 + XZZZ 0.8556 YZZZ 0.5405 ZZZZ -38.2952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011656 -0.0002620 0.0000709 -0.0006013 -0.0001962 0.0000245 + 2 0.0021219 -0.0010014 0.0002171 -0.0008000 -0.0004284 -0.0002155 + 3 -0.0040279 -0.0031501 0.0017507 0.0035512 0.0005354 0.0006216 + 7 8 9 10 + 1 -0.0009984 0.0009251 -0.0002570 0.0001288 + 2 0.0001111 0.0001502 -0.0002705 0.0001155 + 3 0.0003169 0.0001687 0.0001687 0.0000649 + Max gradient component = 4.028E-03 + RMS gradient = 1.329E-03 + Gradient time: CPU 6.06 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2360947298 -0.2637704584 -0.0267245285 + 2 C -0.0429520848 0.5722875585 -0.0495345512 + 3 N -1.2910688640 -0.1799765758 0.0510653043 + 4 H 2.1051756942 0.3354717881 0.2448847945 + 5 H 1.4212943492 -0.7579718233 -0.9795016090 + 6 H 1.1439648257 -1.0405432785 0.7363054310 + 7 H -0.0909480232 1.1795400985 -0.9529880399 + 8 H -0.0182634696 1.2732860645 0.7864364288 + 9 H -1.3673246759 -0.8421526747 -0.7121829598 + 10 H -1.2919756282 -0.7277731659 0.9025974704 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151606481 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013772 0.045014 0.072211 0.074867 0.081435 0.083589 + 0.114275 0.145434 0.159972 0.159994 0.160000 0.160149 + 0.195019 0.223080 0.299490 0.346517 0.347463 0.347547 + 0.348058 0.351060 0.372332 0.454470 0.457151 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005840 + Step Taken. Stepsize is 0.045342 + + Maximum Tolerance Cnvgd? + Gradient 0.001497 0.000300 NO + Displacement 0.026690 0.001200 NO + Energy change -0.000147 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049658 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2351438586 -0.2651843091 -0.0242607247 + 2 C -0.0432233368 0.5725480904 -0.0472246359 + 3 N -1.2913374877 -0.1796121316 0.0529152863 + 4 H 2.1045741243 0.3335276841 0.2478136866 + 5 H 1.4222928716 -0.7458099622 -0.9840945519 + 6 H 1.1431421594 -1.0506174055 0.7282178014 + 7 H -0.0837227353 1.1726224459 -0.9562087060 + 8 H -0.0251099941 1.2792350422 0.7834546913 + 9 H -1.3620485598 -0.8454624297 -0.7075979785 + 10 H -1.2957140469 -0.7228494917 0.9073428718 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9441710818 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528576 + N ( 3) 2.529108 1.460672 + H ( 4) 1.090133 2.181103 3.439987 + H ( 5) 1.089636 2.182551 2.959689 1.774282 + H ( 6) 1.091601 2.154864 2.672335 1.752426 1.761490 + H ( 7) 2.162227 1.089946 2.074898 2.634842 2.439107 3.047177 + H ( 8) 2.150785 1.090762 2.065249 2.390989 3.052870 2.606929 + H ( 9) 2.747559 2.046008 1.013280 3.784217 2.799810 2.894760 + H ( 10) 2.735431 2.039114 1.012508 3.621170 3.311438 2.467293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743912 + H ( 9) 2.401789 2.919757 + H ( 10) 2.921397 2.374474 1.620947 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0808630547 3.48E-02 + 2 -134.9346245698 1.34E-02 + 3 -135.0996377997 3.99E-03 + 4 -135.1218784191 2.87E-03 + 5 -135.1513197125 2.89E-04 + 6 -135.1516235899 5.88E-05 + 7 -135.1516385802 8.51E-06 + 8 -135.1516389225 3.05E-06 + 9 -135.1516389582 8.97E-07 + 10 -135.1516389622 1.08E-07 + 11 -135.1516389623 2.66E-08 + 12 -135.1516389622 5.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.27 s + SCF energy in the final basis set = -135.1516389622 + Total energy in the final basis set = -135.1516389622 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.615 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.369 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.659 2.675 2.680 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.355 3.404 3.427 3.440 3.474 3.495 + 3.504 3.530 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.897 3.930 + 3.935 3.966 4.001 4.041 4.065 4.077 4.103 4.119 + 4.167 4.182 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.472 4.684 4.704 4.739 4.771 4.817 + 4.849 4.882 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.750 5.766 5.796 5.819 5.887 + 6.043 6.076 6.137 6.727 12.011 12.779 13.394 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.615 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.369 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.659 2.675 2.680 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.355 3.404 3.427 3.440 3.474 3.495 + 3.504 3.530 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.897 3.930 + 3.935 3.966 4.001 4.041 4.065 4.077 4.103 4.119 + 4.167 4.182 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.472 4.684 4.704 4.739 4.771 4.817 + 4.849 4.882 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.750 5.766 5.796 5.819 5.887 + 6.043 6.076 6.137 6.727 12.011 12.779 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321983 0.000000 + 2 C -0.121709 0.000000 + 3 N -0.418801 0.000000 + 4 H 0.099070 0.000000 + 5 H 0.105742 0.000000 + 6 H 0.094156 0.000000 + 7 H 0.112108 0.000000 + 8 H 0.112333 0.000000 + 9 H 0.168942 0.000000 + 10 H 0.170142 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9792 Y -0.8229 Z 0.0319 + Tot 1.2795 + Quadrupole Moments (Debye-Ang) + XX -24.3640 XY 2.2138 YY -20.1485 + XZ 0.0531 YZ 0.0079 ZZ -19.2138 + Octopole Moments (Debye-Ang^2) + XXX 4.2513 XXY -2.9660 XYY -2.2678 + YYY -1.1388 XXZ 0.1124 XYZ 0.2591 + YYZ 0.2134 XZZ -2.7905 YZZ -1.3802 + ZZZ 0.2157 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0285 XXXY 9.7407 XXYY -38.8278 + XYYY 3.8009 YYYY -63.1165 XXXZ 3.1708 + XXYZ 0.9044 XYYZ 1.0328 YYYZ 0.7811 + XXZZ -34.6111 XYZZ 1.9361 YYZZ -14.6803 + XZZZ 0.8483 YZZZ 0.5258 ZZZZ -38.2643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007444 -0.0003497 0.0001414 -0.0004850 0.0000166 -0.0000232 + 2 0.0011681 -0.0006514 0.0001157 -0.0006133 -0.0000904 -0.0000387 + 3 -0.0028008 -0.0024591 0.0021671 0.0028809 0.0001259 0.0000630 + 7 8 9 10 + 1 -0.0003048 0.0002622 -0.0000288 0.0000268 + 2 -0.0000458 0.0001521 -0.0001065 0.0001103 + 3 -0.0000619 -0.0001197 0.0001169 0.0000877 + Max gradient component = 2.881E-03 + RMS gradient = 1.005E-03 + Gradient time: CPU 6.10 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2351438586 -0.2651843091 -0.0242607247 + 2 C -0.0432233368 0.5725480904 -0.0472246359 + 3 N -1.2913374877 -0.1796121316 0.0529152863 + 4 H 2.1045741243 0.3335276841 0.2478136866 + 5 H 1.4222928716 -0.7458099622 -0.9840945519 + 6 H 1.1431421594 -1.0506174055 0.7282178014 + 7 H -0.0837227353 1.1726224459 -0.9562087060 + 8 H -0.0251099941 1.2792350422 0.7834546913 + 9 H -1.3620485598 -0.8454624297 -0.7075979785 + 10 H -1.2957140469 -0.7228494917 0.9073428718 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151638962 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015175 0.044961 0.072093 0.074481 0.080956 0.083110 + 0.114212 0.126177 0.159121 0.159997 0.160002 0.160119 + 0.188623 0.221743 0.299426 0.345529 0.347325 0.347547 + 0.348016 0.349738 0.372546 0.454522 0.456912 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.004750 + + Maximum Tolerance Cnvgd? + Gradient 0.000357 0.000300 NO + Displacement 0.002809 0.001200 NO + Energy change -0.000032 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006041 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9447406974 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528577 + N ( 3) 2.528928 1.460780 + H ( 4) 1.090176 2.180936 3.439794 + H ( 5) 1.089726 2.182019 2.959164 1.774441 + H ( 6) 1.091447 2.155283 2.672709 1.752129 1.761890 + H ( 7) 2.161019 1.089927 2.076223 2.633082 2.436841 3.046634 + H ( 8) 2.151939 1.090683 2.063963 2.392645 3.053417 2.608075 + H ( 9) 2.747001 2.045975 1.013301 3.783708 2.798868 2.894619 + H ( 10) 2.734938 2.039072 1.012541 3.620662 3.310983 2.467392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744156 + H ( 9) 2.402884 2.918717 + H ( 10) 2.922296 2.373102 1.620881 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0807899771 3.48E-02 + 2 -134.9346265832 1.34E-02 + 3 -135.0996420179 3.99E-03 + 4 -135.1218792732 2.87E-03 + 5 -135.1513208433 2.89E-04 + 6 -135.1516250245 5.88E-05 + 7 -135.1516400112 8.51E-06 + 8 -135.1516403534 3.05E-06 + 9 -135.1516403891 8.98E-07 + 10 -135.1516403931 1.08E-07 + 11 -135.1516403932 2.65E-08 + 12 -135.1516403931 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.28 s + SCF energy in the final basis set = -135.1516403931 + Total energy in the final basis set = -135.1516403931 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321990 0.000000 + 2 C -0.121731 0.000000 + 3 N -0.418764 0.000000 + 4 H 0.099068 0.000000 + 5 H 0.105705 0.000000 + 6 H 0.094228 0.000000 + 7 H 0.112073 0.000000 + 8 H 0.112392 0.000000 + 9 H 0.168835 0.000000 + 10 H 0.170184 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9805 Y -0.8227 Z 0.0321 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3683 XY 2.2129 YY -20.1492 + XZ 0.0496 YZ 0.0066 ZZ -19.2115 + Octopole Moments (Debye-Ang^2) + XXX 4.2587 XXY -2.9646 XYY -2.2675 + YYY -1.1395 XXZ 0.1148 XYZ 0.2544 + YYZ 0.2140 XZZ -2.7857 YZZ -1.3795 + ZZZ 0.2141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0228 XXXY 9.7404 XXYY -38.8266 + XYYY 3.8045 YYYY -63.1228 XXXZ 3.1882 + XXYZ 0.9010 XYYZ 1.0328 YYYZ 0.7810 + XXZZ -34.6083 XYZZ 1.9366 YYZZ -14.6813 + XZZZ 0.8554 YZZZ 0.5253 ZZZZ -38.2643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006731 -0.0003113 0.0001253 -0.0004881 -0.0000022 0.0000263 + 2 0.0009942 -0.0005163 0.0001284 -0.0005994 -0.0000711 0.0000515 + 3 -0.0027942 -0.0025806 0.0023845 0.0029107 0.0000312 0.0000368 + 7 8 9 10 + 1 -0.0000732 0.0000310 0.0000016 0.0000175 + 2 -0.0000542 0.0000878 -0.0000956 0.0000746 + 3 -0.0000867 -0.0001156 0.0001098 0.0001042 + Max gradient component = 2.911E-03 + RMS gradient = 1.019E-03 + Gradient time: CPU 6.12 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151640393 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014922 0.043128 0.069273 0.074343 0.077536 0.082640 + 0.114300 0.125005 0.158720 0.160001 0.160100 0.160209 + 0.189312 0.222271 0.299303 0.345000 0.347209 0.347580 + 0.347977 0.350542 0.372890 0.454455 0.456855 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001964 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001053 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528577 + N ( 3) 2.528928 1.460780 + H ( 4) 1.090176 2.180936 3.439794 + H ( 5) 1.089726 2.182019 2.959164 1.774441 + H ( 6) 1.091447 2.155283 2.672709 1.752129 1.761890 + H ( 7) 2.161019 1.089927 2.076223 2.633082 2.436841 3.046634 + H ( 8) 2.151939 1.090683 2.063963 2.392645 3.053417 2.608075 + H ( 9) 2.747001 2.045975 1.013301 3.783708 2.798868 2.894619 + H ( 10) 2.734938 2.039072 1.012541 3.620662 3.310983 2.467392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744156 + H ( 9) 2.402884 2.918717 + H ( 10) 2.922296 2.373102 1.620881 + + Final energy is -135.151640393090 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089927 +H 1 1.090683 2 106.231087 +N 1 1.460780 2 108.092387 3 -114.652741 0 +H 4 1.012541 1 109.730910 2 178.076208 0 +H 4 1.013301 1 110.264569 2 -65.187599 0 +C 1 1.528577 2 110.107583 3 118.296395 0 +H 7 1.089726 1 111.799224 2 45.187033 0 +H 7 1.090176 1 111.684140 2 -77.220905 0 +H 7 1.091447 1 109.565917 2 164.577483 0 +$end + +PES scan, value: -160.0000 energy: -135.1516403931 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528577 + N ( 3) 2.528928 1.460780 + H ( 4) 1.090176 2.180936 3.439794 + H ( 5) 1.089726 2.182019 2.959164 1.774441 + H ( 6) 1.091447 2.155283 2.672709 1.752129 1.761890 + H ( 7) 2.161019 1.089927 2.076223 2.633082 2.436841 3.046634 + H ( 8) 2.151939 1.090683 2.063963 2.392645 3.053417 2.608075 + H ( 9) 2.747001 2.045975 1.013301 3.783708 2.798868 2.894619 + H ( 10) 2.734938 2.039072 1.012541 3.620662 3.310983 2.467392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744156 + H ( 9) 2.402884 2.918717 + H ( 10) 2.922296 2.373102 1.620881 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0807899746 3.48E-02 + 2 -134.9346265807 1.34E-02 + 3 -135.0996420153 3.99E-03 + 4 -135.1218792706 2.87E-03 + 5 -135.1513208408 2.89E-04 + 6 -135.1516250220 5.88E-05 + 7 -135.1516400086 8.51E-06 + 8 -135.1516403509 3.05E-06 + 9 -135.1516403865 8.98E-07 + 10 -135.1516403906 1.08E-07 + 11 -135.1516403906 2.65E-08 + 12 -135.1516403905 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 24.64 s + SCF energy in the final basis set = -135.1516403905 + Total energy in the final basis set = -135.1516403905 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.419 0.450 + 0.468 0.485 0.504 0.514 0.526 0.533 0.548 0.586 + 0.598 0.616 0.629 0.667 0.764 0.783 0.829 0.872 + 0.884 0.931 0.980 1.009 1.020 1.046 1.094 1.099 + 1.124 1.154 1.191 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.341 1.370 1.410 1.424 1.459 1.493 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.867 + 2.230 2.253 2.326 2.346 2.409 2.439 2.490 2.549 + 2.604 2.658 2.675 2.681 2.794 2.819 2.840 2.859 + 2.885 2.919 2.948 2.978 2.997 3.009 3.048 3.074 + 3.098 3.128 3.147 3.207 3.224 3.264 3.267 3.314 + 3.330 3.337 3.356 3.403 3.427 3.440 3.474 3.495 + 3.504 3.531 3.557 3.607 3.650 3.659 3.681 3.727 + 3.744 3.789 3.799 3.819 3.852 3.894 3.898 3.930 + 3.936 3.966 4.001 4.041 4.065 4.077 4.102 4.119 + 4.167 4.181 4.198 4.249 4.269 4.316 4.321 4.352 + 4.384 4.461 4.473 4.683 4.704 4.739 4.771 4.817 + 4.849 4.883 4.894 4.924 4.960 5.034 5.109 5.120 + 5.165 5.224 5.270 5.302 5.327 5.361 5.384 5.436 + 5.518 5.554 5.674 5.751 5.765 5.795 5.819 5.887 + 6.043 6.076 6.137 6.728 12.012 12.779 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321990 0.000000 + 2 C -0.121731 0.000000 + 3 N -0.418764 0.000000 + 4 H 0.099068 0.000000 + 5 H 0.105705 0.000000 + 6 H 0.094228 0.000000 + 7 H 0.112073 0.000000 + 8 H 0.112392 0.000000 + 9 H 0.168835 0.000000 + 10 H 0.170184 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9805 Y -0.8227 Z 0.0321 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3683 XY 2.2129 YY -20.1492 + XZ 0.0496 YZ 0.0066 ZZ -19.2115 + Octopole Moments (Debye-Ang^2) + XXX 4.2587 XXY -2.9646 XYY -2.2675 + YYY -1.1395 XXZ 0.1148 XYZ 0.2544 + YYZ 0.2140 XZZ -2.7857 YZZ -1.3795 + ZZZ 0.2141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0228 XXXY 9.7404 XXYY -38.8266 + XYYY 3.8045 YYYY -63.1228 XXXZ 3.1882 + XXYZ 0.9010 XYYZ 1.0328 YYYZ 0.7810 + XXZZ -34.6083 XYZZ 1.9366 YYZZ -14.6813 + XZZZ 0.8554 YZZZ 0.5253 ZZZZ -38.2643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006731 -0.0003113 0.0001253 -0.0004881 -0.0000022 0.0000263 + 2 0.0009942 -0.0005163 0.0001284 -0.0005994 -0.0000711 0.0000515 + 3 -0.0027942 -0.0025806 0.0023845 0.0029107 0.0000312 0.0000368 + 7 8 9 10 + 1 -0.0000732 0.0000310 0.0000016 0.0000175 + 2 -0.0000542 0.0000878 -0.0000956 0.0000746 + 3 -0.0000867 -0.0001156 0.0001098 0.0001042 + Max gradient component = 2.911E-03 + RMS gradient = 1.019E-03 + Gradient time: CPU 6.06 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349255724 -0.2654105680 -0.0242494938 + 2 C -0.0431836005 0.5727165228 -0.0472375526 + 3 N -1.2913591460 -0.1795222507 0.0531312168 + 4 H 2.1044162577 0.3333431328 0.2477138683 + 5 H 1.4214837208 -0.7453069972 -0.9846652269 + 6 H 1.1435196861 -1.0507929593 0.7281307416 + 7 H -0.0816428616 1.1725063793 -0.9564752126 + 8 H -0.0270130425 1.2791930816 0.7835570415 + 9 H -1.3617885206 -0.8456456238 -0.7071961082 + 10 H -1.2953612127 -0.7226831846 0.9076484665 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151640391 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -160.000 -150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053971 0.071934 0.075410 0.081298 + 0.083447 0.114541 0.136084 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220148 0.295552 0.346460 0.347338 + 0.347923 0.348211 0.348443 0.368668 0.454243 0.455497 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01671671 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01338891 + Step Taken. Stepsize is 0.171922 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171920 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299431 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2372923348 -0.2592052522 -0.0566730875 + 2 C -0.0446161880 0.5728714301 -0.0862697991 + 3 N -1.2861832781 -0.1794459579 0.0765106810 + 4 H 2.0792826891 0.3123926269 0.3342628261 + 5 H 1.4692445527 -0.7381482512 -1.0076190663 + 6 H 1.1040755548 -1.0455000265 0.6884614980 + 7 H -0.0705168350 1.1971449576 -0.9793065870 + 8 H -0.0441477899 1.2552701818 0.7645477474 + 9 H -1.3872051081 -0.8558694886 -0.6711723050 + 10 H -1.2532290792 -0.7111126871 0.9376158330 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9820249140 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528567 + N ( 3) 2.528246 1.460811 + H ( 4) 1.090185 2.180744 3.410968 + H ( 5) 1.089719 2.204412 3.013282 1.810091 + H ( 6) 1.091436 2.130452 2.614932 1.708906 1.761960 + H ( 7) 2.163925 1.089910 2.118395 2.670185 2.473262 3.031596 + H ( 8) 2.147121 1.090669 2.018529 2.362863 3.066700 2.572499 + H ( 9) 2.760725 2.045961 1.013304 3.793715 2.878604 2.844476 + H ( 10) 2.719472 2.039044 1.012550 3.537970 3.346122 2.393904 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745022 + H ( 9) 2.458350 2.884789 + H ( 10) 2.952092 2.314842 1.620834 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17810 function pairs ( 22302 Cartesian) + Smallest overlap matrix eigenvalue = 7.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0830022626 3.48E-02 + 2 -134.9323965625 1.34E-02 + 3 -135.0972206360 3.98E-03 + 4 -135.1193998962 2.87E-03 + 5 -135.1488140785 2.88E-04 + 6 -135.1491149826 5.90E-05 + 7 -135.1491301001 8.56E-06 + 8 -135.1491304483 3.07E-06 + 9 -135.1491304845 9.03E-07 + 10 -135.1491304885 1.14E-07 + 11 -135.1491304887 2.95E-08 + 12 -135.1491304886 7.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.89 s + SCF energy in the final basis set = -135.1491304886 + Total energy in the final basis set = -135.1491304886 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.503 + -0.483 -0.473 -0.416 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.182 0.221 + 0.258 0.295 0.306 0.339 0.367 0.376 0.422 0.450 + 0.469 0.486 0.504 0.512 0.526 0.531 0.552 0.586 + 0.600 0.616 0.623 0.663 0.760 0.776 0.837 0.875 + 0.903 0.926 0.984 1.003 1.020 1.043 1.088 1.095 + 1.123 1.156 1.192 1.210 1.225 1.239 1.251 1.279 + 1.305 1.330 1.345 1.380 1.410 1.422 1.468 1.488 + 1.559 1.573 1.601 1.628 1.692 1.743 1.844 1.858 + 2.228 2.247 2.328 2.347 2.420 2.443 2.494 2.549 + 2.603 2.651 2.675 2.694 2.794 2.816 2.836 2.858 + 2.884 2.920 2.954 2.981 2.998 3.009 3.041 3.075 + 3.100 3.130 3.142 3.211 3.222 3.262 3.262 3.300 + 3.338 3.356 3.372 3.392 3.421 3.438 3.479 3.488 + 3.501 3.529 3.569 3.583 3.653 3.664 3.675 3.728 + 3.745 3.782 3.787 3.815 3.842 3.891 3.908 3.930 + 3.945 3.969 3.995 4.040 4.068 4.083 4.098 4.119 + 4.173 4.187 4.212 4.236 4.269 4.315 4.331 4.352 + 4.391 4.466 4.478 4.660 4.688 4.725 4.777 4.820 + 4.833 4.902 4.905 4.922 4.980 5.020 5.116 5.124 + 5.149 5.232 5.261 5.312 5.331 5.363 5.402 5.451 + 5.515 5.557 5.677 5.741 5.763 5.781 5.845 5.887 + 6.036 6.081 6.143 6.731 11.974 12.813 13.368 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.503 + -0.483 -0.473 -0.416 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.182 0.221 + 0.258 0.295 0.306 0.339 0.367 0.376 0.422 0.450 + 0.469 0.486 0.504 0.512 0.526 0.531 0.552 0.586 + 0.600 0.616 0.623 0.663 0.760 0.776 0.837 0.875 + 0.903 0.926 0.984 1.003 1.020 1.043 1.088 1.095 + 1.123 1.156 1.192 1.210 1.225 1.239 1.251 1.279 + 1.305 1.330 1.345 1.380 1.410 1.422 1.468 1.488 + 1.559 1.573 1.601 1.628 1.692 1.743 1.844 1.858 + 2.228 2.247 2.328 2.347 2.420 2.443 2.494 2.549 + 2.603 2.651 2.675 2.694 2.794 2.816 2.836 2.858 + 2.884 2.920 2.954 2.981 2.998 3.009 3.041 3.075 + 3.100 3.130 3.142 3.211 3.222 3.262 3.262 3.300 + 3.338 3.356 3.372 3.392 3.421 3.438 3.479 3.488 + 3.501 3.529 3.569 3.583 3.653 3.664 3.675 3.728 + 3.745 3.782 3.787 3.815 3.842 3.891 3.908 3.930 + 3.945 3.969 3.995 4.040 4.068 4.083 4.098 4.119 + 4.173 4.187 4.212 4.236 4.269 4.315 4.331 4.352 + 4.391 4.466 4.478 4.660 4.688 4.725 4.777 4.820 + 4.833 4.902 4.905 4.922 4.980 5.020 5.116 5.124 + 5.149 5.232 5.261 5.312 5.331 5.363 5.402 5.451 + 5.515 5.557 5.677 5.741 5.763 5.781 5.845 5.887 + 6.036 6.081 6.143 6.731 11.974 12.813 13.368 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326155 0.000000 + 2 C -0.118303 0.000000 + 3 N -0.419319 0.000000 + 4 H 0.101075 0.000000 + 5 H 0.109058 0.000000 + 6 H 0.090880 0.000000 + 7 H 0.112795 0.000000 + 8 H 0.110965 0.000000 + 9 H 0.167101 0.000000 + 10 H 0.171903 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9791 Y -0.8295 Z 0.0411 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.4367 XY 2.1492 YY -20.1955 + XZ 0.1762 YZ -0.0176 ZZ -19.1277 + Octopole Moments (Debye-Ang^2) + XXX 3.9565 XXY -3.1246 XYY -2.3633 + YYY -1.2067 XXZ 0.2712 XYZ 0.3852 + YYZ 0.2463 XZZ -2.5943 YZZ -1.3638 + ZZZ 0.9585 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.0365 XXXY 9.2701 XXYY -38.8002 + XYYY 3.8439 YYYY -63.0111 XXXZ 5.4741 + XXYZ 1.3344 XYYZ 1.2615 YYYZ 1.0193 + XXZZ -34.3330 XYZZ 1.9246 YYZZ -14.7110 + XZZZ 1.8365 YZZZ 0.8470 ZZZZ -38.6576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027671 -0.0014602 0.0015396 -0.0026112 -0.0015491 0.0008884 + 2 0.0040823 -0.0021526 0.0010688 -0.0026735 -0.0029471 0.0031405 + 3 -0.0123683 -0.0121634 0.0113621 0.0096803 -0.0004281 0.0017808 + 7 8 9 10 + 1 0.0047014 -0.0046282 0.0009610 -0.0006088 + 2 0.0024110 -0.0028629 0.0005533 -0.0006197 + 3 0.0006236 0.0014409 -0.0001745 0.0002465 + Max gradient component = 1.237E-02 + RMS gradient = 4.688E-03 + Gradient time: CPU 6.11 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2372923348 -0.2592052522 -0.0566730875 + 2 C -0.0446161880 0.5728714301 -0.0862697991 + 3 N -1.2861832781 -0.1794459579 0.0765106810 + 4 H 2.0792826891 0.3123926269 0.3342628261 + 5 H 1.4692445527 -0.7381482512 -1.0076190663 + 6 H 1.1040755548 -1.0455000265 0.6884614980 + 7 H -0.0705168350 1.1971449576 -0.9793065870 + 8 H -0.0441477899 1.2552701818 0.7645477474 + 9 H -1.3872051081 -0.8558694886 -0.6711723050 + 10 H -1.2532290792 -0.7111126871 0.9376158330 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149130489 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.150 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952056 0.045005 0.062089 0.071949 0.075657 0.081438 + 0.083559 0.114542 0.149501 0.160000 0.166334 0.221520 + 0.296192 0.346736 0.347447 0.347923 0.348258 0.349512 + 0.368947 0.454280 0.455587 1.053881 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007620 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080300 + Step Taken. Stepsize is 0.088230 + + Maximum Tolerance Cnvgd? + Gradient 0.010128 0.000300 NO + Displacement 0.064200 0.001200 NO + Energy change 0.002510 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082121 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2405769466 -0.2588407680 -0.0511495345 + 2 C -0.0449231981 0.5707616180 -0.0848096532 + 3 N -1.2902717232 -0.1781394629 0.0732865640 + 4 H 2.0814727409 0.3110013173 0.3445527177 + 5 H 1.4806473435 -0.7236001064 -1.0053354177 + 6 H 1.1081259231 -1.0587115615 0.6815069005 + 7 H -0.0902075120 1.1864608514 -0.9819782307 + 8 H -0.0260504700 1.2630662695 0.7587046778 + 9 H -1.3988819646 -0.8578386642 -0.6707592476 + 10 H -1.2564912329 -0.7057619604 0.9363389642 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8981386846 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.530321 + N ( 3) 2.535191 1.461759 + H ( 4) 1.090140 2.184808 3.417822 + H ( 5) 1.088166 2.202295 3.023069 1.803771 + H ( 6) 1.092759 2.138211 2.626338 1.713784 1.759690 + H ( 7) 2.174012 1.089058 2.101398 2.691154 2.473148 3.040392 + H ( 8) 2.139255 1.091402 2.035959 2.349384 3.054312 2.585144 + H ( 9) 2.776591 2.053641 1.013603 3.809188 2.902008 2.855532 + H ( 10) 2.722172 2.034737 1.012120 3.539212 3.355942 2.404356 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743549 + H ( 9) 2.447171 2.902804 + H ( 10) 2.936097 2.328481 1.620545 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17810 function pairs ( 22302 Cartesian) + Smallest overlap matrix eigenvalue = 8.06E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0787095506 3.48E-02 + 2 -134.9327543308 1.34E-02 + 3 -135.0978133037 3.98E-03 + 4 -135.1199753956 2.86E-03 + 5 -135.1493406550 2.89E-04 + 6 -135.1496439799 5.89E-05 + 7 -135.1496590285 8.57E-06 + 8 -135.1496593774 3.09E-06 + 9 -135.1496594141 9.00E-07 + 10 -135.1496594181 1.14E-07 + 11 -135.1496594182 2.98E-08 + 12 -135.1496594182 7.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.37 s + SCF energy in the final basis set = -135.1496594182 + Total energy in the final basis set = -135.1496594182 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.503 + -0.482 -0.473 -0.417 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.183 0.221 + 0.259 0.295 0.308 0.338 0.366 0.378 0.421 0.450 + 0.469 0.486 0.505 0.513 0.526 0.531 0.550 0.586 + 0.600 0.613 0.623 0.663 0.762 0.778 0.838 0.877 + 0.903 0.923 0.984 1.005 1.019 1.043 1.089 1.096 + 1.123 1.152 1.190 1.211 1.229 1.241 1.252 1.277 + 1.304 1.330 1.342 1.378 1.407 1.423 1.467 1.489 + 1.561 1.570 1.600 1.627 1.691 1.743 1.846 1.856 + 2.225 2.245 2.324 2.348 2.415 2.443 2.494 2.549 + 2.601 2.653 2.674 2.688 2.794 2.817 2.837 2.860 + 2.882 2.922 2.955 2.979 2.998 3.011 3.037 3.073 + 3.096 3.128 3.144 3.209 3.222 3.262 3.269 3.303 + 3.339 3.354 3.365 3.393 3.422 3.438 3.479 3.488 + 3.504 3.529 3.568 3.581 3.650 3.661 3.674 3.725 + 3.743 3.781 3.787 3.818 3.843 3.889 3.905 3.928 + 3.945 3.968 3.995 4.042 4.070 4.086 4.097 4.118 + 4.171 4.184 4.207 4.236 4.272 4.317 4.330 4.350 + 4.388 4.464 4.474 4.663 4.694 4.724 4.778 4.820 + 4.833 4.900 4.902 4.921 4.970 5.024 5.105 5.123 + 5.151 5.232 5.265 5.307 5.332 5.364 5.398 5.437 + 5.516 5.556 5.676 5.747 5.761 5.781 5.841 5.886 + 6.038 6.080 6.138 6.731 11.941 12.794 13.357 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.503 + -0.482 -0.473 -0.417 -0.400 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.141 0.163 0.183 0.221 + 0.259 0.295 0.308 0.338 0.366 0.378 0.421 0.450 + 0.469 0.486 0.505 0.513 0.526 0.531 0.550 0.586 + 0.600 0.613 0.623 0.663 0.762 0.778 0.838 0.877 + 0.903 0.923 0.984 1.005 1.019 1.043 1.089 1.096 + 1.123 1.152 1.190 1.211 1.229 1.241 1.252 1.277 + 1.304 1.330 1.342 1.378 1.407 1.423 1.467 1.489 + 1.561 1.570 1.600 1.627 1.691 1.743 1.846 1.856 + 2.225 2.245 2.324 2.348 2.415 2.443 2.494 2.549 + 2.601 2.653 2.674 2.688 2.794 2.817 2.837 2.860 + 2.882 2.922 2.955 2.979 2.998 3.011 3.037 3.073 + 3.096 3.128 3.144 3.209 3.222 3.262 3.269 3.303 + 3.339 3.354 3.365 3.393 3.422 3.438 3.479 3.488 + 3.504 3.529 3.568 3.581 3.650 3.661 3.674 3.725 + 3.743 3.781 3.787 3.818 3.843 3.889 3.905 3.928 + 3.945 3.968 3.995 4.042 4.070 4.086 4.097 4.118 + 4.171 4.184 4.207 4.236 4.272 4.317 4.330 4.350 + 4.388 4.464 4.474 4.663 4.694 4.724 4.778 4.820 + 4.833 4.900 4.902 4.921 4.970 5.024 5.105 5.123 + 5.151 5.232 5.265 5.307 5.332 5.364 5.398 5.437 + 5.516 5.556 5.676 5.747 5.761 5.781 5.841 5.886 + 6.038 6.080 6.138 6.731 11.941 12.794 13.357 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326011 0.000000 + 2 C -0.118260 0.000000 + 3 N -0.419908 0.000000 + 4 H 0.100932 0.000000 + 5 H 0.109044 0.000000 + 6 H 0.091071 0.000000 + 7 H 0.113104 0.000000 + 8 H 0.110693 0.000000 + 9 H 0.168433 0.000000 + 10 H 0.170902 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9732 Y -0.8340 Z 0.0389 + Tot 1.2823 + Quadrupole Moments (Debye-Ang) + XX -24.3898 XY 2.1696 YY -20.1932 + XZ 0.2229 YZ -0.0091 ZZ -19.1492 + Octopole Moments (Debye-Ang^2) + XXX 3.9557 XXY -3.1844 XYY -2.3577 + YYY -1.2169 XXZ 0.2049 XYZ 0.3796 + YYZ 0.2585 XZZ -2.6044 YZZ -1.3418 + ZZZ 0.8717 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.8198 XXXY 9.4303 XXYY -38.9201 + XYYY 3.8783 YYYY -62.8359 XXXZ 5.2562 + XXYZ 1.3721 XYYZ 1.3139 YYYZ 1.0591 + XXZZ -34.4467 XYZZ 1.9439 YYZZ -14.7183 + XZZZ 1.6104 YZZZ 0.8535 ZZZZ -38.5931 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034019 -0.0010972 0.0001603 -0.0020823 -0.0016948 0.0010877 + 2 0.0046023 -0.0020004 0.0006851 -0.0028480 -0.0020693 0.0019084 + 3 -0.0107216 -0.0103919 0.0076408 0.0088968 0.0004153 0.0019315 + 7 8 9 10 + 1 0.0018997 -0.0017894 -0.0001464 0.0002604 + 2 0.0017571 -0.0018475 -0.0002724 0.0000846 + 3 0.0009674 0.0014441 -0.0000701 -0.0001123 + Max gradient component = 1.072E-02 + RMS gradient = 3.846E-03 + Gradient time: CPU 5.99 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405769466 -0.2588407680 -0.0511495345 + 2 C -0.0449231981 0.5707616180 -0.0848096532 + 3 N -1.2902717232 -0.1781394629 0.0732865640 + 4 H 2.0814727409 0.3110013173 0.3445527177 + 5 H 1.4806473435 -0.7236001064 -1.0053354177 + 6 H 1.1081259231 -1.0587115615 0.6815069005 + 7 H -0.0902075120 1.1864608514 -0.9819782307 + 8 H -0.0260504700 1.2630662695 0.7587046778 + 9 H -1.3988819646 -0.8578386642 -0.6707592476 + 10 H -1.2564912329 -0.7057619604 0.9363389642 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149659418 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.025463 0.045008 0.071928 0.075021 0.081371 0.083466 + 0.114527 0.144196 0.159694 0.160000 0.198537 0.226497 + 0.297697 0.346754 0.347513 0.347905 0.348263 0.352825 + 0.374344 0.454695 0.457587 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00080430 + Step Taken. Stepsize is 0.173743 + + Maximum Tolerance Cnvgd? + Gradient 0.003486 0.000300 NO + Displacement 0.127610 0.001200 NO + Energy change -0.000529 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142681 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2420001530 -0.2610344247 -0.0421932596 + 2 C -0.0449947147 0.5681612033 -0.0774863592 + 3 N -1.2932994523 -0.1755424891 0.0749154025 + 4 H 2.0806093918 0.3090075334 0.3570211140 + 5 H 1.5002339402 -0.6912698071 -1.0069574238 + 6 H 1.1061538229 -1.0894785180 0.6587200163 + 7 H -0.1093478635 1.1611720358 -0.9881476293 + 8 H -0.0082088708 1.2837457518 0.7461411123 + 9 H -1.3946312354 -0.8603270207 -0.6647543333 + 10 H -1.2745183182 -0.6960367319 0.9430991005 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8561573907 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531394 + N ( 3) 2.539442 1.461022 + H ( 4) 1.089764 2.184983 3.420180 + H ( 5) 1.087454 2.199503 3.039778 1.788247 + H ( 6) 1.093642 2.148235 2.633151 1.730997 1.757370 + H ( 7) 2.177990 1.088626 2.078136 2.707688 2.454108 3.042211 + H ( 8) 2.137952 1.091685 2.057067 2.337668 3.041289 2.623288 + H ( 9) 2.774628 2.051093 1.013069 3.806398 2.919919 2.838665 + H ( 10) 2.737315 2.037528 1.012428 3.551124 3.391459 2.429664 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741554 + H ( 9) 2.417229 2.917163 + H ( 10) 2.921739 2.358362 1.620682 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0774813921 3.48E-02 + 2 -134.9333848321 1.34E-02 + 3 -135.0984059177 3.98E-03 + 4 -135.1205398286 2.86E-03 + 5 -135.1498490256 2.88E-04 + 6 -135.1501512415 5.87E-05 + 7 -135.1501662105 8.56E-06 + 8 -135.1501665575 3.08E-06 + 9 -135.1501665941 8.94E-07 + 10 -135.1501665981 1.12E-07 + 11 -135.1501665982 2.88E-08 + 12 -135.1501665981 6.85E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.44 s + SCF energy in the final basis set = -135.1501665981 + Total energy in the final basis set = -135.1501665981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.474 -0.418 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.312 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.505 0.513 0.525 0.531 0.546 0.586 + 0.600 0.611 0.623 0.660 0.767 0.780 0.841 0.881 + 0.902 0.921 0.983 1.009 1.016 1.040 1.091 1.096 + 1.121 1.149 1.183 1.214 1.236 1.246 1.252 1.275 + 1.305 1.332 1.339 1.375 1.399 1.423 1.465 1.493 + 1.563 1.570 1.599 1.626 1.690 1.742 1.842 1.856 + 2.222 2.244 2.318 2.354 2.406 2.446 2.495 2.547 + 2.601 2.653 2.673 2.682 2.795 2.824 2.842 2.863 + 2.876 2.923 2.956 2.976 3.001 3.014 3.030 3.070 + 3.092 3.126 3.147 3.205 3.226 3.259 3.278 3.310 + 3.338 3.350 3.358 3.395 3.424 3.438 3.478 3.492 + 3.505 3.529 3.564 3.582 3.650 3.658 3.676 3.721 + 3.735 3.783 3.788 3.821 3.848 3.889 3.903 3.928 + 3.944 3.969 3.998 4.043 4.070 4.087 4.102 4.118 + 4.166 4.172 4.204 4.239 4.278 4.314 4.326 4.348 + 4.390 4.456 4.470 4.670 4.697 4.724 4.778 4.822 + 4.842 4.897 4.903 4.920 4.958 5.033 5.092 5.125 + 5.146 5.227 5.277 5.298 5.328 5.367 5.395 5.421 + 5.515 5.554 5.675 5.751 5.754 5.792 5.832 5.884 + 6.044 6.081 6.132 6.730 11.892 12.774 13.376 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.474 -0.418 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.312 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.505 0.513 0.525 0.531 0.546 0.586 + 0.600 0.611 0.623 0.660 0.767 0.780 0.841 0.881 + 0.902 0.921 0.983 1.009 1.016 1.040 1.091 1.096 + 1.121 1.149 1.183 1.214 1.236 1.246 1.252 1.275 + 1.305 1.332 1.339 1.375 1.399 1.423 1.465 1.493 + 1.563 1.570 1.599 1.626 1.690 1.742 1.842 1.856 + 2.222 2.244 2.318 2.354 2.406 2.446 2.495 2.547 + 2.601 2.653 2.673 2.682 2.795 2.824 2.842 2.863 + 2.876 2.923 2.956 2.976 3.001 3.014 3.030 3.070 + 3.092 3.126 3.147 3.205 3.226 3.259 3.278 3.310 + 3.338 3.350 3.358 3.395 3.424 3.438 3.478 3.492 + 3.505 3.529 3.564 3.582 3.650 3.658 3.676 3.721 + 3.735 3.783 3.788 3.821 3.848 3.889 3.903 3.928 + 3.944 3.969 3.998 4.043 4.070 4.087 4.102 4.118 + 4.166 4.172 4.204 4.239 4.278 4.314 4.326 4.348 + 4.390 4.456 4.470 4.670 4.697 4.724 4.778 4.822 + 4.842 4.897 4.903 4.920 4.958 5.033 5.092 5.125 + 5.146 5.227 5.277 5.298 5.328 5.367 5.395 5.421 + 5.515 5.554 5.675 5.751 5.754 5.792 5.832 5.884 + 6.044 6.081 6.132 6.730 11.892 12.774 13.376 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325931 0.000000 + 2 C -0.118008 0.000000 + 3 N -0.420823 0.000000 + 4 H 0.100196 0.000000 + 5 H 0.108665 0.000000 + 6 H 0.092087 0.000000 + 7 H 0.113073 0.000000 + 8 H 0.110806 0.000000 + 9 H 0.169593 0.000000 + 10 H 0.170342 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9655 Y -0.8353 Z 0.0421 + Tot 1.2774 + Quadrupole Moments (Debye-Ang) + XX -24.3446 XY 2.1995 YY -20.1792 + XZ 0.1735 YZ 0.0000 ZZ -19.1792 + Octopole Moments (Debye-Ang^2) + XXX 3.9957 XXY -3.1829 XYY -2.3273 + YYY -1.2229 XXZ 0.1456 XYZ 0.3878 + YYZ 0.2787 XZZ -2.6567 YZZ -1.2985 + ZZZ 0.6096 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.3641 XXXY 9.6707 XXYY -39.0276 + XYYY 3.9673 YYYY -62.6194 XXXZ 4.7786 + XXYZ 1.3126 XYYZ 1.4260 YYYZ 1.1246 + XXZZ -34.4822 XYZZ 2.0273 YYZZ -14.7831 + XZZZ 1.4235 YZZZ 0.8153 ZZZZ -38.4656 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029388 -0.0006512 -0.0002416 -0.0015045 -0.0008329 0.0003549 + 2 0.0044648 -0.0020893 0.0006185 -0.0022013 -0.0008363 0.0000032 + 3 -0.0072650 -0.0068814 0.0033973 0.0063454 0.0009930 0.0013021 + 7 8 9 10 + 1 -0.0008811 0.0007957 -0.0002515 0.0002734 + 2 0.0006099 -0.0005042 -0.0002110 0.0001455 + 3 0.0010425 0.0007778 0.0002398 0.0000485 + Max gradient component = 7.265E-03 + RMS gradient = 2.589E-03 + Gradient time: CPU 6.10 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2420001530 -0.2610344247 -0.0421932596 + 2 C -0.0449947147 0.5681612033 -0.0774863592 + 3 N -1.2932994523 -0.1755424891 0.0749154025 + 4 H 2.0806093918 0.3090075334 0.3570211140 + 5 H 1.5002339402 -0.6912698071 -1.0069574238 + 6 H 1.1061538229 -1.0894785180 0.6587200163 + 7 H -0.1093478635 1.1611720358 -0.9881476293 + 8 H -0.0082088708 1.2837457518 0.7461411123 + 9 H -1.3946312354 -0.8603270207 -0.6647543333 + 10 H -1.2745183182 -0.6960367319 0.9430991005 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150166598 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016622 0.045041 0.071928 0.074916 0.081430 0.083534 + 0.114589 0.153803 0.159859 0.160000 0.160566 0.203761 + 0.234982 0.298066 0.347017 0.347534 0.347944 0.348291 + 0.357928 0.375823 0.454703 0.457530 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00019362 + Step Taken. Stepsize is 0.095623 + + Maximum Tolerance Cnvgd? + Gradient 0.002236 0.000300 NO + Displacement 0.066148 0.001200 NO + Energy change -0.000507 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.084026 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2408343843 -0.2634057267 -0.0373285597 + 2 C -0.0451944029 0.5683274516 -0.0724121601 + 3 N -1.2937069163 -0.1748032985 0.0780077886 + 4 H 2.0793566809 0.3055006575 0.3635043273 + 5 H 1.5070151628 -0.6700411190 -1.0110795617 + 6 H 1.1037216675 -1.1076686345 0.6425201874 + 7 H -0.1069361784 1.1468919814 -0.9932711900 + 8 H -0.0097959642 1.2972367350 0.7390894141 + 9 H -1.3877607466 -0.8642001604 -0.6584337333 + 10 H -1.2835368338 -0.6894403536 0.9497612280 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8493829800 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531953 + N ( 3) 2.538711 1.460703 + H ( 4) 1.089698 2.184678 3.419029 + H ( 5) 1.088299 2.196362 3.045557 1.780095 + H ( 6) 1.092600 2.154089 2.633738 1.739759 1.757429 + H ( 7) 2.172384 1.089280 2.074353 2.707149 2.430309 3.037194 + H ( 8) 2.145345 1.091374 2.062125 2.342896 3.038748 2.651946 + H ( 9) 2.766991 2.048912 1.013144 3.799139 2.922633 2.821213 + H ( 10) 2.743775 2.039684 1.012378 3.555651 3.410638 2.443014 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741583 + H ( 9) 2.407721 2.919532 + H ( 10) 2.920938 2.369321 1.621017 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0768322991 3.48E-02 + 2 -134.9335822180 1.34E-02 + 3 -135.0985596659 3.98E-03 + 4 -135.1206759823 2.86E-03 + 5 -135.1499770551 2.88E-04 + 6 -135.1502781550 5.87E-05 + 7 -135.1502931031 8.54E-06 + 8 -135.1502934485 3.06E-06 + 9 -135.1502934847 8.93E-07 + 10 -135.1502934887 1.11E-07 + 11 -135.1502934888 2.78E-08 + 12 -135.1502934887 6.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.02 s + SCF energy in the final basis set = -135.1502934887 + Total energy in the final basis set = -135.1502934887 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.314 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.610 0.622 0.658 0.769 0.782 0.842 0.884 + 0.902 0.921 0.984 1.010 1.016 1.039 1.093 1.096 + 1.119 1.148 1.179 1.216 1.239 1.247 1.252 1.274 + 1.306 1.332 1.338 1.375 1.395 1.422 1.464 1.495 + 1.562 1.571 1.598 1.626 1.689 1.741 1.836 1.857 + 2.219 2.244 2.316 2.359 2.403 2.449 2.496 2.546 + 2.601 2.651 2.673 2.682 2.797 2.828 2.845 2.862 + 2.874 2.924 2.955 2.977 3.004 3.016 3.028 3.067 + 3.092 3.125 3.149 3.202 3.227 3.258 3.282 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.476 3.494 + 3.502 3.532 3.563 3.584 3.651 3.656 3.676 3.721 + 3.730 3.783 3.790 3.824 3.852 3.889 3.902 3.932 + 3.941 3.970 4.000 4.043 4.070 4.083 4.105 4.118 + 4.161 4.165 4.205 4.240 4.281 4.311 4.326 4.347 + 4.393 4.452 4.468 4.669 4.699 4.725 4.779 4.822 + 4.847 4.898 4.906 4.920 4.953 5.037 5.088 5.126 + 5.139 5.224 5.279 5.297 5.325 5.368 5.395 5.417 + 5.514 5.553 5.675 5.748 5.755 5.797 5.826 5.883 + 6.045 6.081 6.131 6.729 11.866 12.764 13.392 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.314 0.337 0.366 0.378 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.610 0.622 0.658 0.769 0.782 0.842 0.884 + 0.902 0.921 0.984 1.010 1.016 1.039 1.093 1.096 + 1.119 1.148 1.179 1.216 1.239 1.247 1.252 1.274 + 1.306 1.332 1.338 1.375 1.395 1.422 1.464 1.495 + 1.562 1.571 1.598 1.626 1.689 1.741 1.836 1.857 + 2.219 2.244 2.316 2.359 2.403 2.449 2.496 2.546 + 2.601 2.651 2.673 2.682 2.797 2.828 2.845 2.862 + 2.874 2.924 2.955 2.977 3.004 3.016 3.028 3.067 + 3.092 3.125 3.149 3.202 3.227 3.258 3.282 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.476 3.494 + 3.502 3.532 3.563 3.584 3.651 3.656 3.676 3.721 + 3.730 3.783 3.790 3.824 3.852 3.889 3.902 3.932 + 3.941 3.970 4.000 4.043 4.070 4.083 4.105 4.118 + 4.161 4.165 4.205 4.240 4.281 4.311 4.326 4.347 + 4.393 4.452 4.468 4.669 4.699 4.725 4.779 4.822 + 4.847 4.898 4.906 4.920 4.953 5.037 5.088 5.126 + 5.139 5.224 5.279 5.297 5.325 5.368 5.395 5.417 + 5.514 5.553 5.675 5.748 5.755 5.797 5.826 5.883 + 6.045 6.081 6.131 6.729 11.866 12.764 13.392 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326172 0.000000 + 2 C -0.117619 0.000000 + 3 N -0.421360 0.000000 + 4 H 0.099721 0.000000 + 5 H 0.108154 0.000000 + 6 H 0.093161 0.000000 + 7 H 0.112418 0.000000 + 8 H 0.111357 0.000000 + 9 H 0.169793 0.000000 + 10 H 0.170547 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9646 Y -0.8323 Z 0.0469 + Tot 1.2749 + Quadrupole Moments (Debye-Ang) + XX -24.3434 XY 2.2107 YY -20.1659 + XZ 0.1114 YZ 0.0030 ZZ -19.1875 + Octopole Moments (Debye-Ang^2) + XXX 4.0439 XXY -3.1573 XYY -2.3126 + YYY -1.2251 XXZ 0.1300 XYZ 0.3683 + YYZ 0.2866 XZZ -2.6725 YZZ -1.2677 + ZZZ 0.4427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.3724 XXXY 9.7594 XXYY -39.0575 + XYYY 4.0136 YYYY -62.5772 XXXZ 4.6036 + XXYZ 1.2546 XYYZ 1.4900 YYYZ 1.1685 + XXZZ -34.4548 XYZZ 2.0837 YYZZ -14.8469 + XZZZ 1.3877 YZZZ 0.7805 ZZZZ -38.4017 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020509 -0.0005808 0.0000303 -0.0012489 -0.0001827 0.0000384 + 2 0.0032604 -0.0015998 0.0004488 -0.0017156 -0.0003073 -0.0002635 + 3 -0.0049900 -0.0046731 0.0029375 0.0049076 0.0005858 0.0004188 + 7 8 9 10 + 1 -0.0008384 0.0008190 -0.0001190 0.0000313 + 2 0.0002775 0.0000033 -0.0002383 0.0001345 + 3 0.0004582 0.0002782 0.0000991 -0.0000221 + Max gradient component = 4.990E-03 + RMS gradient = 1.866E-03 + Gradient time: CPU 6.12 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2408343843 -0.2634057267 -0.0373285597 + 2 C -0.0451944029 0.5683274516 -0.0724121601 + 3 N -1.2937069163 -0.1748032985 0.0780077886 + 4 H 2.0793566809 0.3055006575 0.3635043273 + 5 H 1.5070151628 -0.6700411190 -1.0110795617 + 6 H 1.1037216675 -1.1076686345 0.6425201874 + 7 H -0.1069361784 1.1468919814 -0.9932711900 + 8 H -0.0097959642 1.2972367350 0.7390894141 + 9 H -1.3877607466 -0.8642001604 -0.6584337333 + 10 H -1.2835368338 -0.6894403536 0.9497612280 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150293489 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013997 0.045121 0.071942 0.074792 0.081390 0.083486 + 0.114570 0.144937 0.159870 0.159979 0.160000 0.160224 + 0.192272 0.224791 0.297763 0.346576 0.347503 0.347919 + 0.348365 0.351212 0.372676 0.454723 0.457394 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004835 + Step Taken. Stepsize is 0.041702 + + Maximum Tolerance Cnvgd? + Gradient 0.001276 0.000300 NO + Displacement 0.025759 0.001200 NO + Energy change -0.000127 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042051 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2397805343 -0.2649218801 -0.0350948822 + 2 C -0.0453238559 0.5687295742 -0.0700880122 + 3 N -1.2936435108 -0.1743939523 0.0801031132 + 4 H 2.0789318401 0.3030707795 0.3660989404 + 5 H 1.5075285703 -0.6595233458 -1.0141663854 + 6 H 1.1028554938 -1.1156054730 0.6353193383 + 7 H -0.1007868468 1.1399975711 -0.9962728244 + 8 H -0.0155876693 1.3031630109 0.7360864264 + 9 H -1.3839111311 -0.8656304566 -0.6550389502 + 10 H -1.2858465714 -0.6864882951 0.9534109768 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8547940905 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532218 + N ( 3) 2.537657 1.460511 + H ( 4) 1.089838 2.184787 3.418191 + H ( 5) 1.089027 2.193454 3.046201 1.777139 + H ( 6) 1.091726 2.157058 2.633885 1.742942 1.758572 + H ( 7) 2.166745 1.089606 2.075841 2.703272 2.413560 3.032918 + H ( 8) 2.151641 1.090960 2.060805 2.350338 3.038981 2.666741 + H ( 9) 2.762053 2.047284 1.013109 3.794716 2.920938 2.812742 + H ( 10) 2.744750 2.040103 1.012407 3.556107 3.416875 2.447697 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742111 + H ( 9) 2.405284 2.917397 + H ( 10) 2.922616 2.370548 1.621364 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0768552579 3.48E-02 + 2 -134.9336672498 1.34E-02 + 3 -135.0986091903 3.98E-03 + 4 -135.1207123739 2.86E-03 + 5 -135.1500048118 2.88E-04 + 6 -135.1503055197 5.87E-05 + 7 -135.1503204479 8.52E-06 + 8 -135.1503207920 3.05E-06 + 9 -135.1503208277 8.94E-07 + 10 -135.1503208318 1.10E-07 + 11 -135.1503208318 2.73E-08 + 12 -135.1503208317 6.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 26.00 s + SCF energy in the final basis set = -135.1503208317 + Total energy in the final basis set = -135.1503208317 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.337 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.307 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.741 1.833 1.858 + 2.218 2.244 2.316 2.360 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.562 3.587 3.651 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.001 4.042 4.069 4.081 4.105 4.119 + 4.155 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.699 4.725 4.780 4.822 + 4.849 4.900 4.908 4.921 4.953 5.037 5.088 5.126 + 5.136 5.222 5.279 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.749 5.754 5.797 5.825 5.883 + 6.045 6.081 6.131 6.729 11.858 12.760 13.401 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.337 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.307 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.741 1.833 1.858 + 2.218 2.244 2.316 2.360 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.337 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.562 3.587 3.651 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.001 4.042 4.069 4.081 4.105 4.119 + 4.155 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.699 4.725 4.780 4.822 + 4.849 4.900 4.908 4.921 4.953 5.037 5.088 5.126 + 5.136 5.222 5.279 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.749 5.754 5.797 5.825 5.883 + 6.045 6.081 6.131 6.729 11.858 12.760 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326275 0.000000 + 2 C -0.117520 0.000000 + 3 N -0.421464 0.000000 + 4 H 0.099560 0.000000 + 5 H 0.107772 0.000000 + 6 H 0.093769 0.000000 + 7 H 0.111924 0.000000 + 8 H 0.111793 0.000000 + 9 H 0.169660 0.000000 + 10 H 0.170781 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9664 Y -0.8302 Z 0.0484 + Tot 1.2749 + Quadrupole Moments (Debye-Ang) + XX -24.3530 XY 2.2121 YY -20.1639 + XZ 0.0783 YZ 0.0008 ZZ -19.1846 + Octopole Moments (Debye-Ang^2) + XXX 4.0786 XXY -3.1346 XYY -2.3075 + YYY -1.2243 XXZ 0.1221 XYZ 0.3478 + YYZ 0.2912 XZZ -2.6709 YZZ -1.2526 + ZZZ 0.3588 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.3017 XXXY 9.7970 XXYY -39.0668 + XYYY 4.0384 YYYY -62.5666 XXXZ 4.5853 + XXYZ 1.2209 XYYZ 1.5144 YYYZ 1.1897 + XXZZ -34.4333 XYZZ 2.1131 YYZZ -14.8799 + XZZZ 1.3926 YZZZ 0.7641 ZZZZ -38.3779 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014923 -0.0006155 0.0002067 -0.0010912 0.0000451 -0.0000247 + 2 0.0022930 -0.0012204 0.0003850 -0.0014734 -0.0000307 -0.0000924 + 3 -0.0039938 -0.0038587 0.0032463 0.0043673 0.0001204 -0.0000133 + 7 8 9 10 + 1 -0.0002230 0.0002120 0.0000604 -0.0000622 + 2 0.0001116 0.0000237 -0.0001020 0.0001057 + 3 0.0000779 0.0000218 0.0000261 0.0000061 + Max gradient component = 4.367E-03 + RMS gradient = 1.566E-03 + Gradient time: CPU 6.04 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2397805343 -0.2649218801 -0.0350948822 + 2 C -0.0453238559 0.5687295742 -0.0700880122 + 3 N -1.2936435108 -0.1743939523 0.0801031132 + 4 H 2.0789318401 0.3030707795 0.3660989404 + 5 H 1.5075285703 -0.6595233458 -1.0141663854 + 6 H 1.1028554938 -1.1156054730 0.6353193383 + 7 H -0.1007868468 1.1399975711 -0.9962728244 + 8 H -0.0155876693 1.3031630109 0.7360864264 + 9 H -1.3839111311 -0.8656304566 -0.6550389502 + 10 H -1.2858465714 -0.6864882951 0.9534109768 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150320832 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014703 0.044025 0.071909 0.074677 0.080737 0.083144 + 0.114548 0.129437 0.159199 0.159948 0.160000 0.160152 + 0.188267 0.222919 0.297674 0.345955 0.347372 0.347869 + 0.348312 0.350212 0.373358 0.454739 0.457185 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000274 + Step Taken. Stepsize is 0.006592 + + Maximum Tolerance Cnvgd? + Gradient 0.000266 0.000300 YES + Displacement 0.003720 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006119 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395998082 -0.2651576419 -0.0348488902 + 2 C -0.0452657945 0.5689288745 -0.0699749487 + 3 N -1.2935831562 -0.1743164622 0.0806409211 + 4 H 2.0789111874 0.3028437437 0.3661128536 + 5 H 1.5068697900 -0.6587882409 -1.0145673319 + 6 H 1.1029056327 -1.1158414047 0.6353915542 + 7 H -0.0990257390 1.1392591039 -0.9968275649 + 8 H -0.0171810600 1.3036718190 0.7358794613 + 9 H -1.3843196861 -0.8650095980 -0.6549608433 + 10 H -1.2849141292 -0.6871926605 0.9535125293 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8550023387 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532258 + N ( 3) 2.537441 1.460615 + H ( 4) 1.089880 2.184743 3.418025 + H ( 5) 1.089140 2.192868 3.045773 1.777145 + H ( 6) 1.091591 2.157380 2.633890 1.742919 1.759105 + H ( 7) 2.165573 1.089597 2.076869 2.701963 2.410848 3.032203 + H ( 8) 2.152846 1.090888 2.059852 2.352018 3.039415 2.668096 + H ( 9) 2.762121 2.047304 1.013114 3.794791 2.920757 2.813222 + H ( 10) 2.743746 2.040122 1.012434 3.555352 3.415875 2.446758 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742413 + H ( 9) 2.405399 2.916622 + H ( 10) 2.923369 2.370243 1.621323 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0767205447 3.48E-02 + 2 -134.9336696900 1.34E-02 + 3 -135.0986149647 3.98E-03 + 4 -135.1207140336 2.86E-03 + 5 -135.1500063494 2.88E-04 + 6 -135.1503073426 5.87E-05 + 7 -135.1503222659 8.51E-06 + 8 -135.1503226098 3.05E-06 + 9 -135.1503226455 8.94E-07 + 10 -135.1503226495 1.10E-07 + 11 -135.1503226496 2.71E-08 + 12 -135.1503226495 6.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.32 s + SCF energy in the final basis set = -135.1503226495 + Total energy in the final basis set = -135.1503226495 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.798 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.042 4.070 4.081 4.104 4.119 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.700 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.126 + 5.135 5.223 5.278 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.750 5.754 5.797 5.824 5.882 + 6.044 6.081 6.130 6.729 11.859 12.760 13.401 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.658 0.769 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.798 2.829 2.847 2.861 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.349 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.677 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.042 4.070 4.081 4.104 4.119 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.395 4.452 4.469 4.667 4.700 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.126 + 5.135 5.223 5.278 5.296 5.325 5.368 5.394 5.418 + 5.513 5.553 5.676 5.750 5.754 5.797 5.824 5.882 + 6.044 6.081 6.130 6.729 11.859 12.760 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326218 0.000000 + 2 C -0.117551 0.000000 + 3 N -0.421456 0.000000 + 4 H 0.099558 0.000000 + 5 H 0.107702 0.000000 + 6 H 0.093819 0.000000 + 7 H 0.111870 0.000000 + 8 H 0.111882 0.000000 + 9 H 0.169595 0.000000 + 10 H 0.170799 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9672 Y -0.8300 Z 0.0465 + Tot 1.2753 + Quadrupole Moments (Debye-Ang) + XX -24.3562 XY 2.2123 YY -20.1650 + XZ 0.0797 YZ -0.0022 ZZ -19.1824 + Octopole Moments (Debye-Ang^2) + XXX 4.0805 XXY -3.1329 XYY -2.3082 + YYY -1.2243 XXZ 0.1089 XYZ 0.3440 + YYZ 0.2929 XZZ -2.6668 YZZ -1.2525 + ZZZ 0.3437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2830 XXXY 9.8018 XXYY -39.0662 + XYYY 4.0406 YYYY -62.5739 XXXZ 4.6172 + XXYZ 1.2183 XYYZ 1.5125 YYYZ 1.1915 + XXZZ -34.4325 XYZZ 2.1156 YYZZ -14.8814 + XZZZ 1.4021 YZZZ 0.7646 ZZZZ -38.3802 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014299 -0.0005824 0.0002066 -0.0010838 0.0000419 -0.0000109 + 2 0.0020941 -0.0010640 0.0003826 -0.0014513 0.0000173 -0.0000175 + 3 -0.0039576 -0.0039001 0.0034140 0.0043637 0.0000122 -0.0000208 + 7 8 9 10 + 1 -0.0000196 0.0000111 0.0000732 -0.0000661 + 2 0.0000807 -0.0000246 -0.0000862 0.0000689 + 3 0.0000300 0.0000199 0.0000173 0.0000214 + Max gradient component = 4.364E-03 + RMS gradient = 1.560E-03 + Gradient time: CPU 5.95 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395998082 -0.2651576419 -0.0348488902 + 2 C -0.0452657945 0.5689288745 -0.0699749487 + 3 N -1.2935831562 -0.1743164622 0.0806409211 + 4 H 2.0789111874 0.3028437437 0.3661128536 + 5 H 1.5068697900 -0.6587882409 -1.0145673319 + 6 H 1.1029056327 -1.1158414047 0.6353915542 + 7 H -0.0990257390 1.1392591039 -0.9968275649 + 8 H -0.0171810600 1.3036718190 0.7358794613 + 9 H -1.3843196861 -0.8650095980 -0.6549608433 + 10 H -1.2849141292 -0.6871926605 0.9535125293 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150322649 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014820 0.022821 0.071781 0.074974 0.080394 0.083089 + 0.114603 0.154048 0.159691 0.159942 0.160123 0.160885 + 0.195523 0.227628 0.297984 0.346200 0.347399 0.347955 + 0.348309 0.353842 0.373712 0.454763 0.457546 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000130 + Step Taken. Stepsize is 0.007542 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.005224 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395272321 -0.2652613292 -0.0346516290 + 2 C -0.0452163235 0.5690495420 -0.0699923439 + 3 N -1.2935582377 -0.1741944470 0.0812019958 + 4 H 2.0789024181 0.3029521791 0.3659409893 + 5 H 1.5064083405 -0.6590738760 -1.0144170864 + 6 H 1.1030393980 -1.1153967599 0.6362280445 + 7 H -0.0984321942 1.1387280111 -0.9972302651 + 8 H -0.0177755775 1.3039305502 0.7357202976 + 9 H -1.3854653971 -0.8635545427 -0.6555020076 + 10 H -1.2834328056 -0.6887817947 0.9530597453 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8551861468 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532282 + N ( 3) 2.537368 1.460695 + H ( 4) 1.089904 2.184657 3.417929 + H ( 5) 1.089153 2.192661 3.045538 1.777254 + H ( 6) 1.091530 2.157452 2.633932 1.742721 1.759422 + H ( 7) 2.165151 1.089558 2.077284 2.701397 2.409959 3.031963 + H ( 8) 2.153287 1.090860 2.059337 2.352606 3.039655 2.668196 + H ( 9) 2.762969 2.047302 1.013113 3.795514 2.921227 2.815075 + H ( 10) 2.742311 2.040087 1.012442 3.554370 3.413951 2.444920 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742675 + H ( 9) 2.404656 2.916173 + H ( 10) 2.923636 2.370660 1.621242 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0766644390 3.48E-02 + 2 -134.9336730711 1.34E-02 + 3 -135.0986205183 3.98E-03 + 4 -135.1207161971 2.86E-03 + 5 -135.1500071087 2.88E-04 + 6 -135.1503083603 5.87E-05 + 7 -135.1503232797 8.51E-06 + 8 -135.1503236234 3.05E-06 + 9 -135.1503236591 8.94E-07 + 10 -135.1503236631 1.10E-07 + 11 -135.1503236632 2.70E-08 + 12 -135.1503236630 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.88 s + SCF energy in the final basis set = -135.1503236630 + Total energy in the final basis set = -135.1503236630 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.657 0.770 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.862 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.676 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.396 4.452 4.469 4.667 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.125 + 5.135 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.760 13.400 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.543 0.586 + 0.600 0.611 0.621 0.657 0.770 0.783 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.096 + 1.117 1.149 1.178 1.217 1.240 1.247 1.252 1.275 + 1.306 1.331 1.338 1.375 1.393 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.833 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.649 2.673 2.683 2.797 2.829 2.847 2.862 + 2.873 2.925 2.954 2.978 3.006 3.016 3.027 3.065 + 3.093 3.125 3.149 3.201 3.226 3.259 3.283 3.313 + 3.338 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.500 3.534 3.563 3.587 3.650 3.656 3.676 3.721 + 3.729 3.781 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.165 4.206 4.241 4.281 4.308 4.326 4.348 + 4.396 4.452 4.469 4.667 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.954 5.037 5.088 5.125 + 5.135 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.760 13.400 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326137 0.000000 + 2 C -0.117615 0.000000 + 3 N -0.421412 0.000000 + 4 H 0.099560 0.000000 + 5 H 0.107665 0.000000 + 6 H 0.093810 0.000000 + 7 H 0.111880 0.000000 + 8 H 0.111928 0.000000 + 9 H 0.169562 0.000000 + 10 H 0.170759 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9677 Y -0.8303 Z 0.0430 + Tot 1.2758 + Quadrupole Moments (Debye-Ang) + XX -24.3576 XY 2.2126 YY -20.1666 + XZ 0.0880 YZ -0.0060 ZZ -19.1811 + Octopole Moments (Debye-Ang^2) + XXX 4.0798 XXY -3.1342 XYY -2.3079 + YYY -1.2248 XXZ 0.0858 XYZ 0.3439 + YYZ 0.2944 XZZ -2.6631 YZZ -1.2547 + ZZZ 0.3275 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2726 XXXY 9.8072 XXYY -39.0651 + XYYY 4.0416 YYYY -62.5791 XXXZ 4.6576 + XXYZ 1.2193 XYYZ 1.5069 YYYZ 1.1916 + XXZZ -34.4358 XYZZ 2.1167 YYZZ -14.8791 + XZZZ 1.4127 YZZZ 0.7675 ZZZZ -38.3849 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014150 -0.0005504 0.0001903 -0.0010871 0.0000299 0.0000040 + 2 0.0019790 -0.0009643 0.0003949 -0.0014439 0.0000461 0.0000325 + 3 -0.0039854 -0.0039690 0.0035096 0.0043868 -0.0000245 -0.0000038 + 7 8 9 10 + 1 0.0000629 -0.0000894 0.0000762 -0.0000514 + 2 0.0000482 -0.0000649 -0.0000713 0.0000436 + 3 0.0000161 0.0000354 0.0000134 0.0000214 + Max gradient component = 4.387E-03 + RMS gradient = 1.569E-03 + Gradient time: CPU 6.05 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395272321 -0.2652613292 -0.0346516290 + 2 C -0.0452163235 0.5690495420 -0.0699923439 + 3 N -1.2935582377 -0.1741944470 0.0812019958 + 4 H 2.0789024181 0.3029521791 0.3659409893 + 5 H 1.5064083405 -0.6590738760 -1.0144170864 + 6 H 1.1030393980 -1.1153967599 0.6362280445 + 7 H -0.0984321942 1.1387280111 -0.9972302651 + 8 H -0.0177755775 1.3039305502 0.7357202976 + 9 H -1.3854653971 -0.8635545427 -0.6555020076 + 10 H -1.2834328056 -0.6887817947 0.9530597453 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150323663 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007188 0.015207 0.071962 0.074986 0.082034 0.084604 + 0.114656 0.157465 0.159924 0.160037 0.160215 0.175127 + 0.210171 0.245078 0.298146 0.346924 0.347732 0.348002 + 0.348763 0.358056 0.373647 0.454763 0.458464 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.016421 + + Maximum Tolerance Cnvgd? + Gradient 0.000153 0.000300 YES + Displacement 0.010966 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2394865029 -0.2653151028 -0.0341619277 + 2 C -0.0451472392 0.5691923997 -0.0699785638 + 3 N -1.2935520686 -0.1739764112 0.0824308702 + 4 H 2.0789449270 0.3034034759 0.3656062736 + 5 H 1.5059074153 -0.6600614897 -1.0136542457 + 6 H 1.1033220694 -1.1143663839 0.6380748333 + 7 H -0.0983194344 1.1375438771 -0.9979633157 + 8 H -0.0178908028 1.3046855245 0.7351639898 + 9 H -1.3883175212 -0.8600460019 -0.6569801523 + 10 H -1.2804369953 -0.6926623547 0.9518199788 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8543451156 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532309 + N ( 3) 2.537365 1.460836 + H ( 4) 1.089929 2.184524 3.417867 + H ( 5) 1.089133 2.192569 3.045432 1.777357 + H ( 6) 1.091481 2.157473 2.634023 1.742455 1.759738 + H ( 7) 2.164867 1.089498 2.077479 2.701035 2.409393 3.031776 + H ( 8) 2.153546 1.090847 2.059081 2.352841 3.039828 2.668025 + H ( 9) 2.765314 2.047291 1.013114 3.797526 2.922969 2.819595 + H ( 10) 2.739489 2.040169 1.012445 3.552639 3.409966 2.441020 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743025 + H ( 9) 2.402234 2.915853 + H ( 10) 2.923818 2.372838 1.621078 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765443372 3.48E-02 + 2 -134.9336730035 1.34E-02 + 3 -135.0986275035 3.98E-03 + 4 -135.1207192164 2.86E-03 + 5 -135.1500082313 2.88E-04 + 6 -135.1503098840 5.86E-05 + 7 -135.1503247995 8.51E-06 + 8 -135.1503251429 3.05E-06 + 9 -135.1503251786 8.94E-07 + 10 -135.1503251826 1.09E-07 + 11 -135.1503251827 2.68E-08 + 12 -135.1503251826 5.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.44 s + SCF energy in the final basis set = -135.1503251826 + Total energy in the final basis set = -135.1503251826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.338 1.375 1.394 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.862 + 2.874 2.925 2.954 2.978 3.006 3.016 3.027 3.064 + 3.092 3.125 3.149 3.201 3.225 3.260 3.283 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.563 3.588 3.650 3.656 3.676 3.720 + 3.729 3.782 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.166 4.206 4.241 4.282 4.307 4.326 4.347 + 4.396 4.452 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.761 13.398 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.223 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.886 + 0.903 0.921 0.985 1.009 1.016 1.039 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.338 1.375 1.394 1.421 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.316 2.361 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.862 + 2.874 2.925 2.954 2.978 3.006 3.016 3.027 3.064 + 3.092 3.125 3.149 3.201 3.225 3.260 3.283 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.563 3.588 3.650 3.656 3.676 3.720 + 3.729 3.782 3.792 3.826 3.853 3.889 3.902 3.936 + 3.938 3.970 4.000 4.043 4.070 4.081 4.104 4.118 + 4.154 4.166 4.206 4.241 4.282 4.307 4.326 4.347 + 4.396 4.452 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.513 5.553 5.676 5.750 5.754 5.796 5.824 5.883 + 6.044 6.081 6.130 6.729 11.859 12.761 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325969 0.000000 + 2 C -0.117734 0.000000 + 3 N -0.421331 0.000000 + 4 H 0.099566 0.000000 + 5 H 0.107603 0.000000 + 6 H 0.093757 0.000000 + 7 H 0.111932 0.000000 + 8 H 0.111986 0.000000 + 9 H 0.169546 0.000000 + 10 H 0.170644 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9683 Y -0.8311 Z 0.0346 + Tot 1.2765 + Quadrupole Moments (Debye-Ang) + XX -24.3576 XY 2.2140 YY -20.1689 + XZ 0.1094 YZ -0.0141 ZZ -19.1806 + Octopole Moments (Debye-Ang^2) + XXX 4.0747 XXY -3.1392 XYY -2.3063 + YYY -1.2255 XXZ 0.0311 XYZ 0.3472 + YYZ 0.2969 XZZ -2.6575 YZZ -1.2603 + ZZZ 0.2892 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2601 XXXY 9.8179 XXYY -39.0638 + XYYY 4.0405 YYYY -62.5855 XXXZ 4.7405 + XXYZ 1.2230 XYYZ 1.4939 YYYZ 1.1915 + XXZZ -34.4464 XYZZ 2.1185 YYZZ -14.8730 + XZZZ 1.4340 YZZZ 0.7743 ZZZZ -38.3955 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014027 -0.0004931 0.0001476 -0.0010907 0.0000188 0.0000204 + 2 0.0018604 -0.0008361 0.0004121 -0.0014342 0.0000794 0.0000837 + 3 -0.0040285 -0.0040474 0.0036150 0.0044151 -0.0000442 0.0000247 + 7 8 9 10 + 1 0.0001193 -0.0001656 0.0000671 -0.0000264 + 2 -0.0000045 -0.0001041 -0.0000529 -0.0000038 + 3 -0.0000002 0.0000555 0.0000022 0.0000077 + Max gradient component = 4.415E-03 + RMS gradient = 1.582E-03 + Gradient time: CPU 6.11 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2394865029 -0.2653151028 -0.0341619277 + 2 C -0.0451472392 0.5691923997 -0.0699785638 + 3 N -1.2935520686 -0.1739764112 0.0824308702 + 4 H 2.0789449270 0.3034034759 0.3656062736 + 5 H 1.5059074153 -0.6600614897 -1.0136542457 + 6 H 1.1033220694 -1.1143663839 0.6380748333 + 7 H -0.0983194344 1.1375438771 -0.9979633157 + 8 H -0.0178908028 1.3046855245 0.7351639898 + 9 H -1.3883175212 -0.8600460019 -0.6569801523 + 10 H -1.2804369953 -0.6926623547 0.9518199788 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150325183 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003954 0.015410 0.072089 0.074943 0.082308 0.086718 + 0.114658 0.157068 0.159942 0.160053 0.160219 0.175501 + 0.209916 0.242143 0.298025 0.347013 0.347854 0.348030 + 0.349241 0.356935 0.373472 0.454768 0.458366 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000169 + Step Taken. Stepsize is 0.017606 + + Maximum Tolerance Cnvgd? + Gradient 0.000224 0.000300 YES + Displacement 0.011116 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395363008 -0.2652286653 -0.0335530164 + 2 C -0.0451341553 0.5692107281 -0.0698741681 + 3 N -1.2935435173 -0.1738026352 0.0837441474 + 4 H 2.0790693322 0.3039960934 0.3653346651 + 5 H 1.5057656946 -0.6612759141 -1.0125326747 + 6 H 1.1036205526 -1.1133987281 0.6398670081 + 7 H -0.0990667096 1.1362180421 -0.9986052833 + 8 H -0.0172342746 1.3057571893 0.7343164249 + 9 H -1.3915079885 -0.8561135119 -0.6587216502 + 10 H -1.2775083818 -0.6969650654 0.9503822878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8534493566 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532314 + N ( 3) 2.537442 1.460888 + H ( 4) 1.089928 2.184488 3.417909 + H ( 5) 1.089097 2.192714 3.045585 1.777342 + H ( 6) 1.091494 2.157439 2.634105 1.742377 1.759705 + H ( 7) 2.165003 1.089471 2.077116 2.701333 2.409702 3.031802 + H ( 8) 2.153391 1.090872 2.059443 2.352480 3.039775 2.667874 + H ( 9) 2.768099 2.047196 1.013114 3.799928 2.925293 2.824570 + H ( 10) 2.736794 2.040311 1.012432 3.551171 3.406013 2.437132 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743117 + H ( 9) 2.399023 2.915968 + H ( 10) 2.923669 2.376104 1.620969 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.14E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765016750 3.48E-02 + 2 -134.9336712309 1.34E-02 + 3 -135.0986300614 3.98E-03 + 4 -135.1207214289 2.86E-03 + 5 -135.1500092417 2.88E-04 + 6 -135.1503110331 5.86E-05 + 7 -135.1503259491 8.51E-06 + 8 -135.1503262923 3.05E-06 + 9 -135.1503263280 8.94E-07 + 10 -135.1503263320 1.09E-07 + 11 -135.1503263321 2.65E-08 + 12 -135.1503263320 5.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 26.19 s + SCF energy in the final basis set = -135.1503263320 + Total energy in the final basis set = -135.1503263320 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.885 + 0.903 0.921 0.984 1.009 1.016 1.040 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.676 3.720 + 3.728 3.783 3.792 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.103 4.118 + 4.154 4.166 4.205 4.241 4.283 4.307 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.080 6.130 6.729 11.858 12.762 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.770 0.782 0.842 0.885 + 0.903 0.921 0.984 1.009 1.016 1.040 1.093 1.097 + 1.117 1.149 1.178 1.217 1.240 1.247 1.253 1.275 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.626 1.689 1.740 1.832 1.858 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.313 + 3.337 3.348 3.356 3.395 3.424 3.438 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.676 3.720 + 3.728 3.783 3.792 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.103 4.118 + 4.154 4.166 4.205 4.241 4.283 4.307 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.849 4.900 4.908 4.921 4.955 5.037 5.088 5.125 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.080 6.130 6.729 11.858 12.762 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325808 0.000000 + 2 C -0.117834 0.000000 + 3 N -0.421251 0.000000 + 4 H 0.099579 0.000000 + 5 H 0.107545 0.000000 + 6 H 0.093677 0.000000 + 7 H 0.111990 0.000000 + 8 H 0.112009 0.000000 + 9 H 0.169579 0.000000 + 10 H 0.170514 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9680 Y -0.8322 Z 0.0254 + Tot 1.2767 + Quadrupole Moments (Debye-Ang) + XX -24.3545 XY 2.2158 YY -20.1704 + XZ 0.1338 YZ -0.0222 ZZ -19.1821 + Octopole Moments (Debye-Ang^2) + XXX 4.0656 XXY -3.1454 XYY -2.3038 + YYY -1.2255 XXZ -0.0294 XYZ 0.3532 + YYZ 0.2987 XZZ -2.6546 YZZ -1.2669 + ZZZ 0.2458 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2474 XXXY 9.8288 XXYY -39.0628 + XYYY 4.0367 YYYY -62.5870 XXXZ 4.8228 + XXYZ 1.2278 XYYZ 1.4796 YYYZ 1.1915 + XXZZ -34.4595 XYZZ 2.1207 YYZZ -14.8666 + XZZZ 1.4542 YZZZ 0.7817 ZZZZ -38.4064 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014039 -0.0004719 0.0001219 -0.0010884 0.0000207 0.0000238 + 2 0.0018572 -0.0008146 0.0004275 -0.0014297 0.0000824 0.0000832 + 3 -0.0040372 -0.0040515 0.0036450 0.0044184 -0.0000259 0.0000366 + 7 8 9 10 + 1 0.0000886 -0.0001460 0.0000501 -0.0000027 + 2 -0.0000371 -0.0000968 -0.0000344 -0.0000377 + 3 -0.0000066 0.0000532 -0.0000156 -0.0000165 + Max gradient component = 4.418E-03 + RMS gradient = 1.584E-03 + Gradient time: CPU 6.06 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395363008 -0.2652286653 -0.0335530164 + 2 C -0.0451341553 0.5692107281 -0.0698741681 + 3 N -1.2935435173 -0.1738026352 0.0837441474 + 4 H 2.0790693322 0.3039960934 0.3653346651 + 5 H 1.5057656946 -0.6612759141 -1.0125326747 + 6 H 1.1036205526 -1.1133987281 0.6398670081 + 7 H -0.0990667096 1.1362180421 -0.9986052833 + 8 H -0.0172342746 1.3057571893 0.7343164249 + 9 H -1.3915079885 -0.8561135119 -0.6587216502 + 10 H -1.2775083818 -0.6969650654 0.9503822878 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150326332 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003368 0.015528 0.072106 0.074793 0.082062 0.084617 + 0.114672 0.153155 0.159956 0.160065 0.160253 0.162875 + 0.194836 0.226502 0.297912 0.346640 0.347553 0.347932 + 0.348578 0.352158 0.374081 0.454763 0.457590 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.009351 + + Maximum Tolerance Cnvgd? + Gradient 0.000159 0.000300 YES + Displacement 0.005765 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8531702340 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532290 + N ( 3) 2.537515 1.460827 + H ( 4) 1.089904 2.184562 3.418003 + H ( 5) 1.089080 2.192911 3.045776 1.777274 + H ( 6) 1.091548 2.157379 2.634104 1.742501 1.759398 + H ( 7) 2.165313 1.089492 2.076609 2.701892 2.410388 3.031936 + H ( 8) 2.153061 1.090918 2.060057 2.351969 3.039595 2.667929 + H ( 9) 2.769753 2.047120 1.013112 3.801375 2.926778 2.827199 + H ( 10) 2.735715 2.040450 1.012415 3.550762 3.404256 2.435425 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742905 + H ( 9) 2.397075 2.916366 + H ( 10) 2.923446 2.378446 1.620983 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.14E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765532420 3.48E-02 + 2 -134.9336695348 1.34E-02 + 3 -135.0986265276 3.98E-03 + 4 -135.1207211553 2.86E-03 + 5 -135.1500098775 2.88E-04 + 6 -135.1503114818 5.87E-05 + 7 -135.1503264023 8.50E-06 + 8 -135.1503267455 3.05E-06 + 9 -135.1503267811 8.94E-07 + 10 -135.1503267852 1.09E-07 + 11 -135.1503267852 2.64E-08 + 12 -135.1503267851 5.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.16 s + SCF energy in the final basis set = -135.1503267851 + Total energy in the final basis set = -135.1503267851 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325734 0.000000 + 2 C -0.117859 0.000000 + 3 N -0.421230 0.000000 + 4 H 0.099596 0.000000 + 5 H 0.107514 0.000000 + 6 H 0.093615 0.000000 + 7 H 0.112016 0.000000 + 8 H 0.111993 0.000000 + 9 H 0.169637 0.000000 + 10 H 0.170454 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9670 Y -0.8327 Z 0.0206 + Tot 1.2763 + Quadrupole Moments (Debye-Ang) + XX -24.3504 XY 2.2171 YY -20.1703 + XZ 0.1469 YZ -0.0260 ZZ -19.1845 + Octopole Moments (Debye-Ang^2) + XXX 4.0564 XXY -3.1491 XYY -2.3024 + YYY -1.2241 XXZ -0.0611 XYZ 0.3577 + YYZ 0.2988 XZZ -2.6557 YZZ -1.2706 + ZZZ 0.2218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2377 XXXY 9.8335 XXYY -39.0621 + XYYY 4.0318 YYYY -62.5838 XXXZ 4.8609 + XXYZ 1.2307 XYYZ 1.4720 YYYZ 1.1917 + XXZZ -34.4669 XYZZ 2.1220 YYZZ -14.8636 + XZZZ 1.4627 YZZZ 0.7856 ZZZZ -38.4116 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014161 -0.0004967 0.0001347 -0.0010840 0.0000279 0.0000138 + 2 0.0019571 -0.0009013 0.0004315 -0.0014328 0.0000562 0.0000411 + 3 -0.0040094 -0.0039973 0.0036079 0.0044006 0.0000058 0.0000254 + 7 8 9 10 + 1 0.0000240 -0.0000703 0.0000326 0.0000020 + 2 -0.0000271 -0.0000507 -0.0000272 -0.0000467 + 3 -0.0000024 0.0000307 -0.0000306 -0.0000308 + Max gradient component = 4.401E-03 + RMS gradient = 1.579E-03 + Gradient time: CPU 5.91 s wall 6.71 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150326785 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003747 0.015408 0.064699 0.073684 0.075454 0.082696 + 0.114661 0.143020 0.158776 0.160004 0.160089 0.160325 + 0.190278 0.224393 0.297923 0.344515 0.347173 0.347918 + 0.348314 0.351710 0.374108 0.454775 0.457354 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001492 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.000810 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532290 + N ( 3) 2.537515 1.460827 + H ( 4) 1.089904 2.184562 3.418003 + H ( 5) 1.089080 2.192911 3.045776 1.777274 + H ( 6) 1.091548 2.157379 2.634104 1.742501 1.759398 + H ( 7) 2.165313 1.089492 2.076609 2.701892 2.410388 3.031936 + H ( 8) 2.153061 1.090918 2.060057 2.351969 3.039595 2.667929 + H ( 9) 2.769753 2.047120 1.013112 3.801375 2.926778 2.827199 + H ( 10) 2.735715 2.040450 1.012415 3.550762 3.404256 2.435425 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742905 + H ( 9) 2.397075 2.916366 + H ( 10) 2.923446 2.378446 1.620983 + + Final energy is -135.150326785095 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089492 +H 1 1.090918 2 106.135656 +N 1 1.460827 2 108.145010 3 -114.262863 0 +H 4 1.012415 1 109.850896 2 179.096582 0 +H 4 1.013112 1 110.369607 2 -63.992890 0 +C 1 1.532290 2 110.214293 3 118.082976 0 +H 7 1.089080 1 112.455752 2 36.576017 0 +H 7 1.089904 1 111.728034 2 -86.772785 0 +H 7 1.091548 1 109.468443 2 156.090488 0 +$end + +PES scan, value: -150.0000 energy: -135.1503267851 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532290 + N ( 3) 2.537515 1.460827 + H ( 4) 1.089904 2.184562 3.418003 + H ( 5) 1.089080 2.192911 3.045776 1.777274 + H ( 6) 1.091548 2.157379 2.634104 1.742501 1.759398 + H ( 7) 2.165313 1.089492 2.076609 2.701892 2.410388 3.031936 + H ( 8) 2.153061 1.090918 2.060057 2.351969 3.039595 2.667929 + H ( 9) 2.769753 2.047120 1.013112 3.801375 2.926778 2.827199 + H ( 10) 2.735715 2.040450 1.012415 3.550762 3.404256 2.435425 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742905 + H ( 9) 2.397075 2.916366 + H ( 10) 2.923446 2.378446 1.620983 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0765532396 3.48E-02 + 2 -134.9336695324 1.34E-02 + 3 -135.0986265252 3.98E-03 + 4 -135.1207211529 2.86E-03 + 5 -135.1500098751 2.88E-04 + 6 -135.1503114794 5.87E-05 + 7 -135.1503263998 8.50E-06 + 8 -135.1503267430 3.05E-06 + 9 -135.1503267787 8.94E-07 + 10 -135.1503267827 1.09E-07 + 11 -135.1503267828 2.64E-08 + 12 -135.1503267827 5.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 24.93 s + SCF energy in the final basis set = -135.1503267827 + Total energy in the final basis set = -135.1503267827 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.474 -0.419 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.163 0.183 0.222 + 0.259 0.295 0.315 0.338 0.366 0.377 0.419 0.451 + 0.468 0.485 0.506 0.514 0.524 0.532 0.544 0.586 + 0.600 0.611 0.621 0.657 0.771 0.782 0.842 0.885 + 0.903 0.920 0.984 1.009 1.016 1.040 1.092 1.097 + 1.117 1.149 1.177 1.217 1.240 1.247 1.253 1.274 + 1.306 1.331 1.337 1.376 1.394 1.422 1.463 1.496 + 1.562 1.570 1.598 1.627 1.689 1.740 1.832 1.859 + 2.218 2.245 2.315 2.362 2.401 2.452 2.495 2.545 + 2.600 2.648 2.673 2.684 2.797 2.828 2.847 2.861 + 2.874 2.925 2.955 2.978 3.005 3.015 3.027 3.064 + 3.092 3.126 3.149 3.201 3.225 3.260 3.284 3.314 + 3.337 3.348 3.356 3.395 3.424 3.439 3.475 3.495 + 3.499 3.534 3.564 3.588 3.649 3.656 3.675 3.719 + 3.728 3.784 3.791 3.826 3.853 3.889 3.902 3.935 + 3.938 3.971 4.000 4.043 4.070 4.081 4.104 4.117 + 4.154 4.166 4.205 4.240 4.283 4.306 4.326 4.347 + 4.396 4.453 4.469 4.668 4.699 4.725 4.781 4.821 + 4.850 4.899 4.908 4.921 4.955 5.037 5.088 5.124 + 5.134 5.223 5.278 5.296 5.324 5.368 5.393 5.419 + 5.514 5.553 5.676 5.750 5.754 5.796 5.823 5.883 + 6.045 6.081 6.130 6.729 11.856 12.763 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325734 0.000000 + 2 C -0.117859 0.000000 + 3 N -0.421230 0.000000 + 4 H 0.099596 0.000000 + 5 H 0.107514 0.000000 + 6 H 0.093615 0.000000 + 7 H 0.112016 0.000000 + 8 H 0.111993 0.000000 + 9 H 0.169637 0.000000 + 10 H 0.170454 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9670 Y -0.8327 Z 0.0206 + Tot 1.2763 + Quadrupole Moments (Debye-Ang) + XX -24.3504 XY 2.2171 YY -20.1703 + XZ 0.1469 YZ -0.0260 ZZ -19.1845 + Octopole Moments (Debye-Ang^2) + XXX 4.0564 XXY -3.1491 XYY -2.3024 + YYY -1.2241 XXZ -0.0611 XYZ 0.3577 + YYZ 0.2988 XZZ -2.6557 YZZ -1.2706 + ZZZ 0.2218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2377 XXXY 9.8335 XXYY -39.0621 + XYYY 4.0318 YYYY -62.5838 XXXZ 4.8609 + XXYZ 1.2307 XYYZ 1.4720 YYYZ 1.1917 + XXZZ -34.4669 XYZZ 2.1220 YYZZ -14.8636 + XZZZ 1.4627 YZZZ 0.7856 ZZZZ -38.4116 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014161 -0.0004967 0.0001347 -0.0010840 0.0000279 0.0000138 + 2 0.0019571 -0.0009013 0.0004315 -0.0014328 0.0000562 0.0000411 + 3 -0.0040094 -0.0039973 0.0036079 0.0044006 0.0000058 0.0000254 + 7 8 9 10 + 1 0.0000240 -0.0000703 0.0000326 0.0000020 + 2 -0.0000271 -0.0000507 -0.0000272 -0.0000467 + 3 -0.0000024 0.0000307 -0.0000306 -0.0000308 + Max gradient component = 4.401E-03 + RMS gradient = 1.579E-03 + Gradient time: CPU 6.07 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2396377642 -0.2650640371 -0.0331715344 + 2 C -0.0451694230 0.5691098673 -0.0697474943 + 3 N -1.2935079102 -0.1737908151 0.0844164426 + 4 H 2.0792108016 0.3043714388 0.3652641450 + 5 H 1.5059218457 -0.6619781868 -1.0117659374 + 6 H 1.1037799500 -1.1130329960 0.6406001430 + 7 H -0.0999385385 1.1355248047 -0.9988155291 + 8 H -0.0164269740 1.3065374579 0.7336681070 + 9 H -1.3932512964 -0.8540274433 -0.6597103756 + 10 H -1.2762593661 -0.6992525575 0.9496197737 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150326783 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -150.000 -140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053864 0.071731 0.075057 0.081236 + 0.083159 0.115009 0.136414 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220186 0.292129 0.346344 0.347068 + 0.348237 0.348714 0.349192 0.368609 0.454554 0.455705 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01728085 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01288981 + Step Taken. Stepsize is 0.171902 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171900 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.298113 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2431823250 -0.2563777666 -0.0640097847 + 2 C -0.0471603666 0.5688061480 -0.1084318624 + 3 N -1.2865950902 -0.1736304517 0.1071086848 + 4 H 2.0453316023 0.2755673077 0.4473177846 + 5 H 1.5547151497 -0.6528673713 -1.0293265799 + 6 H 1.0680762368 -1.1053140342 0.5994444591 + 7 H -0.0899406069 1.1597300174 -1.0227657666 + 8 H -0.0351820702 1.2836511793 0.7155802869 + 9 H -1.4154559956 -0.8643692628 -0.6227289712 + 10 H -1.2329743312 -0.6867982331 0.9781694898 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8967481218 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532281 + N ( 3) 2.536908 1.460777 + H ( 4) 1.089892 2.184804 3.379239 + H ( 5) 1.089079 2.215071 3.097450 1.811953 + H ( 6) 1.091571 2.132491 2.579710 1.698530 1.759097 + H ( 7) 2.168361 1.089508 2.118124 2.739028 2.447539 3.017117 + H ( 8) 2.147944 1.090937 2.014930 2.327388 3.053290 2.633974 + H ( 9) 2.783914 2.047126 1.013108 3.797566 3.005324 2.778434 + H ( 10) 2.720800 2.040441 1.012405 3.457635 3.435463 2.369266 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743617 + H ( 9) 2.452345 2.882745 + H ( 10) 2.952954 2.320847 1.621020 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2595 shell pairs + There are 17837 function pairs ( 22335 Cartesian) + Smallest overlap matrix eigenvalue = 7.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0790169649 3.48E-02 + 2 -134.9309804720 1.34E-02 + 3 -135.0957540288 3.97E-03 + 4 -135.1177882576 2.86E-03 + 5 -135.1470410252 2.87E-04 + 6 -135.1473396223 5.89E-05 + 7 -135.1473546949 8.57E-06 + 8 -135.1473550451 3.09E-06 + 9 -135.1473550819 8.99E-07 + 10 -135.1473550860 1.15E-07 + 11 -135.1473550861 2.96E-08 + 12 -135.1473550860 7.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.51 s + SCF energy in the final basis set = -135.1473550860 + Total energy in the final basis set = -135.1473550860 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.502 + -0.485 -0.473 -0.414 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.297 0.312 0.332 0.367 0.379 0.424 0.451 + 0.469 0.485 0.506 0.513 0.525 0.530 0.547 0.586 + 0.602 0.611 0.614 0.655 0.768 0.776 0.848 0.889 + 0.910 0.931 0.984 1.007 1.016 1.036 1.088 1.094 + 1.117 1.151 1.174 1.222 1.225 1.243 1.248 1.284 + 1.302 1.333 1.344 1.381 1.396 1.419 1.475 1.488 + 1.559 1.572 1.599 1.628 1.692 1.736 1.834 1.851 + 2.216 2.242 2.313 2.359 2.415 2.456 2.500 2.549 + 2.598 2.643 2.673 2.697 2.797 2.823 2.843 2.867 + 2.872 2.925 2.957 2.980 3.004 3.017 3.025 3.061 + 3.100 3.123 3.144 3.205 3.220 3.256 3.285 3.298 + 3.350 3.363 3.372 3.380 3.426 3.439 3.480 3.485 + 3.502 3.530 3.561 3.579 3.639 3.667 3.671 3.721 + 3.731 3.775 3.783 3.822 3.842 3.883 3.907 3.933 + 3.948 3.980 3.988 4.042 4.076 4.084 4.100 4.121 + 4.161 4.174 4.211 4.233 4.284 4.309 4.335 4.353 + 4.399 4.460 4.471 4.641 4.687 4.715 4.786 4.824 + 4.835 4.899 4.916 4.928 4.979 5.028 5.092 5.121 + 5.130 5.250 5.266 5.299 5.338 5.374 5.404 5.436 + 5.513 5.558 5.679 5.732 5.762 5.779 5.850 5.884 + 6.036 6.085 6.139 6.732 11.819 12.808 13.367 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.502 + -0.485 -0.473 -0.414 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.297 0.312 0.332 0.367 0.379 0.424 0.451 + 0.469 0.485 0.506 0.513 0.525 0.530 0.547 0.586 + 0.602 0.611 0.614 0.655 0.768 0.776 0.848 0.889 + 0.910 0.931 0.984 1.007 1.016 1.036 1.088 1.094 + 1.117 1.151 1.174 1.222 1.225 1.243 1.248 1.284 + 1.302 1.333 1.344 1.381 1.396 1.419 1.475 1.488 + 1.559 1.572 1.599 1.628 1.692 1.736 1.834 1.851 + 2.216 2.242 2.313 2.359 2.415 2.456 2.500 2.549 + 2.598 2.643 2.673 2.697 2.797 2.823 2.843 2.867 + 2.872 2.925 2.957 2.980 3.004 3.017 3.025 3.061 + 3.100 3.123 3.144 3.205 3.220 3.256 3.285 3.298 + 3.350 3.363 3.372 3.380 3.426 3.439 3.480 3.485 + 3.502 3.530 3.561 3.579 3.639 3.667 3.671 3.721 + 3.731 3.775 3.783 3.822 3.842 3.883 3.907 3.933 + 3.948 3.980 3.988 4.042 4.076 4.084 4.100 4.121 + 4.161 4.174 4.211 4.233 4.284 4.309 4.335 4.353 + 4.399 4.460 4.471 4.641 4.687 4.715 4.786 4.824 + 4.835 4.899 4.916 4.928 4.979 5.028 5.092 5.121 + 5.130 5.250 5.266 5.299 5.338 5.374 5.404 5.436 + 5.513 5.558 5.679 5.732 5.762 5.779 5.850 5.884 + 6.036 6.085 6.139 6.732 11.819 12.808 13.367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330459 0.000000 + 2 C -0.114305 0.000000 + 3 N -0.421217 0.000000 + 4 H 0.101654 0.000000 + 5 H 0.110520 0.000000 + 6 H 0.090816 0.000000 + 7 H 0.112436 0.000000 + 8 H 0.110956 0.000000 + 9 H 0.167789 0.000000 + 10 H 0.171810 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9644 Y -0.8423 Z 0.0298 + Tot 1.2808 + Quadrupole Moments (Debye-Ang) + XX -24.4217 XY 2.1348 YY -20.2363 + XZ 0.2535 YZ -0.0628 ZZ -19.0773 + Octopole Moments (Debye-Ang^2) + XXX 3.6667 XXY -3.3558 XYY -2.4330 + YYY -1.3119 XXZ 0.0397 XYZ 0.4581 + YYZ 0.3265 XZZ -2.4118 YZZ -1.2535 + ZZZ 0.9753 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.1315 XXXY 9.2523 XXYY -39.0237 + XYYY 4.0859 YYYY -62.4496 XXXZ 6.8669 + XXYZ 1.5905 XYYZ 1.6900 YYYZ 1.4514 + XXZZ -34.1466 XYZZ 2.0916 YYZZ -14.9009 + XZZZ 2.4709 YZZZ 1.1137 ZZZZ -38.9275 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039549 -0.0020862 0.0020840 -0.0036004 -0.0014633 0.0009269 + 2 0.0063120 -0.0034495 0.0016422 -0.0044757 -0.0028461 0.0033157 + 3 -0.0123583 -0.0134909 0.0122960 0.0100695 -0.0006964 0.0021423 + 7 8 9 10 + 1 0.0046621 -0.0045443 0.0007721 -0.0007058 + 2 0.0025458 -0.0029762 0.0006069 -0.0006752 + 3 0.0004965 0.0018550 -0.0003514 0.0000377 + Max gradient component = 1.349E-02 + RMS gradient = 5.131E-03 + Gradient time: CPU 5.95 s wall 6.66 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2431823250 -0.2563777666 -0.0640097847 + 2 C -0.0471603666 0.5688061480 -0.1084318624 + 3 N -1.2865950902 -0.1736304517 0.1071086848 + 4 H 2.0453316023 0.2755673077 0.4473177846 + 5 H 1.5547151497 -0.6528673713 -1.0293265799 + 6 H 1.0680762368 -1.1053140342 0.5994444591 + 7 H -0.0899406069 1.1597300174 -1.0227657666 + 8 H -0.0351820702 1.2836511793 0.7155802869 + 9 H -1.4154559956 -0.8643692628 -0.6227289712 + 10 H -1.2329743312 -0.6867982331 0.9781694898 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147355086 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.151 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954818 0.045013 0.063134 0.071731 0.075376 0.081416 + 0.083376 0.115009 0.149582 0.160000 0.165955 0.221605 + 0.292955 0.346770 0.347279 0.348241 0.348826 0.350219 + 0.368947 0.454581 0.455750 1.050822 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006555 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080213 + Step Taken. Stepsize is 0.089080 + + Maximum Tolerance Cnvgd? + Gradient 0.009213 0.000300 NO + Displacement 0.064461 0.001200 NO + Energy change 0.002972 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081412 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2462831548 -0.2565252107 -0.0587456230 + 2 C -0.0475064820 0.5666060703 -0.1066207502 + 3 N -1.2910085960 -0.1721858058 0.1039941104 + 4 H 2.0464212410 0.2741487302 0.4572907278 + 5 H 1.5655301004 -0.6377912865 -1.0261077421 + 6 H 1.0726057163 -1.1190627886 0.5900505369 + 7 H -0.1083252984 1.1488308687 -1.0244606114 + 8 H -0.0179074074 1.2914944540 0.7090433986 + 9 H -1.4255678161 -0.8666418695 -0.6215919703 + 10 H -1.2365277595 -0.6804756294 0.9775056639 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8119857917 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.534187 + N ( 3) 2.543904 1.461667 + H ( 4) 1.090013 2.188164 3.385627 + H ( 5) 1.087691 2.213124 3.107046 1.806478 + H ( 6) 1.093193 2.140440 2.592200 1.704987 1.756862 + H ( 7) 2.177750 1.088630 2.101722 2.757461 2.448227 3.024002 + H ( 8) 2.141038 1.091626 2.032051 2.315129 3.039764 2.648427 + H ( 9) 2.797825 2.053886 1.013336 3.810525 3.026991 2.787950 + H ( 10) 2.723582 2.035759 1.012101 3.458278 3.444970 2.382137 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741713 + H ( 9) 2.441221 2.899940 + H ( 10) 2.937188 2.333618 1.620959 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17833 function pairs ( 22331 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0744866170 3.47E-02 + 2 -134.9313105125 1.34E-02 + 3 -135.0963649908 3.97E-03 + 4 -135.1183809195 2.86E-03 + 5 -135.1475824946 2.88E-04 + 6 -135.1478837607 5.87E-05 + 7 -135.1478987412 8.58E-06 + 8 -135.1478990913 3.11E-06 + 9 -135.1478991287 8.95E-07 + 10 -135.1478991328 1.15E-07 + 11 -135.1478991329 2.98E-08 + 12 -135.1478991328 7.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.43 s + SCF energy in the final basis set = -135.1478991328 + Total energy in the final basis set = -135.1478991328 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.484 -0.473 -0.415 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.298 0.314 0.331 0.366 0.380 0.422 0.451 + 0.468 0.484 0.506 0.513 0.524 0.530 0.545 0.586 + 0.601 0.609 0.615 0.655 0.771 0.778 0.850 0.887 + 0.911 0.930 0.983 1.009 1.014 1.035 1.089 1.094 + 1.116 1.149 1.171 1.221 1.224 1.246 1.253 1.283 + 1.302 1.334 1.340 1.380 1.391 1.419 1.472 1.490 + 1.560 1.571 1.598 1.626 1.691 1.736 1.836 1.849 + 2.215 2.241 2.310 2.359 2.410 2.458 2.500 2.548 + 2.597 2.644 2.671 2.690 2.797 2.824 2.844 2.867 + 2.872 2.927 2.956 2.979 3.003 3.019 3.023 3.057 + 3.097 3.121 3.145 3.204 3.221 3.255 3.290 3.302 + 3.348 3.360 3.367 3.382 3.427 3.439 3.480 3.485 + 3.504 3.530 3.560 3.578 3.637 3.664 3.669 3.719 + 3.729 3.774 3.785 3.825 3.843 3.882 3.905 3.931 + 3.947 3.977 3.990 4.041 4.075 4.090 4.099 4.122 + 4.156 4.170 4.209 4.231 4.287 4.310 4.333 4.351 + 4.398 4.456 4.469 4.644 4.692 4.714 4.788 4.822 + 4.835 4.898 4.916 4.928 4.966 5.033 5.081 5.122 + 5.131 5.243 5.276 5.294 5.335 5.375 5.402 5.424 + 5.514 5.556 5.678 5.735 5.758 5.785 5.844 5.882 + 6.039 6.083 6.134 6.731 11.786 12.791 13.365 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.484 -0.473 -0.415 -0.400 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.118 0.139 0.160 0.187 0.226 + 0.258 0.298 0.314 0.331 0.366 0.380 0.422 0.451 + 0.468 0.484 0.506 0.513 0.524 0.530 0.545 0.586 + 0.601 0.609 0.615 0.655 0.771 0.778 0.850 0.887 + 0.911 0.930 0.983 1.009 1.014 1.035 1.089 1.094 + 1.116 1.149 1.171 1.221 1.224 1.246 1.253 1.283 + 1.302 1.334 1.340 1.380 1.391 1.419 1.472 1.490 + 1.560 1.571 1.598 1.626 1.691 1.736 1.836 1.849 + 2.215 2.241 2.310 2.359 2.410 2.458 2.500 2.548 + 2.597 2.644 2.671 2.690 2.797 2.824 2.844 2.867 + 2.872 2.927 2.956 2.979 3.003 3.019 3.023 3.057 + 3.097 3.121 3.145 3.204 3.221 3.255 3.290 3.302 + 3.348 3.360 3.367 3.382 3.427 3.439 3.480 3.485 + 3.504 3.530 3.560 3.578 3.637 3.664 3.669 3.719 + 3.729 3.774 3.785 3.825 3.843 3.882 3.905 3.931 + 3.947 3.977 3.990 4.041 4.075 4.090 4.099 4.122 + 4.156 4.170 4.209 4.231 4.287 4.310 4.333 4.351 + 4.398 4.456 4.469 4.644 4.692 4.714 4.788 4.822 + 4.835 4.898 4.916 4.928 4.966 5.033 5.081 5.122 + 5.131 5.243 5.276 5.294 5.335 5.375 5.402 5.424 + 5.514 5.556 5.678 5.735 5.758 5.785 5.844 5.882 + 6.039 6.083 6.134 6.731 11.786 12.791 13.365 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330181 0.000000 + 2 C -0.114646 0.000000 + 3 N -0.421538 0.000000 + 4 H 0.101498 0.000000 + 5 H 0.110673 0.000000 + 6 H 0.090840 0.000000 + 7 H 0.112937 0.000000 + 8 H 0.110613 0.000000 + 9 H 0.169001 0.000000 + 10 H 0.170804 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9604 Y -0.8461 Z 0.0287 + Tot 1.2803 + Quadrupole Moments (Debye-Ang) + XX -24.3819 XY 2.1585 YY -20.2292 + XZ 0.2901 YZ -0.0493 ZZ -19.1046 + Octopole Moments (Debye-Ang^2) + XXX 3.6796 XXY -3.3994 XYY -2.4172 + YYY -1.3198 XXZ -0.0191 XYZ 0.4531 + YYZ 0.3317 XZZ -2.4239 YZZ -1.2270 + ZZZ 0.8964 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.9514 XXXY 9.4328 XXYY -39.1486 + XYYY 4.1301 YYYY -62.2726 XXXZ 6.6417 + XXYZ 1.6186 XYYZ 1.7388 YYYZ 1.4936 + XXZZ -34.2628 XYZZ 2.1146 YYZZ -14.9254 + XZZZ 2.2662 YZZZ 1.1156 ZZZZ -38.8440 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0046618 -0.0016499 0.0005419 -0.0029515 -0.0017387 0.0010198 + 2 0.0068143 -0.0031958 0.0011215 -0.0042984 -0.0022304 0.0019486 + 3 -0.0110520 -0.0116002 0.0085195 0.0093014 0.0002222 0.0022938 + 7 8 9 10 + 1 0.0020356 -0.0018604 -0.0002631 0.0002047 + 2 0.0019133 -0.0019604 -0.0001110 -0.0000018 + 3 0.0010120 0.0017375 -0.0001821 -0.0002522 + Max gradient component = 1.160E-02 + RMS gradient = 4.333E-03 + Gradient time: CPU 5.90 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2462831548 -0.2565252107 -0.0587456230 + 2 C -0.0475064820 0.5666060703 -0.1066207502 + 3 N -1.2910085960 -0.1721858058 0.1039941104 + 4 H 2.0464212410 0.2741487302 0.4572907278 + 5 H 1.5655301004 -0.6377912865 -1.0261077421 + 6 H 1.0726057163 -1.1190627886 0.5900505369 + 7 H -0.1083252984 1.1488308687 -1.0244606114 + 8 H -0.0179074074 1.2914944540 0.7090433986 + 9 H -1.4255678161 -0.8666418695 -0.6215919703 + 10 H -1.2365277595 -0.6804756294 0.9775056639 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147899133 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940815 0.022860 0.045034 0.071731 0.074652 0.081361 + 0.083120 0.115004 0.145416 0.159795 0.160000 0.198560 + 0.228582 0.294469 0.346680 0.347359 0.348263 0.348854 + 0.354932 0.374830 0.454955 0.457479 1.071939 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00103290 + Step Taken. Stepsize is 0.206671 + + Maximum Tolerance Cnvgd? + Gradient 0.003720 0.000300 NO + Displacement 0.149781 0.001200 NO + Energy change -0.000544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.171279 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473575732 -0.2604646504 -0.0483216635 + 2 C -0.0476679634 0.5637565286 -0.0979297631 + 3 N -1.2953334475 -0.1687468046 0.1053345734 + 4 H 2.0441426867 0.2699795317 0.4721360213 + 5 H 1.5862638685 -0.5981948312 -1.0245766238 + 6 H 1.0720496255 -1.1549540520 0.5577978157 + 7 H -0.1289681834 1.1195480259 -1.0300486322 + 8 H 0.0021976091 1.3150149858 0.6929457256 + 9 H -1.4184640971 -0.8714515827 -0.6135120239 + 10 H -1.2575808184 -0.6660896183 0.9865323111 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7539860561 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.535869 + N ( 3) 2.548980 1.461009 + H ( 4) 1.089547 2.187910 3.388086 + H ( 5) 1.087195 2.208741 3.124856 1.789840 + H ( 6) 1.094635 2.153535 2.604195 1.727061 1.754510 + H ( 7) 2.182314 1.088283 2.075863 2.775020 2.427487 3.022757 + H ( 8) 2.140569 1.091952 2.056799 2.304430 3.019854 2.695106 + H ( 9) 2.792732 2.050544 1.012766 3.804095 3.045001 2.766767 + H ( 10) 2.740469 2.037761 1.012563 3.470188 3.483765 2.418673 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739000 + H ( 9) 2.408398 2.916461 + H ( 10) 2.920422 2.366011 1.621172 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719960820 3.47E-02 + 2 -134.9319927423 1.34E-02 + 3 -135.0971305041 3.97E-03 + 4 -135.1191135876 2.85E-03 + 5 -135.1482551366 2.88E-04 + 6 -135.1485563864 5.85E-05 + 7 -135.1485712342 8.56E-06 + 8 -135.1485715819 3.12E-06 + 9 -135.1485716195 8.87E-07 + 10 -135.1485716235 1.13E-07 + 11 -135.1485716235 2.87E-08 + 12 -135.1485716234 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 26.07 s + SCF energy in the final basis set = -135.1485716234 + Total energy in the final basis set = -135.1485716234 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.482 -0.474 -0.417 -0.399 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.117 0.139 0.159 0.188 0.227 + 0.258 0.299 0.320 0.331 0.365 0.381 0.420 0.452 + 0.467 0.483 0.507 0.513 0.523 0.531 0.540 0.585 + 0.600 0.608 0.615 0.652 0.778 0.781 0.855 0.886 + 0.913 0.931 0.982 1.011 1.013 1.034 1.093 1.095 + 1.113 1.145 1.164 1.217 1.226 1.246 1.266 1.284 + 1.304 1.335 1.336 1.377 1.381 1.418 1.466 1.497 + 1.558 1.573 1.596 1.625 1.690 1.733 1.831 1.849 + 2.213 2.241 2.303 2.366 2.402 2.465 2.500 2.545 + 2.597 2.643 2.671 2.682 2.800 2.833 2.847 2.855 + 2.877 2.932 2.954 2.979 3.006 3.018 3.027 3.052 + 3.093 3.119 3.148 3.200 3.226 3.252 3.298 3.310 + 3.341 3.354 3.359 3.387 3.430 3.438 3.480 3.483 + 3.505 3.532 3.563 3.575 3.639 3.658 3.666 3.713 + 3.725 3.776 3.786 3.833 3.851 3.884 3.903 3.929 + 3.948 3.973 3.993 4.038 4.072 4.087 4.108 4.126 + 4.142 4.162 4.207 4.235 4.291 4.308 4.329 4.348 + 4.404 4.447 4.466 4.652 4.694 4.714 4.790 4.824 + 4.839 4.899 4.919 4.933 4.949 5.044 5.066 5.115 + 5.134 5.232 5.282 5.298 5.328 5.375 5.399 5.409 + 5.514 5.556 5.676 5.742 5.748 5.799 5.830 5.879 + 6.045 6.082 6.129 6.729 11.725 12.769 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.696 -0.569 -0.502 + -0.482 -0.474 -0.417 -0.399 -0.304 + -- Virtual -- + 0.066 0.107 0.111 0.117 0.139 0.159 0.188 0.227 + 0.258 0.299 0.320 0.331 0.365 0.381 0.420 0.452 + 0.467 0.483 0.507 0.513 0.523 0.531 0.540 0.585 + 0.600 0.608 0.615 0.652 0.778 0.781 0.855 0.886 + 0.913 0.931 0.982 1.011 1.013 1.034 1.093 1.095 + 1.113 1.145 1.164 1.217 1.226 1.246 1.266 1.284 + 1.304 1.335 1.336 1.377 1.381 1.418 1.466 1.497 + 1.558 1.573 1.596 1.625 1.690 1.733 1.831 1.849 + 2.213 2.241 2.303 2.366 2.402 2.465 2.500 2.545 + 2.597 2.643 2.671 2.682 2.800 2.833 2.847 2.855 + 2.877 2.932 2.954 2.979 3.006 3.018 3.027 3.052 + 3.093 3.119 3.148 3.200 3.226 3.252 3.298 3.310 + 3.341 3.354 3.359 3.387 3.430 3.438 3.480 3.483 + 3.505 3.532 3.563 3.575 3.639 3.658 3.666 3.713 + 3.725 3.776 3.786 3.833 3.851 3.884 3.903 3.929 + 3.948 3.973 3.993 4.038 4.072 4.087 4.108 4.126 + 4.142 4.162 4.207 4.235 4.291 4.308 4.329 4.348 + 4.404 4.447 4.466 4.652 4.694 4.714 4.790 4.824 + 4.839 4.899 4.919 4.933 4.949 5.044 5.066 5.115 + 5.134 5.232 5.282 5.298 5.328 5.375 5.399 5.409 + 5.514 5.556 5.676 5.742 5.748 5.799 5.830 5.879 + 6.045 6.082 6.129 6.729 11.725 12.769 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329798 0.000000 + 2 C -0.115085 0.000000 + 3 N -0.421968 0.000000 + 4 H 0.100893 0.000000 + 5 H 0.110050 0.000000 + 6 H 0.092058 0.000000 + 7 H 0.113187 0.000000 + 8 H 0.110491 0.000000 + 9 H 0.170139 0.000000 + 10 H 0.170032 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9571 Y -0.8459 Z 0.0370 + Tot 1.2779 + Quadrupole Moments (Debye-Ang) + XX -24.3449 XY 2.2016 YY -20.1999 + XZ 0.2238 YZ -0.0259 ZZ -19.1511 + Octopole Moments (Debye-Ang^2) + XXX 3.7996 XXY -3.3585 XYY -2.3637 + YYY -1.3306 XXZ -0.0547 XYZ 0.4540 + YYZ 0.3338 XZZ -2.4961 YZZ -1.1636 + ZZZ 0.6260 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6518 XXXY 9.7643 XXYY -39.2949 + XYYY 4.2570 YYYY -62.0062 XXXZ 6.0732 + XXYZ 1.5350 XYYZ 1.8621 YYYZ 1.5801 + XXZZ -34.3094 XYZZ 2.2355 YYZZ -15.0459 + XZZZ 2.0547 YZZZ 1.0577 ZZZZ -38.6628 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0041542 -0.0010777 -0.0003878 -0.0020584 -0.0012109 0.0003937 + 2 0.0063510 -0.0030727 0.0007779 -0.0029434 -0.0013313 -0.0002370 + 3 -0.0073219 -0.0072699 0.0033815 0.0063350 0.0010445 0.0015595 + 7 8 9 10 + 1 -0.0009684 0.0010418 -0.0003075 0.0004210 + 2 0.0007414 -0.0003593 -0.0000564 0.0001298 + 3 0.0012488 0.0008749 0.0001396 0.0000080 + Max gradient component = 7.322E-03 + RMS gradient = 2.899E-03 + Gradient time: CPU 6.02 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473575732 -0.2604646504 -0.0483216635 + 2 C -0.0476679634 0.5637565286 -0.0979297631 + 3 N -1.2953334475 -0.1687468046 0.1053345734 + 4 H 2.0441426867 0.2699795317 0.4721360213 + 5 H 1.5862638685 -0.5981948312 -1.0245766238 + 6 H 1.0720496255 -1.1549540520 0.5577978157 + 7 H -0.1289681834 1.1195480259 -1.0300486322 + 8 H 0.0021976091 1.3150149858 0.6929457256 + 9 H -1.4184640971 -0.8714515827 -0.6135120239 + 10 H -1.2575808184 -0.6660896183 0.9865323111 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148571623 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913789 0.013993 0.045029 0.071734 0.074510 0.081498 + 0.083278 0.115027 0.154847 0.159951 0.160000 0.160670 + 0.203628 0.237340 0.295026 0.346880 0.347618 0.348305 + 0.348877 0.360116 0.377008 0.454959 0.457401 1.117481 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000287 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00033566 + Step Taken. Stepsize is 0.138088 + + Maximum Tolerance Cnvgd? + Gradient 0.002820 0.000300 NO + Displacement 0.094593 0.001200 NO + Energy change -0.000672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.122523 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2457491030 -0.2648013616 -0.0416915903 + 2 C -0.0475780792 0.5637986221 -0.0914573855 + 3 N -1.2963268211 -0.1671572756 0.1085655671 + 4 H 2.0423683286 0.2630678311 0.4811841748 + 5 H 1.5969453458 -0.5663570433 -1.0266655279 + 6 H 1.0689210032 -1.1793637684 0.5312383664 + 7 H -0.1267950598 1.0997808051 -1.0362470447 + 8 H 0.0014180763 1.3318293326 0.6824288306 + 9 H -1.4093630512 -0.8787204430 -0.6032520563 + 10 H -1.2713419924 -0.6536791661 0.9962544063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7377177133 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536799 + N ( 3) 2.548384 1.460712 + H ( 4) 1.089333 2.187746 3.386860 + H ( 5) 1.088324 2.203707 3.133550 1.777627 + H ( 6) 1.093591 2.161697 2.607223 1.740895 1.755463 + H ( 7) 2.176029 1.089119 2.069670 2.776321 2.397371 3.013511 + H ( 8) 2.149870 1.091408 2.064079 2.312624 3.011615 2.732858 + H ( 9) 2.782421 2.048720 1.012810 3.793960 3.052006 2.742143 + H ( 10) 2.750328 2.040335 1.012580 3.476550 3.510969 2.443239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739003 + H ( 9) 2.397276 2.920584 + H ( 10) 2.918162 2.379212 1.621146 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0706870723 3.47E-02 + 2 -134.9322739495 1.34E-02 + 3 -135.0973878161 3.97E-03 + 4 -135.1193405502 2.85E-03 + 5 -135.1484774085 2.87E-04 + 6 -135.1487778614 5.84E-05 + 7 -135.1487926756 8.54E-06 + 8 -135.1487930215 3.10E-06 + 9 -135.1487930586 8.87E-07 + 10 -135.1487930626 1.11E-07 + 11 -135.1487930627 2.75E-08 + 12 -135.1487930625 6.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 26.84 s + SCF energy in the final basis set = -135.1487930625 + Total energy in the final basis set = -135.1487930625 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.158 0.189 0.227 + 0.258 0.299 0.323 0.331 0.365 0.381 0.418 0.452 + 0.467 0.482 0.508 0.512 0.523 0.531 0.537 0.586 + 0.600 0.607 0.615 0.650 0.781 0.785 0.858 0.886 + 0.916 0.933 0.982 1.009 1.014 1.034 1.094 1.096 + 1.110 1.143 1.161 1.211 1.228 1.245 1.273 1.286 + 1.307 1.334 1.336 1.376 1.378 1.416 1.463 1.502 + 1.558 1.572 1.595 1.626 1.689 1.731 1.825 1.850 + 2.211 2.241 2.300 2.372 2.398 2.472 2.500 2.543 + 2.597 2.641 2.671 2.681 2.802 2.835 2.848 2.850 + 2.881 2.936 2.952 2.980 3.008 3.017 3.032 3.048 + 3.092 3.118 3.149 3.198 3.228 3.252 3.303 3.312 + 3.336 3.351 3.358 3.390 3.431 3.438 3.475 3.484 + 3.504 3.536 3.569 3.573 3.641 3.653 3.665 3.707 + 3.727 3.774 3.789 3.839 3.857 3.884 3.901 3.933 + 3.946 3.972 3.993 4.034 4.068 4.085 4.108 4.127 + 4.136 4.158 4.207 4.240 4.291 4.306 4.329 4.347 + 4.409 4.445 4.463 4.648 4.698 4.714 4.791 4.824 + 4.841 4.901 4.924 4.937 4.945 5.044 5.065 5.104 + 5.135 5.226 5.279 5.302 5.328 5.377 5.394 5.409 + 5.514 5.558 5.674 5.741 5.747 5.804 5.821 5.878 + 6.046 6.081 6.129 6.727 11.688 12.756 13.445 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.158 0.189 0.227 + 0.258 0.299 0.323 0.331 0.365 0.381 0.418 0.452 + 0.467 0.482 0.508 0.512 0.523 0.531 0.537 0.586 + 0.600 0.607 0.615 0.650 0.781 0.785 0.858 0.886 + 0.916 0.933 0.982 1.009 1.014 1.034 1.094 1.096 + 1.110 1.143 1.161 1.211 1.228 1.245 1.273 1.286 + 1.307 1.334 1.336 1.376 1.378 1.416 1.463 1.502 + 1.558 1.572 1.595 1.626 1.689 1.731 1.825 1.850 + 2.211 2.241 2.300 2.372 2.398 2.472 2.500 2.543 + 2.597 2.641 2.671 2.681 2.802 2.835 2.848 2.850 + 2.881 2.936 2.952 2.980 3.008 3.017 3.032 3.048 + 3.092 3.118 3.149 3.198 3.228 3.252 3.303 3.312 + 3.336 3.351 3.358 3.390 3.431 3.438 3.475 3.484 + 3.504 3.536 3.569 3.573 3.641 3.653 3.665 3.707 + 3.727 3.774 3.789 3.839 3.857 3.884 3.901 3.933 + 3.946 3.972 3.993 4.034 4.068 4.085 4.108 4.127 + 4.136 4.158 4.207 4.240 4.291 4.306 4.329 4.347 + 4.409 4.445 4.463 4.648 4.698 4.714 4.791 4.824 + 4.841 4.901 4.924 4.937 4.945 5.044 5.065 5.104 + 5.135 5.226 5.279 5.302 5.328 5.377 5.394 5.409 + 5.514 5.558 5.674 5.741 5.747 5.804 5.821 5.878 + 6.046 6.081 6.129 6.727 11.688 12.756 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329671 0.000000 + 2 C -0.114862 0.000000 + 3 N -0.422520 0.000000 + 4 H 0.100504 0.000000 + 5 H 0.108707 0.000000 + 6 H 0.093732 0.000000 + 7 H 0.112456 0.000000 + 8 H 0.111161 0.000000 + 9 H 0.170348 0.000000 + 10 H 0.170145 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9570 Y -0.8404 Z 0.0486 + Tot 1.2745 + Quadrupole Moments (Debye-Ang) + XX -24.3381 XY 2.2268 YY -20.1736 + XZ 0.1324 YZ -0.0142 ZZ -19.1737 + Octopole Moments (Debye-Ang^2) + XXX 3.8932 XXY -3.3044 XYY -2.3429 + YYY -1.3380 XXZ -0.0489 XYZ 0.4194 + YYZ 0.3311 XZZ -2.5339 YZZ -1.1039 + ZZZ 0.4404 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6962 XXXY 9.9581 XXYY -39.3525 + XYYY 4.3393 YYYY -61.8873 XXXZ 5.7870 + XXYZ 1.4489 XYYZ 1.9501 YYYZ 1.6573 + XXZZ -34.2876 XYZZ 2.3331 YYZZ -15.1650 + XZZZ 1.9964 YZZZ 1.0019 ZZZZ -38.5581 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027630 -0.0007530 -0.0001294 -0.0015089 -0.0004475 0.0000653 + 2 0.0044234 -0.0021258 0.0005097 -0.0019319 -0.0007135 -0.0006489 + 3 -0.0042805 -0.0040244 0.0021932 0.0041271 0.0006059 0.0006480 + 7 8 9 10 + 1 -0.0010875 0.0011651 -0.0002491 0.0001820 + 2 0.0002645 0.0002759 -0.0001668 0.0001134 + 3 0.0005237 0.0001785 0.0000805 -0.0000520 + Max gradient component = 4.423E-03 + RMS gradient = 1.826E-03 + Gradient time: CPU 6.08 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2457491030 -0.2648013616 -0.0416915903 + 2 C -0.0475780792 0.5637986221 -0.0914573855 + 3 N -1.2963268211 -0.1671572756 0.1085655671 + 4 H 2.0423683286 0.2630678311 0.4811841748 + 5 H 1.5969453458 -0.5663570433 -1.0266655279 + 6 H 1.0689210032 -1.1793637684 0.5312383664 + 7 H -0.1267950598 1.0997808051 -1.0362470447 + 8 H 0.0014180763 1.3318293326 0.6824288306 + 9 H -1.4093630512 -0.8787204430 -0.6032520563 + 10 H -1.2713419924 -0.6536791661 0.9962544063 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148793063 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.877786 0.011461 0.045030 0.071741 0.074192 0.081385 + 0.083195 0.115030 0.147689 0.159973 0.160000 0.160006 + 0.160359 0.193743 0.226548 0.294558 0.346648 0.347286 + 0.348282 0.348887 0.353575 0.373030 0.454973 0.457261 + 1.164962 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000318 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00009932 + Step Taken. Stepsize is 0.066300 + + Maximum Tolerance Cnvgd? + Gradient 0.002915 0.000300 NO + Displacement 0.040591 0.001200 NO + Energy change -0.000221 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.067916 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2439712390 -0.2677182384 -0.0386331406 + 2 C -0.0475479257 0.5643420599 -0.0885747325 + 3 N -1.2962785308 -0.1663500888 0.1107838928 + 4 H 2.0420904917 0.2575638535 0.4849055802 + 5 H 1.5997986895 -0.5484645666 -1.0289374346 + 6 H 1.0663729840 -1.1907555235 0.5172146306 + 7 H -0.1188350683 1.0899051317 -1.0402961786 + 8 H -0.0060389887 1.3391388718 0.6779356687 + 9 H -1.4027346343 -0.8833418238 -0.5965023535 + 10 H -1.2768014034 -0.6459221430 1.0024618081 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7478661351 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537153 + N ( 3) 2.546659 1.460474 + H ( 4) 1.089499 2.188511 3.385909 + H ( 5) 1.089098 2.199175 3.135640 1.771165 + H ( 6) 1.092019 2.165218 2.607051 1.746625 1.757176 + H ( 7) 2.168804 1.089528 2.071119 2.772838 2.374465 3.005324 + H ( 8) 2.158237 1.090675 2.062250 2.324199 3.009182 2.752501 + H ( 9) 2.774034 2.047025 1.012751 3.786546 3.051942 2.726052 + H ( 10) 2.753400 2.041118 1.012649 3.478390 3.522912 2.454134 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739874 + H ( 9) 2.395632 2.917940 + H ( 10) 2.920076 2.379206 1.621393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0710387840 3.47E-02 + 2 -134.9324573291 1.34E-02 + 3 -135.0974783494 3.97E-03 + 4 -135.1194014466 2.85E-03 + 5 -135.1485320624 2.87E-04 + 6 -135.1488321500 5.84E-05 + 7 -135.1488469429 8.52E-06 + 8 -135.1488472875 3.08E-06 + 9 -135.1488473240 8.88E-07 + 10 -135.1488473281 1.10E-07 + 11 -135.1488473281 2.70E-08 + 12 -135.1488473280 5.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.04 s + SCF energy in the final basis set = -135.1488473280 + Total energy in the final basis set = -135.1488473280 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.157 0.190 0.227 + 0.258 0.299 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.481 0.508 0.512 0.522 0.531 0.536 0.586 + 0.600 0.607 0.614 0.650 0.781 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.207 1.228 1.245 1.276 1.288 + 1.308 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.847 2.851 + 2.883 2.939 2.950 2.981 3.009 3.018 3.034 3.047 + 3.093 3.118 3.150 3.197 3.227 3.253 3.305 3.312 + 3.334 3.349 3.359 3.391 3.431 3.437 3.473 3.485 + 3.504 3.539 3.572 3.574 3.642 3.651 3.664 3.703 + 3.730 3.770 3.793 3.844 3.859 3.884 3.901 3.936 + 3.944 3.972 3.994 4.032 4.066 4.084 4.104 4.126 + 4.136 4.158 4.207 4.244 4.291 4.304 4.330 4.348 + 4.412 4.445 4.462 4.643 4.701 4.715 4.794 4.824 + 4.842 4.902 4.927 4.938 4.948 5.042 5.068 5.098 + 5.137 5.225 5.281 5.300 5.330 5.377 5.392 5.411 + 5.514 5.559 5.674 5.741 5.747 5.803 5.819 5.877 + 6.045 6.080 6.129 6.726 11.677 12.751 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.474 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.139 0.157 0.190 0.227 + 0.258 0.299 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.481 0.508 0.512 0.522 0.531 0.536 0.586 + 0.600 0.607 0.614 0.650 0.781 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.207 1.228 1.245 1.276 1.288 + 1.308 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.847 2.851 + 2.883 2.939 2.950 2.981 3.009 3.018 3.034 3.047 + 3.093 3.118 3.150 3.197 3.227 3.253 3.305 3.312 + 3.334 3.349 3.359 3.391 3.431 3.437 3.473 3.485 + 3.504 3.539 3.572 3.574 3.642 3.651 3.664 3.703 + 3.730 3.770 3.793 3.844 3.859 3.884 3.901 3.936 + 3.944 3.972 3.994 4.032 4.066 4.084 4.104 4.126 + 4.136 4.158 4.207 4.244 4.291 4.304 4.330 4.348 + 4.412 4.445 4.462 4.643 4.701 4.715 4.794 4.824 + 4.842 4.902 4.927 4.938 4.948 5.042 5.068 5.098 + 5.137 5.225 5.281 5.300 5.330 5.377 5.392 5.411 + 5.514 5.559 5.674 5.741 5.747 5.803 5.819 5.877 + 6.045 6.080 6.129 6.726 11.677 12.751 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329673 0.000000 + 2 C -0.114704 0.000000 + 3 N -0.422736 0.000000 + 4 H 0.100312 0.000000 + 5 H 0.107682 0.000000 + 6 H 0.094933 0.000000 + 7 H 0.111804 0.000000 + 8 H 0.111779 0.000000 + 9 H 0.170136 0.000000 + 10 H 0.170467 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9598 Y -0.8359 Z 0.0567 + Tot 1.2740 + Quadrupole Moments (Debye-Ang) + XX -24.3458 XY 2.2329 YY -20.1642 + XZ 0.0704 YZ -0.0123 ZZ -19.1761 + Octopole Moments (Debye-Ang^2) + XXX 3.9679 XXY -3.2595 XYY -2.3378 + YYY -1.3417 XXZ -0.0290 XYZ 0.3827 + YYZ 0.3307 XZZ -2.5437 YZZ -1.0663 + ZZZ 0.3571 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.5491 XXXY 10.0443 XXYY -39.3683 + XYYY 4.3823 YYYY -61.8253 XXXZ 5.6933 + XXYZ 1.3924 XYYZ 1.9927 YYYZ 1.7021 + XXZZ -34.2568 XYZZ 2.3880 YYZZ -15.2308 + XZZZ 1.9944 YZZZ 0.9707 ZZZZ -38.5080 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016241 -0.0006428 0.0001871 -0.0011135 -0.0000400 -0.0000145 + 2 0.0025607 -0.0013482 0.0004199 -0.0014309 -0.0001854 -0.0002553 + 3 -0.0027447 -0.0027619 0.0023706 0.0030647 0.0001349 0.0000837 + 7 8 9 10 + 1 -0.0003292 0.0003488 -0.0000510 0.0000310 + 2 -0.0000241 0.0002143 -0.0000246 0.0000737 + 3 -0.0000087 -0.0001761 0.0000394 -0.0000020 + Max gradient component = 3.065E-03 + RMS gradient = 1.232E-03 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2439712390 -0.2677182384 -0.0386331406 + 2 C -0.0475479257 0.5643420599 -0.0885747325 + 3 N -1.2962785308 -0.1663500888 0.1107838928 + 4 H 2.0420904917 0.2575638535 0.4849055802 + 5 H 1.5997986895 -0.5484645666 -1.0289374346 + 6 H 1.0663729840 -1.1907555235 0.5172146306 + 7 H -0.1188350683 1.0899051317 -1.0402961786 + 8 H -0.0060389887 1.3391388718 0.6779356687 + 9 H -1.4027346343 -0.8833418238 -0.5965023535 + 10 H -1.2768014034 -0.6459221430 1.0024618081 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148847328 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012621 0.045048 0.071730 0.073157 0.080293 0.082905 + 0.115031 0.131812 0.159358 0.159977 0.160025 0.160227 + 0.188212 0.223032 0.294442 0.343816 0.347091 0.348267 + 0.348887 0.352544 0.373610 0.455011 0.457198 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000498 + Step Taken. Stepsize is 0.006497 + + Maximum Tolerance Cnvgd? + Gradient 0.000455 0.000300 NO + Displacement 0.004074 0.001200 NO + Energy change -0.000054 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008786 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2435668328 -0.2681028418 -0.0386639247 + 2 C -0.0474768235 0.5647079736 -0.0887444969 + 3 N -1.2960980005 -0.1663634207 0.1110018536 + 4 H 2.0422458176 0.2566888595 0.4847183410 + 5 H 1.5992605645 -0.5472217961 -1.0295690826 + 6 H 1.0656693464 -1.1908701910 0.5166695320 + 7 H -0.1162135905 1.0898822046 -1.0408491572 + 8 H -0.0085881629 1.3389959203 0.6782596397 + 9 H -1.4018856084 -0.8841749173 -0.5955984972 + 10 H -1.2764835223 -0.6451442583 1.0031335328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7509459566 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537165 + N ( 3) 2.546105 1.460623 + H ( 4) 1.089598 2.188761 3.385731 + H ( 5) 1.089182 2.198473 3.135133 1.770755 + H ( 6) 1.091578 2.165104 2.606171 1.746468 1.757799 + H ( 7) 2.167372 1.089512 2.072931 2.771374 2.371305 3.004088 + H ( 8) 2.159777 1.090564 2.060478 2.326965 3.009929 2.753246 + H ( 9) 2.772749 2.047092 1.012783 3.785591 3.051024 2.723973 + H ( 10) 2.752845 2.041176 1.012677 3.477934 3.522978 2.453598 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740395 + H ( 9) 2.397520 2.916587 + H ( 10) 2.921371 2.376955 1.621359 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0710286813 3.47E-02 + 2 -134.9324784400 1.34E-02 + 3 -135.0974870980 3.97E-03 + 4 -135.1194018683 2.85E-03 + 5 -135.1485345623 2.87E-04 + 6 -135.1488350424 5.84E-05 + 7 -135.1488498311 8.52E-06 + 8 -135.1488501756 3.08E-06 + 9 -135.1488502121 8.89E-07 + 10 -135.1488502161 1.10E-07 + 11 -135.1488502161 2.69E-08 + 12 -135.1488502160 5.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.66 s + SCF energy in the final basis set = -135.1488502160 + Total energy in the final basis set = -135.1488502160 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.477 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.679 12.750 13.468 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.886 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.851 + 2.210 2.241 2.299 2.374 2.398 2.477 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.679 12.750 13.468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329680 0.000000 + 2 C -0.114678 0.000000 + 3 N -0.422778 0.000000 + 4 H 0.100279 0.000000 + 5 H 0.107567 0.000000 + 6 H 0.095096 0.000000 + 7 H 0.111723 0.000000 + 8 H 0.111895 0.000000 + 9 H 0.170020 0.000000 + 10 H 0.170556 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9613 Y -0.8350 Z 0.0579 + Tot 1.2746 + Quadrupole Moments (Debye-Ang) + XX -24.3506 XY 2.2314 YY -20.1648 + XZ 0.0620 YZ -0.0143 ZZ -19.1726 + Octopole Moments (Debye-Ang^2) + XXX 3.9822 XXY -3.2537 XYY -2.3411 + YYY -1.3436 XXZ -0.0230 XYZ 0.3747 + YYZ 0.3325 XZZ -2.5393 YZZ -1.0621 + ZZZ 0.3602 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4921 XXXY 10.0412 XXYY -39.3645 + XYYY 4.3850 YYYY -61.8350 XXXZ 5.7027 + XXYZ 1.3867 XYYZ 1.9954 YYYZ 1.7054 + XXZZ -34.2489 XYZZ 2.3901 YYZZ -15.2347 + XZZZ 2.0027 YZZZ 0.9691 ZZZZ -38.5074 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014424 -0.0005918 0.0002231 -0.0010584 -0.0000100 0.0000026 + 2 0.0021285 -0.0011190 0.0004233 -0.0014165 -0.0000790 -0.0000128 + 3 -0.0026708 -0.0029332 0.0026809 0.0030332 0.0000455 0.0000237 + 7 8 9 10 + 1 -0.0000295 0.0000398 -0.0000187 0.0000005 + 2 -0.0000479 0.0001036 -0.0000154 0.0000351 + 3 -0.0000740 -0.0001466 0.0000238 0.0000177 + Max gradient component = 3.033E-03 + RMS gradient = 1.208E-03 + Gradient time: CPU 6.08 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2435668328 -0.2681028418 -0.0386639247 + 2 C -0.0474768235 0.5647079736 -0.0887444969 + 3 N -1.2960980005 -0.1663634207 0.1110018536 + 4 H 2.0422458176 0.2566888595 0.4847183410 + 5 H 1.5992605645 -0.5472217961 -1.0295690826 + 6 H 1.0656693464 -1.1908701910 0.5166695320 + 7 H -0.1162135905 1.0898822046 -1.0408491572 + 8 H -0.0085881629 1.3389959203 0.6782596397 + 9 H -1.4018856084 -0.8841749173 -0.5955984972 + 10 H -1.2764835223 -0.6451442583 1.0031335328 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148850216 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012652 0.043727 0.065958 0.072065 0.077216 0.082641 + 0.114937 0.130960 0.159166 0.159996 0.160196 0.160501 + 0.188415 0.222273 0.294515 0.343652 0.347114 0.348269 + 0.349002 0.352721 0.374135 0.454989 0.457164 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003239 + + Maximum Tolerance Cnvgd? + Gradient 0.000079 0.000300 YES + Displacement 0.002102 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002526 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7517036339 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537163 + N ( 3) 2.545977 1.460687 + H ( 4) 1.089624 2.188687 3.385603 + H ( 5) 1.089196 2.198499 3.135018 1.770836 + H ( 6) 1.091535 2.164981 2.605906 1.746240 1.758088 + H ( 7) 2.167310 1.089473 2.073344 2.771058 2.371373 3.004140 + H ( 8) 2.159882 1.090566 2.059941 2.327150 3.010277 2.752595 + H ( 9) 2.772432 2.047131 1.012792 3.785302 3.050707 2.723664 + H ( 10) 2.752459 2.041065 1.012683 3.477500 3.522641 2.452952 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740665 + H ( 9) 2.398161 2.916198 + H ( 10) 2.921552 2.375918 1.621315 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0709948540 3.47E-02 + 2 -134.9324792907 1.34E-02 + 3 -135.0974901503 3.97E-03 + 4 -135.1194025916 2.85E-03 + 5 -135.1485346124 2.87E-04 + 6 -135.1488352602 5.84E-05 + 7 -135.1488500469 8.52E-06 + 8 -135.1488503914 3.08E-06 + 9 -135.1488504279 8.89E-07 + 10 -135.1488504319 1.10E-07 + 11 -135.1488504319 2.70E-08 + 12 -135.1488504318 5.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.90 s + SCF energy in the final basis set = -135.1488504318 + Total energy in the final basis set = -135.1488504318 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329671 0.000000 + 2 C -0.114689 0.000000 + 3 N -0.422761 0.000000 + 4 H 0.100267 0.000000 + 5 H 0.107575 0.000000 + 6 H 0.095101 0.000000 + 7 H 0.111736 0.000000 + 8 H 0.111903 0.000000 + 9 H 0.169981 0.000000 + 10 H 0.170560 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9621 Y -0.8349 Z 0.0583 + Tot 1.2751 + Quadrupole Moments (Debye-Ang) + XX -24.3531 XY 2.2304 YY -20.1657 + XZ 0.0611 YZ -0.0148 ZZ -19.1711 + Octopole Moments (Debye-Ang^2) + XXX 3.9870 XXY -3.2525 XYY -2.3419 + YYY -1.3449 XXZ -0.0206 XYZ 0.3734 + YYZ 0.3337 XZZ -2.5367 YZZ -1.0615 + ZZZ 0.3670 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4822 XXXY 10.0382 XXYY -39.3630 + XYYY 4.3873 YYYY -61.8425 XXXZ 5.7043 + XXYZ 1.3873 XYYZ 1.9958 YYYZ 1.7044 + XXZZ -34.2470 XYZZ 2.3886 YYZZ -15.2337 + XZZZ 2.0049 YZZZ 0.9697 ZZZZ -38.5095 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014209 -0.0005644 0.0002150 -0.0010616 -0.0000030 0.0000058 + 2 0.0020488 -0.0010540 0.0004319 -0.0014219 -0.0000580 0.0000319 + 3 -0.0027062 -0.0030547 0.0027575 0.0030605 0.0000233 0.0000477 + 7 8 9 10 + 1 0.0000131 -0.0000249 -0.0000088 0.0000078 + 2 -0.0000595 0.0000616 -0.0000126 0.0000318 + 3 -0.0000713 -0.0001027 0.0000261 0.0000196 + Max gradient component = 3.061E-03 + RMS gradient = 1.220E-03 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148850432 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012162 0.030487 0.066379 0.072607 0.076798 0.082565 + 0.115247 0.143830 0.159381 0.160012 0.160113 0.160556 + 0.191263 0.225306 0.294664 0.344471 0.347135 0.348266 + 0.348850 0.352912 0.374584 0.454991 0.457322 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001749 + + Maximum Tolerance Cnvgd? + Gradient 0.000035 0.000300 YES + Displacement 0.001191 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537163 + N ( 3) 2.545977 1.460687 + H ( 4) 1.089624 2.188687 3.385603 + H ( 5) 1.089196 2.198499 3.135018 1.770836 + H ( 6) 1.091535 2.164981 2.605906 1.746240 1.758088 + H ( 7) 2.167310 1.089473 2.073344 2.771058 2.371373 3.004140 + H ( 8) 2.159882 1.090566 2.059941 2.327150 3.010277 2.752595 + H ( 9) 2.772432 2.047131 1.012792 3.785302 3.050707 2.723664 + H ( 10) 2.752459 2.041065 1.012683 3.477500 3.522641 2.452952 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740665 + H ( 9) 2.398161 2.916198 + H ( 10) 2.921552 2.375918 1.621315 + + Final energy is -135.148850431816 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089473 +H 1 1.090566 2 105.965729 +N 1 1.460687 2 107.899166 3 -114.090209 0 +H 4 1.012683 1 109.896415 2 178.299905 0 +H 4 1.012792 1 110.401151 2 -64.700393 0 +C 1 1.537163 2 110.033661 3 118.151589 0 +H 7 1.089196 1 112.550894 2 25.659097 0 +H 7 1.089624 1 111.729465 2 -97.011367 0 +H 7 1.091535 1 109.729452 2 145.255871 0 +$end + +PES scan, value: -140.0000 energy: -135.1488504318 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537163 + N ( 3) 2.545977 1.460687 + H ( 4) 1.089624 2.188687 3.385603 + H ( 5) 1.089196 2.198499 3.135018 1.770836 + H ( 6) 1.091535 2.164981 2.605906 1.746240 1.758088 + H ( 7) 2.167310 1.089473 2.073344 2.771058 2.371373 3.004140 + H ( 8) 2.159882 1.090566 2.059941 2.327150 3.010277 2.752595 + H ( 9) 2.772432 2.047131 1.012792 3.785302 3.050707 2.723664 + H ( 10) 2.752459 2.041065 1.012683 3.477500 3.522641 2.452952 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740665 + H ( 9) 2.398161 2.916198 + H ( 10) 2.921552 2.375918 1.621315 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000023 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0709948517 3.47E-02 + 2 -134.9324792884 1.34E-02 + 3 -135.0974901480 3.97E-03 + 4 -135.1194025893 2.85E-03 + 5 -135.1485346101 2.87E-04 + 6 -135.1488352579 5.84E-05 + 7 -135.1488500446 8.52E-06 + 8 -135.1488503891 3.08E-06 + 9 -135.1488504256 8.89E-07 + 10 -135.1488504296 1.10E-07 + 11 -135.1488504296 2.70E-08 + 12 -135.1488504295 5.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.66 s + SCF energy in the final basis set = -135.1488504295 + Total energy in the final basis set = -135.1488504295 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.258 0.298 0.325 0.331 0.366 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.650 0.780 0.787 0.859 0.887 + 0.917 0.934 0.981 1.008 1.015 1.035 1.093 1.097 + 1.108 1.143 1.161 1.206 1.228 1.245 1.276 1.288 + 1.307 1.335 1.336 1.375 1.379 1.414 1.461 1.505 + 1.558 1.570 1.595 1.626 1.689 1.730 1.822 1.850 + 2.210 2.241 2.300 2.374 2.398 2.476 2.499 2.541 + 2.596 2.639 2.672 2.683 2.804 2.833 2.846 2.851 + 2.883 2.939 2.950 2.982 3.009 3.019 3.034 3.047 + 3.094 3.118 3.150 3.197 3.227 3.253 3.305 3.311 + 3.335 3.349 3.360 3.391 3.431 3.437 3.472 3.485 + 3.503 3.540 3.572 3.574 3.642 3.652 3.664 3.703 + 3.731 3.769 3.793 3.844 3.859 3.884 3.901 3.937 + 3.944 3.972 3.993 4.032 4.066 4.083 4.103 4.126 + 4.135 4.159 4.207 4.245 4.291 4.304 4.330 4.348 + 4.412 4.446 4.463 4.643 4.701 4.715 4.795 4.823 + 4.842 4.902 4.927 4.938 4.950 5.041 5.069 5.097 + 5.137 5.226 5.281 5.299 5.330 5.377 5.392 5.412 + 5.514 5.559 5.674 5.742 5.747 5.802 5.820 5.877 + 6.045 6.080 6.129 6.726 11.680 12.750 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329671 0.000000 + 2 C -0.114689 0.000000 + 3 N -0.422761 0.000000 + 4 H 0.100267 0.000000 + 5 H 0.107575 0.000000 + 6 H 0.095101 0.000000 + 7 H 0.111736 0.000000 + 8 H 0.111903 0.000000 + 9 H 0.169981 0.000000 + 10 H 0.170560 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9621 Y -0.8349 Z 0.0583 + Tot 1.2751 + Quadrupole Moments (Debye-Ang) + XX -24.3531 XY 2.2304 YY -20.1657 + XZ 0.0611 YZ -0.0148 ZZ -19.1711 + Octopole Moments (Debye-Ang^2) + XXX 3.9870 XXY -3.2525 XYY -2.3419 + YYY -1.3449 XXZ -0.0206 XYZ 0.3734 + YYZ 0.3337 XZZ -2.5367 YZZ -1.0615 + ZZZ 0.3670 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4822 XXXY 10.0382 XXYY -39.3630 + XYYY 4.3873 YYYY -61.8425 XXXZ 5.7043 + XXYZ 1.3873 XYYZ 1.9958 YYYZ 1.7044 + XXZZ -34.2470 XYZZ 2.3886 YYZZ -15.2337 + XZZZ 2.0049 YZZZ 0.9697 ZZZZ -38.5095 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014209 -0.0005644 0.0002150 -0.0010616 -0.0000030 0.0000058 + 2 0.0020488 -0.0010540 0.0004319 -0.0014219 -0.0000580 0.0000319 + 3 -0.0027062 -0.0030547 0.0027575 0.0030605 0.0000233 0.0000477 + 7 8 9 10 + 1 0.0000131 -0.0000249 -0.0000088 0.0000078 + 2 -0.0000595 0.0000616 -0.0000126 0.0000318 + 3 -0.0000713 -0.0001027 0.0000261 0.0000196 + Max gradient component = 3.061E-03 + RMS gradient = 1.220E-03 + Gradient time: CPU 6.01 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2434630708 -0.2681832626 -0.0388420600 + 2 C -0.0474469977 0.5648286183 -0.0889661168 + 3 N -1.2960649231 -0.1663417561 0.1109091159 + 4 H 2.0421689024 0.2566471395 0.4845156465 + 5 H 1.5991062240 -0.5474752566 -1.0297309380 + 6 H 1.0654629751 -1.1905361477 0.5170623714 + 7 H -0.1158229586 1.0902993046 -1.0408888226 + 8 H -0.0090488974 1.3385122842 0.6786759372 + 9 H -1.4016857272 -0.8843805945 -0.5954981365 + 10 H -1.2761348150 -0.6449727962 1.0031207434 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148850430 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -140.000 -130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053794 0.071649 0.074964 0.081120 + 0.082886 0.115431 0.136676 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220173 0.287717 0.346359 0.347473 + 0.348561 0.348736 0.349058 0.368784 0.455083 0.455263 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01687618 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01324592 + Step Taken. Stepsize is 0.171916 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171914 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.297405 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2478286385 -0.2573160958 -0.0677138431 + 2 C -0.0500565701 0.5641623679 -0.1273494822 + 3 N -1.2879061856 -0.1663733634 0.1329696626 + 4 H 1.9991308110 0.2204876733 0.5604078612 + 5 H 1.6483343648 -0.5365565835 -1.0413414313 + 6 H 1.0342248468 -1.1798706386 0.4751819204 + 7 H -0.1062732696 1.1138400643 -1.0662985117 + 8 H -0.0303655581 1.3167425906 0.6616849046 + 9 H -1.4197192905 -0.8951492928 -0.5578792232 + 10 H -1.2312009339 -0.6315691890 1.0306958833 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7973700179 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537169 + N ( 3) 2.545289 1.460726 + H ( 4) 1.089628 2.188673 3.337211 + H ( 5) 1.089188 2.220697 3.183952 1.806038 + H ( 6) 1.091544 2.140178 2.556673 1.702736 1.758075 + H ( 7) 2.170445 1.089464 2.115052 2.806596 2.408958 2.989650 + H ( 8) 2.154870 1.090569 2.015088 2.308871 3.025401 2.720517 + H ( 9) 2.786199 2.047174 1.012799 3.766132 3.126544 2.677709 + H ( 10) 2.737180 2.041065 1.012687 3.373754 3.548815 2.396119 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741510 + H ( 9) 2.453501 2.882725 + H ( 10) 2.951153 2.318209 1.621291 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 6.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0730591777 3.47E-02 + 2 -134.9301453820 1.34E-02 + 3 -135.0950095817 3.97E-03 + 4 -135.1168874731 2.85E-03 + 5 -135.1460023808 2.87E-04 + 6 -135.1463012506 5.86E-05 + 7 -135.1463161735 8.58E-06 + 8 -135.1463165256 3.12E-06 + 9 -135.1463165633 8.96E-07 + 10 -135.1463165674 1.17E-07 + 11 -135.1463165675 3.04E-08 + 12 -135.1463165673 7.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.19 s + SCF energy in the final basis set = -135.1463165673 + Total energy in the final basis set = -135.1463165673 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.485 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.321 0.327 0.366 0.381 0.424 0.451 + 0.467 0.481 0.507 0.511 0.523 0.530 0.538 0.586 + 0.602 0.604 0.610 0.652 0.780 0.783 0.861 0.881 + 0.926 0.954 0.976 1.008 1.016 1.035 1.090 1.095 + 1.112 1.141 1.157 1.185 1.228 1.246 1.275 1.300 + 1.304 1.335 1.345 1.371 1.388 1.409 1.468 1.498 + 1.557 1.575 1.596 1.623 1.691 1.726 1.830 1.846 + 2.208 2.240 2.298 2.366 2.411 2.479 2.505 2.547 + 2.596 2.635 2.672 2.693 2.803 2.829 2.850 2.853 + 2.884 2.936 2.951 2.978 3.008 3.015 3.038 3.045 + 3.104 3.112 3.143 3.205 3.216 3.252 3.296 3.310 + 3.345 3.357 3.366 3.389 3.428 3.446 3.473 3.487 + 3.502 3.535 3.556 3.580 3.633 3.651 3.672 3.711 + 3.731 3.763 3.783 3.840 3.845 3.880 3.903 3.937 + 3.952 3.978 3.987 4.031 4.071 4.092 4.103 4.127 + 4.135 4.169 4.211 4.238 4.289 4.313 4.338 4.354 + 4.410 4.451 4.463 4.624 4.694 4.707 4.800 4.826 + 4.834 4.892 4.926 4.939 4.971 5.046 5.075 5.098 + 5.134 5.241 5.275 5.300 5.341 5.379 5.409 5.417 + 5.513 5.564 5.677 5.724 5.758 5.785 5.849 5.876 + 6.036 6.082 6.141 6.727 11.653 12.794 13.444 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.485 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.321 0.327 0.366 0.381 0.424 0.451 + 0.467 0.481 0.507 0.511 0.523 0.530 0.538 0.586 + 0.602 0.604 0.610 0.652 0.780 0.783 0.861 0.881 + 0.926 0.954 0.976 1.008 1.016 1.035 1.090 1.095 + 1.112 1.141 1.157 1.185 1.228 1.246 1.275 1.300 + 1.304 1.335 1.345 1.371 1.388 1.409 1.468 1.498 + 1.557 1.575 1.596 1.623 1.691 1.726 1.830 1.846 + 2.208 2.240 2.298 2.366 2.411 2.479 2.505 2.547 + 2.596 2.635 2.672 2.693 2.803 2.829 2.850 2.853 + 2.884 2.936 2.951 2.978 3.008 3.015 3.038 3.045 + 3.104 3.112 3.143 3.205 3.216 3.252 3.296 3.310 + 3.345 3.357 3.366 3.389 3.428 3.446 3.473 3.487 + 3.502 3.535 3.556 3.580 3.633 3.651 3.672 3.711 + 3.731 3.763 3.783 3.840 3.845 3.880 3.903 3.937 + 3.952 3.978 3.987 4.031 4.071 4.092 4.103 4.127 + 4.135 4.169 4.211 4.238 4.289 4.313 4.338 4.354 + 4.410 4.451 4.463 4.624 4.694 4.707 4.800 4.826 + 4.834 4.892 4.926 4.939 4.971 5.046 5.075 5.098 + 5.134 5.241 5.275 5.300 5.341 5.379 5.409 5.417 + 5.513 5.564 5.677 5.724 5.758 5.785 5.849 5.876 + 6.036 6.082 6.141 6.727 11.653 12.794 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335808 0.000000 + 2 C -0.111613 0.000000 + 3 N -0.421904 0.000000 + 4 H 0.103515 0.000000 + 5 H 0.109674 0.000000 + 6 H 0.093261 0.000000 + 7 H 0.112099 0.000000 + 8 H 0.111332 0.000000 + 9 H 0.167810 0.000000 + 10 H 0.171632 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9582 Y -0.8451 Z 0.0675 + Tot 1.2794 + Quadrupole Moments (Debye-Ang) + XX -24.4399 XY 2.1331 YY -20.2503 + XZ 0.1447 YZ -0.0700 ZZ -19.0385 + Octopole Moments (Debye-Ang^2) + XXX 3.5735 XXY -3.4817 XYY -2.5079 + YYY -1.4473 XXZ 0.0046 XYZ 0.4314 + YYZ 0.3636 XZZ -2.2655 YZZ -1.0454 + ZZZ 1.1285 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.2921 XXXY 9.3680 XXYY -39.3028 + XYYY 4.4609 YYYY -61.7229 XXXZ 7.3972 + XXYZ 1.6510 XYYZ 2.2096 YYYZ 1.9871 + XXZZ -33.9068 XYZZ 2.3220 YYZZ -15.2854 + XZZZ 3.0393 YZZZ 1.2970 ZZZZ -39.1124 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0044598 -0.0024509 0.0021227 -0.0037843 -0.0013151 0.0008921 + 2 0.0071797 -0.0041793 0.0019288 -0.0045479 -0.0030689 0.0030679 + 3 -0.0106689 -0.0125599 0.0109813 0.0084247 -0.0012587 0.0029488 + 7 8 9 10 + 1 0.0045332 -0.0043719 0.0006638 -0.0007495 + 2 0.0026396 -0.0030183 0.0006761 -0.0006777 + 3 0.0003264 0.0018888 -0.0002297 0.0001472 + Max gradient component = 1.256E-02 + RMS gradient = 4.811E-03 + Gradient time: CPU 5.97 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2478286385 -0.2573160958 -0.0677138431 + 2 C -0.0500565701 0.5641623679 -0.1273494822 + 3 N -1.2879061856 -0.1663733634 0.1329696626 + 4 H 1.9991308110 0.2204876733 0.5604078612 + 5 H 1.6483343648 -0.5365565835 -1.0413414313 + 6 H 1.0342248468 -1.1798706386 0.4751819204 + 7 H -0.1062732696 1.1138400643 -1.0662985117 + 8 H -0.0303655581 1.3167425906 0.6616849046 + 9 H -1.4197192905 -0.8951492928 -0.5578792232 + 10 H -1.2312009339 -0.6315691890 1.0306958833 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146316567 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.150 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955828 0.045017 0.064369 0.071651 0.075403 0.081251 + 0.083328 0.115433 0.148938 0.160000 0.165784 0.220727 + 0.288301 0.346728 0.347647 0.348567 0.348802 0.350420 + 0.369019 0.455129 0.455340 1.049560 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006040 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080310 + Step Taken. Stepsize is 0.090751 + + Maximum Tolerance Cnvgd? + Gradient 0.008753 0.000300 NO + Displacement 0.065649 0.001200 NO + Energy change 0.002534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2498285692 -0.2576541161 -0.0622468390 + 2 C -0.0504070848 0.5628637053 -0.1253507270 + 3 N -1.2915948326 -0.1653836444 0.1299888786 + 4 H 2.0001997994 0.2159883130 0.5696701949 + 5 H 1.6568157366 -0.5201595425 -1.0360541512 + 6 H 1.0373772721 -1.1923528266 0.4629574269 + 7 H -0.1233657500 1.1029611472 -1.0676820665 + 8 H -0.0148194936 1.3254935807 0.6545963297 + 9 H -1.4268197890 -0.8987620278 -0.5558390074 + 10 H -1.2332175743 -0.6245970561 1.0303177015 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7317325215 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538780 + N ( 3) 2.550353 1.461537 + H ( 4) 1.089364 2.192798 3.342854 + H ( 5) 1.087588 2.217415 3.190399 1.799494 + H ( 6) 1.092994 2.147130 2.567030 1.709339 1.755729 + H ( 7) 2.178953 1.088585 2.099494 2.824389 2.409267 2.993100 + H ( 8) 2.149315 1.091416 2.031768 2.301851 3.009834 2.735579 + H ( 9) 2.796265 2.053334 1.013158 3.775434 3.143685 2.682612 + H ( 10) 2.737492 2.035847 1.012362 3.372502 3.554306 2.408287 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739984 + H ( 9) 2.442923 2.899347 + H ( 10) 2.935614 2.329917 1.621278 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0694380828 3.47E-02 + 2 -134.9305511936 1.34E-02 + 3 -135.0956383806 3.96E-03 + 4 -135.1174935927 2.85E-03 + 5 -135.1465717181 2.88E-04 + 6 -135.1468727769 5.84E-05 + 7 -135.1468876245 8.59E-06 + 8 -135.1468879763 3.14E-06 + 9 -135.1468880143 8.92E-07 + 10 -135.1468880184 1.17E-07 + 11 -135.1468880185 3.04E-08 + 12 -135.1468880184 7.13E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.87 s + SCF energy in the final basis set = -135.1468880184 + Total energy in the final basis set = -135.1468880184 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.322 0.328 0.365 0.382 0.422 0.452 + 0.467 0.480 0.507 0.511 0.523 0.531 0.536 0.586 + 0.601 0.604 0.610 0.651 0.781 0.787 0.863 0.878 + 0.928 0.954 0.976 1.008 1.013 1.036 1.090 1.096 + 1.111 1.138 1.157 1.182 1.231 1.245 1.280 1.300 + 1.305 1.336 1.341 1.371 1.384 1.410 1.464 1.500 + 1.557 1.574 1.596 1.622 1.691 1.726 1.832 1.845 + 2.209 2.239 2.295 2.366 2.407 2.482 2.503 2.547 + 2.596 2.637 2.670 2.686 2.804 2.827 2.849 2.855 + 2.886 2.939 2.950 2.976 3.008 3.014 3.040 3.044 + 3.100 3.112 3.144 3.204 3.219 3.251 3.300 3.312 + 3.342 3.353 3.363 3.391 3.428 3.447 3.471 3.486 + 3.504 3.535 3.554 3.579 3.631 3.648 3.669 3.709 + 3.731 3.763 3.785 3.841 3.848 3.880 3.901 3.935 + 3.950 3.976 3.986 4.028 4.072 4.092 4.106 4.123 + 4.137 4.167 4.208 4.240 4.288 4.314 4.337 4.354 + 4.411 4.449 4.462 4.627 4.696 4.707 4.804 4.824 + 4.830 4.891 4.930 4.938 4.964 5.048 5.067 5.096 + 5.135 5.239 5.273 5.307 5.338 5.377 5.400 5.417 + 5.515 5.564 5.675 5.728 5.753 5.793 5.842 5.874 + 6.038 6.080 6.136 6.726 11.627 12.781 13.456 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.473 -0.415 -0.398 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.116 0.138 0.155 0.191 0.231 + 0.257 0.302 0.322 0.328 0.365 0.382 0.422 0.452 + 0.467 0.480 0.507 0.511 0.523 0.531 0.536 0.586 + 0.601 0.604 0.610 0.651 0.781 0.787 0.863 0.878 + 0.928 0.954 0.976 1.008 1.013 1.036 1.090 1.096 + 1.111 1.138 1.157 1.182 1.231 1.245 1.280 1.300 + 1.305 1.336 1.341 1.371 1.384 1.410 1.464 1.500 + 1.557 1.574 1.596 1.622 1.691 1.726 1.832 1.845 + 2.209 2.239 2.295 2.366 2.407 2.482 2.503 2.547 + 2.596 2.637 2.670 2.686 2.804 2.827 2.849 2.855 + 2.886 2.939 2.950 2.976 3.008 3.014 3.040 3.044 + 3.100 3.112 3.144 3.204 3.219 3.251 3.300 3.312 + 3.342 3.353 3.363 3.391 3.428 3.447 3.471 3.486 + 3.504 3.535 3.554 3.579 3.631 3.648 3.669 3.709 + 3.731 3.763 3.785 3.841 3.848 3.880 3.901 3.935 + 3.950 3.976 3.986 4.028 4.072 4.092 4.106 4.123 + 4.137 4.167 4.208 4.240 4.288 4.314 4.337 4.354 + 4.411 4.449 4.462 4.627 4.696 4.707 4.804 4.824 + 4.830 4.891 4.930 4.938 4.964 5.048 5.067 5.096 + 5.135 5.239 5.273 5.307 5.338 5.377 5.400 5.417 + 5.515 5.564 5.675 5.728 5.753 5.793 5.842 5.874 + 6.038 6.080 6.136 6.726 11.627 12.781 13.456 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335579 0.000000 + 2 C -0.112208 0.000000 + 3 N -0.422010 0.000000 + 4 H 0.103514 0.000000 + 5 H 0.109546 0.000000 + 6 H 0.093439 0.000000 + 7 H 0.112791 0.000000 + 8 H 0.110943 0.000000 + 9 H 0.168920 0.000000 + 10 H 0.170645 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9587 Y -0.8467 Z 0.0674 + Tot 1.2809 + Quadrupole Moments (Debye-Ang) + XX -24.4080 XY 2.1551 YY -20.2353 + XZ 0.1743 YZ -0.0527 ZZ -19.0712 + Octopole Moments (Debye-Ang^2) + XXX 3.6394 XXY -3.5036 XYY -2.4920 + YYY -1.4644 XXZ -0.0411 XYZ 0.4199 + YYZ 0.3561 XZZ -2.2763 YZZ -1.0138 + ZZZ 1.0550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.8631 XXXY 9.5164 XXYY -39.4016 + XYYY 4.5022 YYYY -61.5726 XXXZ 7.1705 + XXYZ 1.6626 XYYZ 2.2416 YYYZ 2.0437 + XXZZ -34.0034 XYZZ 2.3401 YYZZ -15.3304 + XZZZ 2.8531 YZZZ 1.2961 ZZZZ -39.0068 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051690 -0.0019928 0.0007320 -0.0031608 -0.0016466 0.0008467 + 2 0.0078086 -0.0038286 0.0012049 -0.0044536 -0.0025378 0.0016982 + 3 -0.0093547 -0.0107324 0.0073625 0.0074918 -0.0002324 0.0029842 + 7 8 9 10 + 1 0.0021029 -0.0019093 -0.0003170 0.0001759 + 2 0.0020350 -0.0018967 -0.0000425 0.0000126 + 3 0.0008999 0.0018421 -0.0000822 -0.0001788 + Max gradient component = 1.073E-02 + RMS gradient = 4.054E-03 + Gradient time: CPU 5.94 s wall 6.69 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2498285692 -0.2576541161 -0.0622468390 + 2 C -0.0504070848 0.5628637053 -0.1253507270 + 3 N -1.2915948326 -0.1653836444 0.1299888786 + 4 H 2.0001997994 0.2159883130 0.5696701949 + 5 H 1.6568157366 -0.5201595425 -1.0360541512 + 6 H 1.0373772721 -1.1923528266 0.4629574269 + 7 H -0.1233657500 1.1029611472 -1.0676820665 + 8 H -0.0148194936 1.3254935807 0.6545963297 + 9 H -1.4268197890 -0.8987620278 -0.5558390074 + 10 H -1.2332175743 -0.6245970561 1.0303177015 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146888018 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939972 0.020424 0.045054 0.071646 0.074523 0.081244 + 0.082838 0.115421 0.145985 0.159932 0.160000 0.202554 + 0.226421 0.289968 0.346883 0.347876 0.348504 0.348828 + 0.357215 0.374180 0.455164 0.457630 1.073337 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00128380 + Step Taken. Stepsize is 0.242129 + + Maximum Tolerance Cnvgd? + Gradient 0.003887 0.000300 NO + Displacement 0.174107 0.001200 NO + Energy change -0.000571 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.200140 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2491258999 -0.2632997085 -0.0499315018 + 2 C -0.0504190070 0.5609422271 -0.1153798356 + 3 N -1.2962986230 -0.1615913663 0.1313506673 + 4 H 1.9982429430 0.2048483075 0.5861026324 + 5 H 1.6750267831 -0.4722953654 -1.0273352146 + 6 H 1.0371778047 -1.2288337587 0.4186019239 + 7 H -0.1450675162 1.0688446947 -1.0731059221 + 8 H 0.0067075348 1.3522987919 0.6344848760 + 9 H -1.4151295938 -0.9063156554 -0.5448248676 + 10 H -1.2553693723 -0.6062006341 1.0403949826 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6857241317 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540284 + N ( 3) 2.553898 1.461214 + H ( 4) 1.088521 2.194515 3.345905 + H ( 5) 1.086457 2.208259 3.204351 1.779375 + H ( 6) 1.093939 2.161319 2.581982 1.734113 1.752123 + H ( 7) 2.182950 1.088192 2.071237 2.844862 2.385362 2.983659 + H ( 8) 2.149927 1.091699 2.059814 2.298956 2.978939 2.787601 + H ( 9) 2.785076 2.049318 1.012891 3.763615 3.157571 2.654434 + H ( 10) 2.752978 2.037141 1.012775 3.383811 3.588964 2.455620 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737598 + H ( 9) 2.406948 2.917830 + H ( 10) 2.916408 2.365020 1.621269 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676027134 3.47E-02 + 2 -134.9313911231 1.34E-02 + 3 -135.0965328904 3.96E-03 + 4 -135.1183510210 2.85E-03 + 5 -135.1473867365 2.88E-04 + 6 -135.1476883576 5.82E-05 + 7 -135.1477030925 8.58E-06 + 8 -135.1477034417 3.15E-06 + 9 -135.1477034800 8.85E-07 + 10 -135.1477034840 1.14E-07 + 11 -135.1477034841 2.90E-08 + 12 -135.1477034839 6.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.68 s + SCF energy in the final basis set = -135.1477034839 + Total energy in the final basis set = -135.1477034839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.153 0.193 0.231 + 0.257 0.304 0.321 0.334 0.365 0.383 0.418 0.452 + 0.466 0.477 0.508 0.510 0.523 0.531 0.533 0.585 + 0.599 0.604 0.611 0.649 0.783 0.798 0.866 0.875 + 0.934 0.954 0.974 1.005 1.013 1.040 1.089 1.098 + 1.108 1.134 1.155 1.174 1.232 1.243 1.290 1.303 + 1.314 1.336 1.338 1.368 1.380 1.409 1.456 1.508 + 1.555 1.570 1.595 1.623 1.690 1.723 1.828 1.845 + 2.209 2.240 2.290 2.372 2.399 2.492 2.502 2.543 + 2.595 2.637 2.672 2.678 2.808 2.820 2.845 2.864 + 2.889 2.942 2.952 2.976 3.008 3.014 3.041 3.050 + 3.094 3.111 3.147 3.201 3.226 3.249 3.308 3.316 + 3.330 3.345 3.362 3.398 3.430 3.443 3.474 3.484 + 3.506 3.538 3.556 3.580 3.634 3.642 3.660 3.699 + 3.733 3.761 3.792 3.849 3.860 3.882 3.899 3.935 + 3.950 3.969 3.985 4.021 4.073 4.087 4.098 4.122 + 4.147 4.166 4.206 4.249 4.287 4.314 4.336 4.349 + 4.420 4.446 4.457 4.629 4.700 4.709 4.807 4.820 + 4.830 4.894 4.929 4.944 4.965 5.040 5.065 5.086 + 5.140 5.236 5.269 5.322 5.334 5.375 5.384 5.420 + 5.517 5.569 5.671 5.735 5.745 5.807 5.825 5.872 + 6.044 6.076 6.130 6.723 11.576 12.759 13.528 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.153 0.193 0.231 + 0.257 0.304 0.321 0.334 0.365 0.383 0.418 0.452 + 0.466 0.477 0.508 0.510 0.523 0.531 0.533 0.585 + 0.599 0.604 0.611 0.649 0.783 0.798 0.866 0.875 + 0.934 0.954 0.974 1.005 1.013 1.040 1.089 1.098 + 1.108 1.134 1.155 1.174 1.232 1.243 1.290 1.303 + 1.314 1.336 1.338 1.368 1.380 1.409 1.456 1.508 + 1.555 1.570 1.595 1.623 1.690 1.723 1.828 1.845 + 2.209 2.240 2.290 2.372 2.399 2.492 2.502 2.543 + 2.595 2.637 2.672 2.678 2.808 2.820 2.845 2.864 + 2.889 2.942 2.952 2.976 3.008 3.014 3.041 3.050 + 3.094 3.111 3.147 3.201 3.226 3.249 3.308 3.316 + 3.330 3.345 3.362 3.398 3.430 3.443 3.474 3.484 + 3.506 3.538 3.556 3.580 3.634 3.642 3.660 3.699 + 3.733 3.761 3.792 3.849 3.860 3.882 3.899 3.935 + 3.950 3.969 3.985 4.021 4.073 4.087 4.098 4.122 + 4.147 4.166 4.206 4.249 4.287 4.314 4.336 4.349 + 4.420 4.446 4.457 4.629 4.700 4.709 4.807 4.820 + 4.830 4.894 4.929 4.944 4.965 5.040 5.065 5.086 + 5.140 5.236 5.269 5.322 5.334 5.375 5.384 5.420 + 5.517 5.569 5.671 5.735 5.745 5.807 5.825 5.872 + 6.044 6.076 6.130 6.723 11.576 12.759 13.528 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334919 0.000000 + 2 C -0.113157 0.000000 + 3 N -0.422049 0.000000 + 4 H 0.102822 0.000000 + 5 H 0.108158 0.000000 + 6 H 0.095375 0.000000 + 7 H 0.113287 0.000000 + 8 H 0.110728 0.000000 + 9 H 0.169889 0.000000 + 10 H 0.169866 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9650 Y -0.8420 Z 0.0797 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.3747 XY 2.2024 YY -20.1849 + XZ 0.0994 YZ -0.0101 ZZ -19.1407 + Octopole Moments (Debye-Ang^2) + XXX 3.8934 XXY -3.4078 XYY -2.4197 + YYY -1.4959 XXZ -0.0342 XYZ 0.4096 + YYZ 0.3194 XZZ -2.3638 YZZ -0.9250 + ZZZ 0.7769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.3424 XXXY 9.8733 XXYY -39.5503 + XYYY 4.6402 YYYY -61.2544 XXXZ 6.5624 + XXYZ 1.5412 XYYZ 2.3357 YYYZ 2.1808 + XXZZ -34.0401 XYZZ 2.4842 YYZZ -15.5153 + XZZZ 2.6346 YZZZ 1.2162 ZZZZ -38.7641 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0042408 -0.0011923 -0.0004381 -0.0019041 -0.0011633 0.0001422 + 2 0.0068344 -0.0032114 0.0004238 -0.0027705 -0.0014353 -0.0007764 + 3 -0.0049822 -0.0057267 0.0016401 0.0041152 0.0010231 0.0016111 + 7 8 9 10 + 1 -0.0010403 0.0011523 -0.0002989 0.0005016 + 2 0.0007632 -0.0000494 -0.0001069 0.0003286 + 3 0.0011503 0.0009405 0.0002042 0.0000246 + Max gradient component = 6.834E-03 + RMS gradient = 2.441E-03 + Gradient time: CPU 5.99 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2491258999 -0.2632997085 -0.0499315018 + 2 C -0.0504190070 0.5609422271 -0.1153798356 + 3 N -1.2962986230 -0.1615913663 0.1313506673 + 4 H 1.9982429430 0.2048483075 0.5861026324 + 5 H 1.6750267831 -0.4722953654 -1.0273352146 + 6 H 1.0371778047 -1.2288337587 0.4186019239 + 7 H -0.1450675162 1.0688446947 -1.0731059221 + 8 H 0.0067075348 1.3522987919 0.6344848760 + 9 H -1.4151295938 -0.9063156554 -0.5448248676 + 10 H -1.2553693723 -0.6062006341 1.0403949826 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147703484 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.915041 0.013918 0.045055 0.071657 0.074404 0.081310 + 0.083102 0.115434 0.152500 0.159985 0.160000 0.160620 + 0.207536 0.231868 0.290344 0.347052 0.347940 0.348604 + 0.348827 0.362597 0.376727 0.455171 0.457593 1.115107 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000335 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00030821 + Step Taken. Stepsize is 0.129051 + + Maximum Tolerance Cnvgd? + Gradient 0.003039 0.000300 NO + Displacement 0.088157 0.001200 NO + Energy change -0.000815 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.114560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2469835220 -0.2685145860 -0.0442125105 + 2 C -0.0498268731 0.5611348932 -0.1093250975 + 3 N -1.2972432887 -0.1596497070 0.1348530815 + 4 H 1.9965170894 0.1961784800 0.5938651522 + 5 H 1.6825561988 -0.4423237299 -1.0254987128 + 6 H 1.0358905236 -1.2476651494 0.3909363273 + 7 H -0.1418354614 1.0494360230 -1.0782291410 + 8 H 0.0059946797 1.3668515273 0.6237588118 + 9 H -1.4062187079 -0.9121602583 -0.5347016701 + 10 H -1.2688208294 -0.5948899600 1.0489114997 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6770700727 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540868 + N ( 3) 2.552843 1.461233 + H ( 4) 1.088523 2.194355 3.344572 + H ( 5) 1.087592 2.201694 3.210222 1.768784 + H ( 6) 1.092085 2.168133 2.587058 1.746044 1.753009 + H ( 7) 2.176006 1.088889 2.066016 2.845435 2.357230 2.970212 + H ( 8) 2.158856 1.090737 2.065833 2.309448 2.967158 2.819679 + H ( 9) 2.773868 2.047277 1.013139 3.752424 3.162619 2.633110 + H ( 10) 2.762374 2.040552 1.012791 3.390470 3.610690 2.484098 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737633 + H ( 9) 2.396236 2.920663 + H ( 10) 2.915241 2.377885 1.620916 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0669287884 3.47E-02 + 2 -134.9316592657 1.34E-02 + 3 -135.0967514665 3.96E-03 + 4 -135.1185331459 2.85E-03 + 5 -135.1475784672 2.88E-04 + 6 -135.1478803138 5.82E-05 + 7 -135.1478950290 8.56E-06 + 8 -135.1478953766 3.13E-06 + 9 -135.1478954144 8.86E-07 + 10 -135.1478954184 1.12E-07 + 11 -135.1478954184 2.79E-08 + 12 -135.1478954182 6.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 26.55 s + SCF energy in the final basis set = -135.1478954182 + Total energy in the final basis set = -135.1478954182 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.194 0.231 + 0.256 0.304 0.321 0.337 0.366 0.383 0.416 0.452 + 0.466 0.476 0.508 0.509 0.522 0.530 0.533 0.586 + 0.599 0.604 0.611 0.648 0.784 0.803 0.864 0.877 + 0.938 0.955 0.972 1.002 1.015 1.044 1.087 1.099 + 1.106 1.133 1.155 1.168 1.230 1.241 1.291 1.306 + 1.318 1.335 1.339 1.368 1.381 1.407 1.452 1.513 + 1.555 1.565 1.596 1.625 1.690 1.721 1.823 1.846 + 2.208 2.240 2.289 2.377 2.397 2.500 2.500 2.539 + 2.594 2.635 2.673 2.678 2.809 2.815 2.842 2.869 + 2.890 2.942 2.955 2.976 3.007 3.014 3.045 3.053 + 3.093 3.111 3.148 3.200 3.228 3.250 3.310 3.316 + 3.325 3.344 3.362 3.400 3.430 3.439 3.478 3.484 + 3.506 3.542 3.556 3.583 3.635 3.640 3.656 3.692 + 3.737 3.758 3.796 3.855 3.867 3.881 3.898 3.939 + 3.947 3.965 3.984 4.017 4.072 4.081 4.093 4.121 + 4.152 4.169 4.205 4.255 4.285 4.312 4.338 4.348 + 4.424 4.447 4.455 4.624 4.704 4.710 4.806 4.820 + 4.832 4.896 4.928 4.951 4.972 5.033 5.060 5.084 + 5.141 5.236 5.272 5.318 5.341 5.373 5.382 5.423 + 5.518 5.573 5.668 5.736 5.744 5.806 5.821 5.870 + 6.045 6.074 6.130 6.721 11.556 12.745 13.566 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.194 0.231 + 0.256 0.304 0.321 0.337 0.366 0.383 0.416 0.452 + 0.466 0.476 0.508 0.509 0.522 0.530 0.533 0.586 + 0.599 0.604 0.611 0.648 0.784 0.803 0.864 0.877 + 0.938 0.955 0.972 1.002 1.015 1.044 1.087 1.099 + 1.106 1.133 1.155 1.168 1.230 1.241 1.291 1.306 + 1.318 1.335 1.339 1.368 1.381 1.407 1.452 1.513 + 1.555 1.565 1.596 1.625 1.690 1.721 1.823 1.846 + 2.208 2.240 2.289 2.377 2.397 2.500 2.500 2.539 + 2.594 2.635 2.673 2.678 2.809 2.815 2.842 2.869 + 2.890 2.942 2.955 2.976 3.007 3.014 3.045 3.053 + 3.093 3.111 3.148 3.200 3.228 3.250 3.310 3.316 + 3.325 3.344 3.362 3.400 3.430 3.439 3.478 3.484 + 3.506 3.542 3.556 3.583 3.635 3.640 3.656 3.692 + 3.737 3.758 3.796 3.855 3.867 3.881 3.898 3.939 + 3.947 3.965 3.984 4.017 4.072 4.081 4.093 4.121 + 4.152 4.169 4.205 4.255 4.285 4.312 4.338 4.348 + 4.424 4.447 4.455 4.624 4.704 4.710 4.806 4.820 + 4.832 4.896 4.928 4.951 4.972 5.033 5.060 5.084 + 5.141 5.236 5.272 5.318 5.341 5.373 5.382 5.423 + 5.518 5.573 5.668 5.736 5.744 5.806 5.821 5.870 + 6.045 6.074 6.130 6.721 11.556 12.745 13.566 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334427 0.000000 + 2 C -0.113228 0.000000 + 3 N -0.422479 0.000000 + 4 H 0.102169 0.000000 + 5 H 0.106606 0.000000 + 6 H 0.097370 0.000000 + 7 H 0.112612 0.000000 + 8 H 0.111475 0.000000 + 9 H 0.169840 0.000000 + 10 H 0.170062 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9671 Y -0.8356 Z 0.0902 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.3688 XY 2.2267 YY -20.1522 + XZ 0.0178 YZ 0.0065 ZZ -19.1684 + Octopole Moments (Debye-Ang^2) + XXX 3.9922 XXY -3.3389 XYY -2.3939 + YYY -1.5021 XXZ -0.0062 XYZ 0.3785 + YYZ 0.2987 XZZ -2.4056 YZZ -0.8629 + ZZZ 0.6179 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.3188 XXXY 10.0797 XXYY -39.5957 + XYYY 4.7142 YYYY -61.0926 XXXZ 6.3484 + XXYZ 1.4409 XYYZ 2.3912 YYYZ 2.2676 + XXZZ -34.0204 XYZZ 2.5856 YYZZ -15.6414 + XZZZ 2.6174 YZZZ 1.1513 ZZZZ -38.6693 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024414 -0.0006438 -0.0001984 -0.0012315 -0.0004507 -0.0000272 + 2 0.0038995 -0.0017446 0.0002319 -0.0015806 -0.0006486 -0.0006898 + 3 -0.0020879 -0.0026888 0.0007773 0.0023337 0.0005843 0.0003197 + 7 8 9 10 + 1 -0.0009409 0.0010563 -0.0001574 0.0001522 + 2 0.0002426 0.0003279 -0.0002929 0.0002545 + 3 0.0004726 0.0001936 0.0001273 -0.0000318 + Max gradient component = 3.899E-03 + RMS gradient = 1.298E-03 + Gradient time: CPU 5.93 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2469835220 -0.2685145860 -0.0442125105 + 2 C -0.0498268731 0.5611348932 -0.1093250975 + 3 N -1.2972432887 -0.1596497070 0.1348530815 + 4 H 1.9965170894 0.1961784800 0.5938651522 + 5 H 1.6825561988 -0.4423237299 -1.0254987128 + 6 H 1.0358905236 -1.2476651494 0.3909363273 + 7 H -0.1418354614 1.0494360230 -1.0782291410 + 8 H 0.0059946797 1.3668515273 0.6237588118 + 9 H -1.4062187079 -0.9121602583 -0.5347016701 + 10 H -1.2688208294 -0.5948899600 1.0489114997 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147895418 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013052 0.045048 0.071651 0.074157 0.081175 0.082902 + 0.115449 0.144956 0.159736 0.159989 0.160000 0.160335 + 0.195910 0.224085 0.290043 0.346491 0.347588 0.348515 + 0.348835 0.354118 0.372528 0.455195 0.457550 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005732 + Step Taken. Stepsize is 0.039985 + + Maximum Tolerance Cnvgd? + Gradient 0.001630 0.000300 NO + Displacement 0.023238 0.001200 NO + Energy change -0.000192 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2456683958 -0.2710649420 -0.0429874977 + 2 C -0.0496063268 0.5612876748 -0.1075166394 + 3 N -1.2972036554 -0.1586718367 0.1371587317 + 4 H 1.9961659545 0.1926339988 0.5952688325 + 5 H 1.6841574796 -0.4316978068 -1.0260990153 + 6 H 1.0351936283 -1.2530051753 0.3828472713 + 7 H -0.1354747712 1.0426979562 -1.0808095705 + 8 H 0.0002652073 1.3705729319 0.6208971699 + 9 H -1.4030401009 -0.9129090983 -0.5309212855 + 10 H -1.2721289581 -0.5914461697 1.0525197435 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6848401869 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541010 + N ( 3) 2.551722 1.461064 + H ( 4) 1.088868 2.194310 3.343586 + H ( 5) 1.088386 2.199034 3.211888 1.765212 + H ( 6) 1.090799 2.170001 2.588051 1.748846 1.755229 + H ( 7) 2.170393 1.089233 2.067934 2.841785 2.342626 2.963614 + H ( 8) 2.164890 1.089962 2.063012 2.317718 2.965851 2.830355 + H ( 9) 2.768700 2.045559 1.013117 3.747683 3.163472 2.625952 + H ( 10) 2.764432 2.041823 1.012822 3.391992 3.617431 2.491959 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738313 + H ( 9) 2.394472 2.917232 + H ( 10) 2.917791 2.377983 1.621037 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673048365 3.47E-02 + 2 -134.9317805892 1.34E-02 + 3 -135.0968092595 3.96E-03 + 4 -135.1185702199 2.85E-03 + 5 -135.1476113674 2.88E-04 + 6 -135.1479131152 5.82E-05 + 7 -135.1479278181 8.54E-06 + 8 -135.1479281646 3.11E-06 + 9 -135.1479282019 8.87E-07 + 10 -135.1479282059 1.12E-07 + 11 -135.1479282059 2.75E-08 + 12 -135.1479282057 6.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.91 s + SCF energy in the final basis set = -135.1479282057 + Total energy in the final basis set = -135.1479282057 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.321 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.864 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.451 1.514 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.240 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.942 2.956 2.977 3.006 3.014 3.046 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.506 3.543 3.557 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.016 4.069 4.080 4.091 4.121 + 4.152 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.929 4.952 4.974 5.031 5.059 5.084 + 5.142 5.237 5.273 5.315 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.736 5.745 5.803 5.821 5.870 + 6.045 6.074 6.131 6.720 11.555 12.743 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.321 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.864 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.451 1.514 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.240 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.942 2.956 2.977 3.006 3.014 3.046 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.506 3.543 3.557 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.016 4.069 4.080 4.091 4.121 + 4.152 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.929 4.952 4.974 5.031 5.059 5.084 + 5.142 5.237 5.273 5.315 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.736 5.745 5.803 5.821 5.870 + 6.045 6.074 6.131 6.720 11.555 12.743 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334113 0.000000 + 2 C -0.113244 0.000000 + 3 N -0.422601 0.000000 + 4 H 0.101850 0.000000 + 5 H 0.105831 0.000000 + 6 H 0.098247 0.000000 + 7 H 0.112116 0.000000 + 8 H 0.111994 0.000000 + 9 H 0.169582 0.000000 + 10 H 0.170339 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9682 Y -0.8328 Z 0.0928 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.3721 XY 2.2311 YY -20.1479 + XZ -0.0163 YZ 0.0044 ZZ -19.1693 + Octopole Moments (Debye-Ang^2) + XXX 4.0264 XXY -3.3089 XYY -2.3884 + YYY -1.4960 XXZ -0.0056 XYZ 0.3561 + YYZ 0.2984 XZZ -2.4136 YZZ -0.8399 + ZZZ 0.5635 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2225 XXXY 10.1665 XXYY -39.6060 + XYYY 4.7469 YYYY -61.0329 XXXZ 6.3475 + XXYZ 1.3960 XYYZ 2.4121 YYYZ 2.2941 + XXZZ -34.0057 XYZZ 2.6311 YYZZ -15.6810 + XZZZ 2.6552 YZZZ 1.1263 ZZZZ -38.6579 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013758 -0.0004891 0.0000696 -0.0009082 -0.0000673 -0.0000182 + 2 0.0020786 -0.0010345 0.0003213 -0.0011489 -0.0001757 -0.0001860 + 3 -0.0013606 -0.0018836 0.0012654 0.0018530 0.0001329 -0.0000331 + 7 8 9 10 + 1 -0.0002255 0.0002456 0.0000668 -0.0000494 + 2 0.0000380 0.0001049 -0.0001646 0.0001669 + 3 0.0000512 -0.0000753 0.0000531 -0.0000031 + Max gradient component = 2.079E-03 + RMS gradient = 8.265E-04 + Gradient time: CPU 5.94 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2456683958 -0.2710649420 -0.0429874977 + 2 C -0.0496063268 0.5612876748 -0.1075166394 + 3 N -1.2972036554 -0.1586718367 0.1371587317 + 4 H 1.9961659545 0.1926339988 0.5952688325 + 5 H 1.6841574796 -0.4316978068 -1.0260990153 + 6 H 1.0351936283 -1.2530051753 0.3828472713 + 7 H -0.1354747712 1.0426979562 -1.0808095705 + 8 H 0.0002652073 1.3705729319 0.6208971699 + 9 H -1.4030401009 -0.9129090983 -0.5309212855 + 10 H -1.2721289581 -0.5914461697 1.0525197435 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147928206 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014399 0.043264 0.071608 0.073048 0.078741 0.081752 + 0.115452 0.133090 0.159454 0.159986 0.160188 0.160349 + 0.188206 0.221898 0.289690 0.344159 0.347413 0.348315 + 0.348840 0.352065 0.372437 0.455193 0.457139 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000425 + Step Taken. Stepsize is 0.008105 + + Maximum Tolerance Cnvgd? + Gradient 0.000282 0.000300 YES + Displacement 0.004918 0.001200 NO + Energy change -0.000033 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006805 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2453725392 -0.2714484263 -0.0431982750 + 2 C -0.0495329438 0.5614150685 -0.1076675416 + 3 N -1.2970161016 -0.1585747343 0.1378600654 + 4 H 1.9960646299 0.1926517415 0.5947749325 + 5 H 1.6842482940 -0.4314493720 -1.0263722602 + 6 H 1.0349172378 -1.2526146965 0.3837315598 + 7 H -0.1336707563 1.0424192707 -1.0813691664 + 8 H -0.0013758408 1.3704030489 0.6210160119 + 9 H -1.4039561086 -0.9118653388 -0.5310697443 + 10 H -1.2710540966 -0.5925390288 1.0526521584 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6870491069 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540973 + N ( 3) 2.551326 1.461124 + H ( 4) 1.089008 2.194056 3.343129 + H ( 5) 1.088505 2.199044 3.212139 1.764894 + H ( 6) 1.090526 2.169841 2.587526 1.748468 1.756228 + H ( 7) 2.169287 1.089284 2.069367 2.840306 2.340971 2.962988 + H ( 8) 2.165927 1.089844 2.061528 2.318956 2.966798 2.830270 + H ( 9) 2.768952 2.045553 1.013089 3.748016 3.164353 2.626990 + H ( 10) 2.763402 2.042074 1.012839 3.391201 3.616919 2.490112 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738732 + H ( 9) 2.394929 2.916039 + H ( 10) 2.919037 2.377296 1.621051 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673224935 3.47E-02 + 2 -134.9318016008 1.34E-02 + 3 -135.0968166247 3.96E-03 + 4 -135.1185719856 2.85E-03 + 5 -135.1476140064 2.88E-04 + 6 -135.1479158233 5.82E-05 + 7 -135.1479305263 8.54E-06 + 8 -135.1479308726 3.11E-06 + 9 -135.1479309098 8.88E-07 + 10 -135.1479309138 1.12E-07 + 11 -135.1479309138 2.74E-08 + 12 -135.1479309137 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.61 s + SCF energy in the final basis set = -135.1479309137 + Total energy in the final basis set = -135.1479309137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.930 4.952 4.974 5.031 5.059 5.084 + 5.142 5.238 5.273 5.314 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.556 12.743 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.415 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.939 0.955 0.972 1.001 1.016 1.045 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.241 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.563 1.596 1.625 1.690 1.721 1.821 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.870 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.228 3.251 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.584 3.636 3.640 3.655 3.690 + 3.739 3.756 3.798 3.857 3.869 3.881 3.898 3.941 + 3.946 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.711 4.807 4.821 + 4.833 4.896 4.930 4.952 4.974 5.031 5.059 5.084 + 5.142 5.238 5.273 5.314 5.342 5.373 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.556 12.743 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333979 0.000000 + 2 C -0.113219 0.000000 + 3 N -0.422662 0.000000 + 4 H 0.101756 0.000000 + 5 H 0.105721 0.000000 + 6 H 0.098334 0.000000 + 7 H 0.112036 0.000000 + 8 H 0.112096 0.000000 + 9 H 0.169531 0.000000 + 10 H 0.170387 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9682 Y -0.8327 Z 0.0905 + Tot 1.2802 + Quadrupole Moments (Debye-Ang) + XX -24.3723 XY 2.2320 YY -20.1506 + XZ -0.0143 YZ -0.0010 ZZ -19.1664 + Octopole Moments (Debye-Ang^2) + XXX 4.0230 XXY -3.3097 XYY -2.3899 + YYY -1.4918 XXZ -0.0248 XYZ 0.3525 + YYZ 0.3029 XZZ -2.4101 YZZ -0.8403 + ZZZ 0.5561 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1744 XXXY 10.1776 XXYY -39.6022 + XYYY 4.7483 YYYY -61.0392 XXXZ 6.3877 + XXYZ 1.3932 XYYZ 2.4136 YYYZ 2.2940 + XXZZ -34.0049 XYZZ 2.6365 YYZZ -15.6790 + XZZZ 2.6766 YZZZ 1.1266 ZZZZ -38.6694 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011421 -0.0004393 0.0001316 -0.0008686 0.0000288 -0.0000093 + 2 0.0016949 -0.0008668 0.0003389 -0.0011172 -0.0000655 -0.0000024 + 3 -0.0014828 -0.0019643 0.0015449 0.0018720 0.0000478 0.0000261 + 7 8 9 10 + 1 0.0000217 -0.0000088 0.0000893 -0.0000876 + 2 0.0000288 0.0000031 -0.0001281 0.0001142 + 3 -0.0000378 -0.0000575 0.0000381 0.0000136 + Max gradient component = 1.964E-03 + RMS gradient = 8.014E-04 + Gradient time: CPU 6.12 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2453725392 -0.2714484263 -0.0431982750 + 2 C -0.0495329438 0.5614150685 -0.1076675416 + 3 N -1.2970161016 -0.1585747343 0.1378600654 + 4 H 1.9960646299 0.1926517415 0.5947749325 + 5 H 1.6842482940 -0.4314493720 -1.0263722602 + 6 H 1.0349172378 -1.2526146965 0.3837315598 + 7 H -0.1336707563 1.0424192707 -1.0813691664 + 8 H -0.0013758408 1.3704030489 0.6210160119 + 9 H -1.4039561086 -0.9118653388 -0.5310697443 + 10 H -1.2710540966 -0.5925390288 1.0526521584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147930914 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014224 0.025440 0.071606 0.073540 0.078237 0.081703 + 0.115459 0.149733 0.159738 0.160092 0.160105 0.160453 + 0.199119 0.226477 0.290636 0.345285 0.347531 0.348352 + 0.348843 0.357423 0.373315 0.455212 0.457343 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000133 + Step Taken. Stepsize is 0.007262 + + Maximum Tolerance Cnvgd? + Gradient 0.000110 0.000300 YES + Displacement 0.004989 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006600 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2452999076 -0.2715937542 -0.0432158613 + 2 C -0.0495059671 0.5614274506 -0.1078271186 + 3 N -1.2969376838 -0.1584507193 0.1383933738 + 4 H 1.9960047970 0.1930559283 0.5944574706 + 5 H 1.6843509203 -0.4318453869 -1.0262647473 + 6 H 1.0349734556 -1.2521427320 0.3849729855 + 7 H -0.1334076415 1.0421233834 -1.0816816323 + 8 H -0.0017041498 1.3702981327 0.6209825442 + 9 H -1.4053802481 -0.9103590409 -0.5317945356 + 10 H -1.2696965370 -0.5941157290 1.0523352614 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6878650061 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540981 + N ( 3) 2.551226 1.461142 + H ( 4) 1.089075 2.193859 3.342906 + H ( 5) 1.088500 2.199177 3.212360 1.764758 + H ( 6) 1.090440 2.169789 2.587426 1.748160 1.756750 + H ( 7) 2.169124 1.089266 2.069725 2.839851 2.340919 2.963081 + H ( 8) 2.166100 1.089826 2.060969 2.318932 2.967141 2.829770 + H ( 9) 2.769988 2.045556 1.013054 3.749052 3.165425 2.629183 + H ( 10) 2.762148 2.042088 1.012836 3.390294 3.615703 2.487946 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738997 + H ( 9) 2.394259 2.915579 + H ( 10) 2.919325 2.377560 1.621076 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673463097 3.47E-02 + 2 -134.9318164855 1.34E-02 + 3 -135.0968233169 3.96E-03 + 4 -135.1185746616 2.85E-03 + 5 -135.1476149803 2.88E-04 + 6 -135.1479168338 5.82E-05 + 7 -135.1479315344 8.53E-06 + 8 -135.1479318804 3.11E-06 + 9 -135.1479319176 8.88E-07 + 10 -135.1479319216 1.11E-07 + 11 -135.1479319216 2.73E-08 + 12 -135.1479319215 6.07E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 26.06 s + SCF energy in the final basis set = -135.1479319215 + Total energy in the final basis set = -135.1479319215 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.690 + 3.739 3.757 3.798 3.857 3.869 3.881 3.898 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.710 4.808 4.821 + 4.833 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.557 12.744 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.291 1.308 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.379 2.398 2.499 2.503 2.538 + 2.594 2.634 2.674 2.680 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.053 + 3.094 3.110 3.149 3.200 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.438 3.479 3.483 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.690 + 3.739 3.757 3.798 3.857 3.869 3.881 3.898 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.448 4.455 4.621 4.705 4.710 4.808 4.821 + 4.833 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.822 5.870 + 6.045 6.074 6.131 6.720 11.557 12.744 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333882 0.000000 + 2 C -0.113244 0.000000 + 3 N -0.422680 0.000000 + 4 H 0.101707 0.000000 + 5 H 0.105689 0.000000 + 6 H 0.098339 0.000000 + 7 H 0.112042 0.000000 + 8 H 0.112119 0.000000 + 9 H 0.169541 0.000000 + 10 H 0.170369 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9679 Y -0.8332 Z 0.0871 + Tot 1.2801 + Quadrupole Moments (Debye-Ang) + XX -24.3710 XY 2.2333 YY -20.1535 + XZ -0.0061 YZ -0.0057 ZZ -19.1649 + Octopole Moments (Debye-Ang^2) + XXX 4.0167 XXY -3.3136 XYY -2.3894 + YYY -1.4889 XXZ -0.0493 XYZ 0.3528 + YYZ 0.3061 XZZ -2.4076 YZZ -0.8434 + ZZZ 0.5453 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1543 XXXY 10.1887 XXYY -39.6004 + XYYY 4.7487 YYYY -61.0427 XXXZ 6.4240 + XXYZ 1.3948 XYYZ 2.4120 YYYZ 2.2925 + XXZZ -34.0095 XYZZ 2.6398 YYZZ -15.6741 + XZZZ 2.6889 YZZZ 1.1292 ZZZZ -38.6786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010656 -0.0004212 0.0001479 -0.0008555 0.0000638 -0.0000004 + 2 0.0015315 -0.0007991 0.0003463 -0.0011107 -0.0000074 0.0000720 + 3 -0.0015846 -0.0020502 0.0016518 0.0018972 0.0000441 0.0000872 + 7 8 9 10 + 1 0.0000812 -0.0000897 0.0000892 -0.0000807 + 2 0.0000110 -0.0000404 -0.0000991 0.0000958 + 3 -0.0000557 -0.0000268 0.0000263 0.0000106 + Max gradient component = 2.050E-03 + RMS gradient = 8.066E-04 + Gradient time: CPU 5.94 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2452999076 -0.2715937542 -0.0432158613 + 2 C -0.0495059671 0.5614274506 -0.1078271186 + 3 N -1.2969376838 -0.1584507193 0.1383933738 + 4 H 1.9960047970 0.1930559283 0.5944574706 + 5 H 1.6843509203 -0.4318453869 -1.0262647473 + 6 H 1.0349734556 -1.2521427320 0.3849729855 + 7 H -0.1334076415 1.0421233834 -1.0816816323 + 8 H -0.0017041498 1.3702981327 0.6209825442 + 9 H -1.4053802481 -0.9103590409 -0.5317945356 + 10 H -1.2696965370 -0.5941157290 1.0523352614 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147931921 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009082 0.014857 0.071624 0.074719 0.081460 0.088452 + 0.115584 0.155248 0.159950 0.160037 0.160401 0.161866 + 0.205425 0.231527 0.290745 0.347126 0.347871 0.348794 + 0.349120 0.358785 0.375169 0.455099 0.457926 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000173 + Step Taken. Stepsize is 0.013147 + + Maximum Tolerance Cnvgd? + Gradient 0.000136 0.000300 YES + Displacement 0.008484 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2453119364 -0.2716785818 -0.0429465425 + 2 C -0.0494615131 0.5614058792 -0.1079260468 + 3 N -1.2968777459 -0.1582390125 0.1393752687 + 4 H 1.9960173779 0.1938557868 0.5941758881 + 5 H 1.6845188735 -0.4324702899 -1.0258006320 + 6 H 1.0352543168 -1.2515574286 0.3867728010 + 7 H -0.1336507069 1.0411742501 -1.0821665594 + 8 H -0.0015004844 1.3706234191 0.6204917257 + 9 H -1.4081486678 -0.9074700327 -0.5332587625 + 10 H -1.2674665335 -0.5972464570 1.0516406003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6872415626 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541003 + N ( 3) 2.551242 1.461196 + H ( 4) 1.089131 2.193633 3.342749 + H ( 5) 1.088466 2.199312 3.212719 1.764551 + H ( 6) 1.090388 2.169832 2.587545 1.747942 1.757217 + H ( 7) 2.169124 1.089225 2.069747 2.839641 2.341057 2.963231 + H ( 8) 2.166067 1.089828 2.060800 2.318524 2.967168 2.829367 + H ( 9) 2.772272 2.045614 1.012998 3.751316 3.167462 2.633453 + H ( 10) 2.760103 2.042206 1.012828 3.389018 3.613465 2.484491 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739266 + H ( 9) 2.392250 2.915392 + H ( 10) 2.919434 2.379301 1.621091 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673025344 3.47E-02 + 2 -134.9318321389 1.34E-02 + 3 -135.0968323119 3.96E-03 + 4 -135.1185782193 2.85E-03 + 5 -135.1476161297 2.88E-04 + 6 -135.1479180678 5.82E-05 + 7 -135.1479327648 8.53E-06 + 8 -135.1479331106 3.11E-06 + 9 -135.1479331477 8.88E-07 + 10 -135.1479331517 1.11E-07 + 11 -135.1479331518 2.72E-08 + 12 -135.1479331516 5.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 26.08 s + SCF energy in the final basis set = -135.1479331516 + Total energy in the final basis set = -135.1479331516 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.307 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.110 3.149 3.199 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.439 3.479 3.482 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.689 + 3.738 3.758 3.798 3.857 3.869 3.881 3.899 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.426 4.447 4.455 4.621 4.705 4.710 4.808 4.821 + 4.834 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.744 13.577 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.476 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.307 + 1.319 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.721 1.820 1.846 + 2.208 2.239 2.289 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.891 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.110 3.149 3.199 3.227 3.252 3.309 3.316 + 3.325 3.345 3.363 3.400 3.430 3.439 3.479 3.482 + 3.505 3.543 3.558 3.585 3.636 3.640 3.656 3.689 + 3.738 3.758 3.798 3.857 3.869 3.881 3.899 3.941 + 3.945 3.964 3.983 4.017 4.069 4.080 4.091 4.121 + 4.151 4.171 4.206 4.257 4.286 4.311 4.339 4.348 + 4.426 4.447 4.455 4.621 4.705 4.710 4.808 4.821 + 4.834 4.896 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.669 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.744 13.577 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333735 0.000000 + 2 C -0.113289 0.000000 + 3 N -0.422709 0.000000 + 4 H 0.101660 0.000000 + 5 H 0.105643 0.000000 + 6 H 0.098324 0.000000 + 7 H 0.112082 0.000000 + 8 H 0.112124 0.000000 + 9 H 0.169597 0.000000 + 10 H 0.170303 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9672 Y -0.8343 Z 0.0804 + Tot 1.2798 + Quadrupole Moments (Debye-Ang) + XX -24.3671 XY 2.2367 YY -20.1574 + XZ 0.0111 YZ -0.0131 ZZ -19.1641 + Octopole Moments (Debye-Ang^2) + XXX 4.0026 XXY -3.3221 XYY -2.3873 + YYY -1.4853 XXZ -0.0954 XYZ 0.3560 + YYZ 0.3094 XZZ -2.4048 YZZ -0.8505 + ZZZ 0.5179 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1367 XXXY 10.2090 XXYY -39.5995 + XYYY 4.7457 YYYY -61.0442 XXXZ 6.4870 + XXYZ 1.3983 XYYZ 2.4067 YYYZ 2.2914 + XXZZ -34.0218 XYZZ 2.6455 YYZZ -15.6662 + XZZZ 2.7052 YZZZ 1.1342 ZZZZ -38.6922 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010071 -0.0003894 0.0001410 -0.0008409 0.0000914 0.0000072 + 2 0.0013897 -0.0007137 0.0003383 -0.0010983 0.0000534 0.0001228 + 3 -0.0016690 -0.0021309 0.0017318 0.0019115 0.0000614 0.0001525 + 7 8 9 10 + 1 0.0001010 -0.0001214 0.0000671 -0.0000631 + 2 -0.0000251 -0.0000635 -0.0000679 0.0000644 + 3 -0.0000642 0.0000036 0.0000064 -0.0000032 + Max gradient component = 2.131E-03 + RMS gradient = 8.111E-04 + Gradient time: CPU 6.06 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2453119364 -0.2716785818 -0.0429465425 + 2 C -0.0494615131 0.5614058792 -0.1079260468 + 3 N -1.2968777459 -0.1582390125 0.1393752687 + 4 H 1.9960173779 0.1938557868 0.5941758881 + 5 H 1.6845188735 -0.4324702899 -1.0258006320 + 6 H 1.0352543168 -1.2515574286 0.3867728010 + 7 H -0.1336507069 1.0411742501 -1.0821665594 + 8 H -0.0015004844 1.3706234191 0.6204917257 + 9 H -1.4081486678 -0.9074700327 -0.5332587625 + 10 H -1.2674665335 -0.5972464570 1.0516406003 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147933152 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005161 0.015050 0.071634 0.074796 0.081489 0.096043 + 0.115584 0.152007 0.159827 0.160064 0.160491 0.161751 + 0.200984 0.227321 0.290376 0.347317 0.347886 0.348821 + 0.349918 0.355949 0.373740 0.455091 0.457791 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000128 + Step Taken. Stepsize is 0.013410 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.008259 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011964 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6863516372 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541028 + N ( 3) 2.551356 1.461200 + H ( 4) 1.089124 2.193600 3.342798 + H ( 5) 1.088443 2.199337 3.212903 1.764446 + H ( 6) 1.090409 2.169955 2.587817 1.748028 1.757177 + H ( 7) 2.169245 1.089192 2.069314 2.839886 2.341179 2.963225 + H ( 8) 2.165949 1.089840 2.061135 2.318237 2.966890 2.829588 + H ( 9) 2.774573 2.045563 1.012946 3.753627 3.169168 2.637489 + H ( 10) 2.758285 2.042325 1.012819 3.388083 3.611207 2.481546 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739283 + H ( 9) 2.389635 2.915520 + H ( 10) 2.919229 2.381843 1.621103 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0672961197 3.47E-02 + 2 -134.9318432825 1.34E-02 + 3 -135.0968384328 3.96E-03 + 4 -135.1185815683 2.85E-03 + 5 -135.1476170259 2.88E-04 + 6 -135.1479189421 5.82E-05 + 7 -135.1479336368 8.53E-06 + 8 -135.1479339823 3.11E-06 + 9 -135.1479340194 8.87E-07 + 10 -135.1479340234 1.11E-07 + 11 -135.1479340234 2.70E-08 + 12 -135.1479340233 5.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.70 s + SCF energy in the final basis set = -135.1479340233 + Total energy in the final basis set = -135.1479340233 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333640 0.000000 + 2 C -0.113330 0.000000 + 3 N -0.422710 0.000000 + 4 H 0.101667 0.000000 + 5 H 0.105601 0.000000 + 6 H 0.098290 0.000000 + 7 H 0.112123 0.000000 + 8 H 0.112108 0.000000 + 9 H 0.169669 0.000000 + 10 H 0.170222 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9662 Y -0.8356 Z 0.0737 + Tot 1.2796 + Quadrupole Moments (Debye-Ang) + XX -24.3625 XY 2.2400 YY -20.1599 + XZ 0.0288 YZ -0.0190 ZZ -19.1651 + Octopole Moments (Debye-Ang^2) + XXX 3.9880 XXY -3.3306 XYY -2.3844 + YYY -1.4833 XXZ -0.1402 XYZ 0.3611 + YYZ 0.3101 XZZ -2.4037 YZZ -0.8588 + ZZZ 0.4844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1263 XXXY 10.2276 XXYY -39.5999 + XYYY 4.7404 YYYY -61.0411 XXXZ 6.5465 + XXYZ 1.4021 XYYZ 2.3987 YYYZ 2.2918 + XXZZ -34.0357 XYZZ 2.6513 YYZZ -15.6600 + XZZZ 2.7166 YZZZ 1.1389 ZZZZ -38.7025 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010160 -0.0003837 0.0001282 -0.0008345 0.0000890 0.0000087 + 2 0.0013896 -0.0006960 0.0003336 -0.0010896 0.0000601 0.0001075 + 3 -0.0016510 -0.0021251 0.0017334 0.0018987 0.0000810 0.0001613 + 7 8 9 10 + 1 0.0000677 -0.0000939 0.0000428 -0.0000403 + 2 -0.0000571 -0.0000451 -0.0000423 0.0000393 + 3 -0.0000593 -0.0000015 -0.0000153 -0.0000222 + Max gradient component = 2.125E-03 + RMS gradient = 8.071E-04 + Gradient time: CPU 5.98 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147934023 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004327 0.015002 0.071630 0.074032 0.081227 0.083684 + 0.115578 0.144597 0.159597 0.160074 0.160276 0.160615 + 0.195657 0.224365 0.290434 0.345683 0.347495 0.348415 + 0.348842 0.354870 0.374028 0.455121 0.457539 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.007663 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.005125 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541028 + N ( 3) 2.551356 1.461200 + H ( 4) 1.089124 2.193600 3.342798 + H ( 5) 1.088443 2.199337 3.212903 1.764446 + H ( 6) 1.090409 2.169955 2.587817 1.748028 1.757177 + H ( 7) 2.169245 1.089192 2.069314 2.839886 2.341179 2.963225 + H ( 8) 2.165949 1.089840 2.061135 2.318237 2.966890 2.829588 + H ( 9) 2.774573 2.045563 1.012946 3.753627 3.169168 2.637489 + H ( 10) 2.758285 2.042325 1.012819 3.388083 3.611207 2.481546 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739283 + H ( 9) 2.389635 2.915520 + H ( 10) 2.919229 2.381843 1.621103 + + Final energy is -135.147934023277 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089192 +H 1 1.089840 2 105.915321 +N 1 1.461200 2 107.565104 3 -114.027867 0 +H 4 1.012819 1 109.955727 2 178.663256 0 +H 4 1.012946 1 110.220621 2 -64.460046 0 +C 1 1.541028 2 109.934080 3 118.368599 0 +H 7 1.088443 1 112.386165 2 14.574297 0 +H 7 1.089124 1 111.879735 2 -107.453609 0 +H 7 1.090409 1 109.918671 2 134.260597 0 +$end + +PES scan, value: -130.0000 energy: -135.1479340233 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541028 + N ( 3) 2.551356 1.461200 + H ( 4) 1.089124 2.193600 3.342798 + H ( 5) 1.088443 2.199337 3.212903 1.764446 + H ( 6) 1.090409 2.169955 2.587817 1.748028 1.757177 + H ( 7) 2.169245 1.089192 2.069314 2.839886 2.341179 2.963225 + H ( 8) 2.165949 1.089840 2.061135 2.318237 2.966890 2.829588 + H ( 9) 2.774573 2.045563 1.012946 3.753627 3.169168 2.637489 + H ( 10) 2.758285 2.042325 1.012819 3.388083 3.611207 2.481546 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739283 + H ( 9) 2.389635 2.915520 + H ( 10) 2.919229 2.381843 1.621103 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0672961175 3.47E-02 + 2 -134.9318432803 1.34E-02 + 3 -135.0968384306 3.96E-03 + 4 -135.1185815661 2.85E-03 + 5 -135.1476170237 2.88E-04 + 6 -135.1479189400 5.82E-05 + 7 -135.1479336346 8.53E-06 + 8 -135.1479339802 3.11E-06 + 9 -135.1479340173 8.87E-07 + 10 -135.1479340213 1.11E-07 + 11 -135.1479340213 2.70E-08 + 12 -135.1479340211 5.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 24.31 s + SCF energy in the final basis set = -135.1479340211 + Total energy in the final basis set = -135.1479340211 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.382 0.416 0.452 + 0.466 0.475 0.508 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.805 0.863 0.879 + 0.938 0.955 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.134 1.155 1.164 1.230 1.242 1.292 1.308 + 1.318 1.335 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.625 1.690 1.720 1.820 1.846 + 2.208 2.239 2.288 2.380 2.398 2.499 2.503 2.538 + 2.594 2.633 2.674 2.681 2.808 2.815 2.841 2.869 + 2.892 2.943 2.956 2.977 3.006 3.014 3.047 3.052 + 3.094 3.111 3.149 3.199 3.227 3.252 3.310 3.316 + 3.324 3.345 3.363 3.399 3.430 3.439 3.479 3.482 + 3.506 3.543 3.558 3.585 3.635 3.640 3.656 3.689 + 3.738 3.759 3.798 3.857 3.869 3.881 3.899 3.940 + 3.945 3.964 3.984 4.017 4.069 4.081 4.091 4.120 + 4.151 4.171 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.455 4.621 4.704 4.710 4.807 4.821 + 4.835 4.895 4.930 4.952 4.974 5.032 5.059 5.083 + 5.142 5.238 5.273 5.314 5.341 5.374 5.382 5.425 + 5.518 5.574 5.670 5.735 5.745 5.802 5.821 5.871 + 6.045 6.074 6.131 6.721 11.557 12.745 13.577 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333640 0.000000 + 2 C -0.113330 0.000000 + 3 N -0.422710 0.000000 + 4 H 0.101667 0.000000 + 5 H 0.105601 0.000000 + 6 H 0.098290 0.000000 + 7 H 0.112123 0.000000 + 8 H 0.112108 0.000000 + 9 H 0.169669 0.000000 + 10 H 0.170222 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9662 Y -0.8356 Z 0.0737 + Tot 1.2796 + Quadrupole Moments (Debye-Ang) + XX -24.3625 XY 2.2400 YY -20.1599 + XZ 0.0288 YZ -0.0190 ZZ -19.1651 + Octopole Moments (Debye-Ang^2) + XXX 3.9880 XXY -3.3306 XYY -2.3844 + YYY -1.4833 XXZ -0.1402 XYZ 0.3611 + YYZ 0.3101 XZZ -2.4037 YZZ -0.8588 + ZZZ 0.4844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1263 XXXY 10.2276 XXYY -39.5999 + XYYY 4.7404 YYYY -61.0411 XXXZ 6.5465 + XXYZ 1.4021 XYYZ 2.3987 YYYZ 2.2918 + XXZZ -34.0357 XYZZ 2.6513 YYZZ -15.6600 + XZZZ 2.7166 YZZZ 1.1389 ZZZZ -38.7025 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010160 -0.0003837 0.0001282 -0.0008345 0.0000890 0.0000087 + 2 0.0013896 -0.0006960 0.0003336 -0.0010896 0.0000601 0.0001075 + 3 -0.0016510 -0.0021251 0.0017334 0.0018987 0.0000810 0.0001613 + 7 8 9 10 + 1 0.0000677 -0.0000939 0.0000428 -0.0000403 + 2 -0.0000571 -0.0000451 -0.0000423 0.0000393 + 3 -0.0000593 -0.0000015 -0.0000153 -0.0000222 + Max gradient component = 2.125E-03 + RMS gradient = 8.071E-04 + Gradient time: CPU 6.01 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454249387 -0.2715972384 -0.0424169777 + 2 C -0.0494436455 0.5613535154 -0.1078119557 + 3 N -1.2968404456 -0.1580350834 0.1403569277 + 4 H 1.9961870265 0.1945838679 0.5941534790 + 5 H 1.6845427767 -0.4330366947 -1.0251793570 + 6 H 1.0356182547 -1.2512427205 0.3880113950 + 7 H -0.1343134058 1.0399164910 -1.0825499902 + 8 H -0.0009611908 1.3714325750 0.6196312276 + 9 H -1.4107395705 -0.9045661729 -0.5347556443 + 10 H -1.2654778852 -0.6004110067 1.0509186360 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147934021 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -130.000 -120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053761 0.071771 0.074938 0.081031 + 0.082790 0.115619 0.136768 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220165 0.284280 0.347654 0.348311 + 0.349062 0.349141 0.349931 0.368145 0.454829 0.455037 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01646202 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01362033 + Step Taken. Stepsize is 0.171937 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171928 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.295630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2507478837 -0.2585698372 -0.0687157798 + 2 C -0.0526392275 0.5599841701 -0.1455245953 + 3 N -1.2874905630 -0.1581433642 0.1618601478 + 4 H 1.9453496114 0.1519812722 0.6627662146 + 5 H 1.7333295950 -0.4209464842 -1.0307249651 + 6 H 1.0094649189 -1.2378330231 0.3459651994 + 7 H -0.1250093793 1.0622713819 -1.1092788751 + 8 H -0.0246544286 1.3512264498 0.6034356446 + 9 H -1.4253961867 -0.9153593581 -0.4966839488 + 10 H -1.2197053706 -0.5862136744 1.0772586983 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7330856536 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541022 + N ( 3) 2.550668 1.461181 + H ( 4) 1.089077 2.193572 3.286083 + H ( 5) 1.088445 2.221596 3.258325 1.800309 + H ( 6) 1.090474 2.145175 2.544726 1.705235 1.756861 + H ( 7) 2.172579 1.089198 2.111059 2.873179 2.378977 2.948771 + H ( 8) 2.160991 1.089857 2.016914 2.307081 2.983553 2.799808 + H ( 9) 2.788598 2.045584 1.012953 3.720950 3.241480 2.596651 + H ( 10) 2.742945 2.042306 1.012815 3.276326 3.631986 2.434871 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739815 + H ( 9) 2.444852 2.882664 + H ( 10) 2.949035 2.325151 1.621093 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17822 function pairs ( 22324 Cartesian) + Smallest overlap matrix eigenvalue = 6.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0690169068 3.47E-02 + 2 -134.9297464804 1.34E-02 + 3 -135.0946739254 3.96E-03 + 4 -135.1164101454 2.85E-03 + 5 -135.1454569970 2.88E-04 + 6 -135.1457591751 5.82E-05 + 7 -135.1457739508 8.59E-06 + 8 -135.1457743035 3.15E-06 + 9 -135.1457743419 8.92E-07 + 10 -135.1457743459 1.18E-07 + 11 -135.1457743460 3.01E-08 + 12 -135.1457743458 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 24.93 s + SCF energy in the final basis set = -135.1457743458 + Total energy in the final basis set = -135.1457743458 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.474 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.306 0.319 0.334 0.365 0.383 0.422 0.451 + 0.466 0.476 0.508 0.509 0.524 0.531 0.532 0.587 + 0.598 0.603 0.608 0.651 0.782 0.806 0.857 0.876 + 0.946 0.966 0.975 1.000 1.011 1.053 1.084 1.098 + 1.115 1.123 1.149 1.159 1.227 1.245 1.293 1.312 + 1.319 1.336 1.345 1.368 1.386 1.401 1.453 1.506 + 1.556 1.569 1.597 1.622 1.692 1.717 1.834 1.845 + 2.207 2.239 2.288 2.371 2.407 2.501 2.506 2.544 + 2.595 2.631 2.671 2.684 2.808 2.820 2.840 2.871 + 2.893 2.942 2.955 2.970 3.004 3.012 3.045 3.054 + 3.096 3.112 3.141 3.208 3.219 3.250 3.297 3.323 + 3.326 3.355 3.363 3.397 3.429 3.443 3.479 3.491 + 3.503 3.539 3.554 3.577 3.627 3.637 3.669 3.698 + 3.737 3.752 3.788 3.847 3.859 3.883 3.895 3.941 + 3.954 3.969 3.981 4.016 4.073 4.094 4.099 4.117 + 4.145 4.177 4.212 4.247 4.282 4.321 4.344 4.354 + 4.424 4.447 4.452 4.618 4.700 4.704 4.810 4.821 + 4.833 4.887 4.929 4.953 4.978 5.043 5.073 5.090 + 5.135 5.227 5.265 5.325 5.352 5.382 5.401 5.421 + 5.518 5.576 5.672 5.719 5.754 5.794 5.845 5.870 + 6.036 6.076 6.143 6.722 11.545 12.780 13.554 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.569 -0.501 + -0.484 -0.474 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.306 0.319 0.334 0.365 0.383 0.422 0.451 + 0.466 0.476 0.508 0.509 0.524 0.531 0.532 0.587 + 0.598 0.603 0.608 0.651 0.782 0.806 0.857 0.876 + 0.946 0.966 0.975 1.000 1.011 1.053 1.084 1.098 + 1.115 1.123 1.149 1.159 1.227 1.245 1.293 1.312 + 1.319 1.336 1.345 1.368 1.386 1.401 1.453 1.506 + 1.556 1.569 1.597 1.622 1.692 1.717 1.834 1.845 + 2.207 2.239 2.288 2.371 2.407 2.501 2.506 2.544 + 2.595 2.631 2.671 2.684 2.808 2.820 2.840 2.871 + 2.893 2.942 2.955 2.970 3.004 3.012 3.045 3.054 + 3.096 3.112 3.141 3.208 3.219 3.250 3.297 3.323 + 3.326 3.355 3.363 3.397 3.429 3.443 3.479 3.491 + 3.503 3.539 3.554 3.577 3.627 3.637 3.669 3.698 + 3.737 3.752 3.788 3.847 3.859 3.883 3.895 3.941 + 3.954 3.969 3.981 4.016 4.073 4.094 4.099 4.117 + 4.145 4.177 4.212 4.247 4.282 4.321 4.344 4.354 + 4.424 4.447 4.452 4.618 4.700 4.704 4.810 4.821 + 4.833 4.887 4.929 4.953 4.978 5.043 5.073 5.090 + 5.135 5.227 5.265 5.325 5.352 5.382 5.401 5.421 + 5.518 5.576 5.672 5.719 5.754 5.794 5.845 5.870 + 6.036 6.076 6.143 6.722 11.545 12.780 13.554 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340940 0.000000 + 2 C -0.111185 0.000000 + 3 N -0.421654 0.000000 + 4 H 0.105948 0.000000 + 5 H 0.108095 0.000000 + 6 H 0.096323 0.000000 + 7 H 0.112788 0.000000 + 8 H 0.111888 0.000000 + 9 H 0.167339 0.000000 + 10 H 0.171397 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9594 Y -0.8475 Z 0.0811 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.4474 XY 2.1310 YY -20.2597 + XZ 0.0895 YZ -0.0939 ZZ -19.0189 + Octopole Moments (Debye-Ang^2) + XXX 3.5548 XXY -3.5694 XYY -2.5768 + YYY -1.5980 XXZ -0.1923 XYZ 0.3772 + YYZ 0.3435 XZZ -2.1268 YZZ -0.8493 + ZZZ 1.2273 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.7356 XXXY 9.5261 XXYY -39.5111 + XYYY 4.8199 YYYY -60.9350 XXXZ 7.9188 + XXYZ 1.5730 XYYZ 2.6113 YYYZ 2.5980 + XXZZ -33.7264 XYZZ 2.5446 YYZZ -15.7196 + XZZZ 3.7513 YZZZ 1.4568 ZZZZ -39.3785 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0055187 -0.0026384 0.0018814 -0.0040112 -0.0010805 0.0004112 + 2 0.0079816 -0.0045045 0.0021996 -0.0051644 -0.0029592 0.0029278 + 3 -0.0083860 -0.0116258 0.0095355 0.0063554 -0.0013030 0.0031554 + 7 8 9 10 + 1 0.0044088 -0.0043347 0.0007130 -0.0008682 + 2 0.0027658 -0.0031920 0.0006783 -0.0007332 + 3 0.0002357 0.0020764 -0.0001900 0.0001465 + Max gradient component = 1.163E-02 + RMS gradient = 4.481E-03 + Gradient time: CPU 6.00 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2507478837 -0.2585698372 -0.0687157798 + 2 C -0.0526392275 0.5599841701 -0.1455245953 + 3 N -1.2874905630 -0.1581433642 0.1618601478 + 4 H 1.9453496114 0.1519812722 0.6627662146 + 5 H 1.7333295950 -0.4209464842 -1.0307249651 + 6 H 1.0094649189 -1.2378330231 0.3459651994 + 7 H -0.1250093793 1.0622713819 -1.1092788751 + 8 H -0.0246544286 1.3512264498 0.6034356446 + 9 H -1.4253961867 -0.9153593581 -0.4966839488 + 10 H -1.2197053706 -0.5862136744 1.0772586983 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145774346 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.149 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955579 0.045010 0.064502 0.071772 0.075524 0.081145 + 0.082952 0.115619 0.148173 0.159999 0.165367 0.220526 + 0.284541 0.347983 0.348639 0.349127 0.349341 0.351073 + 0.368261 0.454897 0.455154 1.049718 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005968 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079615 + Step Taken. Stepsize is 0.091384 + + Maximum Tolerance Cnvgd? + Gradient 0.008684 0.000300 NO + Displacement 0.066833 0.001200 NO + Energy change 0.002160 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079867 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2518223049 -0.2597398026 -0.0634213136 + 2 C -0.0529043878 0.5584281027 -0.1433778939 + 3 N -1.2910757893 -0.1570660372 0.1592478795 + 4 H 1.9445808137 0.1477790596 0.6719400362 + 5 H 1.7398655434 -0.4042658416 -1.0240546716 + 6 H 1.0152136813 -1.2497830736 0.3325255991 + 7 H -0.1410866221 1.0508142351 -1.1099645165 + 8 H -0.0084051705 1.3597563402 0.5956103665 + 9 H -1.4329451354 -0.9180399411 -0.4948163553 + 10 H -1.2210683849 -0.5794855086 1.0766686102 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6763664723 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542110 + N ( 3) 2.554693 1.461705 + H ( 4) 1.089377 2.196207 3.290176 + H ( 5) 1.087148 2.217295 3.263115 1.795288 + H ( 6) 1.092219 2.153367 2.557934 1.712339 1.755087 + H ( 7) 2.180138 1.088352 2.095793 2.888021 2.379626 2.951365 + H ( 8) 2.155287 1.090968 2.033816 2.299754 2.965053 2.815440 + H ( 9) 2.797756 2.051336 1.013414 3.728937 3.257420 2.605385 + H ( 10) 2.741757 2.036656 1.012423 3.273233 3.634676 2.450307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738400 + H ( 9) 2.433864 2.899431 + H ( 10) 2.933531 2.337227 1.621443 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0657381950 3.46E-02 + 2 -134.9301518118 1.34E-02 + 3 -135.0952899770 3.96E-03 + 4 -135.1170142642 2.85E-03 + 5 -135.1460325236 2.88E-04 + 6 -135.1463354846 5.81E-05 + 7 -135.1463502057 8.59E-06 + 8 -135.1463505573 3.15E-06 + 9 -135.1463505958 8.88E-07 + 10 -135.1463505998 1.17E-07 + 11 -135.1463505999 2.99E-08 + 12 -135.1463505997 6.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.54 s + SCF energy in the final basis set = -135.1463505997 + Total energy in the final basis set = -135.1463505997 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.500 + -0.484 -0.473 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.307 0.318 0.337 0.365 0.383 0.420 0.452 + 0.465 0.474 0.508 0.508 0.524 0.530 0.532 0.586 + 0.598 0.603 0.608 0.651 0.783 0.811 0.854 0.877 + 0.947 0.964 0.975 0.997 1.011 1.053 1.084 1.099 + 1.114 1.123 1.150 1.156 1.229 1.242 1.293 1.315 + 1.321 1.337 1.342 1.367 1.384 1.401 1.450 1.508 + 1.554 1.568 1.597 1.622 1.691 1.718 1.835 1.843 + 2.208 2.239 2.287 2.371 2.403 2.502 2.505 2.545 + 2.594 2.633 2.670 2.679 2.806 2.819 2.838 2.874 + 2.894 2.940 2.957 2.970 3.003 3.012 3.044 3.058 + 3.092 3.112 3.143 3.206 3.221 3.249 3.303 3.321 + 3.324 3.350 3.362 3.400 3.429 3.440 3.478 3.493 + 3.505 3.539 3.549 3.578 3.625 3.637 3.665 3.695 + 3.737 3.753 3.792 3.849 3.862 3.883 3.894 3.940 + 3.952 3.967 3.978 4.015 4.075 4.092 4.094 4.114 + 4.153 4.176 4.207 4.251 4.279 4.321 4.344 4.354 + 4.426 4.446 4.451 4.619 4.700 4.705 4.813 4.816 + 4.829 4.887 4.926 4.953 4.979 5.039 5.067 5.086 + 5.136 5.229 5.264 5.325 5.350 5.379 5.393 5.421 + 5.519 5.577 5.670 5.723 5.751 5.800 5.836 5.869 + 6.037 6.075 6.138 6.721 11.528 12.767 13.564 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.500 + -0.484 -0.473 -0.416 -0.397 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.139 0.151 0.194 0.234 + 0.256 0.307 0.318 0.337 0.365 0.383 0.420 0.452 + 0.465 0.474 0.508 0.508 0.524 0.530 0.532 0.586 + 0.598 0.603 0.608 0.651 0.783 0.811 0.854 0.877 + 0.947 0.964 0.975 0.997 1.011 1.053 1.084 1.099 + 1.114 1.123 1.150 1.156 1.229 1.242 1.293 1.315 + 1.321 1.337 1.342 1.367 1.384 1.401 1.450 1.508 + 1.554 1.568 1.597 1.622 1.691 1.718 1.835 1.843 + 2.208 2.239 2.287 2.371 2.403 2.502 2.505 2.545 + 2.594 2.633 2.670 2.679 2.806 2.819 2.838 2.874 + 2.894 2.940 2.957 2.970 3.003 3.012 3.044 3.058 + 3.092 3.112 3.143 3.206 3.221 3.249 3.303 3.321 + 3.324 3.350 3.362 3.400 3.429 3.440 3.478 3.493 + 3.505 3.539 3.549 3.578 3.625 3.637 3.665 3.695 + 3.737 3.753 3.792 3.849 3.862 3.883 3.894 3.940 + 3.952 3.967 3.978 4.015 4.075 4.092 4.094 4.114 + 4.153 4.176 4.207 4.251 4.279 4.321 4.344 4.354 + 4.426 4.446 4.451 4.619 4.700 4.705 4.813 4.816 + 4.829 4.887 4.926 4.953 4.979 5.039 5.067 5.086 + 5.136 5.229 5.264 5.325 5.350 5.379 5.393 5.421 + 5.519 5.577 5.670 5.723 5.751 5.800 5.836 5.869 + 6.037 6.075 6.138 6.721 11.528 12.767 13.564 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340191 0.000000 + 2 C -0.111847 0.000000 + 3 N -0.421724 0.000000 + 4 H 0.105680 0.000000 + 5 H 0.108054 0.000000 + 6 H 0.096329 0.000000 + 7 H 0.113444 0.000000 + 8 H 0.111277 0.000000 + 9 H 0.168488 0.000000 + 10 H 0.170489 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9603 Y -0.8486 Z 0.0792 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.4202 XY 2.1566 YY -20.2424 + XZ 0.1223 YZ -0.0736 ZZ -19.0546 + Octopole Moments (Debye-Ang^2) + XXX 3.6041 XXY -3.5854 XYY -2.5480 + YYY -1.6043 XXZ -0.2421 XYZ 0.3673 + YYZ 0.3265 XZZ -2.1361 YZZ -0.8178 + ZZZ 1.1550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2575 XXXY 9.6968 XXYY -39.5861 + XYYY 4.8645 YYYY -60.7907 XXXZ 7.7182 + XXYZ 1.5743 XYYZ 2.6285 YYYZ 2.6536 + XXZZ -33.8199 XYZZ 2.5628 YYZZ -15.7754 + XZZZ 3.5877 YZZZ 1.4514 ZZZZ -39.2787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0058353 -0.0021258 0.0006613 -0.0032431 -0.0015821 0.0004538 + 2 0.0084283 -0.0041349 0.0013378 -0.0047204 -0.0026077 0.0014203 + 3 -0.0072129 -0.0098092 0.0060589 0.0057682 -0.0004416 0.0030250 + 7 8 9 10 + 1 0.0021070 -0.0019106 -0.0002596 0.0000636 + 2 0.0022284 -0.0018765 -0.0000759 0.0000006 + 3 0.0008487 0.0020940 -0.0001113 -0.0002199 + Max gradient component = 9.809E-03 + RMS gradient = 3.753E-03 + Gradient time: CPU 5.70 s wall 6.64 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2518223049 -0.2597398026 -0.0634213136 + 2 C -0.0529043878 0.5584281027 -0.1433778939 + 3 N -1.2910757893 -0.1570660372 0.1592478795 + 4 H 1.9445808137 0.1477790596 0.6719400362 + 5 H 1.7398655434 -0.4042658416 -1.0240546716 + 6 H 1.0152136813 -1.2497830736 0.3325255991 + 7 H -0.1410866221 1.0508142351 -1.1099645165 + 8 H -0.0084051705 1.3597563402 0.5956103665 + 9 H -1.4329451354 -0.9180399411 -0.4948163553 + 10 H -1.2210683849 -0.5794855086 1.0766686102 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146350600 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938350 0.019785 0.045018 0.071772 0.074482 0.081138 + 0.082893 0.115619 0.145676 0.159889 0.160000 0.203971 + 0.224120 0.286102 0.347903 0.348769 0.349122 0.349480 + 0.359441 0.372617 0.454940 0.457954 1.075454 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00132886 + Step Taken. Stepsize is 0.249860 + + Maximum Tolerance Cnvgd? + Gradient 0.003919 0.000300 NO + Displacement 0.182161 0.001200 NO + Energy change -0.000576 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.205363 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2493451334 -0.2677765118 -0.0518086535 + 2 C -0.0527040847 0.5554203980 -0.1331722814 + 3 N -1.2964818446 -0.1523012722 0.1617266422 + 4 H 1.9394269643 0.1363856644 0.6878428202 + 5 H 1.7554211887 -0.3547653550 -1.0094032772 + 6 H 1.0220501701 -1.2834119979 0.2846525737 + 7 H -0.1621935770 1.0138807509 -1.1136813334 + 8 H 0.0166035510 1.3848173721 0.5726804970 + 9 H -1.4248201388 -0.9218292880 -0.4847368893 + 10 H -1.2426505091 -0.5620222276 1.0862576423 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6399505758 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542597 + N ( 3) 2.557375 1.461102 + H ( 4) 1.089332 2.195049 3.291086 + H ( 5) 1.086585 2.205796 3.275156 1.776438 + H ( 6) 1.093794 2.170479 2.582656 1.737806 1.753510 + H ( 7) 2.182352 1.087921 2.067185 2.903842 2.358244 2.938592 + H ( 8) 2.154230 1.091298 2.062961 2.295451 2.924487 2.865891 + H ( 9) 2.786821 2.046599 1.013193 3.716574 3.272731 2.590343 + H ( 10) 2.755325 2.037562 1.012683 3.282092 3.663766 2.508355 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.735909 + H ( 9) 2.395156 2.918296 + H ( 10) 2.913862 2.374798 1.621934 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0646646023 3.46E-02 + 2 -134.9310089433 1.34E-02 + 3 -135.0961952605 3.96E-03 + 4 -135.1179027686 2.85E-03 + 5 -135.1468861941 2.88E-04 + 6 -135.1471877105 5.80E-05 + 7 -135.1472023541 8.56E-06 + 8 -135.1472027017 3.15E-06 + 9 -135.1472027399 8.82E-07 + 10 -135.1472027439 1.13E-07 + 11 -135.1472027439 2.83E-08 + 12 -135.1472027437 6.37E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.65 s + SCF energy in the final basis set = -135.1472027437 + Total energy in the final basis set = -135.1472027437 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.473 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.114 0.140 0.150 0.196 0.233 + 0.256 0.309 0.316 0.342 0.366 0.384 0.415 0.452 + 0.466 0.472 0.507 0.509 0.522 0.529 0.533 0.586 + 0.596 0.604 0.609 0.649 0.784 0.821 0.848 0.882 + 0.950 0.960 0.975 0.992 1.014 1.057 1.081 1.100 + 1.112 1.123 1.146 1.156 1.230 1.237 1.294 1.318 + 1.328 1.336 1.340 1.366 1.382 1.402 1.445 1.515 + 1.552 1.563 1.595 1.624 1.692 1.717 1.827 1.845 + 2.208 2.240 2.285 2.377 2.397 2.500 2.513 2.539 + 2.593 2.631 2.673 2.675 2.801 2.821 2.833 2.883 + 2.891 2.937 2.964 2.972 3.000 3.012 3.048 3.063 + 3.087 3.110 3.146 3.202 3.227 3.249 3.311 3.315 + 3.318 3.347 3.360 3.407 3.429 3.431 3.479 3.498 + 3.510 3.539 3.544 3.583 3.629 3.635 3.655 3.686 + 3.739 3.753 3.798 3.856 3.873 3.881 3.893 3.941 + 3.951 3.958 3.975 4.011 4.074 4.080 4.089 4.111 + 4.169 4.172 4.202 4.264 4.275 4.316 4.344 4.349 + 4.433 4.445 4.449 4.616 4.702 4.707 4.808 4.816 + 4.828 4.890 4.920 4.963 4.984 5.024 5.056 5.083 + 5.141 5.240 5.262 5.327 5.345 5.372 5.381 5.424 + 5.519 5.582 5.667 5.732 5.745 5.808 5.821 5.868 + 6.044 6.072 6.133 6.718 11.505 12.749 13.611 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.473 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.114 0.140 0.150 0.196 0.233 + 0.256 0.309 0.316 0.342 0.366 0.384 0.415 0.452 + 0.466 0.472 0.507 0.509 0.522 0.529 0.533 0.586 + 0.596 0.604 0.609 0.649 0.784 0.821 0.848 0.882 + 0.950 0.960 0.975 0.992 1.014 1.057 1.081 1.100 + 1.112 1.123 1.146 1.156 1.230 1.237 1.294 1.318 + 1.328 1.336 1.340 1.366 1.382 1.402 1.445 1.515 + 1.552 1.563 1.595 1.624 1.692 1.717 1.827 1.845 + 2.208 2.240 2.285 2.377 2.397 2.500 2.513 2.539 + 2.593 2.631 2.673 2.675 2.801 2.821 2.833 2.883 + 2.891 2.937 2.964 2.972 3.000 3.012 3.048 3.063 + 3.087 3.110 3.146 3.202 3.227 3.249 3.311 3.315 + 3.318 3.347 3.360 3.407 3.429 3.431 3.479 3.498 + 3.510 3.539 3.544 3.583 3.629 3.635 3.655 3.686 + 3.739 3.753 3.798 3.856 3.873 3.881 3.893 3.941 + 3.951 3.958 3.975 4.011 4.074 4.080 4.089 4.111 + 4.169 4.172 4.202 4.264 4.275 4.316 4.344 4.349 + 4.433 4.445 4.449 4.616 4.702 4.707 4.808 4.816 + 4.828 4.890 4.920 4.963 4.984 5.024 5.056 5.083 + 5.141 5.240 5.262 5.327 5.345 5.372 5.381 5.424 + 5.519 5.582 5.667 5.732 5.745 5.808 5.821 5.868 + 6.044 6.072 6.133 6.718 11.505 12.749 13.611 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337215 0.000000 + 2 C -0.113533 0.000000 + 3 N -0.421726 0.000000 + 4 H 0.104423 0.000000 + 5 H 0.106018 0.000000 + 6 H 0.097809 0.000000 + 7 H 0.113766 0.000000 + 8 H 0.110909 0.000000 + 9 H 0.169604 0.000000 + 10 H 0.169944 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9664 Y -0.8431 Z 0.0871 + Tot 1.2854 + Quadrupole Moments (Debye-Ang) + XX -24.3850 XY 2.2152 YY -20.1873 + XZ 0.0690 YZ -0.0224 ZZ -19.1351 + Octopole Moments (Debye-Ang^2) + XXX 3.8460 XXY -3.4765 XYY -2.4378 + YYY -1.6029 XXZ -0.2470 XYZ 0.3609 + YYZ 0.2613 XZZ -2.2360 YZZ -0.7295 + ZZZ 0.8915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.7356 XXXY 10.1544 XXYY -39.7092 + XYYY 5.0147 YYYY -60.4098 XXXZ 7.2296 + XXYZ 1.4352 XYYZ 2.6903 YYYZ 2.7946 + XXZZ -33.8776 XYZZ 2.7283 YYZZ -15.9757 + XZZZ 3.4332 YZZZ 1.3564 ZZZZ -39.0702 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039617 -0.0012336 -0.0004438 -0.0016083 -0.0014660 0.0002252 + 2 0.0064061 -0.0030066 0.0002609 -0.0022480 -0.0016712 -0.0010081 + 3 -0.0032594 -0.0043771 0.0004420 0.0029641 0.0004789 0.0015613 + 7 8 9 10 + 1 -0.0008831 0.0012553 -0.0002099 0.0004026 + 2 0.0009129 0.0000494 -0.0001607 0.0004654 + 3 0.0012273 0.0010294 0.0000382 -0.0001046 + Max gradient component = 6.406E-03 + RMS gradient = 2.072E-03 + Gradient time: CPU 5.95 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2493451334 -0.2677765118 -0.0518086535 + 2 C -0.0527040847 0.5554203980 -0.1331722814 + 3 N -1.2964818446 -0.1523012722 0.1617266422 + 4 H 1.9394269643 0.1363856644 0.6878428202 + 5 H 1.7554211887 -0.3547653550 -1.0094032772 + 6 H 1.0220501701 -1.2834119979 0.2846525737 + 7 H -0.1621935770 1.0138807509 -1.1136813334 + 8 H 0.0166035510 1.3848173721 0.5726804970 + 9 H -1.4248201388 -0.9218292880 -0.4847368893 + 10 H -1.2426505091 -0.5620222276 1.0862576423 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147202744 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.001 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.908446 0.013191 0.045054 0.071780 0.074336 0.081238 + 0.083065 0.115620 0.152404 0.159996 0.160000 0.160813 + 0.208998 0.229043 0.286295 0.348116 0.348804 0.349171 + 0.349519 0.364432 0.374875 0.454945 0.458001 1.124533 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000443 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00035035 + Step Taken. Stepsize is 0.142812 + + Maximum Tolerance Cnvgd? + Gradient 0.003444 0.000300 NO + Displacement 0.099644 0.001200 NO + Energy change -0.000852 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.121486 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2463332633 -0.2742675132 -0.0464756591 + 2 C -0.0518941510 0.5552804349 -0.1272863313 + 3 N -1.2976782387 -0.1497784568 0.1660603121 + 4 H 1.9369671378 0.1261869005 0.6945541159 + 5 H 1.7651180365 -0.3229772090 -1.0012076640 + 6 H 1.0214485775 -1.3003305261 0.2528309163 + 7 H -0.1602031340 0.9922701497 -1.1185863804 + 8 H 0.0176416731 1.3990007006 0.5597634039 + 9 H -1.4188857339 -0.9257380924 -0.4742049513 + 10 H -1.2548505774 -0.5512488554 1.0949099783 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6339642533 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542749 + N ( 3) 2.555908 1.461211 + H ( 4) 1.089249 2.194336 3.289133 + H ( 5) 1.087669 2.199229 3.282260 1.762637 + H ( 6) 1.092228 2.177119 2.590299 1.751641 1.755243 + H ( 7) 2.175289 1.088745 2.061175 2.904428 2.334634 2.921148 + H ( 8) 2.162645 1.090292 2.069731 2.306953 2.907836 2.896243 + H ( 9) 2.776825 2.045100 1.013284 3.705981 3.283128 2.573739 + H ( 10) 2.763223 2.040901 1.012805 3.287386 3.683209 2.540031 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736064 + H ( 9) 2.382911 2.921834 + H ( 10) 2.912090 2.389371 1.621503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0643365506 3.46E-02 + 2 -134.9312880941 1.34E-02 + 3 -135.0964225876 3.96E-03 + 4 -135.1181040942 2.85E-03 + 5 -135.1471070520 2.88E-04 + 6 -135.1474081341 5.80E-05 + 7 -135.1474227854 8.54E-06 + 8 -135.1474231313 3.12E-06 + 9 -135.1474231687 8.84E-07 + 10 -135.1474231727 1.11E-07 + 11 -135.1474231727 2.71E-08 + 12 -135.1474231725 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 26.88 s + SCF energy in the final basis set = -135.1474231725 + Total energy in the final basis set = -135.1474231725 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.232 + 0.256 0.310 0.314 0.344 0.367 0.383 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.648 0.785 0.824 0.847 0.885 + 0.952 0.957 0.974 0.991 1.015 1.058 1.078 1.100 + 1.111 1.122 1.144 1.155 1.229 1.236 1.293 1.319 + 1.330 1.335 1.341 1.366 1.384 1.402 1.443 1.520 + 1.552 1.560 1.595 1.625 1.692 1.717 1.821 1.845 + 2.206 2.239 2.284 2.381 2.396 2.498 2.518 2.534 + 2.591 2.630 2.675 2.677 2.797 2.823 2.830 2.885 + 2.889 2.938 2.964 2.973 2.999 3.012 3.053 3.064 + 3.087 3.109 3.148 3.199 3.228 3.251 3.308 3.314 + 3.317 3.349 3.360 3.408 3.428 3.430 3.480 3.499 + 3.509 3.536 3.548 3.587 3.631 3.634 3.652 3.682 + 3.742 3.751 3.801 3.861 3.877 3.881 3.891 3.941 + 3.949 3.954 3.976 4.010 4.065 4.080 4.089 4.110 + 4.172 4.174 4.202 4.271 4.274 4.313 4.346 4.346 + 4.434 4.442 4.453 4.609 4.706 4.708 4.808 4.814 + 4.831 4.892 4.922 4.966 4.986 5.019 5.048 5.083 + 5.142 5.242 5.264 5.325 5.346 5.366 5.381 5.429 + 5.519 5.584 5.665 5.734 5.744 5.799 5.823 5.867 + 6.044 6.071 6.132 6.717 11.502 12.737 13.630 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.232 + 0.256 0.310 0.314 0.344 0.367 0.383 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.648 0.785 0.824 0.847 0.885 + 0.952 0.957 0.974 0.991 1.015 1.058 1.078 1.100 + 1.111 1.122 1.144 1.155 1.229 1.236 1.293 1.319 + 1.330 1.335 1.341 1.366 1.384 1.402 1.443 1.520 + 1.552 1.560 1.595 1.625 1.692 1.717 1.821 1.845 + 2.206 2.239 2.284 2.381 2.396 2.498 2.518 2.534 + 2.591 2.630 2.675 2.677 2.797 2.823 2.830 2.885 + 2.889 2.938 2.964 2.973 2.999 3.012 3.053 3.064 + 3.087 3.109 3.148 3.199 3.228 3.251 3.308 3.314 + 3.317 3.349 3.360 3.408 3.428 3.430 3.480 3.499 + 3.509 3.536 3.548 3.587 3.631 3.634 3.652 3.682 + 3.742 3.751 3.801 3.861 3.877 3.881 3.891 3.941 + 3.949 3.954 3.976 4.010 4.065 4.080 4.089 4.110 + 4.172 4.174 4.202 4.271 4.274 4.313 4.346 4.346 + 4.434 4.442 4.453 4.609 4.706 4.708 4.808 4.814 + 4.831 4.892 4.922 4.966 4.986 5.019 5.048 5.083 + 5.142 5.242 5.264 5.325 5.346 5.366 5.381 5.429 + 5.519 5.584 5.665 5.734 5.744 5.799 5.823 5.867 + 6.044 6.071 6.132 6.717 11.502 12.737 13.630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335578 0.000000 + 2 C -0.114061 0.000000 + 3 N -0.422283 0.000000 + 4 H 0.103634 0.000000 + 5 H 0.103896 0.000000 + 6 H 0.099632 0.000000 + 7 H 0.113064 0.000000 + 8 H 0.111772 0.000000 + 9 H 0.169745 0.000000 + 10 H 0.170179 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9689 Y -0.8353 Z 0.0948 + Tot 1.2828 + Quadrupole Moments (Debye-Ang) + XX -24.3656 XY 2.2488 YY -20.1469 + XZ 0.0031 YZ -0.0004 ZZ -19.1803 + Octopole Moments (Debye-Ang^2) + XXX 3.9763 XXY -3.3970 XYY -2.3975 + YYY -1.5942 XXZ -0.2392 XYZ 0.3344 + YYZ 0.2231 XZZ -2.2983 YZZ -0.6651 + ZZZ 0.7467 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.6024 XXXY 10.4390 XXYY -39.7427 + XYYY 5.0952 YYYY -60.2004 XXXZ 7.0944 + XXYZ 1.3326 XYYZ 2.7273 YYYZ 2.9045 + XXZZ -33.8969 XYZZ 2.8454 YYZZ -16.1104 + XZZZ 3.4706 YZZZ 1.2881 ZZZZ -39.0077 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016006 -0.0005099 -0.0002662 -0.0006530 -0.0006237 0.0001290 + 2 0.0025894 -0.0010625 -0.0000643 -0.0006347 -0.0007100 -0.0008593 + 3 -0.0007421 -0.0008036 -0.0008071 0.0009337 0.0002985 0.0004526 + 7 8 9 10 + 1 -0.0008425 0.0011967 -0.0001503 0.0001192 + 2 0.0002900 0.0004054 -0.0003257 0.0003716 + 3 0.0005588 0.0001515 0.0000628 -0.0001050 + Max gradient component = 2.589E-03 + RMS gradient = 8.009E-04 + Gradient time: CPU 6.05 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2463332633 -0.2742675132 -0.0464756591 + 2 C -0.0518941510 0.5552804349 -0.1272863313 + 3 N -1.2976782387 -0.1497784568 0.1660603121 + 4 H 1.9369671378 0.1261869005 0.6945541159 + 5 H 1.7651180365 -0.3229772090 -1.0012076640 + 6 H 1.0214485775 -1.3003305261 0.2528309163 + 7 H -0.1602031340 0.9922701497 -1.1185863804 + 8 H 0.0176416731 1.3990007006 0.5597634039 + 9 H -1.4188857339 -0.9257380924 -0.4742049513 + 10 H -1.2548505774 -0.5512488554 1.0949099783 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147423172 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872385 0.011994 0.045058 0.071778 0.073847 0.081051 + 0.082832 0.115648 0.145175 0.159692 0.159997 0.160000 + 0.160438 0.196728 0.222171 0.285881 0.347653 0.348646 + 0.349043 0.349454 0.355626 0.370917 0.454960 0.457380 + 1.171244 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000347 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007140 + Step Taken. Stepsize is 0.048094 + + Maximum Tolerance Cnvgd? + Gradient 0.003000 0.000300 NO + Displacement 0.029444 0.001200 NO + Energy change -0.000220 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044572 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2447057694 -0.2769249796 -0.0450644823 + 2 C -0.0514892017 0.5555980523 -0.1257119673 + 3 N -1.2973923941 -0.1487210005 0.1688153214 + 4 H 1.9374230783 0.1214394079 0.6954430120 + 5 H 1.7685067110 -0.3117564425 -0.9984310171 + 6 H 1.0185814794 -1.3046769408 0.2419553951 + 7 H -0.1547422946 0.9845793765 -1.1216070651 + 8 H 0.0117755475 1.4030491249 0.5560592470 + 9 H -1.4161939829 -0.9261078130 -0.4699433767 + 10 H -1.2571778591 -0.5480812522 1.0988426736 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6460238881 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542634 + N ( 3) 2.554299 1.461193 + H ( 4) 1.089451 2.195122 3.288519 + H ( 5) 1.088342 2.196890 3.284628 1.756531 + H ( 6) 1.090773 2.177350 2.589463 1.756055 1.756940 + H ( 7) 2.169975 1.089263 2.062816 2.902385 2.322616 2.911475 + H ( 8) 2.168820 1.089490 2.066850 2.317341 2.905702 2.905873 + H ( 9) 2.771705 2.043616 1.013142 3.701652 3.286190 2.564809 + H ( 10) 2.764321 2.042383 1.012945 3.288839 3.689061 2.546718 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737069 + H ( 9) 2.380473 2.918347 + H ( 10) 2.914586 2.389930 1.621505 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650049872 3.46E-02 + 2 -134.9314198558 1.34E-02 + 3 -135.0964770281 3.96E-03 + 4 -135.1181393456 2.85E-03 + 5 -135.1471457909 2.87E-04 + 6 -135.1474466912 5.81E-05 + 7 -135.1474613464 8.52E-06 + 8 -135.1474616914 3.10E-06 + 9 -135.1474617284 8.85E-07 + 10 -135.1474617324 1.11E-07 + 11 -135.1474617323 2.67E-08 + 12 -135.1474617321 5.74E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.66 s + SCF energy in the final basis set = -135.1474617321 + Total energy in the final basis set = -135.1474617321 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.236 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.938 2.965 2.973 2.999 3.012 3.054 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.360 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.750 3.802 3.863 3.877 3.882 3.891 3.939 + 3.949 3.954 3.975 4.011 4.061 4.081 4.091 4.109 + 4.172 4.175 4.202 4.272 4.275 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.816 + 4.833 4.892 4.924 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.504 12.736 13.637 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.236 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.938 2.965 2.973 2.999 3.012 3.054 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.360 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.750 3.802 3.863 3.877 3.882 3.891 3.939 + 3.949 3.954 3.975 4.011 4.061 4.081 4.091 4.109 + 4.172 4.175 4.202 4.272 4.275 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.816 + 4.833 4.892 4.924 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.504 12.736 13.637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335083 0.000000 + 2 C -0.114166 0.000000 + 3 N -0.422489 0.000000 + 4 H 0.103366 0.000000 + 5 H 0.102925 0.000000 + 6 H 0.100501 0.000000 + 7 H 0.112613 0.000000 + 8 H 0.112340 0.000000 + 9 H 0.169528 0.000000 + 10 H 0.170465 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9709 Y -0.8319 Z 0.0962 + Tot 1.2822 + Quadrupole Moments (Debye-Ang) + XX -24.3604 XY 2.2559 YY -20.1380 + XZ -0.0255 YZ 0.0010 ZZ -19.1917 + Octopole Moments (Debye-Ang^2) + XXX 4.0428 XXY -3.3577 XYY -2.3925 + YYY -1.5904 XXZ -0.2466 XYZ 0.3161 + YYZ 0.2135 XZZ -2.3204 YZZ -0.6412 + ZZZ 0.6946 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.3670 XXXY 10.5434 XXYY -39.7473 + XYYY 5.1210 YYYY -60.1258 XXXZ 7.1237 + XXYZ 1.2903 XYYZ 2.7370 YYYZ 2.9499 + XXZZ -33.9011 XYZZ 2.8952 YYZZ -16.1535 + XZZZ 3.5282 YZZZ 1.2642 ZZZZ -39.0119 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002881 -0.0001806 -0.0000396 -0.0001313 -0.0000844 0.0000225 + 2 0.0003781 -0.0002786 -0.0000050 -0.0000554 -0.0001377 -0.0002064 + 3 -0.0000067 0.0001468 -0.0005218 0.0001606 0.0001569 0.0000402 + 7 8 9 10 + 1 -0.0001892 0.0003242 0.0000579 -0.0000676 + 2 0.0000607 0.0001568 -0.0001472 0.0002348 + 3 0.0000592 -0.0000876 0.0000626 -0.0000102 + Max gradient component = 5.218E-04 + RMS gradient = 1.864E-04 + Gradient time: CPU 5.93 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2447057694 -0.2769249796 -0.0450644823 + 2 C -0.0514892017 0.5555980523 -0.1257119673 + 3 N -1.2973923941 -0.1487210005 0.1688153214 + 4 H 1.9374230783 0.1214394079 0.6954430120 + 5 H 1.7685067110 -0.3117564425 -0.9984310171 + 6 H 1.0185814794 -1.3046769408 0.2419553951 + 7 H -0.1547422946 0.9845793765 -1.1216070651 + 8 H 0.0117755475 1.4030491249 0.5560592470 + 9 H -1.4161939829 -0.9261078130 -0.4699433767 + 10 H -1.2571778591 -0.5480812522 1.0988426736 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147461732 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013400 0.043159 0.071752 0.072584 0.079693 0.082556 + 0.115440 0.134193 0.158576 0.159997 0.160033 0.160414 + 0.189404 0.220358 0.285452 0.345464 0.348348 0.348999 + 0.349541 0.352533 0.371619 0.454961 0.457121 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000502 + Step Taken. Stepsize is 0.008879 + + Maximum Tolerance Cnvgd? + Gradient 0.000328 0.000300 NO + Displacement 0.005894 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007966 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2444449323 -0.2770076816 -0.0451121113 + 2 C -0.0513344194 0.5559181679 -0.1259946014 + 3 N -1.2970029974 -0.1486994164 0.1696137524 + 4 H 1.9377984971 0.1214119430 0.6948929932 + 5 H 1.7686919033 -0.3120303682 -0.9984348107 + 6 H 1.0173403669 -1.3039806162 0.2427242367 + 7 H -0.1531224444 0.9844261632 -1.1223108671 + 8 H 0.0097896718 1.4029551582 0.5562073592 + 9 H -1.4169520969 -0.9250146099 -0.4701925069 + 10 H -1.2556565602 -0.5495812071 1.0989642966 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6494779609 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542515 + N ( 3) 2.553728 1.461356 + H ( 4) 1.089534 2.195291 3.288285 + H ( 5) 1.088525 2.197039 3.284737 1.756083 + H ( 6) 1.090458 2.176521 2.587703 1.755974 1.757547 + H ( 7) 2.169048 1.089324 2.064341 2.901547 2.321533 2.910345 + H ( 8) 2.169847 1.089315 2.065138 2.319225 2.907202 2.905328 + H ( 9) 2.771938 2.043660 1.013117 3.702267 3.286810 2.564692 + H ( 10) 2.762918 2.042803 1.012970 3.288109 3.688116 2.543380 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737564 + H ( 9) 2.380859 2.916939 + H ( 10) 2.915960 2.389213 1.621487 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650356100 3.46E-02 + 2 -134.9314437255 1.34E-02 + 3 -135.0964851717 3.96E-03 + 4 -135.1181404098 2.85E-03 + 5 -135.1471488873 2.88E-04 + 6 -135.1474499889 5.81E-05 + 7 -135.1474646468 8.52E-06 + 8 -135.1474649918 3.09E-06 + 9 -135.1474650286 8.85E-07 + 10 -135.1474650326 1.11E-07 + 11 -135.1474650326 2.67E-08 + 12 -135.1474650324 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 27.19 s + SCF energy in the final basis set = -135.1474650324 + Total energy in the final basis set = -135.1474650324 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.173 4.175 4.203 4.272 4.276 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.817 + 4.833 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.070 6.132 6.717 11.505 12.736 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.885 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.408 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.682 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.173 4.175 4.203 4.272 4.276 4.311 4.345 4.347 + 4.434 4.441 4.455 4.607 4.707 4.710 4.807 4.817 + 4.833 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.241 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.070 6.132 6.717 11.505 12.736 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335023 0.000000 + 2 C -0.114106 0.000000 + 3 N -0.422575 0.000000 + 4 H 0.103346 0.000000 + 5 H 0.102786 0.000000 + 6 H 0.100592 0.000000 + 7 H 0.112567 0.000000 + 8 H 0.112444 0.000000 + 9 H 0.169457 0.000000 + 10 H 0.170512 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9712 Y -0.8319 Z 0.0933 + Tot 1.2822 + Quadrupole Moments (Debye-Ang) + XX -24.3598 XY 2.2564 YY -20.1403 + XZ -0.0216 YZ -0.0042 ZZ -19.1901 + Octopole Moments (Debye-Ang^2) + XXX 4.0430 XXY -3.3577 XYY -2.3967 + YYY -1.5909 XXZ -0.2669 XYZ 0.3148 + YYZ 0.2167 XZZ -2.3193 YZZ -0.6435 + ZZZ 0.6847 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2747 XXXY 10.5464 XXYY -39.7418 + XYYY 5.1145 YYYY -60.1363 XXXZ 7.1714 + XXYZ 1.2900 XYYZ 2.7353 YYYZ 2.9535 + XXZZ -33.9029 XYZZ 2.8991 YYZZ -16.1505 + XZZZ 3.5497 YZZZ 1.2667 ZZZZ -39.0273 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000569 -0.0000575 0.0000059 -0.0000689 0.0000398 -0.0000256 + 2 0.0000832 -0.0001186 0.0000181 -0.0000433 -0.0000608 -0.0000042 + 3 -0.0000094 -0.0000191 -0.0001990 0.0001349 0.0000824 0.0000445 + 7 8 9 10 + 1 0.0000479 0.0000354 0.0000854 -0.0001193 + 2 0.0000524 0.0000140 -0.0001073 0.0001665 + 3 -0.0000416 -0.0000529 0.0000464 0.0000138 + Max gradient component = 1.990E-04 + RMS gradient = 7.779E-05 + Gradient time: CPU 6.00 s wall 7.17 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2444449323 -0.2770076816 -0.0451121113 + 2 C -0.0513344194 0.5559181679 -0.1259946014 + 3 N -1.2970029974 -0.1486994164 0.1696137524 + 4 H 1.9377984971 0.1214119430 0.6948929932 + 5 H 1.7686919033 -0.3120303682 -0.9984348107 + 6 H 1.0173403669 -1.3039806162 0.2427242367 + 7 H -0.1531224444 0.9844261632 -1.1223108671 + 8 H 0.0097896718 1.4029551582 0.5562073592 + 9 H -1.4169520969 -0.9250146099 -0.4701925069 + 10 H -1.2556565602 -0.5495812071 1.0989642966 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147465032 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013260 0.022903 0.071783 0.073712 0.079476 0.082431 + 0.115424 0.150167 0.159881 0.160009 0.160361 0.161997 + 0.202714 0.225261 0.286832 0.347548 0.348284 0.349280 + 0.349526 0.358984 0.372470 0.455040 0.457748 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000210 + Step Taken. Stepsize is 0.009630 + + Maximum Tolerance Cnvgd? + Gradient 0.000144 0.000300 YES + Displacement 0.006955 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008748 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2443842124 -0.2770044507 -0.0450197902 + 2 C -0.0512536474 0.5560643665 -0.1262357695 + 3 N -1.2967967930 -0.1485503760 0.1703393166 + 4 H 1.9379286859 0.1219969535 0.6945494958 + 5 H 1.7687490187 -0.3128126910 -0.9983189810 + 6 H 1.0170007710 -1.3034034997 0.2442258936 + 7 H -0.1528390465 0.9841088641 -1.1227438506 + 8 H 0.0091253187 1.4029011015 0.5561667315 + 9 H -1.4185963133 -0.9231153725 -0.4711856703 + 10 H -1.2537053533 -0.5517873629 1.0985803648 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6508835912 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542491 + N ( 3) 2.553523 1.461443 + H ( 4) 1.089573 2.195211 3.288076 + H ( 5) 1.088586 2.197245 3.284862 1.755985 + H ( 6) 1.090349 2.176242 2.587045 1.755752 1.757929 + H ( 7) 2.168900 1.089298 2.064854 2.901224 2.321635 2.910300 + H ( 8) 2.170109 1.089243 2.064291 2.319515 2.907985 2.904687 + H ( 9) 2.773183 2.043670 1.013085 3.703709 3.287782 2.566820 + H ( 10) 2.761119 2.042890 1.012960 3.286906 3.686370 2.539873 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737918 + H ( 9) 2.379952 2.916195 + H ( 10) 2.916362 2.389511 1.621493 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650425577 3.46E-02 + 2 -134.9314637926 1.34E-02 + 3 -135.0964951668 3.96E-03 + 4 -135.1181442697 2.85E-03 + 5 -135.1471503524 2.88E-04 + 6 -135.1474516006 5.81E-05 + 7 -135.1474662555 8.52E-06 + 8 -135.1474666004 3.09E-06 + 9 -135.1474666372 8.86E-07 + 10 -135.1474666411 1.11E-07 + 11 -135.1474666411 2.66E-08 + 12 -135.1474666409 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.93 s + SCF energy in the final basis set = -135.1474666409 + Total energy in the final basis set = -135.1474666409 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.683 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.434 4.441 4.456 4.607 4.707 4.710 4.807 4.817 + 4.834 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.506 12.736 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.818 1.845 + 2.207 2.239 2.284 2.381 2.397 2.497 2.519 2.533 + 2.591 2.631 2.676 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.965 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.499 + 3.508 3.536 3.549 3.589 3.632 3.634 3.651 3.683 + 3.742 3.751 3.802 3.863 3.876 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.081 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.434 4.441 4.456 4.607 4.707 4.710 4.807 4.817 + 4.834 4.892 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.363 5.382 5.432 + 5.519 5.585 5.665 5.735 5.744 5.796 5.824 5.867 + 6.045 6.071 6.132 6.717 11.506 12.736 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334989 0.000000 + 2 C -0.114103 0.000000 + 3 N -0.422598 0.000000 + 4 H 0.103340 0.000000 + 5 H 0.102739 0.000000 + 6 H 0.100617 0.000000 + 7 H 0.112583 0.000000 + 8 H 0.112476 0.000000 + 9 H 0.169453 0.000000 + 10 H 0.170481 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9711 Y -0.8327 Z 0.0888 + Tot 1.2823 + Quadrupole Moments (Debye-Ang) + XX -24.3582 XY 2.2578 YY -20.1437 + XZ -0.0105 YZ -0.0098 ZZ -19.1888 + Octopole Moments (Debye-Ang^2) + XXX 4.0354 XXY -3.3629 XYY -2.3971 + YYY -1.5911 XXZ -0.2978 XYZ 0.3166 + YYZ 0.2199 XZZ -2.3165 YZZ -0.6492 + ZZZ 0.6687 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.2287 XXXY 10.5568 XXYY -39.7389 + XYYY 5.1103 YYYY -60.1439 XXXZ 7.2212 + XXYZ 1.2932 XYYZ 2.7320 YYYZ 2.9532 + XXZZ -33.9109 XYZZ 2.9031 YYZZ -16.1443 + XZZZ 3.5645 YZZZ 1.2710 ZZZZ -39.0410 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000181 0.0000108 0.0000137 -0.0000587 0.0000917 -0.0000403 + 2 -0.0000303 -0.0000199 0.0000297 -0.0000523 -0.0000251 0.0000723 + 3 -0.0000443 -0.0001666 -0.0000249 0.0001490 0.0000573 0.0000784 + 7 8 9 10 + 1 0.0001204 -0.0000912 0.0000902 -0.0001186 + 2 0.0000272 -0.0000685 -0.0000712 0.0001382 + 3 -0.0000660 -0.0000146 0.0000240 0.0000077 + Max gradient component = 1.666E-04 + RMS gradient = 7.454E-05 + Gradient time: CPU 5.85 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2443842124 -0.2770044507 -0.0450197902 + 2 C -0.0512536474 0.5560643665 -0.1262357695 + 3 N -1.2967967930 -0.1485503760 0.1703393166 + 4 H 1.9379286859 0.1219969535 0.6945494958 + 5 H 1.7687490187 -0.3128126910 -0.9983189810 + 6 H 1.0170007710 -1.3034034997 0.2442258936 + 7 H -0.1528390465 0.9841088641 -1.1227438506 + 8 H 0.0091253187 1.4029011015 0.5561667315 + 9 H -1.4185963133 -0.9231153725 -0.4711856703 + 10 H -1.2537053533 -0.5517873629 1.0985803648 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147466641 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008050 0.013746 0.071783 0.074840 0.082183 0.084353 + 0.116200 0.153628 0.160000 0.160053 0.160635 0.165070 + 0.210114 0.237537 0.287841 0.348019 0.348932 0.349432 + 0.349649 0.367167 0.377847 0.454950 0.458654 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000290 + Step Taken. Stepsize is 0.018067 + + Maximum Tolerance Cnvgd? + Gradient 0.000188 0.000300 YES + Displacement 0.012240 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016624 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2444220668 -0.2769386907 -0.0445892500 + 2 C -0.0511551330 0.5561522179 -0.1264155450 + 3 N -1.2966304602 -0.1482241766 0.1716844846 + 4 H 1.9380713596 0.1232852241 0.6942642701 + 5 H 1.7687763099 -0.3139432860 -0.9978705121 + 6 H 1.0171227152 -1.3027125650 0.2466954818 + 7 H -0.1531237703 0.9829443041 -1.1233546755 + 8 H 0.0091498052 1.4033262307 0.5555262627 + 9 H -1.4221846784 -0.9192737791 -0.4732586744 + 10 H -1.2504513616 -0.5562179467 1.0976758984 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6503841345 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542484 + N ( 3) 2.553486 1.461581 + H ( 4) 1.089602 2.194974 3.287872 + H ( 5) 1.088605 2.197419 3.285124 1.755890 + H ( 6) 1.090286 2.176191 2.586875 1.755544 1.758292 + H ( 7) 2.168911 1.089237 2.065012 2.901008 2.321931 2.910454 + H ( 8) 2.170098 1.089213 2.063905 2.319158 2.908323 2.904140 + H ( 9) 2.776174 2.043748 1.013032 3.706934 3.289966 2.572077 + H ( 10) 2.758108 2.043056 1.012942 3.284987 3.683171 2.534426 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738302 + H ( 9) 2.377304 2.915748 + H ( 10) 2.916526 2.391722 1.621461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17810 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649597668 3.46E-02 + 2 -134.9314856206 1.34E-02 + 3 -135.0965085004 3.96E-03 + 4 -135.1181497063 2.85E-03 + 5 -135.1471521566 2.88E-04 + 6 -135.1474536272 5.81E-05 + 7 -135.1474682770 8.51E-06 + 8 -135.1474686217 3.09E-06 + 9 -135.1474686584 8.85E-07 + 10 -135.1474686624 1.11E-07 + 11 -135.1474686624 2.65E-08 + 12 -135.1474686622 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 26.13 s + SCF energy in the final basis set = -135.1474686622 + Total energy in the final basis set = -135.1474686622 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.090 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.683 + 3.741 3.752 3.802 3.862 3.877 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.082 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.363 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.884 + 2.889 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.090 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.317 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.683 + 3.741 3.752 3.802 3.862 3.877 3.882 3.892 3.939 + 3.949 3.955 3.975 4.011 4.061 4.082 4.091 4.110 + 4.172 4.176 4.203 4.271 4.276 4.311 4.345 4.347 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.363 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334929 0.000000 + 2 C -0.114096 0.000000 + 3 N -0.422610 0.000000 + 4 H 0.103334 0.000000 + 5 H 0.102694 0.000000 + 6 H 0.100631 0.000000 + 7 H 0.112624 0.000000 + 8 H 0.112472 0.000000 + 9 H 0.169505 0.000000 + 10 H 0.170374 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9704 Y -0.8347 Z 0.0796 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3533 XY 2.2623 YY -20.1490 + XZ 0.0132 YZ -0.0194 ZZ -19.1884 + Octopole Moments (Debye-Ang^2) + XXX 4.0154 XXY -3.3760 XYY -2.3942 + YYY -1.5903 XXZ -0.3590 XYZ 0.3225 + YYZ 0.2237 XZZ -2.3114 YZZ -0.6613 + ZZZ 0.6306 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1871 XXXY 10.5820 XXYY -39.7370 + XYYY 5.1016 YYYY -60.1490 XXXZ 7.3097 + XXYZ 1.2991 XYYZ 2.7246 YYYZ 2.9524 + XXZZ -33.9307 XYZZ 2.9117 YYZZ -16.1335 + XZZZ 3.5856 YZZZ 1.2782 ZZZZ -39.0625 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000645 0.0000940 -0.0000112 -0.0000585 0.0001242 -0.0000457 + 2 -0.0001140 0.0001058 0.0000230 -0.0000578 0.0000124 0.0001156 + 3 -0.0000862 -0.0003166 0.0001347 0.0001690 0.0000555 0.0001243 + 7 8 9 10 + 1 0.0001526 -0.0001571 0.0000650 -0.0000989 + 2 -0.0000234 -0.0001232 -0.0000294 0.0000910 + 3 -0.0000766 0.0000245 -0.0000123 -0.0000164 + Max gradient component = 3.166E-04 + RMS gradient = 1.068E-04 + Gradient time: CPU 5.92 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2444220668 -0.2769386907 -0.0445892500 + 2 C -0.0511551330 0.5561522179 -0.1264155450 + 3 N -1.2966304602 -0.1482241766 0.1716844846 + 4 H 1.9380713596 0.1232852241 0.6942642701 + 5 H 1.7687763099 -0.3139432860 -0.9978705121 + 6 H 1.0171227152 -1.3027125650 0.2466954818 + 7 H -0.1531237703 0.9829443041 -1.1233546755 + 8 H 0.0091498052 1.4033262307 0.5555262627 + 9 H -1.4221846784 -0.9192737791 -0.4732586744 + 10 H -1.2504513616 -0.5562179467 1.0976758984 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147468662 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004986 0.013983 0.071784 0.074912 0.082169 0.087973 + 0.116276 0.152337 0.159998 0.160155 0.160627 0.163779 + 0.207304 0.231783 0.287338 0.347990 0.349071 0.349356 + 0.349860 0.367155 0.372945 0.454939 0.458232 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.015588 + + Maximum Tolerance Cnvgd? + Gradient 0.000211 0.000300 YES + Displacement 0.009497 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014130 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2445665892 -0.2768243922 -0.0439963227 + 2 C -0.0511487671 0.5560691669 -0.1262783473 + 3 N -1.2966150572 -0.1479074153 0.1727927088 + 4 H 1.9382275151 0.1243351533 0.6943182482 + 5 H 1.7686546599 -0.3146201391 -0.9973523760 + 6 H 1.0177233792 -1.3024596512 0.2482953646 + 7 H -0.1538836553 0.9815180874 -1.1236680861 + 8 H 0.0098501647 1.4041922908 0.5544896758 + 9 H -1.4252526060 -0.9159208553 -0.4750864142 + 10 H -1.2481253694 -0.5599847125 1.0968432894 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6490625432 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542518 + N ( 3) 2.553668 1.461579 + H ( 4) 1.089588 2.194856 3.287904 + H ( 5) 1.088570 2.197397 3.285257 1.755900 + H ( 6) 1.090330 2.176447 2.587442 1.755565 1.758227 + H ( 7) 2.169050 1.089196 2.064521 2.901166 2.322086 2.910584 + H ( 8) 2.169914 1.089256 2.064354 2.318669 2.907907 2.904398 + H ( 9) 2.778888 2.043669 1.012985 3.709803 3.291712 2.576980 + H ( 10) 2.755940 2.043124 1.012931 3.283773 3.680601 2.530884 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738297 + H ( 9) 2.374302 2.915900 + H ( 10) 2.916208 2.394711 1.621428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17810 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649397239 3.46E-02 + 2 -134.9314963329 1.34E-02 + 3 -135.0965145833 3.96E-03 + 4 -135.1181536674 2.85E-03 + 5 -135.1471533712 2.88E-04 + 6 -135.1474548313 5.80E-05 + 7 -135.1474694780 8.51E-06 + 8 -135.1474698225 3.09E-06 + 9 -135.1474698593 8.85E-07 + 10 -135.1474698633 1.10E-07 + 11 -135.1474698633 2.64E-08 + 12 -135.1474698631 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.64 s + SCF energy in the final basis set = -135.1474698631 + Total energy in the final basis set = -135.1474698631 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.082 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.238 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.011 3.055 3.064 + 3.089 3.109 3.149 3.199 3.230 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.633 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.082 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.433 4.442 4.456 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.142 5.242 5.267 5.322 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.717 11.506 12.735 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334903 0.000000 + 2 C -0.114089 0.000000 + 3 N -0.422562 0.000000 + 4 H 0.103352 0.000000 + 5 H 0.102687 0.000000 + 6 H 0.100613 0.000000 + 7 H 0.112643 0.000000 + 8 H 0.112421 0.000000 + 9 H 0.169581 0.000000 + 10 H 0.170256 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9694 Y -0.8368 Z 0.0718 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.3479 XY 2.2667 YY -20.1524 + XZ 0.0340 YZ -0.0264 ZZ -19.1898 + Octopole Moments (Debye-Ang^2) + XXX 3.9957 XXY -3.3882 XYY -2.3896 + YYY -1.5886 XXZ -0.4103 XYZ 0.3291 + YYZ 0.2242 XZZ -2.3077 YZZ -0.6728 + ZZZ 0.5920 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1787 XXXY 10.6061 XXYY -39.7382 + XYYY 5.0951 YYYY -60.1450 XXXZ 7.3786 + XXYZ 1.3035 XYYZ 2.7164 YYYZ 2.9516 + XXZZ -33.9492 XYZZ 2.9199 YYZZ -16.1261 + XZZZ 3.5975 YZZZ 1.2830 ZZZZ -39.0762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000281 0.0000878 -0.0000300 -0.0000669 0.0001045 -0.0000340 + 2 -0.0000801 0.0001118 0.0000253 -0.0000586 0.0000097 0.0000823 + 3 -0.0000819 -0.0003117 0.0001413 0.0001746 0.0000762 0.0001331 + 7 8 9 10 + 1 0.0001115 -0.0001119 0.0000344 -0.0000674 + 2 -0.0000591 -0.0000896 -0.0000007 0.0000590 + 3 -0.0000637 0.0000159 -0.0000416 -0.0000421 + Max gradient component = 3.117E-04 + RMS gradient = 9.783E-05 + Gradient time: CPU 6.02 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2445665892 -0.2768243922 -0.0439963227 + 2 C -0.0511487671 0.5560691669 -0.1262783473 + 3 N -1.2966150572 -0.1479074153 0.1727927088 + 4 H 1.9382275151 0.1243351533 0.6943182482 + 5 H 1.7686546599 -0.3146201391 -0.9973523760 + 6 H 1.0177233792 -1.3024596512 0.2482953646 + 7 H -0.1538836553 0.9815180874 -1.1236680861 + 8 H 0.0098501647 1.4041922908 0.5544896758 + 9 H -1.4252526060 -0.9159208553 -0.4750864142 + 10 H -1.2481253694 -0.5599847125 1.0968432894 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147469863 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004679 0.013949 0.071782 0.072683 0.080053 0.082588 + 0.115867 0.145119 0.159773 0.160042 0.160424 0.160728 + 0.198314 0.222736 0.286395 0.346984 0.348420 0.349149 + 0.349570 0.355678 0.373267 0.454959 0.457752 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.006810 + + Maximum Tolerance Cnvgd? + Gradient 0.000129 0.000300 YES + Displacement 0.004542 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005737 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6482574851 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542534 + N ( 3) 2.553846 1.461492 + H ( 4) 1.089552 2.194905 3.288069 + H ( 5) 1.088534 2.197249 3.285167 1.756009 + H ( 6) 1.090412 2.176669 2.588007 1.755728 1.757905 + H ( 7) 2.169105 1.089204 2.064008 2.901412 2.321940 2.910518 + H ( 8) 2.169784 1.089318 2.065040 2.318535 2.907335 2.905021 + H ( 9) 2.779994 2.043562 1.012969 3.710967 3.292192 2.578958 + H ( 10) 2.755447 2.043148 1.012932 3.283690 3.679760 2.530278 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738008 + H ( 9) 2.372792 2.916330 + H ( 10) 2.915895 2.396652 1.621399 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17810 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649816843 3.46E-02 + 2 -134.9314946381 1.34E-02 + 3 -135.0965116821 3.96E-03 + 4 -135.1181538937 2.85E-03 + 5 -135.1471539551 2.88E-04 + 6 -135.1474552399 5.81E-05 + 7 -135.1474698879 8.51E-06 + 8 -135.1474702324 3.09E-06 + 9 -135.1474702692 8.85E-07 + 10 -135.1474702732 1.10E-07 + 11 -135.1474702732 2.64E-08 + 12 -135.1474702730 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.93 s + SCF energy in the final basis set = -135.1474702730 + Total energy in the final basis set = -135.1474702730 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334915 0.000000 + 2 C -0.114070 0.000000 + 3 N -0.422511 0.000000 + 4 H 0.103382 0.000000 + 5 H 0.102700 0.000000 + 6 H 0.100584 0.000000 + 7 H 0.112630 0.000000 + 8 H 0.112370 0.000000 + 9 H 0.169627 0.000000 + 10 H 0.170202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9686 Y -0.8377 Z 0.0689 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3450 XY 2.2688 YY -20.1528 + XZ 0.0417 YZ -0.0281 ZZ -19.1914 + Octopole Moments (Debye-Ang^2) + XXX 3.9857 XXY -3.3936 XYY -2.3871 + YYY -1.5869 XXZ -0.4282 XYZ 0.3327 + YYZ 0.2221 XZZ -2.3070 YZZ -0.6782 + ZZZ 0.5728 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1892 XXXY 10.6151 XXYY -39.7399 + XYYY 5.0919 YYYY -60.1382 XXXZ 7.4008 + XXYZ 1.3047 XYYZ 2.7119 YYYZ 2.9515 + XXZZ -33.9562 XYZZ 2.9233 YYZZ -16.1248 + XZZZ 3.5978 YZZZ 1.2839 ZZZZ -39.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000343 0.0000316 -0.0000276 -0.0000765 0.0000639 -0.0000233 + 2 0.0000205 0.0000310 0.0000313 -0.0000585 -0.0000214 0.0000239 + 3 -0.0000443 -0.0002096 0.0000628 0.0001681 0.0000903 0.0001088 + 7 8 9 10 + 1 0.0000668 -0.0000327 0.0000170 -0.0000536 + 2 -0.0000575 -0.0000174 0.0000017 0.0000463 + 3 -0.0000505 -0.0000249 -0.0000494 -0.0000513 + Max gradient component = 2.096E-04 + RMS gradient = 6.856E-05 + Gradient time: CPU 6.04 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147470273 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005208 0.013494 0.055896 0.071809 0.076114 0.082252 + 0.115856 0.146050 0.159256 0.160012 0.160442 0.160884 + 0.198330 0.221941 0.286446 0.343714 0.348182 0.349172 + 0.349503 0.354674 0.374437 0.454960 0.457767 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001483 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.000796 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542534 + N ( 3) 2.553846 1.461492 + H ( 4) 1.089552 2.194905 3.288069 + H ( 5) 1.088534 2.197249 3.285167 1.756009 + H ( 6) 1.090412 2.176669 2.588007 1.755728 1.757905 + H ( 7) 2.169105 1.089204 2.064008 2.901412 2.321940 2.910518 + H ( 8) 2.169784 1.089318 2.065040 2.318535 2.907335 2.905021 + H ( 9) 2.779994 2.043562 1.012969 3.710967 3.292192 2.578958 + H ( 10) 2.755447 2.043148 1.012932 3.283690 3.679760 2.530278 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738008 + H ( 9) 2.372792 2.916330 + H ( 10) 2.915895 2.396652 1.621399 + + Final energy is -135.147470273015 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089204 +H 1 1.089318 2 105.839590 +N 1 1.461492 2 107.131315 3 -114.154245 0 +H 4 1.012932 1 109.996219 2 179.975420 0 +H 4 1.012969 1 110.028739 2 -63.215999 0 +C 1 1.542534 2 109.817953 3 118.534776 0 +H 7 1.088534 1 112.102708 2 2.697329 0 +H 7 1.089552 1 111.851011 2 -118.078286 0 +H 7 1.090412 1 110.343312 2 122.560139 0 +$end + +PES scan, value: -120.0000 energy: -135.1474702730 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542534 + N ( 3) 2.553846 1.461492 + H ( 4) 1.089552 2.194905 3.288069 + H ( 5) 1.088534 2.197249 3.285167 1.756009 + H ( 6) 1.090412 2.176669 2.588007 1.755728 1.757905 + H ( 7) 2.169105 1.089204 2.064008 2.901412 2.321940 2.910518 + H ( 8) 2.169784 1.089318 2.065040 2.318535 2.907335 2.905021 + H ( 9) 2.779994 2.043562 1.012969 3.710967 3.292192 2.578958 + H ( 10) 2.755447 2.043148 1.012932 3.283690 3.679760 2.530278 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738008 + H ( 9) 2.372792 2.916330 + H ( 10) 2.915895 2.396652 1.621399 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649816824 3.46E-02 + 2 -134.9314946361 1.34E-02 + 3 -135.0965116801 3.96E-03 + 4 -135.1181538917 2.85E-03 + 5 -135.1471539531 2.88E-04 + 6 -135.1474552379 5.81E-05 + 7 -135.1474698859 8.51E-06 + 8 -135.1474702305 3.09E-06 + 9 -135.1474702673 8.85E-07 + 10 -135.1474702713 1.10E-07 + 11 -135.1474702713 2.64E-08 + 12 -135.1474702711 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 24.61 s + SCF energy in the final basis set = -135.1474702711 + Total energy in the final basis set = -135.1474702711 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.198 0.231 + 0.256 0.310 0.313 0.344 0.367 0.384 0.413 0.452 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.207 2.239 2.284 2.381 2.398 2.497 2.519 2.533 + 2.591 2.631 2.675 2.679 2.797 2.823 2.830 2.883 + 2.890 2.939 2.964 2.973 2.999 3.012 3.055 3.064 + 3.089 3.109 3.149 3.199 3.229 3.252 3.307 3.314 + 3.318 3.348 3.361 3.407 3.428 3.431 3.480 3.498 + 3.508 3.536 3.549 3.589 3.632 3.634 3.652 3.682 + 3.741 3.753 3.802 3.862 3.877 3.882 3.892 3.938 + 3.949 3.955 3.976 4.011 4.061 4.081 4.091 4.109 + 4.172 4.176 4.202 4.270 4.277 4.311 4.344 4.348 + 4.432 4.443 4.455 4.608 4.707 4.710 4.807 4.817 + 4.834 4.893 4.925 4.967 4.986 5.020 5.045 5.083 + 5.143 5.242 5.267 5.323 5.347 5.364 5.382 5.432 + 5.519 5.585 5.666 5.735 5.744 5.796 5.824 5.868 + 6.045 6.071 6.132 6.718 11.506 12.735 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334915 0.000000 + 2 C -0.114070 0.000000 + 3 N -0.422511 0.000000 + 4 H 0.103382 0.000000 + 5 H 0.102700 0.000000 + 6 H 0.100584 0.000000 + 7 H 0.112630 0.000000 + 8 H 0.112370 0.000000 + 9 H 0.169627 0.000000 + 10 H 0.170202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9686 Y -0.8377 Z 0.0689 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3450 XY 2.2688 YY -20.1528 + XZ 0.0417 YZ -0.0281 ZZ -19.1914 + Octopole Moments (Debye-Ang^2) + XXX 3.9857 XXY -3.3936 XYY -2.3871 + YYY -1.5869 XXZ -0.4282 XYZ 0.3327 + YYZ 0.2221 XZZ -2.3070 YZZ -0.6782 + ZZZ 0.5728 + Hexadecapole Moments (Debye-Ang^3) + XXXX -199.1892 XXXY 10.6151 XXYY -39.7399 + XYYY 5.0919 YYYY -60.1382 XXXZ 7.4008 + XXYZ 1.3047 XYYZ 2.7119 YYYZ 2.9515 + XXZZ -33.9562 XYZZ 2.9233 YYZZ -16.1248 + XZZZ 3.5978 YZZZ 1.2839 ZZZZ -39.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000343 0.0000316 -0.0000276 -0.0000765 0.0000639 -0.0000233 + 2 0.0000205 0.0000310 0.0000313 -0.0000585 -0.0000214 0.0000239 + 3 -0.0000443 -0.0002096 0.0000628 0.0001681 0.0000903 0.0001088 + 7 8 9 10 + 1 0.0000668 -0.0000327 0.0000170 -0.0000536 + 2 -0.0000575 -0.0000174 0.0000017 0.0000463 + 3 -0.0000505 -0.0000249 -0.0000494 -0.0000513 + Max gradient component = 2.096E-04 + RMS gradient = 6.856E-05 + Gradient time: CPU 5.96 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2446969856 -0.2767048882 -0.0436043958 + 2 C -0.0511915693 0.5559390080 -0.1260014591 + 3 N -1.2966622375 -0.1477953503 0.1731968006 + 4 H 1.9383595532 0.1246602339 0.6945431531 + 5 H 1.7684433429 -0.3147048448 -0.9970991670 + 6 H 1.0182099841 -1.3025582781 0.2485036018 + 7 H -0.1543831641 0.9807225423 -1.1236361133 + 8 H 0.0104878115 1.4049277577 0.5537242426 + 9 H -1.4263670039 -0.9146669229 -0.4757952322 + 10 H -1.2475968494 -0.5614217246 1.0965263098 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147470271 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -120.000 -110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053752 0.071890 0.075004 0.080972 + 0.082611 0.115742 0.136833 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220142 0.282956 0.347651 0.348645 + 0.348916 0.349048 0.349826 0.367782 0.454790 0.454851 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01572266 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01431137 + Step Taken. Stepsize is 0.171945 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.294658 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2508082855 -0.2621571008 -0.0674084749 + 2 C -0.0548643448 0.5535999847 -0.1631852446 + 3 N -1.2863174022 -0.1476706094 0.1939920080 + 4 H 1.8803663593 0.0764823446 0.7548309009 + 5 H 1.8163872731 -0.3013897738 -0.9966435956 + 6 H 0.9975938275 -1.2865834324 0.2073244009 + 7 H -0.1443314592 1.0015391474 -1.1519923201 + 8 H -0.0158744733 1.3858157947 0.5386290953 + 9 H -1.4380445636 -0.9256013197 -0.4368104452 + 10 H -1.2017266491 -0.5456375024 1.1216214158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6940532494 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542535 + N ( 3) 2.553124 1.461449 + H ( 4) 1.089540 2.194428 3.223767 + H ( 5) 1.088530 2.219739 3.326863 1.792915 + H ( 6) 1.090433 2.152027 2.552166 1.713767 1.758001 + H ( 7) 2.172479 1.089217 2.106297 2.931059 2.359274 2.896073 + H ( 8) 2.165082 1.089333 2.020985 2.314482 2.925903 2.877255 + H ( 9) 2.794020 2.043550 1.012970 3.665519 3.360711 2.545104 + H ( 10) 2.740270 2.043121 1.012931 3.165575 3.695364 2.494384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738497 + H ( 9) 2.428796 2.883869 + H ( 10) 2.946381 2.340222 1.621397 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661473578 3.46E-02 + 2 -134.9299911821 1.34E-02 + 3 -135.0950290356 3.96E-03 + 4 -135.1167463699 2.85E-03 + 5 -135.1457739754 2.89E-04 + 6 -135.1460780185 5.81E-05 + 7 -135.1460927076 8.56E-06 + 8 -135.1460930577 3.13E-06 + 9 -135.1460930957 8.90E-07 + 10 -135.1460930998 1.17E-07 + 11 -135.1460930998 2.93E-08 + 12 -135.1460930996 6.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.18 s + SCF energy in the final basis set = -135.1460930996 + Total energy in the final basis set = -135.1460930996 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.149 0.194 0.234 + 0.255 0.306 0.319 0.339 0.365 0.384 0.418 0.452 + 0.466 0.472 0.508 0.509 0.523 0.530 0.532 0.587 + 0.596 0.605 0.606 0.651 0.783 0.824 0.844 0.879 + 0.950 0.962 0.977 0.994 1.013 1.060 1.078 1.098 + 1.107 1.128 1.145 1.161 1.227 1.240 1.292 1.322 + 1.326 1.338 1.347 1.368 1.379 1.402 1.442 1.507 + 1.555 1.561 1.597 1.625 1.692 1.716 1.836 1.845 + 2.208 2.239 2.285 2.375 2.401 2.503 2.517 2.538 + 2.594 2.632 2.670 2.677 2.806 2.824 2.831 2.882 + 2.890 2.938 2.964 2.971 2.998 3.011 3.047 3.064 + 3.088 3.112 3.143 3.205 3.227 3.248 3.304 3.315 + 3.323 3.354 3.357 3.406 3.428 3.432 3.480 3.495 + 3.516 3.535 3.543 3.574 3.625 3.639 3.662 3.692 + 3.743 3.747 3.794 3.850 3.867 3.883 3.896 3.945 + 3.955 3.960 3.975 4.011 4.076 4.087 4.093 4.113 + 4.166 4.179 4.207 4.260 4.270 4.317 4.346 4.350 + 4.431 4.444 4.447 4.621 4.702 4.707 4.796 4.820 + 4.837 4.889 4.921 4.971 4.989 5.023 5.057 5.099 + 5.136 5.208 5.264 5.326 5.366 5.381 5.394 5.417 + 5.521 5.583 5.667 5.720 5.752 5.801 5.835 5.868 + 6.037 6.073 6.142 6.719 11.514 12.757 13.610 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.149 0.194 0.234 + 0.255 0.306 0.319 0.339 0.365 0.384 0.418 0.452 + 0.466 0.472 0.508 0.509 0.523 0.530 0.532 0.587 + 0.596 0.605 0.606 0.651 0.783 0.824 0.844 0.879 + 0.950 0.962 0.977 0.994 1.013 1.060 1.078 1.098 + 1.107 1.128 1.145 1.161 1.227 1.240 1.292 1.322 + 1.326 1.338 1.347 1.368 1.379 1.402 1.442 1.507 + 1.555 1.561 1.597 1.625 1.692 1.716 1.836 1.845 + 2.208 2.239 2.285 2.375 2.401 2.503 2.517 2.538 + 2.594 2.632 2.670 2.677 2.806 2.824 2.831 2.882 + 2.890 2.938 2.964 2.971 2.998 3.011 3.047 3.064 + 3.088 3.112 3.143 3.205 3.227 3.248 3.304 3.315 + 3.323 3.354 3.357 3.406 3.428 3.432 3.480 3.495 + 3.516 3.535 3.543 3.574 3.625 3.639 3.662 3.692 + 3.743 3.747 3.794 3.850 3.867 3.883 3.896 3.945 + 3.955 3.960 3.975 4.011 4.076 4.087 4.093 4.113 + 4.166 4.179 4.207 4.260 4.270 4.317 4.346 4.350 + 4.431 4.444 4.447 4.621 4.702 4.707 4.796 4.820 + 4.837 4.889 4.921 4.971 4.989 5.023 5.057 5.099 + 5.136 5.208 5.264 5.326 5.366 5.381 5.394 5.417 + 5.521 5.583 5.667 5.720 5.752 5.801 5.835 5.868 + 6.037 6.073 6.142 6.719 11.514 12.757 13.610 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339903 0.000000 + 2 C -0.112568 0.000000 + 3 N -0.421676 0.000000 + 4 H 0.107247 0.000000 + 5 H 0.104187 0.000000 + 6 H 0.098240 0.000000 + 7 H 0.113529 0.000000 + 8 H 0.111832 0.000000 + 9 H 0.167361 0.000000 + 10 H 0.171749 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9578 Y -0.8490 Z 0.0762 + Tot 1.2821 + Quadrupole Moments (Debye-Ang) + XX -24.4167 XY 2.1569 YY -20.2684 + XZ 0.0772 YZ -0.1249 ZZ -19.0408 + Octopole Moments (Debye-Ang^2) + XXX 3.5464 XXY -3.6190 XYY -2.5976 + YYY -1.7095 XXZ -0.5375 XYZ 0.3055 + YYZ 0.2686 XZZ -2.0460 YZZ -0.6730 + ZZZ 1.2950 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4955 XXXY 9.9640 XXYY -39.6156 + XYYY 5.1803 YYYY -60.0536 XXXZ 8.4612 + XXYZ 1.3848 XYYZ 2.9367 YYYZ 3.2731 + XXZZ -33.7309 XYZZ 2.7820 YYZZ -16.1870 + XZZZ 4.6200 YZZZ 1.5751 ZZZZ -39.8272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0050511 -0.0026498 0.0013412 -0.0030491 -0.0008327 0.0002535 + 2 0.0068937 -0.0047086 0.0022716 -0.0040644 -0.0029448 0.0026972 + 3 -0.0060619 -0.0100499 0.0076686 0.0042647 -0.0019465 0.0037227 + 7 8 9 10 + 1 0.0043400 -0.0042762 0.0006907 -0.0008687 + 2 0.0028765 -0.0030457 0.0007587 -0.0007342 + 3 0.0000391 0.0024079 -0.0002139 0.0001692 + Max gradient component = 1.005E-02 + RMS gradient = 3.860E-03 + Gradient time: CPU 6.02 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2508082855 -0.2621571008 -0.0674084749 + 2 C -0.0548643448 0.5535999847 -0.1631852446 + 3 N -1.2863174022 -0.1476706094 0.1939920080 + 4 H 1.8803663593 0.0764823446 0.7548309009 + 5 H 1.8163872731 -0.3013897738 -0.9966435956 + 6 H 0.9975938275 -1.2865834324 0.2073244009 + 7 H -0.1443314592 1.0015391474 -1.1519923201 + 8 H -0.0158744733 1.3858157947 0.5386290953 + 9 H -1.4380445636 -0.9256013197 -0.4368104452 + 10 H -1.2017266491 -0.5456375024 1.1216214158 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146093100 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.148 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956995 0.045018 0.065907 0.071892 0.075688 0.081025 + 0.082838 0.115742 0.147975 0.160000 0.165575 0.220158 + 0.282969 0.348161 0.348647 0.348983 0.349296 0.351455 + 0.367807 0.454826 0.455034 1.048136 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005247 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080275 + Step Taken. Stepsize is 0.092386 + + Maximum Tolerance Cnvgd? + Gradient 0.008020 0.000300 NO + Displacement 0.067453 0.001200 NO + Energy change 0.001377 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077860 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2500931383 -0.2636804562 -0.0624335208 + 2 C -0.0548787102 0.5533120510 -0.1610514594 + 3 N -1.2882751168 -0.1472883133 0.1915295522 + 4 H 1.8776401913 0.0701805081 0.7630888908 + 5 H 1.8205386903 -0.2851245179 -0.9874838264 + 6 H 1.0013155216 -1.2963890843 0.1918795320 + 7 H -0.1591883884 0.9909175328 -1.1521218607 + 8 H -0.0001973241 1.3949331532 0.5299410030 + 9 H -1.4424013559 -0.9295304601 -0.4341553107 + 10 H -1.2006497929 -0.5389328804 1.1211647407 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6737044877 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542775 + N ( 3) 2.553695 1.461650 + H ( 4) 1.089388 2.195924 3.224437 + H ( 5) 1.087008 2.214307 3.327731 1.787179 + H ( 6) 1.092269 2.159051 2.561769 1.720970 1.756326 + H ( 7) 2.178878 1.088393 2.091829 2.943545 2.361082 2.895666 + H ( 8) 2.159892 1.090315 2.037674 2.309892 2.905211 2.891458 + H ( 9) 2.798403 2.049055 1.013479 3.668173 3.371678 2.549168 + H ( 10) 2.735472 2.037123 1.012564 3.158339 3.693020 2.507182 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737194 + H ( 9) 2.418725 2.900442 + H ( 10) 2.931368 2.351695 1.621737 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0648114388 3.46E-02 + 2 -134.9305860557 1.34E-02 + 3 -135.0956718907 3.96E-03 + 4 -135.1173698688 2.85E-03 + 5 -135.1463828192 2.88E-04 + 6 -135.1466858571 5.80E-05 + 7 -135.1467005265 8.54E-06 + 8 -135.1467008749 3.12E-06 + 9 -135.1467009126 8.88E-07 + 10 -135.1467009166 1.16E-07 + 11 -135.1467009166 2.89E-08 + 12 -135.1467009164 6.48E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.68 s + SCF energy in the final basis set = -135.1467009164 + Total energy in the final basis set = -135.1467009164 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.150 0.195 0.233 + 0.255 0.306 0.319 0.340 0.365 0.384 0.417 0.452 + 0.466 0.472 0.507 0.509 0.522 0.530 0.533 0.587 + 0.596 0.605 0.607 0.650 0.783 0.820 0.848 0.879 + 0.949 0.962 0.974 0.995 1.014 1.060 1.078 1.099 + 1.108 1.129 1.147 1.159 1.228 1.239 1.293 1.321 + 1.324 1.338 1.344 1.367 1.379 1.403 1.442 1.509 + 1.554 1.562 1.596 1.626 1.691 1.717 1.834 1.845 + 2.209 2.240 2.286 2.375 2.399 2.502 2.516 2.536 + 2.594 2.633 2.670 2.676 2.805 2.823 2.832 2.882 + 2.889 2.937 2.965 2.972 2.999 3.011 3.046 3.063 + 3.087 3.111 3.144 3.205 3.229 3.248 3.310 3.315 + 3.319 3.351 3.356 3.408 3.427 3.431 3.479 3.495 + 3.515 3.536 3.543 3.576 3.625 3.640 3.659 3.690 + 3.742 3.747 3.797 3.852 3.867 3.881 3.898 3.946 + 3.955 3.959 3.974 4.012 4.076 4.086 4.091 4.113 + 4.168 4.176 4.203 4.262 4.271 4.315 4.346 4.349 + 4.430 4.447 4.448 4.620 4.703 4.707 4.797 4.816 + 4.836 4.891 4.917 4.971 4.988 5.018 5.056 5.093 + 5.137 5.213 5.266 5.323 5.366 5.375 5.389 5.417 + 5.520 5.581 5.667 5.726 5.750 5.806 5.827 5.867 + 6.038 6.072 6.138 6.718 11.510 12.749 13.607 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.501 + -0.482 -0.474 -0.417 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.150 0.195 0.233 + 0.255 0.306 0.319 0.340 0.365 0.384 0.417 0.452 + 0.466 0.472 0.507 0.509 0.522 0.530 0.533 0.587 + 0.596 0.605 0.607 0.650 0.783 0.820 0.848 0.879 + 0.949 0.962 0.974 0.995 1.014 1.060 1.078 1.099 + 1.108 1.129 1.147 1.159 1.228 1.239 1.293 1.321 + 1.324 1.338 1.344 1.367 1.379 1.403 1.442 1.509 + 1.554 1.562 1.596 1.626 1.691 1.717 1.834 1.845 + 2.209 2.240 2.286 2.375 2.399 2.502 2.516 2.536 + 2.594 2.633 2.670 2.676 2.805 2.823 2.832 2.882 + 2.889 2.937 2.965 2.972 2.999 3.011 3.046 3.063 + 3.087 3.111 3.144 3.205 3.229 3.248 3.310 3.315 + 3.319 3.351 3.356 3.408 3.427 3.431 3.479 3.495 + 3.515 3.536 3.543 3.576 3.625 3.640 3.659 3.690 + 3.742 3.747 3.797 3.852 3.867 3.881 3.898 3.946 + 3.955 3.959 3.974 4.012 4.076 4.086 4.091 4.113 + 4.168 4.176 4.203 4.262 4.271 4.315 4.346 4.349 + 4.430 4.447 4.448 4.620 4.703 4.707 4.797 4.816 + 4.836 4.891 4.917 4.971 4.988 5.018 5.056 5.093 + 5.137 5.213 5.266 5.323 5.366 5.375 5.389 5.417 + 5.520 5.581 5.667 5.726 5.750 5.806 5.827 5.867 + 6.038 6.072 6.138 6.718 11.510 12.749 13.607 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339138 0.000000 + 2 C -0.112983 0.000000 + 3 N -0.421718 0.000000 + 4 H 0.107019 0.000000 + 5 H 0.104169 0.000000 + 6 H 0.098113 0.000000 + 7 H 0.113919 0.000000 + 8 H 0.111244 0.000000 + 9 H 0.168527 0.000000 + 10 H 0.170849 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9625 Y -0.8465 Z 0.0757 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.3991 XY 2.1802 YY -20.2409 + XZ 0.1090 YZ -0.1001 ZZ -19.0801 + Octopole Moments (Debye-Ang^2) + XXX 3.6164 XXY -3.6148 XYY -2.5684 + YYY -1.7110 XXZ -0.5752 XYZ 0.2961 + YYZ 0.2401 XZZ -2.0546 YZZ -0.6462 + ZZZ 1.2387 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6074 XXXY 10.0888 XXYY -39.6217 + XYYY 5.2184 YYYY -59.9737 XXXZ 8.2836 + XXYZ 1.3802 XYYZ 2.9300 YYYZ 3.3454 + XXZZ -33.7828 XYZZ 2.7835 YYZZ -16.2549 + XZZZ 4.4869 YZZZ 1.5769 ZZZZ -39.7244 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051453 -0.0020701 0.0005394 -0.0024377 -0.0014412 0.0002544 + 2 0.0072522 -0.0038289 0.0011806 -0.0035976 -0.0025865 0.0011121 + 3 -0.0049959 -0.0079238 0.0042920 0.0035687 -0.0009983 0.0035308 + 7 8 9 10 + 1 0.0021872 -0.0019624 -0.0002670 0.0000521 + 2 0.0023393 -0.0017909 -0.0000438 -0.0000365 + 3 0.0006864 0.0021579 -0.0001149 -0.0002029 + Max gradient component = 7.924E-03 + RMS gradient = 3.075E-03 + Gradient time: CPU 5.96 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2500931383 -0.2636804562 -0.0624335208 + 2 C -0.0548787102 0.5533120510 -0.1610514594 + 3 N -1.2882751168 -0.1472883133 0.1915295522 + 4 H 1.8776401913 0.0701805081 0.7630888908 + 5 H 1.8205386903 -0.2851245179 -0.9874838264 + 6 H 1.0013155216 -1.2963890843 0.1918795320 + 7 H -0.1591883884 0.9909175328 -1.1521218607 + 8 H -0.0001973241 1.3949331532 0.5299410030 + 9 H -1.4424013559 -0.9295304601 -0.4341553107 + 10 H -1.2006497929 -0.5389328804 1.1211647407 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146700916 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938268 0.018838 0.045035 0.071889 0.074600 0.081051 + 0.082612 0.115742 0.145861 0.159927 0.160000 0.207489 + 0.220169 0.283636 0.348248 0.348624 0.348991 0.349418 + 0.361843 0.370056 0.454827 0.458151 1.075633 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00149518 + Step Taken. Stepsize is 0.270171 + + Maximum Tolerance Cnvgd? + Gradient 0.004071 0.000300 NO + Displacement 0.195924 0.001200 NO + Energy change -0.000608 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.220540 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2449151462 -0.2730787537 -0.0513636543 + 2 C -0.0540220139 0.5517130779 -0.1503509559 + 3 N -1.2923863281 -0.1428041352 0.1940254941 + 4 H 1.8703570173 0.0534143822 0.7779177318 + 5 H 1.8326075956 -0.2345392001 -0.9637848693 + 6 H 1.0076711276 -1.3245308692 0.1340555972 + 7 H -0.1801456622 0.9519956384 -1.1541673061 + 8 H 0.0260551277 1.4205516495 0.5042160355 + 9 H -1.4301554640 -0.9354659053 -0.4219265110 + 10 H -1.2208996932 -0.5188583518 1.1317361786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6794566518 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541855 + N ( 3) 2.552467 1.460991 + H ( 4) 1.088799 2.193905 3.222170 + H ( 5) 1.085993 2.199827 3.333846 1.765749 + H ( 6) 1.093717 2.174482 2.586569 1.748576 1.753241 + H ( 7) 2.178940 1.088017 2.062351 2.957188 2.344203 2.872803 + H ( 8) 2.159322 1.090757 2.068475 2.312018 2.856219 2.938719 + H ( 9) 2.780661 2.044309 1.013257 3.648410 3.380907 2.530511 + H ( 10) 2.745974 2.037517 1.012832 3.163630 3.714290 2.571187 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.735598 + H ( 9) 2.379330 2.920464 + H ( 10) 2.910659 2.389558 1.622103 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.86E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0662994930 3.46E-02 + 2 -134.9316595365 1.34E-02 + 3 -135.0966209524 3.96E-03 + 4 -135.1183043437 2.85E-03 + 5 -135.1473077444 2.87E-04 + 6 -135.1476074245 5.81E-05 + 7 -135.1476220714 8.50E-06 + 8 -135.1476224152 3.09E-06 + 9 -135.1476224521 8.83E-07 + 10 -135.1476224561 1.11E-07 + 11 -135.1476224561 2.71E-08 + 12 -135.1476224560 5.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 26.43 s + SCF energy in the final basis set = -135.1476224560 + Total energy in the final basis set = -135.1476224560 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.140 0.151 0.195 0.231 + 0.256 0.305 0.320 0.341 0.366 0.383 0.414 0.452 + 0.466 0.473 0.508 0.508 0.521 0.530 0.533 0.587 + 0.597 0.604 0.610 0.649 0.784 0.811 0.858 0.881 + 0.945 0.958 0.970 0.998 1.016 1.053 1.082 1.100 + 1.107 1.132 1.153 1.157 1.229 1.240 1.292 1.314 + 1.323 1.336 1.339 1.366 1.382 1.404 1.446 1.515 + 1.555 1.560 1.595 1.626 1.691 1.719 1.823 1.846 + 2.208 2.240 2.287 2.377 2.396 2.499 2.513 2.532 + 2.593 2.631 2.675 2.678 2.803 2.818 2.836 2.876 + 2.890 2.938 2.960 2.976 3.005 3.010 3.047 3.057 + 3.091 3.109 3.148 3.201 3.229 3.251 3.307 3.315 + 3.323 3.347 3.360 3.404 3.429 3.432 3.479 3.488 + 3.506 3.542 3.551 3.583 3.633 3.638 3.653 3.687 + 3.743 3.747 3.801 3.859 3.869 3.880 3.898 3.946 + 3.947 3.957 3.978 4.013 4.068 4.082 4.089 4.117 + 4.156 4.175 4.203 4.262 4.281 4.312 4.341 4.347 + 4.427 4.449 4.455 4.615 4.705 4.709 4.804 4.817 + 4.832 4.894 4.921 4.963 4.983 5.019 5.055 5.083 + 5.142 5.231 5.269 5.316 5.350 5.372 5.379 5.424 + 5.517 5.577 5.667 5.735 5.745 5.804 5.821 5.867 + 6.045 6.070 6.133 6.718 11.527 12.739 13.602 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.140 0.151 0.195 0.231 + 0.256 0.305 0.320 0.341 0.366 0.383 0.414 0.452 + 0.466 0.473 0.508 0.508 0.521 0.530 0.533 0.587 + 0.597 0.604 0.610 0.649 0.784 0.811 0.858 0.881 + 0.945 0.958 0.970 0.998 1.016 1.053 1.082 1.100 + 1.107 1.132 1.153 1.157 1.229 1.240 1.292 1.314 + 1.323 1.336 1.339 1.366 1.382 1.404 1.446 1.515 + 1.555 1.560 1.595 1.626 1.691 1.719 1.823 1.846 + 2.208 2.240 2.287 2.377 2.396 2.499 2.513 2.532 + 2.593 2.631 2.675 2.678 2.803 2.818 2.836 2.876 + 2.890 2.938 2.960 2.976 3.005 3.010 3.047 3.057 + 3.091 3.109 3.148 3.201 3.229 3.251 3.307 3.315 + 3.323 3.347 3.360 3.404 3.429 3.432 3.479 3.488 + 3.506 3.542 3.551 3.583 3.633 3.638 3.653 3.687 + 3.743 3.747 3.801 3.859 3.869 3.880 3.898 3.946 + 3.947 3.957 3.978 4.013 4.068 4.082 4.089 4.117 + 4.156 4.175 4.203 4.262 4.281 4.312 4.341 4.347 + 4.427 4.449 4.455 4.615 4.705 4.709 4.804 4.817 + 4.832 4.894 4.921 4.963 4.983 5.019 5.055 5.083 + 5.142 5.231 5.269 5.316 5.350 5.372 5.379 5.424 + 5.517 5.577 5.667 5.735 5.745 5.804 5.821 5.867 + 6.045 6.070 6.133 6.718 11.527 12.739 13.602 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336633 0.000000 + 2 C -0.114488 0.000000 + 3 N -0.421929 0.000000 + 4 H 0.105845 0.000000 + 5 H 0.103159 0.000000 + 6 H 0.099036 0.000000 + 7 H 0.113775 0.000000 + 8 H 0.110995 0.000000 + 9 H 0.169854 0.000000 + 10 H 0.170385 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9759 Y -0.8355 Z 0.0893 + Tot 1.2877 + Quadrupole Moments (Debye-Ang) + XX -24.3734 XY 2.2361 YY -20.1664 + XZ 0.0595 YZ -0.0209 ZZ -19.1738 + Octopole Moments (Debye-Ang^2) + XXX 3.9287 XXY -3.4730 XYY -2.4430 + YYY -1.6953 XXZ -0.5241 XYZ 0.2990 + YYZ 0.1294 XZZ -2.1742 YZZ -0.5690 + ZZZ 1.0241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.6299 XXXY 10.5188 XXYY -39.6601 + XYYY 5.3682 YYYY -59.6165 XXXZ 7.8826 + XXYZ 1.2351 XYYZ 2.9340 YYYZ 3.5224 + XXZZ -33.8110 XYZZ 2.9255 YYZZ -16.4753 + XZZZ 4.3930 YZZZ 1.4771 ZZZZ -39.5268 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027552 -0.0008905 -0.0002798 -0.0007104 -0.0015633 0.0001484 + 2 0.0041713 -0.0014940 -0.0003696 -0.0006939 -0.0013667 -0.0013919 + 3 -0.0014940 -0.0015761 -0.0015532 0.0007130 0.0006168 0.0015448 + 7 8 9 10 + 1 -0.0008535 0.0012070 -0.0002387 0.0004255 + 2 0.0007538 0.0001242 -0.0001953 0.0004620 + 3 0.0011571 0.0006579 0.0000812 -0.0001474 + Max gradient component = 4.171E-03 + RMS gradient = 1.303E-03 + Gradient time: CPU 5.92 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2449151462 -0.2730787537 -0.0513636543 + 2 C -0.0540220139 0.5517130779 -0.1503509559 + 3 N -1.2923863281 -0.1428041352 0.1940254941 + 4 H 1.8703570173 0.0534143822 0.7779177318 + 5 H 1.8326075956 -0.2345392001 -0.9637848693 + 6 H 1.0076711276 -1.3245308692 0.1340555972 + 7 H -0.1801456622 0.9519956384 -1.1541673061 + 8 H 0.0260551277 1.4205516495 0.5042160355 + 9 H -1.4301554640 -0.9354659053 -0.4219265110 + 10 H -1.2208996932 -0.5188583518 1.1317361786 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147622456 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.001 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912520 0.014077 0.045050 0.071895 0.074466 0.081111 + 0.082677 0.115742 0.150697 0.159991 0.160000 0.160706 + 0.214489 0.220196 0.283630 0.348367 0.348677 0.349009 + 0.349423 0.367149 0.372679 0.454836 0.458222 1.117561 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000440 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00026210 + Step Taken. Stepsize is 0.115336 + + Maximum Tolerance Cnvgd? + Gradient 0.003407 0.000300 NO + Displacement 0.079533 0.001200 NO + Energy change -0.000922 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.099465 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2418550577 -0.2784249205 -0.0477336568 + 2 C -0.0530146868 0.5518448286 -0.1457087200 + 3 N -1.2932431907 -0.1408129708 0.1977580836 + 4 H 1.8690344183 0.0433855366 0.7822277742 + 5 H 1.8395358138 -0.2108339699 -0.9540586266 + 6 H 1.0064617447 -1.3334396170 0.1051721162 + 7 H -0.1771592435 0.9342586063 -1.1577674961 + 8 H 0.0258680980 1.4310252115 0.4938913513 + 9 H -1.4241187799 -0.9390570866 -0.4126483280 + 10 H -1.2312223785 -0.5095480853 1.1392252427 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6775750522 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541309 + N ( 3) 2.550672 1.461476 + H ( 4) 1.088922 2.194053 3.221108 + H ( 5) 1.087757 2.194734 3.338546 1.755046 + H ( 6) 1.091717 2.177092 2.592214 1.760137 1.753917 + H ( 7) 2.171722 1.088997 2.058852 2.957050 2.328045 2.852793 + H ( 8) 2.166611 1.090077 2.073264 2.325069 2.842825 2.958873 + H ( 9) 2.770743 2.043030 1.013370 3.638376 3.387459 2.516227 + H ( 10) 2.752890 2.041025 1.013002 3.169349 3.728354 2.599095 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736656 + H ( 9) 2.370532 2.922596 + H ( 10) 2.910636 2.400533 1.621727 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.94E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0660274209 3.46E-02 + 2 -134.9317850749 1.34E-02 + 3 -135.0967484905 3.96E-03 + 4 -135.1184304940 2.85E-03 + 5 -135.1474719363 2.87E-04 + 6 -135.1477715419 5.81E-05 + 7 -135.1477862267 8.49E-06 + 8 -135.1477865699 3.07E-06 + 9 -135.1477866063 8.85E-07 + 10 -135.1477866103 1.10E-07 + 11 -135.1477866103 2.63E-08 + 12 -135.1477866101 5.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 26.25 s + SCF energy in the final basis set = -135.1477866101 + Total energy in the final basis set = -135.1477866101 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.320 0.340 0.366 0.382 0.414 0.451 + 0.466 0.475 0.508 0.509 0.521 0.530 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.807 0.862 0.881 + 0.941 0.955 0.970 0.999 1.017 1.049 1.084 1.100 + 1.106 1.133 1.155 1.159 1.229 1.240 1.291 1.310 + 1.322 1.335 1.340 1.367 1.383 1.405 1.449 1.518 + 1.554 1.560 1.595 1.626 1.690 1.720 1.818 1.846 + 2.207 2.239 2.287 2.378 2.396 2.497 2.507 2.534 + 2.592 2.632 2.676 2.681 2.804 2.815 2.838 2.872 + 2.889 2.940 2.957 2.976 3.005 3.011 3.049 3.055 + 3.093 3.108 3.150 3.199 3.230 3.252 3.305 3.314 + 3.325 3.345 3.364 3.400 3.428 3.435 3.479 3.484 + 3.505 3.543 3.556 3.585 3.634 3.638 3.652 3.687 + 3.741 3.749 3.801 3.861 3.871 3.878 3.897 3.940 + 3.945 3.961 3.980 4.014 4.064 4.080 4.090 4.119 + 4.153 4.173 4.203 4.262 4.283 4.310 4.338 4.348 + 4.426 4.447 4.457 4.612 4.706 4.712 4.807 4.817 + 4.830 4.896 4.927 4.955 4.977 5.024 5.054 5.080 + 5.143 5.234 5.271 5.313 5.343 5.369 5.379 5.427 + 5.516 5.575 5.667 5.736 5.744 5.796 5.825 5.866 + 6.045 6.070 6.131 6.718 11.540 12.731 13.592 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.320 0.340 0.366 0.382 0.414 0.451 + 0.466 0.475 0.508 0.509 0.521 0.530 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.807 0.862 0.881 + 0.941 0.955 0.970 0.999 1.017 1.049 1.084 1.100 + 1.106 1.133 1.155 1.159 1.229 1.240 1.291 1.310 + 1.322 1.335 1.340 1.367 1.383 1.405 1.449 1.518 + 1.554 1.560 1.595 1.626 1.690 1.720 1.818 1.846 + 2.207 2.239 2.287 2.378 2.396 2.497 2.507 2.534 + 2.592 2.632 2.676 2.681 2.804 2.815 2.838 2.872 + 2.889 2.940 2.957 2.976 3.005 3.011 3.049 3.055 + 3.093 3.108 3.150 3.199 3.230 3.252 3.305 3.314 + 3.325 3.345 3.364 3.400 3.428 3.435 3.479 3.484 + 3.505 3.543 3.556 3.585 3.634 3.638 3.652 3.687 + 3.741 3.749 3.801 3.861 3.871 3.878 3.897 3.940 + 3.945 3.961 3.980 4.014 4.064 4.080 4.090 4.119 + 4.153 4.173 4.203 4.262 4.283 4.310 4.338 4.348 + 4.426 4.447 4.457 4.612 4.706 4.712 4.807 4.817 + 4.830 4.896 4.927 4.955 4.977 5.024 5.054 5.080 + 5.143 5.234 5.271 5.313 5.343 5.369 5.379 5.427 + 5.516 5.575 5.667 5.736 5.744 5.796 5.825 5.866 + 6.045 6.070 6.131 6.718 11.540 12.731 13.592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335697 0.000000 + 2 C -0.114783 0.000000 + 3 N -0.422532 0.000000 + 4 H 0.105246 0.000000 + 5 H 0.101940 0.000000 + 6 H 0.100391 0.000000 + 7 H 0.113064 0.000000 + 8 H 0.111736 0.000000 + 9 H 0.169927 0.000000 + 10 H 0.170708 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9798 Y -0.8289 Z 0.0984 + Tot 1.2872 + Quadrupole Moments (Debye-Ang) + XX -24.3622 XY 2.2590 YY -20.1311 + XZ 0.0070 YZ 0.0094 ZZ -19.2126 + Octopole Moments (Debye-Ang^2) + XXX 4.0574 XXY -3.4028 XYY -2.4098 + YYY -1.6822 XXZ -0.4786 XYZ 0.2875 + YYZ 0.0798 XZZ -2.2346 YZZ -0.5281 + ZZZ 0.9343 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.4649 XXXY 10.7264 XXYY -39.6729 + XYYY 5.4211 YYYY -59.4359 XXXZ 7.8463 + XXYZ 1.1536 XYYZ 2.9398 YYYZ 3.6193 + XXZZ -33.8366 XYZZ 3.0043 YYZZ -16.5787 + XZZZ 4.4638 YZZZ 1.4187 ZZZZ -39.5201 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003117 -0.0000294 -0.0002471 0.0002863 -0.0007063 0.0001054 + 2 0.0004589 0.0002321 -0.0006298 0.0008153 -0.0006018 -0.0008455 + 3 0.0003654 0.0012350 -0.0022235 -0.0006407 0.0004548 0.0003896 + 7 8 9 10 + 1 -0.0006564 0.0009372 -0.0001275 0.0001261 + 2 0.0002134 0.0003825 -0.0003275 0.0003023 + 3 0.0004597 0.0000196 0.0000679 -0.0001276 + Max gradient component = 2.224E-03 + RMS gradient = 6.452E-04 + Gradient time: CPU 5.96 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2418550577 -0.2784249205 -0.0477336568 + 2 C -0.0530146868 0.5518448286 -0.1457087200 + 3 N -1.2932431907 -0.1408129708 0.1977580836 + 4 H 1.8690344183 0.0433855366 0.7822277742 + 5 H 1.8395358138 -0.2108339699 -0.9540586266 + 6 H 1.0064617447 -1.3334396170 0.1051721162 + 7 H -0.1771592435 0.9342586063 -1.1577674961 + 8 H 0.0258680980 1.4310252115 0.4938913513 + 9 H -1.4241187799 -0.9390570866 -0.4126483280 + 10 H -1.2312223785 -0.5095480853 1.1392252427 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147786610 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012990 0.044975 0.071889 0.073871 0.080870 0.082594 + 0.115778 0.142469 0.159197 0.159992 0.160000 0.160393 + 0.197370 0.220494 0.283423 0.347596 0.348566 0.349109 + 0.349401 0.352850 0.369210 0.454836 0.457697 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004871 + Step Taken. Stepsize is 0.038354 + + Maximum Tolerance Cnvgd? + Gradient 0.001421 0.000300 NO + Displacement 0.023070 0.001200 NO + Energy change -0.000164 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036574 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2407407322 -0.2806223162 -0.0468599819 + 2 C -0.0525689005 0.5516336958 -0.1444573625 + 3 N -1.2934701663 -0.1396401078 0.1999964953 + 4 H 1.8701167322 0.0393278089 0.7825406424 + 5 H 1.8425516718 -0.2021846298 -0.9511638895 + 6 H 1.0048564698 -1.3354218319 0.0957176089 + 7 H -0.1725154864 0.9275209457 -1.1600347730 + 8 H 0.0210236109 1.4332851771 0.4911849471 + 9 H -1.4224071698 -0.9390299582 -0.4091234396 + 10 H -1.2343306407 -0.5064712508 1.1425574932 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6803334677 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541047 + N ( 3) 2.550106 1.461624 + H ( 4) 1.089214 2.195109 3.221749 + H ( 5) 1.089080 2.193285 3.341215 1.750663 + H ( 6) 1.090216 2.176422 2.592889 1.763615 1.755540 + H ( 7) 2.167040 1.089530 2.060354 2.955475 2.319560 2.843243 + H ( 8) 2.171332 1.089388 2.070454 2.333913 2.841319 2.964804 + H ( 9) 2.767145 2.041711 1.013250 3.635651 3.390679 2.510697 + H ( 10) 2.755304 2.042683 1.013155 3.172555 3.734095 2.607104 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737752 + H ( 9) 2.368567 2.919234 + H ( 10) 2.913025 2.400595 1.621787 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0662243858 3.46E-02 + 2 -134.9318158709 1.34E-02 + 3 -135.0967681269 3.96E-03 + 4 -135.1184492498 2.85E-03 + 5 -135.1474990903 2.87E-04 + 6 -135.1477989485 5.82E-05 + 7 -135.1478136419 8.49E-06 + 8 -135.1478139848 3.06E-06 + 9 -135.1478140208 8.86E-07 + 10 -135.1478140248 1.10E-07 + 11 -135.1478140248 2.62E-08 + 12 -135.1478140247 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.74 s + SCF energy in the final basis set = -135.1478140247 + Total energy in the final basis set = -135.1478140247 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.863 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.553 1.561 1.595 1.626 1.690 1.721 1.815 1.846 + 2.208 2.239 2.288 2.379 2.396 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.055 + 3.092 3.109 3.150 3.198 3.231 3.252 3.305 3.314 + 3.325 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.557 3.585 3.634 3.640 3.652 3.688 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.937 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.426 4.447 4.458 4.612 4.706 4.714 4.806 4.819 + 4.830 4.898 4.929 4.953 4.974 5.025 5.054 5.080 + 5.142 5.234 5.273 5.310 5.342 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.729 13.590 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.863 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.553 1.561 1.595 1.626 1.690 1.721 1.815 1.846 + 2.208 2.239 2.288 2.379 2.396 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.055 + 3.092 3.109 3.150 3.198 3.231 3.252 3.305 3.314 + 3.325 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.557 3.585 3.634 3.640 3.652 3.688 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.937 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.426 4.447 4.458 4.612 4.706 4.714 4.806 4.819 + 4.830 4.898 4.929 4.953 4.974 5.025 5.054 5.080 + 5.142 5.234 5.273 5.310 5.342 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.729 13.590 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335331 0.000000 + 2 C -0.114907 0.000000 + 3 N -0.422776 0.000000 + 4 H 0.105025 0.000000 + 5 H 0.101202 0.000000 + 6 H 0.101135 0.000000 + 7 H 0.112704 0.000000 + 8 H 0.112205 0.000000 + 9 H 0.169738 0.000000 + 10 H 0.171006 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9807 Y -0.8270 Z 0.1010 + Tot 1.2868 + Quadrupole Moments (Debye-Ang) + XX -24.3558 XY 2.2651 YY -20.1264 + XZ -0.0152 YZ 0.0148 ZZ -19.2225 + Octopole Moments (Debye-Ang^2) + XXX 4.1092 XXY -3.3734 XYY -2.4038 + YYY -1.6757 XXZ -0.4660 XYZ 0.2758 + YYZ 0.0675 XZZ -2.2587 YZZ -0.5115 + ZZZ 0.9025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.3732 XXXY 10.8277 XXYY -39.6885 + XYYY 5.4414 YYYY -59.3421 XXXZ 7.8956 + XXYZ 1.1172 XYYZ 2.9452 YYYZ 3.6528 + XXZZ -33.8597 XYZZ 3.0439 YYZZ -16.6070 + XZZZ 4.5230 YZZZ 1.3957 ZZZZ -39.5461 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010308 0.0003501 -0.0002115 0.0008258 -0.0000646 0.0000452 + 2 -0.0015296 0.0007698 -0.0004809 0.0013454 -0.0001438 -0.0001155 + 3 0.0010066 0.0019170 -0.0018932 -0.0011113 0.0001271 0.0000546 + 7 8 9 10 + 1 -0.0001139 0.0001735 0.0000817 -0.0000554 + 2 0.0000153 0.0001260 -0.0001563 0.0001697 + 3 0.0000020 -0.0001185 0.0000410 -0.0000253 + Max gradient component = 1.917E-03 + RMS gradient = 7.437E-04 + Gradient time: CPU 5.98 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2407407322 -0.2806223162 -0.0468599819 + 2 C -0.0525689005 0.5516336958 -0.1444573625 + 3 N -1.2934701663 -0.1396401078 0.1999964953 + 4 H 1.8701167322 0.0393278089 0.7825406424 + 5 H 1.8425516718 -0.2021846298 -0.9511638895 + 6 H 1.0048564698 -1.3354218319 0.0957176089 + 7 H -0.1725154864 0.9275209457 -1.1600347730 + 8 H 0.0210236109 1.4332851771 0.4911849471 + 9 H -1.4224071698 -0.9390299582 -0.4091234396 + 10 H -1.2343306407 -0.5064712508 1.1425574932 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147814025 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013783 0.043344 0.071686 0.072383 0.079736 0.082138 + 0.115658 0.133932 0.158363 0.159992 0.160004 0.160478 + 0.191160 0.220660 0.283178 0.344642 0.348466 0.349020 + 0.349411 0.350386 0.369670 0.454838 0.457209 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000250 + Step Taken. Stepsize is 0.006294 + + Maximum Tolerance Cnvgd? + Gradient 0.000190 0.000300 YES + Displacement 0.003733 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005181 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2406008899 -0.2808042559 -0.0468950598 + 2 C -0.0524250739 0.5517043659 -0.1446605243 + 3 N -1.2932843390 -0.1395133776 0.2005824513 + 4 H 1.8703609393 0.0393917943 0.7822212456 + 5 H 1.8429403681 -0.2018214786 -0.9510293731 + 6 H 1.0043120478 -1.3352330046 0.0960252165 + 7 H -0.1714331344 0.9270569462 -1.1605943830 + 8 H 0.0198288164 1.4331355703 0.4911902629 + 9 H -1.4233224359 -0.9381684070 -0.4092215613 + 10 H -1.2335812252 -0.5073506202 1.1427394657 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6812089763 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540956 + N ( 3) 2.549859 1.461748 + H ( 4) 1.089292 2.195149 3.221640 + H ( 5) 1.089270 2.193272 3.341556 1.750170 + H ( 6) 1.089990 2.176041 2.592224 1.763661 1.756201 + H ( 7) 2.166355 1.089575 2.061292 2.954895 2.318617 2.842433 + H ( 8) 2.171960 1.089242 2.069286 2.334885 2.841974 2.964663 + H ( 9) 2.767652 2.041831 1.013223 3.636414 3.391789 2.511243 + H ( 10) 2.754656 2.043068 1.013177 3.172280 3.733926 2.605603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738128 + H ( 9) 2.368724 2.918306 + H ( 10) 2.913937 2.400217 1.621786 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661907694 3.46E-02 + 2 -134.9318300105 1.34E-02 + 3 -135.0967726320 3.96E-03 + 4 -135.1184487650 2.85E-03 + 5 -135.1475005901 2.87E-04 + 6 -135.1478006123 5.82E-05 + 7 -135.1478153069 8.48E-06 + 8 -135.1478156498 3.06E-06 + 9 -135.1478156857 8.86E-07 + 10 -135.1478156897 1.10E-07 + 11 -135.1478156898 2.62E-08 + 12 -135.1478156896 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.72 s + SCF energy in the final basis set = -135.1478156896 + Total energy in the final basis set = -135.1478156896 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.231 3.252 3.305 3.314 + 3.324 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.974 5.025 5.053 5.080 + 5.142 5.234 5.273 5.310 5.343 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.728 13.591 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.971 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.335 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.871 + 2.888 2.941 2.956 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.231 3.252 3.305 3.314 + 3.324 3.344 3.365 3.399 3.428 3.435 3.478 3.484 + 3.505 3.543 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.262 4.283 4.309 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.974 5.025 5.053 5.080 + 5.142 5.234 5.273 5.310 5.343 5.367 5.380 5.429 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.866 + 6.045 6.070 6.131 6.718 11.547 12.728 13.591 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335277 0.000000 + 2 C -0.114872 0.000000 + 3 N -0.422873 0.000000 + 4 H 0.104995 0.000000 + 5 H 0.101077 0.000000 + 6 H 0.101245 0.000000 + 7 H 0.112678 0.000000 + 8 H 0.112279 0.000000 + 9 H 0.169700 0.000000 + 10 H 0.171049 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9804 Y -0.8272 Z 0.0991 + Tot 1.2865 + Quadrupole Moments (Debye-Ang) + XX -24.3533 XY 2.2671 YY -20.1283 + XZ -0.0124 YZ 0.0112 ZZ -19.2222 + Octopole Moments (Debye-Ang^2) + XXX 4.1046 XXY -3.3738 XYY -2.4056 + YYY -1.6752 XXZ -0.4789 XYZ 0.2744 + YYZ 0.0701 XZZ -2.2598 YZZ -0.5118 + ZZZ 0.8958 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.3246 XXXY 10.8429 XXYY -39.6872 + XYYY 5.4376 YYYY -59.3391 XXXZ 7.9294 + XXYZ 1.1151 XYYZ 2.9463 YYYZ 3.6559 + XXZZ -33.8665 XYZZ 3.0500 YYZZ -16.6054 + XZZZ 4.5388 YZZZ 1.3966 ZZZZ -39.5593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012531 0.0004646 -0.0001883 0.0008910 0.0000481 0.0000192 + 2 -0.0018049 0.0008952 -0.0004577 0.0013814 -0.0000448 0.0000184 + 3 0.0010002 0.0018077 -0.0017036 -0.0011381 0.0000705 0.0000848 + 7 8 9 10 + 1 0.0000401 -0.0000162 0.0000933 -0.0000988 + 2 -0.0000020 0.0000183 -0.0001277 0.0001238 + 3 -0.0000719 -0.0000892 0.0000374 0.0000020 + Max gradient component = 1.808E-03 + RMS gradient = 7.603E-04 + Gradient time: CPU 6.04 s wall 6.74 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2406008899 -0.2808042559 -0.0468950598 + 2 C -0.0524250739 0.5517043659 -0.1446605243 + 3 N -1.2932843390 -0.1395133776 0.2005824513 + 4 H 1.8703609393 0.0393917943 0.7822212456 + 5 H 1.8429403681 -0.2018214786 -0.9510293731 + 6 H 1.0043120478 -1.3352330046 0.0960252165 + 7 H -0.1714331344 0.9270569462 -1.1605943830 + 8 H 0.0198288164 1.4331355703 0.4911902629 + 9 H -1.4233224359 -0.9381684070 -0.4092215613 + 10 H -1.2335812252 -0.5073506202 1.1427394657 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147815690 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013838 0.021719 0.071884 0.073962 0.079180 0.081981 + 0.115578 0.150279 0.159267 0.160000 0.160424 0.162208 + 0.208002 0.220685 0.284775 0.347329 0.348620 0.348913 + 0.349425 0.361614 0.369671 0.454994 0.458219 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.007515 + + Maximum Tolerance Cnvgd? + Gradient 0.000106 0.000300 YES + Displacement 0.005039 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006744 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6819128964 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540957 + N ( 3) 2.549738 1.461802 + H ( 4) 1.089338 2.195068 3.221460 + H ( 5) 1.089314 2.193433 3.341787 1.749933 + H ( 6) 1.089898 2.175903 2.591839 1.763546 1.756612 + H ( 7) 2.166271 1.089553 2.061619 2.954682 2.318732 2.842446 + H ( 8) 2.172149 1.089180 2.068625 2.334936 2.842466 2.964298 + H ( 9) 2.768790 2.041886 1.013191 3.637770 3.392894 2.513045 + H ( 10) 2.753343 2.043140 1.013162 3.171339 3.732822 2.603040 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738424 + H ( 9) 2.367970 2.917747 + H ( 10) 2.914186 2.400453 1.621811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661870499 3.46E-02 + 2 -134.9318488167 1.34E-02 + 3 -135.0967811734 3.96E-03 + 4 -135.1184517897 2.85E-03 + 5 -135.1475014747 2.87E-04 + 6 -135.1478015719 5.82E-05 + 7 -135.1478162637 8.48E-06 + 8 -135.1478166064 3.05E-06 + 9 -135.1478166423 8.87E-07 + 10 -135.1478166463 1.10E-07 + 11 -135.1478166463 2.62E-08 + 12 -135.1478166462 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 26.06 s + SCF energy in the final basis set = -135.1478166462 + Total energy in the final basis set = -135.1478166462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335281 0.000000 + 2 C -0.114857 0.000000 + 3 N -0.422904 0.000000 + 4 H 0.104987 0.000000 + 5 H 0.101034 0.000000 + 6 H 0.101299 0.000000 + 7 H 0.112688 0.000000 + 8 H 0.112299 0.000000 + 9 H 0.169703 0.000000 + 10 H 0.171032 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9799 Y -0.8279 Z 0.0956 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3505 XY 2.2691 YY -20.1312 + XZ -0.0035 YZ 0.0069 ZZ -19.2219 + Octopole Moments (Debye-Ang^2) + XXX 4.0960 XXY -3.3782 XYY -2.4056 + YYY -1.6752 XXZ -0.5029 XYZ 0.2756 + YYZ 0.0730 XZZ -2.2584 YZZ -0.5158 + ZZZ 0.8842 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.2865 XXXY 10.8576 XXYY -39.6860 + XYYY 5.4342 YYYY -59.3414 XXXZ 7.9671 + XXYZ 1.1169 XYYZ 2.9455 YYYZ 3.6562 + XXZZ -33.8755 XYZZ 3.0554 YYZZ -16.6011 + XZZZ 4.5505 YZZZ 1.3993 ZZZZ -39.5711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013307 0.0005160 -0.0001762 0.0009141 0.0001000 0.0000077 + 2 -0.0019338 0.0009731 -0.0004523 0.0013890 0.0000050 0.0000795 + 3 0.0009522 0.0016953 -0.0015914 -0.0011376 0.0000685 0.0001265 + 7 8 9 10 + 1 0.0000876 -0.0001096 0.0000938 -0.0001025 + 2 -0.0000267 -0.0000466 -0.0000985 0.0001114 + 3 -0.0000890 -0.0000526 0.0000256 0.0000026 + Max gradient component = 1.934E-03 + RMS gradient = 7.625E-04 + Gradient time: CPU 6.03 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147816646 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007371 0.013999 0.071929 0.075504 0.081578 0.087117 + 0.116522 0.154271 0.159994 0.160122 0.160864 0.165373 + 0.220288 0.225069 0.284916 0.348251 0.348749 0.349417 + 0.349476 0.368574 0.376054 0.454835 0.459636 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000186 + Step Taken. Stepsize is 0.015156 + + Maximum Tolerance Cnvgd? + Gradient 0.000137 0.000300 YES + Displacement 0.009735 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540957 + N ( 3) 2.549738 1.461802 + H ( 4) 1.089338 2.195068 3.221460 + H ( 5) 1.089314 2.193433 3.341787 1.749933 + H ( 6) 1.089898 2.175903 2.591839 1.763546 1.756612 + H ( 7) 2.166271 1.089553 2.061619 2.954682 2.318732 2.842446 + H ( 8) 2.172149 1.089180 2.068625 2.334936 2.842466 2.964298 + H ( 9) 2.768790 2.041886 1.013191 3.637770 3.392894 2.513045 + H ( 10) 2.753343 2.043140 1.013162 3.171339 3.732822 2.603040 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738424 + H ( 9) 2.367970 2.917747 + H ( 10) 2.914186 2.400453 1.621811 + + Final energy is -135.147816646152 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089180 +H 1 1.089553 2 105.861218 +N 1 1.461802 2 107.471345 3 113.975529 0 +H 4 1.013162 1 109.958107 2 66.761031 0 +H 4 1.013191 1 109.850986 2 -176.551899 0 +C 1 1.540957 2 110.168856 3 -118.515949 0 +H 7 1.089314 1 111.859787 2 107.456896 0 +H 7 1.089338 1 111.990242 2 -12.500929 0 +H 7 1.089898 1 110.423371 2 -132.955366 0 +$end + +PES scan, value: -110.0000 energy: -135.1478166462 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540957 + N ( 3) 2.549738 1.461802 + H ( 4) 1.089338 2.195068 3.221460 + H ( 5) 1.089314 2.193433 3.341787 1.749933 + H ( 6) 1.089898 2.175903 2.591839 1.763546 1.756612 + H ( 7) 2.166271 1.089553 2.061619 2.954682 2.318732 2.842446 + H ( 8) 2.172149 1.089180 2.068625 2.334936 2.842466 2.964298 + H ( 9) 2.768790 2.041886 1.013191 3.637770 3.392894 2.513045 + H ( 10) 2.753343 2.043140 1.013162 3.171339 3.732822 2.603040 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738424 + H ( 9) 2.367970 2.917747 + H ( 10) 2.914186 2.400453 1.621811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0661870482 3.46E-02 + 2 -134.9318488150 1.34E-02 + 3 -135.0967811717 3.96E-03 + 4 -135.1184517880 2.85E-03 + 5 -135.1475014730 2.87E-04 + 6 -135.1478015702 5.82E-05 + 7 -135.1478162619 8.48E-06 + 8 -135.1478166047 3.05E-06 + 9 -135.1478166406 8.87E-07 + 10 -135.1478166446 1.10E-07 + 11 -135.1478166446 2.62E-08 + 12 -135.1478166444 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.60 s + SCF energy in the final basis set = -135.1478166444 + Total energy in the final basis set = -135.1478166444 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.611 0.647 0.784 0.806 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.047 1.084 1.100 + 1.106 1.133 1.154 1.161 1.230 1.240 1.291 1.308 + 1.323 1.336 1.340 1.367 1.383 1.405 1.450 1.520 + 1.552 1.561 1.595 1.626 1.690 1.721 1.815 1.845 + 2.208 2.238 2.288 2.379 2.397 2.496 2.505 2.535 + 2.592 2.633 2.676 2.681 2.804 2.814 2.838 2.872 + 2.887 2.941 2.957 2.975 3.004 3.011 3.050 3.056 + 3.092 3.109 3.151 3.198 3.232 3.252 3.304 3.314 + 3.324 3.344 3.365 3.400 3.428 3.435 3.478 3.485 + 3.505 3.542 3.556 3.585 3.634 3.640 3.652 3.689 + 3.740 3.751 3.801 3.861 3.871 3.878 3.897 3.936 + 3.945 3.963 3.980 4.015 4.062 4.079 4.091 4.120 + 4.154 4.172 4.203 4.263 4.283 4.308 4.337 4.348 + 4.425 4.447 4.458 4.612 4.706 4.715 4.805 4.820 + 4.830 4.898 4.929 4.954 4.975 5.025 5.053 5.080 + 5.142 5.233 5.273 5.310 5.343 5.367 5.380 5.428 + 5.516 5.575 5.667 5.737 5.743 5.794 5.826 5.867 + 6.045 6.070 6.131 6.718 11.548 12.728 13.592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335281 0.000000 + 2 C -0.114857 0.000000 + 3 N -0.422904 0.000000 + 4 H 0.104987 0.000000 + 5 H 0.101034 0.000000 + 6 H 0.101299 0.000000 + 7 H 0.112688 0.000000 + 8 H 0.112299 0.000000 + 9 H 0.169703 0.000000 + 10 H 0.171032 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9799 Y -0.8279 Z 0.0956 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3505 XY 2.2691 YY -20.1312 + XZ -0.0035 YZ 0.0069 ZZ -19.2219 + Octopole Moments (Debye-Ang^2) + XXX 4.0960 XXY -3.3782 XYY -2.4056 + YYY -1.6752 XXZ -0.5029 XYZ 0.2756 + YYZ 0.0730 XZZ -2.2584 YZZ -0.5158 + ZZZ 0.8842 + Hexadecapole Moments (Debye-Ang^3) + XXXX -198.2865 XXXY 10.8576 XXYY -39.6860 + XYYY 5.4342 YYYY -59.3414 XXXZ 7.9671 + XXYZ 1.1169 XYYZ 2.9455 YYYZ 3.6562 + XXZZ -33.8755 XYZZ 3.0554 YYZZ -16.6011 + XZZZ 4.5505 YZZZ 1.3993 ZZZZ -39.5711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013307 0.0005160 -0.0001762 0.0009141 0.0001000 0.0000077 + 2 -0.0019338 0.0009731 -0.0004523 0.0013890 0.0000050 0.0000795 + 3 0.0009522 0.0016953 -0.0015914 -0.0011376 0.0000685 0.0001265 + 7 8 9 10 + 1 0.0000876 -0.0001096 0.0000938 -0.0001025 + 2 -0.0000267 -0.0000466 -0.0000985 0.0001114 + 3 -0.0000890 -0.0000526 0.0000256 0.0000026 + Max gradient component = 1.934E-03 + RMS gradient = 7.625E-04 + Gradient time: CPU 5.92 s wall 6.79 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2405782965 -0.2808473607 -0.0468485165 + 2 C -0.0523635926 0.5517631767 -0.1448719112 + 3 N -1.2931217624 -0.1393581950 0.2011572404 + 4 H 1.8704641753 0.0399442390 0.7820026456 + 5 H 1.8431801728 -0.2021627864 -0.9508865436 + 6 H 1.0041061653 -1.3349968199 0.0971254133 + 7 H -0.1712941575 0.9266789064 -1.1609519909 + 8 H 0.0193704462 1.4330579669 0.4911212436 + 9 H -1.4247949360 -0.9366727076 -0.4099948103 + 10 H -1.2321279544 -0.5090088867 1.1425049700 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147816644 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -110.000 -100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053775 0.072068 0.075028 0.080983 + 0.082729 0.115517 0.136671 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220105 0.284344 0.348244 0.348644 + 0.348892 0.348920 0.349075 0.367396 0.454424 0.454471 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01503056 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01498900 + Step Taken. Stepsize is 0.171971 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.292679 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473444858 -0.2647618436 -0.0675949215 + 2 C -0.0565864039 0.5485456010 -0.1813439102 + 3 N -1.2820749079 -0.1390850585 0.2214072208 + 4 H 1.8064612824 -0.0130260457 0.8327619910 + 5 H 1.8892757611 -0.1882897507 -0.9442447286 + 6 H 0.9892274961 -1.3162878520 0.0577935967 + 7 H -0.1609230517 0.9455372722 -1.1905831737 + 8 H -0.0091635799 1.4151588449 0.4768064618 + 9 H -1.4338525891 -0.9471080820 -0.3707313436 + 10 H -1.1857116398 -0.4922855528 1.1660865479 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7263640820 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540988 + N ( 3) 2.548976 1.461802 + H ( 4) 1.089323 2.194247 3.150984 + H ( 5) 1.089238 2.216151 3.379146 1.787548 + H ( 6) 1.089979 2.151399 2.563472 1.722480 1.756857 + H ( 7) 2.170056 1.089519 2.104068 2.980498 2.355751 2.827922 + H ( 8) 2.167330 1.089233 2.025143 2.337287 2.862605 2.938224 + H ( 9) 2.783219 2.041987 1.013196 3.580578 3.456574 2.488221 + H ( 10) 2.737426 2.042993 1.013141 3.048589 3.741852 2.576364 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738897 + H ( 9) 2.423760 2.885891 + H ( 10) 2.944727 2.344721 1.621804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17822 function pairs ( 22325 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0668367260 3.47E-02 + 2 -134.9307708108 1.34E-02 + 3 -135.0958472026 3.97E-03 + 4 -135.1176513367 2.85E-03 + 5 -135.1467438808 2.90E-04 + 6 -135.1470506165 5.80E-05 + 7 -135.1470652808 8.54E-06 + 8 -135.1470656286 3.13E-06 + 9 -135.1470656667 8.88E-07 + 10 -135.1470656707 1.15E-07 + 11 -135.1470656707 2.89E-08 + 12 -135.1470656706 6.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.92 s + SCF energy in the final basis set = -135.1470656706 + Total energy in the final basis set = -135.1470656706 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.152 0.192 0.231 + 0.256 0.301 0.325 0.336 0.364 0.383 0.415 0.452 + 0.466 0.476 0.508 0.510 0.521 0.531 0.534 0.587 + 0.599 0.605 0.608 0.650 0.782 0.804 0.862 0.876 + 0.932 0.953 0.976 1.004 1.016 1.044 1.086 1.097 + 1.104 1.140 1.154 1.185 1.228 1.242 1.288 1.305 + 1.320 1.335 1.344 1.370 1.375 1.411 1.447 1.502 + 1.558 1.559 1.596 1.627 1.690 1.722 1.831 1.847 + 2.212 2.241 2.290 2.374 2.397 2.500 2.505 2.537 + 2.597 2.640 2.669 2.671 2.810 2.824 2.841 2.866 + 2.889 2.939 2.958 2.979 3.006 3.011 3.038 3.053 + 3.091 3.111 3.147 3.204 3.233 3.246 3.310 3.317 + 3.323 3.348 3.354 3.407 3.428 3.433 3.478 3.479 + 3.509 3.540 3.547 3.571 3.633 3.651 3.658 3.696 + 3.741 3.752 3.795 3.849 3.858 3.885 3.907 3.937 + 3.956 3.966 3.983 4.019 4.070 4.086 4.103 4.126 + 4.157 4.166 4.207 4.249 4.280 4.310 4.338 4.343 + 4.421 4.446 4.456 4.634 4.701 4.717 4.777 4.824 + 4.846 4.894 4.920 4.961 4.982 5.023 5.057 5.106 + 5.136 5.194 5.270 5.317 5.365 5.373 5.396 5.414 + 5.520 5.572 5.667 5.722 5.752 5.807 5.829 5.868 + 6.037 6.073 6.138 6.720 11.574 12.736 13.564 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.569 -0.503 + -0.481 -0.474 -0.418 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.152 0.192 0.231 + 0.256 0.301 0.325 0.336 0.364 0.383 0.415 0.452 + 0.466 0.476 0.508 0.510 0.521 0.531 0.534 0.587 + 0.599 0.605 0.608 0.650 0.782 0.804 0.862 0.876 + 0.932 0.953 0.976 1.004 1.016 1.044 1.086 1.097 + 1.104 1.140 1.154 1.185 1.228 1.242 1.288 1.305 + 1.320 1.335 1.344 1.370 1.375 1.411 1.447 1.502 + 1.558 1.559 1.596 1.627 1.690 1.722 1.831 1.847 + 2.212 2.241 2.290 2.374 2.397 2.500 2.505 2.537 + 2.597 2.640 2.669 2.671 2.810 2.824 2.841 2.866 + 2.889 2.939 2.958 2.979 3.006 3.011 3.038 3.053 + 3.091 3.111 3.147 3.204 3.233 3.246 3.310 3.317 + 3.323 3.348 3.354 3.407 3.428 3.433 3.478 3.479 + 3.509 3.540 3.547 3.571 3.633 3.651 3.658 3.696 + 3.741 3.752 3.795 3.849 3.858 3.885 3.907 3.937 + 3.956 3.966 3.983 4.019 4.070 4.086 4.103 4.126 + 4.157 4.166 4.207 4.249 4.280 4.310 4.338 4.343 + 4.421 4.446 4.456 4.634 4.701 4.717 4.777 4.824 + 4.846 4.894 4.920 4.961 4.982 5.023 5.057 5.106 + 5.136 5.194 5.270 5.317 5.365 5.373 5.396 5.414 + 5.520 5.572 5.667 5.722 5.752 5.807 5.829 5.868 + 6.037 6.073 6.138 6.720 11.574 12.736 13.564 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337993 0.000000 + 2 C -0.113965 0.000000 + 3 N -0.422328 0.000000 + 4 H 0.108039 0.000000 + 5 H 0.102615 0.000000 + 6 H 0.098034 0.000000 + 7 H 0.113704 0.000000 + 8 H 0.111227 0.000000 + 9 H 0.167775 0.000000 + 10 H 0.172893 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9683 Y -0.8391 Z 0.0996 + Tot 1.2851 + Quadrupole Moments (Debye-Ang) + XX -24.4074 XY 2.1572 YY -20.2578 + XZ 0.0143 YZ -0.1128 ZZ -19.0709 + Octopole Moments (Debye-Ang^2) + XXX 3.6982 XXY -3.5795 XYY -2.6199 + YYY -1.8128 XXZ -0.6742 XYZ 0.2109 + YYZ 0.1369 XZZ -2.0294 YZZ -0.5203 + ZZZ 1.5552 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.2775 XXXY 10.2781 XXYY -39.5168 + XYYY 5.5168 YYYY -59.2887 XXXZ 8.7711 + XXYZ 1.1242 XYYZ 3.1812 YYYZ 3.9830 + XXZZ -33.7559 XYZZ 2.8802 YYZZ -16.6617 + XZZZ 5.5277 YZZZ 1.6702 ZZZZ -40.3668 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049731 -0.0025664 0.0005929 -0.0023628 -0.0006072 -0.0001561 + 2 0.0066210 -0.0046097 0.0021285 -0.0036066 -0.0027551 0.0021449 + 3 -0.0037467 -0.0085719 0.0059380 0.0023519 -0.0022449 0.0037569 + 7 8 9 10 + 1 0.0042525 -0.0041718 0.0008172 -0.0007713 + 2 0.0029087 -0.0029085 0.0006776 -0.0006008 + 3 -0.0001755 0.0026215 -0.0001990 0.0002695 + Max gradient component = 8.572E-03 + RMS gradient = 3.374E-03 + Gradient time: CPU 6.02 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473444858 -0.2647618436 -0.0675949215 + 2 C -0.0565864039 0.5485456010 -0.1813439102 + 3 N -1.2820749079 -0.1390850585 0.2214072208 + 4 H 1.8064612824 -0.0130260457 0.8327619910 + 5 H 1.8892757611 -0.1882897507 -0.9442447286 + 6 H 0.9892274961 -1.3162878520 0.0577935967 + 7 H -0.1609230517 0.9455372722 -1.1905831737 + 8 H -0.0091635799 1.4151588449 0.4768064618 + 9 H -1.4338525891 -0.9471080820 -0.3707313436 + 10 H -1.1857116398 -0.4922855528 1.1660865479 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147065671 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.148 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954923 0.045003 0.065146 0.072070 0.075729 0.081020 + 0.082755 0.115517 0.146992 0.160000 0.164417 0.220276 + 0.284380 0.348466 0.348720 0.348893 0.349032 0.350700 + 0.367400 0.454452 0.454661 1.050292 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005814 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079113 + Step Taken. Stepsize is 0.092404 + + Maximum Tolerance Cnvgd? + Gradient 0.008547 0.000300 NO + Displacement 0.068243 0.001200 NO + Energy change 0.000751 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078267 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2457250715 -0.2670954235 -0.0634931997 + 2 C -0.0561874541 0.5483898954 -0.1795383392 + 3 N -1.2829694387 -0.1388042138 0.2196286817 + 4 H 1.8009478019 -0.0183720168 0.8403365800 + 5 H 1.8922892837 -0.1731552758 -0.9331523128 + 6 H 0.9944748070 -1.3243046865 0.0423465678 + 7 H -0.1762746342 0.9353051211 -1.1899706300 + 8 H 0.0082601645 1.4235733585 0.4674029748 + 9 H -1.4391943014 -0.9496624260 -0.3683800666 + 10 H -1.1830744471 -0.4874767997 1.1651774845 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7246538881 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540603 + N ( 3) 2.547727 1.461699 + H ( 4) 1.089515 2.193243 3.148067 + H ( 5) 1.087739 2.210231 3.378217 1.782572 + H ( 6) 1.091797 2.158729 2.573634 1.729927 1.755794 + H ( 7) 2.176419 1.088622 2.089367 2.990160 2.360847 2.827560 + H ( 8) 2.161372 1.090244 2.041982 2.330668 2.839131 2.950276 + H ( 9) 2.787050 2.047567 1.013731 3.581455 3.467090 2.496357 + H ( 10) 2.730800 2.037438 1.012726 3.038087 3.736261 2.588967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737627 + H ( 9) 2.413106 2.902741 + H ( 10) 2.929962 2.357601 1.622039 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17822 function pairs ( 22325 Cartesian) + Smallest overlap matrix eigenvalue = 7.02E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0665033195 3.46E-02 + 2 -134.9314571479 1.34E-02 + 3 -135.0964878582 3.96E-03 + 4 -135.1182577283 2.85E-03 + 5 -135.1473468715 2.89E-04 + 6 -135.1476512893 5.80E-05 + 7 -135.1476659491 8.50E-06 + 8 -135.1476662945 3.11E-06 + 9 -135.1476663318 8.86E-07 + 10 -135.1476663358 1.14E-07 + 11 -135.1476663359 2.82E-08 + 12 -135.1476663358 6.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.49 s + SCF energy in the final basis set = -135.1476663358 + Total energy in the final basis set = -135.1476663358 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.153 0.191 0.231 + 0.256 0.301 0.326 0.335 0.364 0.382 0.416 0.452 + 0.466 0.477 0.508 0.510 0.521 0.531 0.535 0.587 + 0.600 0.605 0.609 0.650 0.782 0.800 0.862 0.879 + 0.930 0.949 0.976 1.004 1.018 1.044 1.086 1.098 + 1.104 1.141 1.157 1.185 1.229 1.243 1.286 1.302 + 1.317 1.335 1.341 1.370 1.376 1.410 1.449 1.504 + 1.558 1.561 1.596 1.628 1.689 1.723 1.829 1.848 + 2.211 2.242 2.293 2.373 2.396 2.500 2.502 2.535 + 2.596 2.639 2.671 2.674 2.809 2.824 2.842 2.864 + 2.887 2.940 2.955 2.981 3.007 3.014 3.038 3.048 + 3.094 3.110 3.148 3.203 3.233 3.248 3.312 3.316 + 3.324 3.346 3.355 3.404 3.429 3.433 3.475 3.478 + 3.506 3.542 3.552 3.572 3.634 3.653 3.656 3.695 + 3.741 3.750 3.798 3.850 3.858 3.884 3.907 3.937 + 3.955 3.966 3.984 4.020 4.068 4.086 4.102 4.128 + 4.148 4.166 4.206 4.249 4.283 4.308 4.337 4.344 + 4.420 4.446 4.458 4.633 4.702 4.716 4.781 4.821 + 4.846 4.898 4.919 4.953 4.977 5.025 5.058 5.101 + 5.138 5.201 5.272 5.312 5.358 5.374 5.393 5.413 + 5.517 5.568 5.668 5.729 5.750 5.811 5.820 5.867 + 6.039 6.072 6.135 6.720 11.585 12.731 13.550 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.502 + -0.481 -0.474 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.107 0.112 0.115 0.140 0.153 0.191 0.231 + 0.256 0.301 0.326 0.335 0.364 0.382 0.416 0.452 + 0.466 0.477 0.508 0.510 0.521 0.531 0.535 0.587 + 0.600 0.605 0.609 0.650 0.782 0.800 0.862 0.879 + 0.930 0.949 0.976 1.004 1.018 1.044 1.086 1.098 + 1.104 1.141 1.157 1.185 1.229 1.243 1.286 1.302 + 1.317 1.335 1.341 1.370 1.376 1.410 1.449 1.504 + 1.558 1.561 1.596 1.628 1.689 1.723 1.829 1.848 + 2.211 2.242 2.293 2.373 2.396 2.500 2.502 2.535 + 2.596 2.639 2.671 2.674 2.809 2.824 2.842 2.864 + 2.887 2.940 2.955 2.981 3.007 3.014 3.038 3.048 + 3.094 3.110 3.148 3.203 3.233 3.248 3.312 3.316 + 3.324 3.346 3.355 3.404 3.429 3.433 3.475 3.478 + 3.506 3.542 3.552 3.572 3.634 3.653 3.656 3.695 + 3.741 3.750 3.798 3.850 3.858 3.884 3.907 3.937 + 3.955 3.966 3.984 4.020 4.068 4.086 4.102 4.128 + 4.148 4.166 4.206 4.249 4.283 4.308 4.337 4.344 + 4.420 4.446 4.458 4.633 4.702 4.716 4.781 4.821 + 4.846 4.898 4.919 4.953 4.977 5.025 5.058 5.101 + 5.138 5.201 5.272 5.312 5.358 5.374 5.393 5.413 + 5.517 5.568 5.668 5.729 5.750 5.811 5.820 5.867 + 6.039 6.072 6.135 6.720 11.585 12.731 13.550 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337227 0.000000 + 2 C -0.114265 0.000000 + 3 N -0.422509 0.000000 + 4 H 0.107600 0.000000 + 5 H 0.102879 0.000000 + 6 H 0.097935 0.000000 + 7 H 0.113946 0.000000 + 8 H 0.110713 0.000000 + 9 H 0.169039 0.000000 + 10 H 0.171887 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9717 Y -0.8360 Z 0.0967 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3889 XY 2.1847 YY -20.2266 + XZ 0.0556 YZ -0.0888 ZZ -19.1120 + Octopole Moments (Debye-Ang^2) + XXX 3.7193 XXY -3.5755 XYY -2.5860 + YYY -1.7967 XXZ -0.7257 XYZ 0.2130 + YYZ 0.1051 XZZ -2.0390 YZZ -0.5023 + ZZZ 1.5080 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.1941 XXXY 10.4166 XXYY -39.4727 + XYYY 5.5548 YYYY -59.2304 XXXZ 8.6415 + XXYZ 1.1189 XYYZ 3.1605 YYYZ 4.0482 + XXZZ -33.8014 XYZZ 2.8734 YYZZ -16.7235 + XZZZ 5.4381 YZZZ 1.6781 ZZZZ -40.2934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049240 -0.0018619 0.0001811 -0.0018076 -0.0014292 -0.0001346 + 2 0.0068110 -0.0033048 0.0008877 -0.0029080 -0.0026160 0.0005688 + 3 -0.0029153 -0.0063361 0.0027451 0.0019830 -0.0013142 0.0033499 + 7 8 9 10 + 1 0.0020593 -0.0018402 -0.0001706 0.0000797 + 2 0.0023627 -0.0016860 -0.0001622 0.0000469 + 3 0.0005756 0.0021873 -0.0000808 -0.0001945 + Max gradient component = 6.811E-03 + RMS gradient = 2.589E-03 + Gradient time: CPU 5.96 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2457250715 -0.2670954235 -0.0634931997 + 2 C -0.0561874541 0.5483898954 -0.1795383392 + 3 N -1.2829694387 -0.1388042138 0.2196286817 + 4 H 1.8009478019 -0.0183720168 0.8403365800 + 5 H 1.8922892837 -0.1731552758 -0.9331523128 + 6 H 0.9944748070 -1.3243046865 0.0423465678 + 7 H -0.1762746342 0.9353051211 -1.1899706300 + 8 H 0.0082601645 1.4235733585 0.4674029748 + 9 H -1.4391943014 -0.9496624260 -0.3683800666 + 10 H -1.1830744471 -0.4874767997 1.1651774845 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147666336 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936549 0.018842 0.045007 0.072070 0.074609 0.081011 + 0.082858 0.115517 0.146518 0.159729 0.160000 0.202608 + 0.223692 0.284400 0.348462 0.348723 0.348893 0.349034 + 0.363586 0.368460 0.454454 0.458445 1.077544 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00142596 + Step Taken. Stepsize is 0.264243 + + Maximum Tolerance Cnvgd? + Gradient 0.004025 0.000300 NO + Displacement 0.194524 0.001200 NO + Energy change -0.000601 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.214122 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2395523052 -0.2789276989 -0.0557485579 + 2 C -0.0546297872 0.5453355563 -0.1700897635 + 3 N -1.2867296977 -0.1333441177 0.2236582688 + 4 H 1.7896315886 -0.0329068244 0.8520251882 + 5 H 1.9023418054 -0.1249289577 -0.9037678633 + 6 H 1.0090805207 -1.3465237793 -0.0139543899 + 7 H -0.1974215993 0.8966782955 -1.1900898422 + 8 H 0.0382815428 1.4443596611 0.4410258119 + 9 H -1.4348511362 -0.9502182672 -0.3575138156 + 10 H -1.2012586892 -0.4711263348 1.1748127040 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7403218147 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538633 + N ( 3) 2.545852 1.460724 + H ( 4) 1.089572 2.186409 3.141486 + H ( 5) 1.087264 2.194829 3.382505 1.761812 + H ( 6) 1.092989 2.176003 2.607491 1.756351 1.755556 + H ( 7) 2.175701 1.088224 2.060636 2.997122 2.352588 2.805512 + H ( 8) 2.158600 1.091027 2.071727 2.327759 2.783138 2.989730 + H ( 9) 2.773829 2.043727 1.013402 3.563949 3.480855 2.499579 + H ( 10) 2.740215 2.038802 1.012964 3.040009 3.751358 2.658023 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736678 + H ( 9) 2.373909 2.922634 + H ( 10) 2.910557 2.396662 1.622381 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0689833549 3.47E-02 + 2 -134.9325435720 1.34E-02 + 3 -135.0973825687 3.96E-03 + 4 -135.1191423661 2.85E-03 + 5 -135.1482565969 2.87E-04 + 6 -135.1485558172 5.81E-05 + 7 -135.1485704941 8.45E-06 + 8 -135.1485708341 3.05E-06 + 9 -135.1485708701 8.82E-07 + 10 -135.1485708741 1.10E-07 + 11 -135.1485708742 2.64E-08 + 12 -135.1485708740 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.17 s + SCF energy in the final basis set = -135.1485708740 + Total energy in the final basis set = -135.1485708740 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.191 0.228 + 0.257 0.299 0.328 0.333 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.521 0.531 0.535 0.587 + 0.601 0.605 0.613 0.650 0.780 0.792 0.862 0.886 + 0.924 0.938 0.978 1.006 1.019 1.039 1.090 1.098 + 1.105 1.142 1.162 1.192 1.229 1.245 1.282 1.293 + 1.312 1.335 1.337 1.372 1.379 1.410 1.456 1.509 + 1.559 1.563 1.595 1.627 1.689 1.727 1.819 1.850 + 2.209 2.241 2.296 2.373 2.394 2.489 2.498 2.535 + 2.594 2.635 2.673 2.683 2.807 2.824 2.845 2.857 + 2.883 2.943 2.945 2.982 3.007 3.020 3.040 3.041 + 3.096 3.111 3.151 3.197 3.229 3.252 3.306 3.311 + 3.331 3.347 3.362 3.395 3.429 3.436 3.466 3.482 + 3.504 3.543 3.568 3.577 3.643 3.645 3.659 3.696 + 3.739 3.751 3.801 3.852 3.861 3.882 3.901 3.936 + 3.946 3.970 3.991 4.025 4.061 4.083 4.096 4.128 + 4.135 4.160 4.205 4.252 4.288 4.304 4.331 4.347 + 4.418 4.444 4.464 4.630 4.705 4.717 4.796 4.821 + 4.836 4.903 4.932 4.934 4.960 5.034 5.069 5.088 + 5.142 5.220 5.277 5.298 5.339 5.375 5.383 5.415 + 5.512 5.561 5.670 5.740 5.747 5.800 5.821 5.868 + 6.045 6.073 6.131 6.721 11.637 12.725 13.516 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.191 0.228 + 0.257 0.299 0.328 0.333 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.521 0.531 0.535 0.587 + 0.601 0.605 0.613 0.650 0.780 0.792 0.862 0.886 + 0.924 0.938 0.978 1.006 1.019 1.039 1.090 1.098 + 1.105 1.142 1.162 1.192 1.229 1.245 1.282 1.293 + 1.312 1.335 1.337 1.372 1.379 1.410 1.456 1.509 + 1.559 1.563 1.595 1.627 1.689 1.727 1.819 1.850 + 2.209 2.241 2.296 2.373 2.394 2.489 2.498 2.535 + 2.594 2.635 2.673 2.683 2.807 2.824 2.845 2.857 + 2.883 2.943 2.945 2.982 3.007 3.020 3.040 3.041 + 3.096 3.111 3.151 3.197 3.229 3.252 3.306 3.311 + 3.331 3.347 3.362 3.395 3.429 3.436 3.466 3.482 + 3.504 3.543 3.568 3.577 3.643 3.645 3.659 3.696 + 3.739 3.751 3.801 3.852 3.861 3.882 3.901 3.936 + 3.946 3.970 3.991 4.025 4.061 4.083 4.096 4.128 + 4.135 4.160 4.205 4.252 4.288 4.304 4.331 4.347 + 4.418 4.444 4.464 4.630 4.705 4.717 4.796 4.821 + 4.836 4.903 4.932 4.934 4.960 5.034 5.069 5.088 + 5.142 5.220 5.277 5.298 5.339 5.375 5.383 5.415 + 5.512 5.561 5.670 5.740 5.747 5.800 5.821 5.868 + 6.045 6.073 6.131 6.721 11.637 12.725 13.516 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334141 0.000000 + 2 C -0.115821 0.000000 + 3 N -0.423011 0.000000 + 4 H 0.105840 0.000000 + 5 H 0.101786 0.000000 + 6 H 0.099294 0.000000 + 7 H 0.113520 0.000000 + 8 H 0.110736 0.000000 + 9 H 0.170666 0.000000 + 10 H 0.171130 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9781 Y -0.8270 Z 0.1058 + Tot 1.2852 + Quadrupole Moments (Debye-Ang) + XX -24.3474 XY 2.2522 YY -20.1565 + XZ 0.0397 YZ -0.0106 ZZ -19.2071 + Octopole Moments (Debye-Ang^2) + XXX 3.9107 XXY -3.4560 XYY -2.4349 + YYY -1.7252 XXZ -0.6957 XYZ 0.2380 + YYZ -0.0148 XZZ -2.1689 YZZ -0.4484 + ZZZ 1.3461 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.1632 XXXY 10.9654 XXYY -39.4512 + XYYY 5.7191 YYYY -58.8433 XXXZ 8.4681 + XXYZ 0.9833 XYYZ 3.1428 YYYZ 4.1821 + XXZZ -33.8845 XYZZ 3.0097 YYZZ -16.9022 + XZZZ 5.4668 YZZZ 1.5863 ZZZZ -40.2034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018563 -0.0003671 -0.0001896 -0.0001058 -0.0015481 0.0000780 + 2 0.0028138 -0.0004558 -0.0007319 0.0004854 -0.0016909 -0.0015273 + 3 -0.0003551 -0.0002633 -0.0025813 -0.0000311 0.0000111 0.0013445 + 7 8 9 10 + 1 -0.0008814 0.0011389 -0.0003084 0.0003272 + 2 0.0008034 0.0001493 -0.0002558 0.0004099 + 3 0.0013211 0.0006928 0.0000988 -0.0002376 + Max gradient component = 2.814E-03 + RMS gradient = 1.069E-03 + Gradient time: CPU 6.08 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2395523052 -0.2789276989 -0.0557485579 + 2 C -0.0546297872 0.5453355563 -0.1700897635 + 3 N -1.2867296977 -0.1333441177 0.2236582688 + 4 H 1.7896315886 -0.0329068244 0.8520251882 + 5 H 1.9023418054 -0.1249289577 -0.9037678633 + 6 H 1.0090805207 -1.3465237793 -0.0139543899 + 7 H -0.1974215993 0.8966782955 -1.1900898422 + 8 H 0.0382815428 1.4443596611 0.4410258119 + 9 H -1.4348511362 -0.9502182672 -0.3575138156 + 10 H -1.2012586892 -0.4711263348 1.1748127040 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148570874 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.001 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.908795 0.013273 0.045020 0.072070 0.074438 0.081055 + 0.082861 0.115523 0.151524 0.159985 0.160000 0.161439 + 0.209056 0.224892 0.284324 0.348487 0.348798 0.348928 + 0.349032 0.367655 0.371923 0.454466 0.458557 1.122845 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000424 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00031495 + Step Taken. Stepsize is 0.133575 + + Maximum Tolerance Cnvgd? + Gradient 0.003362 0.000300 NO + Displacement 0.093676 0.001200 NO + Energy change -0.000905 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.113256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2355273975 -0.2859570941 -0.0527333856 + 2 C -0.0536859943 0.5442510478 -0.1653297164 + 3 N -1.2885343826 -0.1304705692 0.2279863685 + 4 H 1.7878448354 -0.0448606406 0.8551935065 + 5 H 1.9081337930 -0.0974867387 -0.8878416278 + 6 H 1.0118593363 -1.3538000374 -0.0467506298 + 7 H -0.1949868301 0.8755496306 -1.1936102399 + 8 H 0.0412739363 1.4539060524 0.4283298075 + 9 H -1.4313486003 -0.9521056914 -0.3477201913 + 10 H -1.2120866382 -0.4606284266 1.1828338488 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7420567792 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537529 + N ( 3) 2.544380 1.461095 + H ( 4) 1.089731 2.186265 3.140832 + H ( 5) 1.088727 2.186913 3.385978 1.747973 + H ( 6) 1.091032 2.179919 2.619891 1.768892 1.757574 + H ( 7) 2.167272 1.089535 2.056419 2.996060 2.337394 2.782403 + H ( 8) 2.164437 1.090377 2.078167 2.340732 2.761212 3.008480 + H ( 9) 2.764597 2.042132 1.013370 3.554336 3.489161 2.494235 + H ( 10) 2.747353 2.041867 1.013204 3.046276 3.762359 2.693616 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738104 + H ( 9) 2.363143 2.925707 + H ( 10) 2.909871 2.409488 1.622412 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695081706 3.47E-02 + 2 -134.9326934296 1.34E-02 + 3 -135.0975096284 3.96E-03 + 4 -135.1192816481 2.85E-03 + 5 -135.1484486228 2.86E-04 + 6 -135.1487469214 5.83E-05 + 7 -135.1487616553 8.45E-06 + 8 -135.1487619949 3.03E-06 + 9 -135.1487620302 8.84E-07 + 10 -135.1487620342 1.09E-07 + 11 -135.1487620343 2.59E-08 + 12 -135.1487620341 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.58 s + SCF energy in the final basis set = -135.1487620341 + Total energy in the final basis set = -135.1487620341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.227 + 0.257 0.298 0.328 0.332 0.365 0.379 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.615 0.649 0.779 0.789 0.861 0.889 + 0.919 0.933 0.980 1.007 1.018 1.037 1.091 1.099 + 1.105 1.142 1.162 1.199 1.228 1.245 1.280 1.289 + 1.311 1.333 1.338 1.373 1.380 1.410 1.458 1.512 + 1.557 1.568 1.594 1.626 1.689 1.730 1.815 1.850 + 2.207 2.241 2.298 2.375 2.394 2.481 2.496 2.537 + 2.593 2.637 2.674 2.685 2.804 2.825 2.845 2.854 + 2.880 2.940 2.946 2.980 3.007 3.019 3.040 3.046 + 3.094 3.113 3.152 3.194 3.229 3.253 3.302 3.309 + 3.333 3.348 3.365 3.392 3.429 3.434 3.465 3.486 + 3.503 3.543 3.571 3.580 3.641 3.648 3.660 3.700 + 3.735 3.755 3.800 3.853 3.863 3.882 3.898 3.936 + 3.940 3.973 3.994 4.028 4.059 4.079 4.095 4.127 + 4.136 4.158 4.203 4.252 4.286 4.301 4.329 4.348 + 4.415 4.443 4.465 4.630 4.706 4.721 4.800 4.820 + 4.834 4.908 4.930 4.937 4.948 5.037 5.074 5.084 + 5.142 5.225 5.278 5.293 5.334 5.374 5.382 5.417 + 5.511 5.558 5.670 5.742 5.746 5.791 5.825 5.868 + 6.045 6.073 6.130 6.721 11.667 12.720 13.496 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.227 + 0.257 0.298 0.328 0.332 0.365 0.379 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.615 0.649 0.779 0.789 0.861 0.889 + 0.919 0.933 0.980 1.007 1.018 1.037 1.091 1.099 + 1.105 1.142 1.162 1.199 1.228 1.245 1.280 1.289 + 1.311 1.333 1.338 1.373 1.380 1.410 1.458 1.512 + 1.557 1.568 1.594 1.626 1.689 1.730 1.815 1.850 + 2.207 2.241 2.298 2.375 2.394 2.481 2.496 2.537 + 2.593 2.637 2.674 2.685 2.804 2.825 2.845 2.854 + 2.880 2.940 2.946 2.980 3.007 3.019 3.040 3.046 + 3.094 3.113 3.152 3.194 3.229 3.253 3.302 3.309 + 3.333 3.348 3.365 3.392 3.429 3.434 3.465 3.486 + 3.503 3.543 3.571 3.580 3.641 3.648 3.660 3.700 + 3.735 3.755 3.800 3.853 3.863 3.882 3.898 3.936 + 3.940 3.973 3.994 4.028 4.059 4.079 4.095 4.127 + 4.136 4.158 4.203 4.252 4.286 4.301 4.329 4.348 + 4.415 4.443 4.465 4.630 4.706 4.721 4.800 4.820 + 4.834 4.908 4.930 4.937 4.948 5.037 5.074 5.084 + 5.142 5.225 5.278 5.293 5.334 5.374 5.382 5.417 + 5.511 5.558 5.670 5.742 5.746 5.791 5.825 5.868 + 6.045 6.073 6.130 6.721 11.667 12.720 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332759 0.000000 + 2 C -0.116459 0.000000 + 3 N -0.423453 0.000000 + 4 H 0.104957 0.000000 + 5 H 0.100286 0.000000 + 6 H 0.100918 0.000000 + 7 H 0.112602 0.000000 + 8 H 0.111723 0.000000 + 9 H 0.170924 0.000000 + 10 H 0.171262 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9822 Y -0.8203 Z 0.1155 + Tot 1.2849 + Quadrupole Moments (Debye-Ang) + XX -24.3303 XY 2.2833 YY -20.1200 + XZ 0.0017 YZ 0.0275 ZZ -19.2526 + Octopole Moments (Debye-Ang^2) + XXX 4.0576 XXY -3.3797 XYY -2.3725 + YYY -1.6802 XXZ -0.6330 XYZ 0.2308 + YYZ -0.0808 XZZ -2.2402 YZZ -0.4137 + ZZZ 1.2696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.0414 XXXY 11.2590 XXYY -39.4461 + XYYY 5.7926 YYYY -58.5999 XXXZ 8.5345 + XXYZ 0.8974 XYYZ 3.1342 YYYZ 4.2779 + XXZZ -33.9567 XYZZ 3.0904 YYZZ -16.9948 + XZZZ 5.5727 YZZZ 1.5346 ZZZZ -40.2314 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011586 0.0005804 -0.0002547 0.0011520 -0.0006624 0.0001489 + 2 -0.0017654 0.0014559 -0.0011717 0.0023048 -0.0005810 -0.0008925 + 3 0.0009392 0.0028875 -0.0034629 -0.0013807 0.0002915 0.0002847 + 7 8 9 10 + 1 -0.0007552 0.0010444 -0.0002049 0.0001101 + 2 0.0002111 0.0004207 -0.0002711 0.0002892 + 3 0.0005559 -0.0000170 0.0000639 -0.0001620 + Max gradient component = 3.463E-03 + RMS gradient = 1.188E-03 + Gradient time: CPU 5.98 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2355273975 -0.2859570941 -0.0527333856 + 2 C -0.0536859943 0.5442510478 -0.1653297164 + 3 N -1.2885343826 -0.1304705692 0.2279863685 + 4 H 1.7878448354 -0.0448606406 0.8551935065 + 5 H 1.9081337930 -0.0974867387 -0.8878416278 + 6 H 1.0118593363 -1.3538000374 -0.0467506298 + 7 H -0.1949868301 0.8755496306 -1.1936102399 + 8 H 0.0412739363 1.4539060524 0.4283298075 + 9 H -1.4313486003 -0.9521056914 -0.3477201913 + 10 H -1.2120866382 -0.4606284266 1.1828338488 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148762034 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880098 0.012879 0.045028 0.072074 0.074124 0.080957 + 0.082890 0.115622 0.144134 0.158886 0.159992 0.160000 + 0.160128 0.193809 0.222566 0.284257 0.348299 0.348602 + 0.348913 0.349094 0.354961 0.367944 0.454454 0.457471 + 1.159566 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000240 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00005075 + Step Taken. Stepsize is 0.033637 + + Maximum Tolerance Cnvgd? + Gradient 0.002519 0.000300 NO + Displacement 0.019283 0.001200 NO + Energy change -0.000191 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035303 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2346951961 -0.2876209334 -0.0520461593 + 2 C -0.0534368626 0.5439253559 -0.1640811107 + 3 N -1.2891969390 -0.1293210310 0.2298116164 + 4 H 1.7906553506 -0.0497800781 0.8548423080 + 5 H 1.9099199430 -0.0900562293 -0.8843093912 + 6 H 1.0102860041 -1.3539591002 -0.0555350775 + 7 H -0.1897308796 0.8690668349 -1.1956799974 + 8 H 0.0359526514 1.4556394239 0.4259916170 + 9 H -1.4297151636 -0.9522276437 -0.3444338664 + 10 H -1.2154324472 -0.4572690661 1.1857978016 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7398749876 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537305 + N ( 3) 2.544511 1.461340 + H ( 4) 1.090003 2.188919 3.143641 + H ( 5) 1.089781 2.185276 3.387795 1.743701 + H ( 6) 1.089701 2.178360 2.620836 1.771622 1.758880 + H ( 7) 2.162132 1.090179 2.058551 2.995138 2.329249 2.771609 + H ( 8) 2.168977 1.089678 2.075237 2.351421 2.760039 3.012480 + H ( 9) 2.761571 2.040868 1.013251 3.552951 3.491127 2.489670 + H ( 10) 2.750302 2.043232 1.013361 3.051580 3.766698 2.701626 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739201 + H ( 9) 2.362053 2.922253 + H ( 10) 2.912502 2.408836 1.622501 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695544703 3.47E-02 + 2 -134.9326862223 1.34E-02 + 3 -135.0975228334 3.96E-03 + 4 -135.1193017359 2.85E-03 + 5 -135.1484759813 2.87E-04 + 6 -135.1487748247 5.83E-05 + 7 -135.1487895701 8.45E-06 + 8 -135.1487899098 3.02E-06 + 9 -135.1487899450 8.85E-07 + 10 -135.1487899490 1.09E-07 + 11 -135.1487899491 2.60E-08 + 12 -135.1487899490 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 26.51 s + SCF energy in the final basis set = -135.1487899490 + Total energy in the final basis set = -135.1487899490 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.616 0.649 0.779 0.788 0.862 0.889 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.142 1.162 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.299 2.375 2.395 2.479 2.495 2.538 + 2.593 2.638 2.674 2.685 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.114 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.466 3.487 + 3.503 3.542 3.571 3.579 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.863 3.882 3.897 3.934 + 3.940 3.973 3.994 4.029 4.059 4.078 4.095 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.631 4.706 4.723 4.800 4.820 + 4.834 4.909 4.930 4.936 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.675 12.718 13.491 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.535 0.587 + 0.600 0.606 0.616 0.649 0.779 0.788 0.862 0.889 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.142 1.162 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.299 2.375 2.395 2.479 2.495 2.538 + 2.593 2.638 2.674 2.685 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.114 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.466 3.487 + 3.503 3.542 3.571 3.579 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.863 3.882 3.897 3.934 + 3.940 3.973 3.994 4.029 4.059 4.078 4.095 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.631 4.706 4.723 4.800 4.820 + 4.834 4.909 4.930 4.936 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.675 12.718 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332338 0.000000 + 2 C -0.116633 0.000000 + 3 N -0.423553 0.000000 + 4 H 0.104770 0.000000 + 5 H 0.099588 0.000000 + 6 H 0.101488 0.000000 + 7 H 0.112239 0.000000 + 8 H 0.112215 0.000000 + 9 H 0.170694 0.000000 + 10 H 0.171530 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9838 Y -0.8188 Z 0.1192 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3258 XY 2.2866 YY -20.1172 + XZ -0.0178 YZ 0.0355 ZZ -19.2602 + Octopole Moments (Debye-Ang^2) + XXX 4.1236 XXY -3.3555 XYY -2.3664 + YYY -1.6712 XXZ -0.6006 XYZ 0.2191 + YYZ -0.0959 XZZ -2.2608 YZZ -0.4048 + ZZZ 1.2446 + Hexadecapole Moments (Debye-Ang^3) + XXXX -197.0310 XXXY 11.3440 XXYY -39.4697 + XYYY 5.8119 YYYY -58.5034 XXXZ 8.6052 + XXYZ 0.8648 XYYZ 3.1318 YYYZ 4.3067 + XXZZ -33.9889 XYZZ 3.1181 YYZZ -17.0128 + XZZZ 5.6227 YZZZ 1.5161 ZZZZ -40.2576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0023469 0.0008447 -0.0003513 0.0017561 -0.0000687 0.0000641 + 2 -0.0035749 0.0018438 -0.0010024 0.0026933 -0.0000990 -0.0001411 + 3 0.0012294 0.0034492 -0.0030507 -0.0017503 0.0001753 0.0000656 + 7 8 9 10 + 1 -0.0001602 0.0002932 0.0000080 -0.0000389 + 2 0.0000337 0.0001635 -0.0000874 0.0001705 + 3 0.0000375 -0.0001177 0.0000154 -0.0000539 + Max gradient component = 3.575E-03 + RMS gradient = 1.413E-03 + Gradient time: CPU 6.01 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2346951961 -0.2876209334 -0.0520461593 + 2 C -0.0534368626 0.5439253559 -0.1640811107 + 3 N -1.2891969390 -0.1293210310 0.2298116164 + 4 H 1.7906553506 -0.0497800781 0.8548423080 + 5 H 1.9099199430 -0.0900562293 -0.8843093912 + 6 H 1.0102860041 -1.3539591002 -0.0555350775 + 7 H -0.1897308796 0.8690668349 -1.1956799974 + 8 H 0.0359526514 1.4556394239 0.4259916170 + 9 H -1.4297151636 -0.9522276437 -0.3444338664 + 10 H -1.2154324472 -0.4572690661 1.1857978016 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148789949 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014190 0.044371 0.072068 0.073969 0.079729 0.082889 + 0.115315 0.125868 0.157082 0.159995 0.160003 0.160243 + 0.185805 0.222235 0.284199 0.345960 0.348519 0.348922 + 0.349058 0.351068 0.368214 0.454439 0.457037 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000310 + Step Taken. Stepsize is 0.006020 + + Maximum Tolerance Cnvgd? + Gradient 0.000311 0.000300 NO + Displacement 0.003853 0.001200 NO + Energy change -0.000028 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006605 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2346936929 -0.2874575520 -0.0520287941 + 2 C -0.0532867479 0.5441322876 -0.1641476262 + 3 N -1.2890136965 -0.1292349601 0.2301572927 + 4 H 1.7915688336 -0.0501586830 0.8545078111 + 5 H 1.9099182721 -0.0902354352 -0.8846822317 + 6 H 1.0090767242 -1.3533432989 -0.0552289315 + 7 H -0.1880012925 0.8687433630 -1.1961778857 + 8 H 0.0337705833 1.4555475776 0.4263450165 + 9 H -1.4297178879 -0.9518882652 -0.3443756188 + 10 H -1.2150116280 -0.4577075010 1.1859887082 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7409285022 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537207 + N ( 3) 2.544359 1.461479 + H ( 4) 1.090059 2.189596 3.144210 + H ( 5) 1.090017 2.185353 3.387854 1.743673 + H ( 6) 1.089507 2.177359 2.619371 1.771498 1.759247 + H ( 7) 2.161004 1.090232 2.059762 2.994727 2.327646 2.769915 + H ( 8) 2.170052 1.089467 2.073592 2.353790 2.761914 3.012143 + H ( 9) 2.761526 2.040863 1.013235 3.553467 3.491067 2.488472 + H ( 10) 2.750042 2.043564 1.013402 3.052131 3.766683 2.699880 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739570 + H ( 9) 2.362652 2.920883 + H ( 10) 2.913579 2.407709 1.622445 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695326450 3.47E-02 + 2 -134.9326917891 1.34E-02 + 3 -135.0975265247 3.96E-03 + 4 -135.1193027314 2.86E-03 + 5 -135.1484774008 2.87E-04 + 6 -135.1487765910 5.83E-05 + 7 -135.1487913373 8.45E-06 + 8 -135.1487916771 3.02E-06 + 9 -135.1487917123 8.86E-07 + 10 -135.1487917163 1.09E-07 + 11 -135.1487917164 2.60E-08 + 12 -135.1487917162 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.72 s + SCF energy in the final basis set = -135.1487917162 + Total energy in the final basis set = -135.1487917162 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.478 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.930 4.937 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.718 13.492 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.478 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.231 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.641 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.930 4.937 4.946 5.038 5.074 5.084 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.718 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332266 0.000000 + 2 C -0.116586 0.000000 + 3 N -0.423607 0.000000 + 4 H 0.104799 0.000000 + 5 H 0.099455 0.000000 + 6 H 0.101513 0.000000 + 7 H 0.112208 0.000000 + 8 H 0.112295 0.000000 + 9 H 0.170592 0.000000 + 10 H 0.171598 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9840 Y -0.8190 Z 0.1185 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.3263 XY 2.2856 YY -20.1194 + XZ -0.0186 YZ 0.0336 ZZ -19.2583 + Octopole Moments (Debye-Ang^2) + XXX 4.1246 XXY -3.3559 XYY -2.3722 + YYY -1.6745 XXZ -0.6021 XYZ 0.2165 + YYZ -0.0937 XZZ -2.2600 YZZ -0.4068 + ZZZ 1.2389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.9973 XXXY 11.3423 XXYY -39.4727 + XYYY 5.8062 YYYY -58.5014 XXXZ 8.6313 + XXYZ 0.8622 XYYZ 3.1311 YYYZ 4.3100 + XXZZ -33.9903 XYZZ 3.1201 YYZZ -17.0112 + XZZZ 5.6320 YZZZ 1.5156 ZZZZ -40.2660 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025058 0.0009448 -0.0003490 0.0018212 0.0000432 0.0000064 + 2 -0.0037102 0.0018993 -0.0009170 0.0026629 -0.0000362 -0.0000015 + 3 0.0012374 0.0033148 -0.0028228 -0.0017527 0.0000746 0.0000893 + 7 8 9 10 + 1 0.0000510 0.0000269 0.0000450 -0.0000837 + 2 0.0000037 0.0000328 -0.0000524 0.0001187 + 3 -0.0000555 -0.0000816 0.0000127 -0.0000163 + Max gradient component = 3.710E-03 + RMS gradient = 1.409E-03 + Gradient time: CPU 5.74 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2346936929 -0.2874575520 -0.0520287941 + 2 C -0.0532867479 0.5441322876 -0.1641476262 + 3 N -1.2890136965 -0.1292349601 0.2301572927 + 4 H 1.7915688336 -0.0501586830 0.8545078111 + 5 H 1.9099182721 -0.0902354352 -0.8846822317 + 6 H 1.0090767242 -1.3533432989 -0.0552289315 + 7 H -0.1880012925 0.8687433630 -1.1961778857 + 8 H 0.0337705833 1.4555475776 0.4263450165 + 9 H -1.4297178879 -0.9518882652 -0.3443756188 + 10 H -1.2150116280 -0.4577075010 1.1859887082 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148791716 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013935 0.035059 0.072013 0.074148 0.077528 0.082964 + 0.114649 0.137467 0.157982 0.159995 0.160214 0.160610 + 0.189758 0.222709 0.284581 0.346936 0.348647 0.348830 + 0.349100 0.353432 0.368570 0.454521 0.457301 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003203 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002449 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002966 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7411658732 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537214 + N ( 3) 2.544317 1.461531 + H ( 4) 1.090059 2.189637 3.144199 + H ( 5) 1.090026 2.185484 3.387870 1.743734 + H ( 6) 1.089493 2.177189 2.618973 1.771404 1.759288 + H ( 7) 2.160946 1.090215 2.059880 2.994700 2.327703 2.769810 + H ( 8) 2.170229 1.089423 2.073237 2.354017 2.762501 3.011963 + H ( 9) 2.761895 2.040893 1.013228 3.553979 3.491210 2.488785 + H ( 10) 2.749438 2.043563 1.013402 3.051696 3.766145 2.698501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739735 + H ( 9) 2.362328 2.920580 + H ( 10) 2.913630 2.407665 1.622422 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695087144 3.47E-02 + 2 -134.9326980033 1.34E-02 + 3 -135.0975311988 3.96E-03 + 4 -135.1193045985 2.85E-03 + 5 -135.1484775485 2.87E-04 + 6 -135.1487768761 5.83E-05 + 7 -135.1487916199 8.45E-06 + 8 -135.1487919598 3.02E-06 + 9 -135.1487919949 8.86E-07 + 10 -135.1487919989 1.09E-07 + 11 -135.1487919990 2.60E-08 + 12 -135.1487919989 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.94 s + SCF energy in the final basis set = -135.1487919989 + Total energy in the final basis set = -135.1487919989 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332286 0.000000 + 2 C -0.116575 0.000000 + 3 N -0.423613 0.000000 + 4 H 0.104819 0.000000 + 5 H 0.099448 0.000000 + 6 H 0.101517 0.000000 + 7 H 0.112216 0.000000 + 8 H 0.112305 0.000000 + 9 H 0.170579 0.000000 + 10 H 0.171589 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9841 Y -0.8194 Z 0.1171 + Tot 1.2859 + Quadrupole Moments (Debye-Ang) + XX -24.3261 XY 2.2857 YY -20.1207 + XZ -0.0151 YZ 0.0323 ZZ -19.2578 + Octopole Moments (Debye-Ang^2) + XXX 4.1219 XXY -3.3586 XYY -2.3731 + YYY -1.6766 XXZ -0.6111 XYZ 0.2172 + YYZ -0.0924 XZZ -2.2583 YZZ -0.4095 + ZZZ 1.2336 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.9818 XXXY 11.3438 XXYY -39.4730 + XYYY 5.8039 YYYY -58.5047 XXXZ 8.6450 + XXYZ 0.8634 XYYZ 3.1302 YYYZ 4.3104 + XXZZ -33.9929 XYZZ 3.1214 YYZZ -17.0096 + XZZZ 5.6353 YZZZ 1.5164 ZZZZ -40.2696 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024978 0.0009812 -0.0003572 0.0018171 0.0000525 -0.0000036 + 2 -0.0037061 0.0019389 -0.0009028 0.0026480 -0.0000393 0.0000124 + 3 0.0012237 0.0032647 -0.0027847 -0.0017477 0.0000664 0.0001007 + 7 8 9 10 + 1 0.0000682 -0.0000268 0.0000485 -0.0000821 + 2 -0.0000178 -0.0000017 -0.0000446 0.0001130 + 3 -0.0000609 -0.0000615 0.0000123 -0.0000131 + Max gradient component = 3.706E-03 + RMS gradient = 1.402E-03 + Gradient time: CPU 5.98 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148791999 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007276 0.015561 0.072050 0.074134 0.082763 0.084145 + 0.117608 0.154066 0.159557 0.159990 0.160209 0.164510 + 0.204670 0.224785 0.284536 0.348389 0.348601 0.348987 + 0.350287 0.358255 0.367655 0.454455 0.458620 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.011422 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.008281 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537214 + N ( 3) 2.544317 1.461531 + H ( 4) 1.090059 2.189637 3.144199 + H ( 5) 1.090026 2.185484 3.387870 1.743734 + H ( 6) 1.089493 2.177189 2.618973 1.771404 1.759288 + H ( 7) 2.160946 1.090215 2.059880 2.994700 2.327703 2.769810 + H ( 8) 2.170229 1.089423 2.073237 2.354017 2.762501 3.011963 + H ( 9) 2.761895 2.040893 1.013228 3.553979 3.491210 2.488785 + H ( 10) 2.749438 2.043563 1.013402 3.051696 3.766145 2.698501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739735 + H ( 9) 2.362328 2.920580 + H ( 10) 2.913630 2.407665 1.622422 + + Final energy is -135.148791998854 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089423 +H 1 1.090215 2 105.912587 +N 1 1.461531 2 107.836363 3 113.989005 0 +H 4 1.013228 1 109.785400 2 -176.317103 0 +H 4 1.013402 1 109.999002 2 66.965840 0 +C 1 1.537214 2 110.263792 3 -118.360180 0 +H 7 1.089493 1 110.812346 2 -144.410703 0 +H 7 1.090026 1 111.443689 2 95.742128 0 +H 7 1.090059 1 111.775831 2 -22.961594 0 +$end + +PES scan, value: -100.0000 energy: -135.1487919989 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537214 + N ( 3) 2.544317 1.461531 + H ( 4) 1.090059 2.189637 3.144199 + H ( 5) 1.090026 2.185484 3.387870 1.743734 + H ( 6) 1.089493 2.177189 2.618973 1.771404 1.759288 + H ( 7) 2.160946 1.090215 2.059880 2.994700 2.327703 2.769810 + H ( 8) 2.170229 1.089423 2.073237 2.354017 2.762501 3.011963 + H ( 9) 2.761895 2.040893 1.013228 3.553979 3.491210 2.488785 + H ( 10) 2.749438 2.043563 1.013402 3.051696 3.766145 2.698501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739735 + H ( 9) 2.362328 2.920580 + H ( 10) 2.913630 2.407665 1.622422 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695087129 3.47E-02 + 2 -134.9326980019 1.34E-02 + 3 -135.0975311974 3.96E-03 + 4 -135.1193045971 2.85E-03 + 5 -135.1484775470 2.87E-04 + 6 -135.1487768746 5.83E-05 + 7 -135.1487916185 8.45E-06 + 8 -135.1487919583 3.02E-06 + 9 -135.1487919934 8.86E-07 + 10 -135.1487919975 1.09E-07 + 11 -135.1487919975 2.60E-08 + 12 -135.1487919974 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.84 s wall 25.19 s + SCF energy in the final basis set = -135.1487919974 + Total energy in the final basis set = -135.1487919974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.328 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.649 0.780 0.788 0.862 0.888 + 0.918 0.932 0.980 1.008 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.201 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.458 1.513 + 1.555 1.570 1.595 1.626 1.688 1.730 1.814 1.850 + 2.208 2.240 2.298 2.375 2.395 2.479 2.495 2.538 + 2.593 2.639 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.007 3.019 3.040 3.048 + 3.093 3.115 3.153 3.193 3.232 3.253 3.301 3.309 + 3.332 3.348 3.365 3.392 3.429 3.433 3.467 3.487 + 3.503 3.542 3.571 3.578 3.642 3.648 3.660 3.702 + 3.733 3.757 3.799 3.852 3.864 3.882 3.898 3.933 + 3.940 3.974 3.994 4.029 4.059 4.078 4.096 4.128 + 4.136 4.157 4.203 4.252 4.285 4.301 4.327 4.349 + 4.414 4.443 4.465 4.632 4.706 4.723 4.800 4.821 + 4.834 4.909 4.931 4.937 4.946 5.038 5.074 5.083 + 5.142 5.225 5.278 5.294 5.334 5.373 5.383 5.417 + 5.512 5.558 5.669 5.743 5.745 5.790 5.826 5.868 + 6.045 6.073 6.129 6.721 11.676 12.717 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332286 0.000000 + 2 C -0.116575 0.000000 + 3 N -0.423613 0.000000 + 4 H 0.104819 0.000000 + 5 H 0.099448 0.000000 + 6 H 0.101517 0.000000 + 7 H 0.112216 0.000000 + 8 H 0.112305 0.000000 + 9 H 0.170579 0.000000 + 10 H 0.171589 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9841 Y -0.8194 Z 0.1171 + Tot 1.2859 + Quadrupole Moments (Debye-Ang) + XX -24.3261 XY 2.2857 YY -20.1207 + XZ -0.0151 YZ 0.0323 ZZ -19.2578 + Octopole Moments (Debye-Ang^2) + XXX 4.1219 XXY -3.3586 XYY -2.3731 + YYY -1.6766 XXZ -0.6111 XYZ 0.2172 + YYZ -0.0924 XZZ -2.2583 YZZ -0.4095 + ZZZ 1.2336 + Hexadecapole Moments (Debye-Ang^3) + XXXX -196.9818 XXXY 11.3438 XXYY -39.4730 + XYYY 5.8039 YYYY -58.5047 XXXZ 8.6450 + XXYZ 0.8634 XYYZ 3.1302 YYYZ 4.3104 + XXZZ -33.9929 XYZZ 3.1214 YYZZ -17.0096 + XZZZ 5.6353 YZZZ 1.5164 ZZZZ -40.2696 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024978 0.0009812 -0.0003572 0.0018171 0.0000525 -0.0000036 + 2 -0.0037061 0.0019389 -0.0009028 0.0026480 -0.0000393 0.0000124 + 3 0.0012237 0.0032647 -0.0027847 -0.0017477 0.0000664 0.0001007 + 7 8 9 10 + 1 0.0000682 -0.0000268 0.0000485 -0.0000821 + 2 -0.0000178 -0.0000017 -0.0000446 0.0001130 + 3 -0.0000609 -0.0000615 0.0000123 -0.0000131 + Max gradient component = 3.706E-03 + RMS gradient = 1.402E-03 + Gradient time: CPU 6.02 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2347271953 -0.2873639499 -0.0519888975 + 2 C -0.0532385947 0.5442473687 -0.1642109660 + 3 N -1.2889238019 -0.1291681716 0.2303347661 + 4 H 1.7916893333 -0.0499400136 0.8544605566 + 5 H 1.9099336517 -0.0906291527 -0.8847839389 + 6 H 1.0088118473 -1.3531734246 -0.0546909910 + 7 H -0.1879169632 0.8686320130 -1.1962987026 + 8 H 0.0333823775 1.4555615885 0.4264211823 + 9 H -1.4301345320 -0.9513497520 -0.3447371296 + 10 H -1.2143336601 -0.4584189730 1.1858518612 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148791997 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -100.000 -90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053832 0.072071 0.075189 0.081068 + 0.082712 0.115310 0.136563 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220106 0.287671 0.347878 0.348059 + 0.348097 0.348713 0.348794 0.367733 0.454077 0.454363 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01448656 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01554177 + Step Taken. Stepsize is 0.171959 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.291785 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2420206458 -0.2701446067 -0.0696583525 + 2 C -0.0579092269 0.5399460227 -0.1999473482 + 3 N -1.2773308887 -0.1285375222 0.2498081158 + 4 H 1.7229281579 -0.1073331126 0.8949346193 + 5 H 1.9534233932 -0.0759780180 -0.8723412558 + 6 H 0.9996237537 -1.3321220525 -0.0918112330 + 7 H -0.1760195212 0.8852506236 -1.2272513756 + 8 H 0.0021008778 1.4386075397 0.4129788914 + 9 H -1.4361675425 -0.9616971048 -0.3044954185 + 10 H -1.1686727960 -0.4395942363 1.2081410976 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7849119709 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537218 + N ( 3) 2.543471 1.461554 + H ( 4) 1.090055 2.188405 3.068907 + H ( 5) 1.089997 2.208378 3.420490 1.782519 + H ( 6) 1.089515 2.152837 2.598046 1.731169 1.759789 + H ( 7) 2.164670 1.090201 2.102940 3.015775 2.363144 2.754651 + H ( 8) 2.165681 1.089437 2.029659 2.362935 2.784542 2.987776 + H ( 9) 2.775984 2.040945 1.013231 3.485464 3.549123 2.472959 + H ( 10) 2.733666 2.043528 1.013393 2.927431 3.769364 2.681043 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740197 + H ( 9) 2.418815 2.888745 + H ( 10) 2.944777 2.351730 1.622410 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697327809 3.47E-02 + 2 -134.9320717691 1.34E-02 + 3 -135.0971381071 3.97E-03 + 4 -135.1190903648 2.86E-03 + 5 -135.1483175441 2.91E-04 + 6 -135.1486259113 5.80E-05 + 7 -135.1486405709 8.49E-06 + 8 -135.1486409141 3.11E-06 + 9 -135.1486409516 8.85E-07 + 10 -135.1486409556 1.13E-07 + 11 -135.1486409556 2.87E-08 + 12 -135.1486409555 6.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.48 s + SCF energy in the final basis set = -135.1486409555 + Total energy in the final basis set = -135.1486409555 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.158 0.186 0.227 + 0.257 0.297 0.323 0.336 0.364 0.381 0.415 0.451 + 0.467 0.482 0.507 0.514 0.521 0.531 0.538 0.586 + 0.601 0.606 0.614 0.654 0.779 0.789 0.853 0.892 + 0.909 0.927 0.984 1.006 1.017 1.040 1.091 1.095 + 1.108 1.146 1.165 1.224 1.230 1.242 1.269 1.281 + 1.315 1.333 1.340 1.369 1.383 1.418 1.456 1.495 + 1.560 1.562 1.597 1.629 1.688 1.733 1.828 1.854 + 2.214 2.244 2.303 2.369 2.393 2.476 2.499 2.541 + 2.600 2.649 2.667 2.673 2.803 2.842 2.846 2.851 + 2.883 2.938 2.948 2.986 3.007 3.014 3.031 3.047 + 3.091 3.118 3.152 3.199 3.238 3.247 3.302 3.316 + 3.328 3.349 3.351 3.401 3.429 3.436 3.467 3.480 + 3.502 3.538 3.562 3.567 3.646 3.656 3.668 3.702 + 3.735 3.764 3.797 3.837 3.855 3.886 3.907 3.928 + 3.953 3.974 3.995 4.034 4.061 4.084 4.121 4.135 + 4.138 4.152 4.213 4.241 4.284 4.302 4.327 4.345 + 4.409 4.444 4.463 4.653 4.701 4.729 4.762 4.827 + 4.857 4.901 4.926 4.934 4.950 5.043 5.068 5.119 + 5.139 5.190 5.274 5.304 5.344 5.369 5.404 5.412 + 5.516 5.556 5.669 5.723 5.759 5.812 5.821 5.870 + 6.036 6.075 6.134 6.724 11.716 12.714 13.479 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.158 0.186 0.227 + 0.257 0.297 0.323 0.336 0.364 0.381 0.415 0.451 + 0.467 0.482 0.507 0.514 0.521 0.531 0.538 0.586 + 0.601 0.606 0.614 0.654 0.779 0.789 0.853 0.892 + 0.909 0.927 0.984 1.006 1.017 1.040 1.091 1.095 + 1.108 1.146 1.165 1.224 1.230 1.242 1.269 1.281 + 1.315 1.333 1.340 1.369 1.383 1.418 1.456 1.495 + 1.560 1.562 1.597 1.629 1.688 1.733 1.828 1.854 + 2.214 2.244 2.303 2.369 2.393 2.476 2.499 2.541 + 2.600 2.649 2.667 2.673 2.803 2.842 2.846 2.851 + 2.883 2.938 2.948 2.986 3.007 3.014 3.031 3.047 + 3.091 3.118 3.152 3.199 3.238 3.247 3.302 3.316 + 3.328 3.349 3.351 3.401 3.429 3.436 3.467 3.480 + 3.502 3.538 3.562 3.567 3.646 3.656 3.668 3.702 + 3.735 3.764 3.797 3.837 3.855 3.886 3.907 3.928 + 3.953 3.974 3.995 4.034 4.061 4.084 4.121 4.135 + 4.138 4.152 4.213 4.241 4.284 4.302 4.327 4.345 + 4.409 4.444 4.463 4.653 4.701 4.729 4.762 4.827 + 4.857 4.901 4.926 4.934 4.950 5.043 5.068 5.119 + 5.139 5.190 5.274 5.304 5.344 5.369 5.404 5.412 + 5.516 5.556 5.669 5.723 5.759 5.812 5.821 5.870 + 6.036 6.075 6.134 6.724 11.716 12.714 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332643 0.000000 + 2 C -0.116475 0.000000 + 3 N -0.423082 0.000000 + 4 H 0.107417 0.000000 + 5 H 0.100268 0.000000 + 6 H 0.097880 0.000000 + 7 H 0.113431 0.000000 + 8 H 0.110757 0.000000 + 9 H 0.168883 0.000000 + 10 H 0.173563 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9718 Y -0.8289 Z 0.1194 + Tot 1.2828 + Quadrupole Moments (Debye-Ang) + XX -24.3682 XY 2.1796 YY -20.2532 + XZ -0.0230 YZ -0.1057 ZZ -19.1124 + Octopole Moments (Debye-Ang^2) + XXX 3.7761 XXY -3.5143 XYY -2.5842 + YYY -1.8293 XXZ -0.8143 XYZ 0.1216 + YYZ -0.0031 XZZ -2.0783 YZZ -0.4192 + ZZZ 1.8427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.6576 XXXY 10.8817 XXYY -39.2624 + XYYY 5.8754 YYYY -58.4663 XXXZ 9.2224 + XXYZ 0.8133 XYYZ 3.3779 YYYZ 4.6317 + XXZZ -34.0006 XYZZ 2.9255 YYZZ -17.0662 + XZZZ 6.5317 YZZZ 1.7649 ZZZZ -41.1030 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0038070 -0.0024986 0.0000485 -0.0012287 -0.0001501 -0.0003669 + 2 0.0047279 -0.0045920 0.0020209 -0.0023032 -0.0022173 0.0018339 + 3 -0.0023203 -0.0072300 0.0050038 0.0012168 -0.0026916 0.0038370 + 7 8 9 10 + 1 0.0041841 -0.0039196 0.0008380 -0.0007136 + 2 0.0028637 -0.0026548 0.0007992 -0.0004783 + 3 -0.0004539 0.0026976 -0.0003211 0.0002617 + Max gradient component = 7.230E-03 + RMS gradient = 2.872E-03 + Gradient time: CPU 6.05 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2420206458 -0.2701446067 -0.0696583525 + 2 C -0.0579092269 0.5399460227 -0.1999473482 + 3 N -1.2773308887 -0.1285375222 0.2498081158 + 4 H 1.7229281579 -0.1073331126 0.8949346193 + 5 H 1.9534233932 -0.0759780180 -0.8723412558 + 6 H 0.9996237537 -1.3321220525 -0.0918112330 + 7 H -0.1760195212 0.8852506236 -1.2272513756 + 8 H 0.0021008778 1.4386075397 0.4129788914 + 9 H -1.4361675425 -0.9616971048 -0.3044954185 + 10 H -1.1686727960 -0.4395942363 1.2081410976 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148640956 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.148 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955988 0.045013 0.064930 0.072071 0.075516 0.081069 + 0.082733 0.115317 0.146407 0.160000 0.164744 0.221277 + 0.287848 0.347914 0.348059 0.348318 0.348779 0.351148 + 0.367783 0.454106 0.454538 1.049108 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005289 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075629 + Step Taken. Stepsize is 0.090072 + + Maximum Tolerance Cnvgd? + Gradient 0.008045 0.000300 NO + Displacement 0.066095 0.001200 NO + Energy change 0.000151 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075964 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2392594319 -0.2723228008 -0.0661682615 + 2 C -0.0571443822 0.5413783587 -0.1984347162 + 3 N -1.2763495158 -0.1291156522 0.2478295784 + 4 H 1.7152778529 -0.1139052184 0.9013917525 + 5 H 1.9546137402 -0.0637113262 -0.8593105434 + 6 H 1.0029775160 -1.3371750580 -0.1072610245 + 7 H -0.1913292245 0.8767188744 -1.2260446505 + 8 H 0.0187576472 1.4476381266 0.4031554276 + 9 H -1.4387921790 -0.9654897520 -0.3015872047 + 10 H -1.1632740335 -0.4356180194 1.2067873829 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8116695123 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536316 + N ( 3) 2.539171 1.461224 + H ( 4) 1.089891 2.186434 3.062223 + H ( 5) 1.088267 2.202285 3.416015 1.777603 + H ( 6) 1.091526 2.158966 2.604002 1.738143 1.758664 + H ( 7) 2.170759 1.089239 2.088367 3.023652 2.371492 2.753066 + H ( 8) 2.160591 1.090403 2.046358 2.358991 2.761437 2.997399 + H ( 9) 2.776304 2.047008 1.013789 3.481453 3.555202 2.477529 + H ( 10) 2.723830 2.037816 1.013079 2.912529 3.758763 2.689270 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739074 + H ( 9) 2.409257 2.905908 + H ( 10) 2.930115 2.364250 1.622303 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0706797382 3.47E-02 + 2 -134.9328515410 1.34E-02 + 3 -135.0977546313 3.97E-03 + 4 -135.1196491223 2.86E-03 + 5 -135.1488957115 2.89E-04 + 6 -135.1492006272 5.81E-05 + 7 -135.1492153169 8.45E-06 + 8 -135.1492156576 3.07E-06 + 9 -135.1492156941 8.85E-07 + 10 -135.1492156981 1.12E-07 + 11 -135.1492156981 2.80E-08 + 12 -135.1492156980 6.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.29 s + SCF energy in the final basis set = -135.1492156980 + Total energy in the final basis set = -135.1492156980 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.141 0.159 0.186 0.226 + 0.257 0.296 0.323 0.337 0.364 0.379 0.416 0.451 + 0.467 0.483 0.507 0.514 0.521 0.531 0.539 0.587 + 0.601 0.608 0.614 0.654 0.776 0.788 0.850 0.895 + 0.907 0.925 0.985 1.007 1.018 1.040 1.092 1.096 + 1.108 1.147 1.169 1.225 1.231 1.245 1.265 1.280 + 1.314 1.333 1.338 1.370 1.383 1.417 1.458 1.496 + 1.561 1.564 1.597 1.629 1.688 1.734 1.827 1.855 + 2.214 2.245 2.307 2.366 2.393 2.473 2.498 2.539 + 2.599 2.648 2.669 2.677 2.803 2.843 2.847 2.851 + 2.879 2.936 2.947 2.986 3.009 3.015 3.028 3.048 + 3.094 3.118 3.152 3.199 3.236 3.250 3.299 3.316 + 3.329 3.350 3.352 3.399 3.428 3.436 3.466 3.481 + 3.501 3.540 3.561 3.573 3.648 3.654 3.670 3.704 + 3.735 3.762 3.799 3.836 3.856 3.886 3.906 3.928 + 3.953 3.974 3.998 4.036 4.061 4.083 4.118 4.129 + 4.137 4.154 4.212 4.242 4.285 4.301 4.327 4.347 + 4.410 4.444 4.467 4.654 4.701 4.727 4.767 4.825 + 4.857 4.904 4.923 4.933 4.944 5.042 5.074 5.117 + 5.138 5.196 5.276 5.300 5.339 5.369 5.398 5.413 + 5.513 5.555 5.670 5.732 5.757 5.813 5.817 5.869 + 6.038 6.074 6.131 6.724 11.739 12.715 13.469 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.504 + -0.479 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.116 0.141 0.159 0.186 0.226 + 0.257 0.296 0.323 0.337 0.364 0.379 0.416 0.451 + 0.467 0.483 0.507 0.514 0.521 0.531 0.539 0.587 + 0.601 0.608 0.614 0.654 0.776 0.788 0.850 0.895 + 0.907 0.925 0.985 1.007 1.018 1.040 1.092 1.096 + 1.108 1.147 1.169 1.225 1.231 1.245 1.265 1.280 + 1.314 1.333 1.338 1.370 1.383 1.417 1.458 1.496 + 1.561 1.564 1.597 1.629 1.688 1.734 1.827 1.855 + 2.214 2.245 2.307 2.366 2.393 2.473 2.498 2.539 + 2.599 2.648 2.669 2.677 2.803 2.843 2.847 2.851 + 2.879 2.936 2.947 2.986 3.009 3.015 3.028 3.048 + 3.094 3.118 3.152 3.199 3.236 3.250 3.299 3.316 + 3.329 3.350 3.352 3.399 3.428 3.436 3.466 3.481 + 3.501 3.540 3.561 3.573 3.648 3.654 3.670 3.704 + 3.735 3.762 3.799 3.836 3.856 3.886 3.906 3.928 + 3.953 3.974 3.998 4.036 4.061 4.083 4.118 4.129 + 4.137 4.154 4.212 4.242 4.285 4.301 4.327 4.347 + 4.410 4.444 4.467 4.654 4.701 4.727 4.767 4.825 + 4.857 4.904 4.923 4.933 4.944 5.042 5.074 5.117 + 5.138 5.196 5.276 5.300 5.339 5.369 5.398 5.413 + 5.513 5.555 5.670 5.732 5.757 5.813 5.817 5.869 + 6.038 6.074 6.131 6.724 11.739 12.715 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332318 0.000000 + 2 C -0.116802 0.000000 + 3 N -0.423136 0.000000 + 4 H 0.107211 0.000000 + 5 H 0.100643 0.000000 + 6 H 0.097723 0.000000 + 7 H 0.113614 0.000000 + 8 H 0.110612 0.000000 + 9 H 0.170097 0.000000 + 10 H 0.172355 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9776 Y -0.8228 Z 0.1173 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -24.3589 XY 2.2015 YY -20.2141 + XZ 0.0220 YZ -0.0810 ZZ -19.1533 + Octopole Moments (Debye-Ang^2) + XXX 3.7896 XXY -3.5038 XYY -2.5612 + YYY -1.8059 XXZ -0.8554 XYZ 0.1307 + YYZ -0.0367 XZZ -2.0828 YZZ -0.4158 + ZZZ 1.8101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2198 XXXY 10.9544 XXYY -39.1528 + XYYY 5.9108 YYYY -58.4936 XXXZ 9.1149 + XXYZ 0.8170 XYYZ 3.3349 YYYZ 4.6994 + XXZZ -34.0091 XYZZ 2.8879 YYZZ -17.1271 + XZZZ 6.4621 YZZZ 1.7911 ZZZZ -41.0355 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0036749 -0.0016626 0.0000763 -0.0008548 -0.0010961 -0.0003366 + 2 0.0049627 -0.0027333 0.0005644 -0.0016577 -0.0021451 0.0002034 + 3 -0.0014743 -0.0049812 0.0017543 0.0008484 -0.0016583 0.0032211 + 7 8 9 10 + 1 0.0020093 -0.0017472 -0.0002019 0.0001387 + 2 0.0023036 -0.0014811 -0.0000971 0.0000802 + 3 0.0004398 0.0021269 -0.0000935 -0.0001832 + Max gradient component = 4.981E-03 + RMS gradient = 2.012E-03 + Gradient time: CPU 5.93 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2392594319 -0.2723228008 -0.0661682615 + 2 C -0.0571443822 0.5413783587 -0.1984347162 + 3 N -1.2763495158 -0.1291156522 0.2478295784 + 4 H 1.7152778529 -0.1139052184 0.9013917525 + 5 H 1.9546137402 -0.0637113262 -0.8593105434 + 6 H 1.0029775160 -1.3371750580 -0.1072610245 + 7 H -0.1913292245 0.8767188744 -1.2260446505 + 8 H 0.0187576472 1.4476381266 0.4031554276 + 9 H -1.4387921790 -0.9654897520 -0.3015872047 + 10 H -1.1632740335 -0.4356180194 1.2067873829 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149215698 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941108 0.020274 0.045016 0.072075 0.075000 0.081069 + 0.082783 0.115342 0.144695 0.159709 0.160000 0.194882 + 0.231250 0.287355 0.347920 0.348048 0.348375 0.348779 + 0.365837 0.367739 0.454160 0.457913 1.071265 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00119690 + Step Taken. Stepsize is 0.235094 + + Maximum Tolerance Cnvgd? + Gradient 0.003796 0.000300 NO + Displacement 0.172943 0.001200 NO + Energy change -0.000575 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187892 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2327377294 -0.2824907644 -0.0611945593 + 2 C -0.0550027521 0.5407016203 -0.1896834034 + 3 N -1.2779979204 -0.1249332436 0.2510578491 + 4 H 1.7035775866 -0.1298003456 0.9093841896 + 5 H 1.9596990746 -0.0267224674 -0.8286023130 + 6 H 1.0152836113 -1.3489136627 -0.1588741617 + 7 H -0.2114580070 0.8432480468 -1.2240646359 + 8 H 0.0461839908 1.4664058611 0.3789796073 + 9 H -1.4309067806 -0.9672184216 -0.2915061250 + 10 H -1.1781196794 -0.4218790901 1.2148612929 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8503868896 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.533764 + N ( 3) 2.534979 1.460493 + H ( 4) 1.089508 2.179479 3.053393 + H ( 5) 1.087568 2.188427 3.414380 1.759778 + H ( 6) 1.092742 2.171890 2.631599 1.761012 1.757454 + H ( 7) 2.169160 1.089017 2.061764 3.027505 2.372164 2.728571 + H ( 8) 2.158773 1.091121 2.074170 2.361389 2.710946 3.025635 + H ( 9) 2.759873 2.043845 1.013509 3.459537 3.559384 2.479341 + H ( 10) 2.731297 2.039779 1.013444 2.912526 3.765342 2.749102 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739096 + H ( 9) 2.373712 2.924701 + H ( 10) 2.912618 2.400674 1.621863 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0740718784 3.47E-02 + 2 -134.9338157574 1.34E-02 + 3 -135.0984742904 3.97E-03 + 4 -135.1203308868 2.86E-03 + 5 -135.1496380095 2.87E-04 + 6 -135.1499380889 5.83E-05 + 7 -135.1499528419 8.42E-06 + 8 -135.1499531797 3.03E-06 + 9 -135.1499532153 8.84E-07 + 10 -135.1499532193 1.09E-07 + 11 -135.1499532193 2.65E-08 + 12 -135.1499532192 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 27.76 s + SCF energy in the final basis set = -135.1499532192 + Total energy in the final basis set = -135.1499532192 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.321 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.507 0.513 0.523 0.533 0.540 0.587 + 0.600 0.610 0.618 0.655 0.770 0.786 0.846 0.893 + 0.904 0.922 0.985 1.009 1.017 1.039 1.094 1.097 + 1.110 1.146 1.177 1.220 1.236 1.247 1.260 1.277 + 1.310 1.330 1.340 1.374 1.386 1.416 1.460 1.500 + 1.563 1.569 1.596 1.627 1.688 1.738 1.824 1.857 + 2.214 2.245 2.311 2.363 2.394 2.463 2.495 2.541 + 2.598 2.645 2.672 2.684 2.800 2.837 2.849 2.853 + 2.874 2.928 2.948 2.979 3.009 3.016 3.028 3.056 + 3.095 3.120 3.152 3.196 3.229 3.257 3.290 3.312 + 3.333 3.350 3.358 3.398 3.425 3.435 3.466 3.489 + 3.500 3.541 3.559 3.589 3.646 3.655 3.672 3.713 + 3.732 3.764 3.800 3.837 3.858 3.886 3.901 3.930 + 3.946 3.974 4.003 4.040 4.063 4.076 4.105 4.124 + 4.135 4.161 4.208 4.245 4.281 4.301 4.329 4.349 + 4.404 4.445 4.473 4.655 4.704 4.728 4.782 4.822 + 4.848 4.903 4.915 4.923 4.948 5.040 5.087 5.117 + 5.137 5.214 5.276 5.295 5.334 5.367 5.387 5.414 + 5.509 5.552 5.670 5.747 5.753 5.799 5.822 5.870 + 6.044 6.075 6.129 6.726 11.805 12.724 13.443 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.321 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.507 0.513 0.523 0.533 0.540 0.587 + 0.600 0.610 0.618 0.655 0.770 0.786 0.846 0.893 + 0.904 0.922 0.985 1.009 1.017 1.039 1.094 1.097 + 1.110 1.146 1.177 1.220 1.236 1.247 1.260 1.277 + 1.310 1.330 1.340 1.374 1.386 1.416 1.460 1.500 + 1.563 1.569 1.596 1.627 1.688 1.738 1.824 1.857 + 2.214 2.245 2.311 2.363 2.394 2.463 2.495 2.541 + 2.598 2.645 2.672 2.684 2.800 2.837 2.849 2.853 + 2.874 2.928 2.948 2.979 3.009 3.016 3.028 3.056 + 3.095 3.120 3.152 3.196 3.229 3.257 3.290 3.312 + 3.333 3.350 3.358 3.398 3.425 3.435 3.466 3.489 + 3.500 3.541 3.559 3.589 3.646 3.655 3.672 3.713 + 3.732 3.764 3.800 3.837 3.858 3.886 3.901 3.930 + 3.946 3.974 4.003 4.040 4.063 4.076 4.105 4.124 + 4.135 4.161 4.208 4.245 4.281 4.301 4.329 4.349 + 4.404 4.445 4.473 4.655 4.704 4.728 4.782 4.822 + 4.848 4.903 4.915 4.923 4.948 5.040 5.087 5.117 + 5.137 5.214 5.276 5.295 5.334 5.367 5.387 5.414 + 5.509 5.552 5.670 5.747 5.753 5.799 5.822 5.870 + 6.044 6.075 6.129 6.726 11.805 12.724 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330263 0.000000 + 2 C -0.118869 0.000000 + 3 N -0.422912 0.000000 + 4 H 0.106020 0.000000 + 5 H 0.100566 0.000000 + 6 H 0.098329 0.000000 + 7 H 0.113371 0.000000 + 8 H 0.111409 0.000000 + 9 H 0.171309 0.000000 + 10 H 0.171038 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9878 Y -0.8110 Z 0.1286 + Tot 1.2845 + Quadrupole Moments (Debye-Ang) + XX -24.3371 XY 2.2494 YY -20.1473 + XZ 0.0143 YZ 0.0015 ZZ -19.2300 + Octopole Moments (Debye-Ang^2) + XXX 3.9572 XXY -3.3977 XYY -2.4370 + YYY -1.7175 XXZ -0.7868 XYZ 0.1743 + YYZ -0.1557 XZZ -2.1929 YZZ -0.4099 + ZZZ 1.6988 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.9180 XXXY 11.3331 XXYY -39.0680 + XYYY 6.0724 YYYY -58.2568 XXXZ 9.0450 + XXYZ 0.7200 XYYZ 3.2811 YYYZ 4.7933 + XXZZ -34.0337 XYZZ 2.9454 YYZZ -17.2680 + XZZZ 6.5277 YZZZ 1.7315 ZZZZ -40.9744 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008364 0.0000537 0.0000606 0.0004122 -0.0014514 0.0000629 + 2 0.0012425 0.0005570 -0.0011329 0.0013430 -0.0014443 -0.0014059 + 3 -0.0000046 0.0007472 -0.0030583 -0.0005715 0.0001034 0.0009822 + 7 8 9 10 + 1 -0.0007328 0.0008176 -0.0003792 0.0003202 + 2 0.0007144 0.0001622 -0.0002538 0.0002180 + 3 0.0012002 0.0006390 0.0001298 -0.0001673 + Max gradient component = 3.058E-03 + RMS gradient = 9.521E-04 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2327377294 -0.2824907644 -0.0611945593 + 2 C -0.0550027521 0.5407016203 -0.1896834034 + 3 N -1.2779979204 -0.1249332436 0.2510578491 + 4 H 1.7035775866 -0.1298003456 0.9093841896 + 5 H 1.9596990746 -0.0267224674 -0.8286023130 + 6 H 1.0152836113 -1.3489136627 -0.1588741617 + 7 H -0.2114580070 0.8432480468 -1.2240646359 + 8 H 0.0461839908 1.4664058611 0.3789796073 + 9 H -1.4309067806 -0.9672184216 -0.2915061250 + 10 H -1.1781196794 -0.4218790901 1.2148612929 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149953219 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.918822 0.014819 0.045017 0.072074 0.074873 0.081073 + 0.082782 0.115354 0.149237 0.159948 0.160000 0.161527 + 0.198383 0.233807 0.287331 0.347918 0.348094 0.348374 + 0.348778 0.367436 0.374952 0.454158 0.457984 1.107368 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000292 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00021100 + Step Taken. Stepsize is 0.101842 + + Maximum Tolerance Cnvgd? + Gradient 0.002775 0.000300 NO + Displacement 0.070986 0.001200 NO + Energy change -0.000738 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088302 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2299158572 -0.2878749104 -0.0594854560 + 2 C -0.0542031817 0.5396828965 -0.1855284799 + 3 N -1.2800855762 -0.1223547889 0.2543758590 + 4 H 1.7038270049 -0.1406429682 0.9107282627 + 5 H 1.9624049245 -0.0070801303 -0.8154574036 + 6 H 1.0181618939 -1.3509722832 -0.1846351146 + 7 H -0.2092236279 0.8262466581 -1.2259859238 + 8 H 0.0485571321 1.4728963102 0.3692143341 + 9 H -1.4268226993 -0.9684411496 -0.2839237087 + 10 H -1.1885348744 -0.4130621014 1.2210553714 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8415313064 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532873 + N ( 3) 2.534958 1.461026 + H ( 4) 1.089763 2.180663 3.055301 + H ( 5) 1.089440 2.182308 3.416369 1.750548 + H ( 6) 1.091182 2.173602 2.642759 1.770552 1.759425 + H ( 7) 2.161738 1.090276 2.058655 3.026580 2.361978 2.707613 + H ( 8) 2.163263 1.090498 2.079256 2.374166 2.693806 3.036629 + H ( 9) 2.751691 2.041618 1.013489 3.451581 3.562809 2.476719 + H ( 10) 2.739409 2.042770 1.013588 2.921690 3.773676 2.779416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740480 + H ( 9) 2.364515 2.926340 + H ( 10) 2.912550 2.410989 1.621786 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.08E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0738849581 3.47E-02 + 2 -134.9338264886 1.34E-02 + 3 -135.0985502345 3.97E-03 + 4 -135.1204252833 2.86E-03 + 5 -135.1497712568 2.87E-04 + 6 -135.1500713320 5.84E-05 + 7 -135.1500861306 8.43E-06 + 8 -135.1500864687 3.03E-06 + 9 -135.1500865041 8.86E-07 + 10 -135.1500865081 1.09E-07 + 11 -135.1500865082 2.63E-08 + 12 -135.1500865081 5.48E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 27.91 s + SCF energy in the final basis set = -135.1500865081 + Total energy in the final basis set = -135.1500865081 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.523 0.533 0.540 0.586 + 0.600 0.611 0.620 0.655 0.769 0.785 0.845 0.890 + 0.901 0.922 0.984 1.011 1.016 1.038 1.095 1.097 + 1.113 1.146 1.178 1.217 1.238 1.247 1.257 1.278 + 1.309 1.330 1.340 1.375 1.387 1.416 1.460 1.503 + 1.561 1.573 1.596 1.626 1.687 1.740 1.823 1.857 + 2.213 2.245 2.313 2.364 2.396 2.458 2.493 2.542 + 2.597 2.646 2.674 2.684 2.798 2.834 2.847 2.855 + 2.872 2.926 2.949 2.976 3.009 3.017 3.030 3.060 + 3.093 3.120 3.152 3.195 3.228 3.259 3.287 3.311 + 3.334 3.348 3.359 3.398 3.424 3.433 3.467 3.493 + 3.500 3.540 3.557 3.594 3.645 3.654 3.673 3.719 + 3.728 3.768 3.799 3.837 3.858 3.885 3.899 3.930 + 3.941 3.973 4.004 4.041 4.063 4.072 4.102 4.120 + 4.140 4.161 4.204 4.246 4.278 4.302 4.328 4.349 + 4.399 4.446 4.473 4.657 4.705 4.731 4.786 4.819 + 4.845 4.898 4.910 4.923 4.951 5.039 5.088 5.121 + 5.135 5.218 5.270 5.297 5.333 5.366 5.385 5.413 + 5.509 5.551 5.669 5.749 5.753 5.793 5.823 5.871 + 6.043 6.074 6.129 6.726 11.831 12.724 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.523 0.533 0.540 0.586 + 0.600 0.611 0.620 0.655 0.769 0.785 0.845 0.890 + 0.901 0.922 0.984 1.011 1.016 1.038 1.095 1.097 + 1.113 1.146 1.178 1.217 1.238 1.247 1.257 1.278 + 1.309 1.330 1.340 1.375 1.387 1.416 1.460 1.503 + 1.561 1.573 1.596 1.626 1.687 1.740 1.823 1.857 + 2.213 2.245 2.313 2.364 2.396 2.458 2.493 2.542 + 2.597 2.646 2.674 2.684 2.798 2.834 2.847 2.855 + 2.872 2.926 2.949 2.976 3.009 3.017 3.030 3.060 + 3.093 3.120 3.152 3.195 3.228 3.259 3.287 3.311 + 3.334 3.348 3.359 3.398 3.424 3.433 3.467 3.493 + 3.500 3.540 3.557 3.594 3.645 3.654 3.673 3.719 + 3.728 3.768 3.799 3.837 3.858 3.885 3.899 3.930 + 3.941 3.973 4.004 4.041 4.063 4.072 4.102 4.120 + 4.140 4.161 4.204 4.246 4.278 4.302 4.328 4.349 + 4.399 4.446 4.473 4.657 4.705 4.731 4.786 4.819 + 4.845 4.898 4.910 4.923 4.951 5.039 5.088 5.121 + 5.135 5.218 5.270 5.297 5.333 5.366 5.385 5.413 + 5.509 5.551 5.669 5.749 5.753 5.793 5.823 5.871 + 6.043 6.074 6.129 6.726 11.831 12.724 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328982 0.000000 + 2 C -0.119844 0.000000 + 3 N -0.422855 0.000000 + 4 H 0.105375 0.000000 + 5 H 0.099626 0.000000 + 6 H 0.099232 0.000000 + 7 H 0.112771 0.000000 + 8 H 0.112420 0.000000 + 9 H 0.171281 0.000000 + 10 H 0.170978 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9924 Y -0.8056 Z 0.1385 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.3332 XY 2.2685 YY -20.1244 + XZ -0.0170 YZ 0.0369 ZZ -19.2575 + Octopole Moments (Debye-Ang^2) + XXX 4.0783 XXY -3.3378 XYY -2.3865 + YYY -1.6673 XXZ -0.7030 XYZ 0.1751 + YYZ -0.2129 XZZ -2.2454 YZZ -0.3991 + ZZZ 1.6458 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.0157 XXXY 11.5456 XXYY -39.0821 + XYYY 6.1485 YYYY -58.0683 XXXZ 9.1404 + XXYZ 0.6551 XYYZ 3.2673 YYYZ 4.8432 + XXZZ -34.0897 XYZZ 2.9884 YYZZ -17.3251 + XZZZ 6.6197 YZZZ 1.6962 ZZZZ -41.0115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016457 0.0008615 -0.0001838 0.0014666 -0.0006267 0.0001230 + 2 -0.0024092 0.0020134 -0.0013974 0.0027144 -0.0005805 -0.0006964 + 3 0.0006184 0.0032028 -0.0034191 -0.0012100 0.0002330 0.0001875 + 7 8 9 10 + 1 -0.0006298 0.0007131 -0.0001876 0.0001095 + 2 0.0001699 0.0003194 -0.0002235 0.0000898 + 3 0.0004532 0.0000571 0.0000067 -0.0001298 + Max gradient component = 3.419E-03 + RMS gradient = 1.308E-03 + Gradient time: CPU 5.97 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2299158572 -0.2878749104 -0.0594854560 + 2 C -0.0542031817 0.5396828965 -0.1855284799 + 3 N -1.2800855762 -0.1223547889 0.2543758590 + 4 H 1.7038270049 -0.1406429682 0.9107282627 + 5 H 1.9624049245 -0.0070801303 -0.8154574036 + 6 H 1.0181618939 -1.3509722832 -0.1846351146 + 7 H -0.2092236279 0.8262466581 -1.2259859238 + 8 H 0.0485571321 1.4728963102 0.3692143341 + 9 H -1.4268226993 -0.9684411496 -0.2839237087 + 10 H -1.1885348744 -0.4130621014 1.2210553714 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150086508 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013449 0.045015 0.072074 0.074336 0.081060 0.082776 + 0.115397 0.141279 0.158309 0.159963 0.160000 0.160034 + 0.189577 0.227552 0.287402 0.347825 0.348051 0.348309 + 0.348839 0.355324 0.367722 0.454158 0.457274 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004026 + Step Taken. Stepsize is 0.034916 + + Maximum Tolerance Cnvgd? + Gradient 0.001219 0.000300 NO + Displacement 0.020931 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2294638237 -0.2899978949 -0.0590142059 + 2 C -0.0539784799 0.5385512756 -0.1840478638 + 3 N -1.2816866004 -0.1207906962 0.2558296914 + 4 H 1.7069236696 -0.1458577017 0.9101954185 + 5 H 1.9634909547 0.0012909032 -0.8113697033 + 6 H 1.0189729613 -1.3509895874 -0.1942865927 + 7 H -0.2043105537 0.8192685915 -1.2273694898 + 8 H 0.0449055035 1.4737685759 0.3667116620 + 9 H -1.4260273577 -0.9685942896 -0.2801987475 + 10 H -1.1937570680 -0.4082516435 1.2239075716 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8280149755 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532759 + N ( 3) 2.536461 1.461332 + H ( 4) 1.090005 2.183245 3.059512 + H ( 5) 1.090726 2.179992 3.418332 1.746787 + H ( 6) 1.090096 2.172946 2.647457 1.773556 1.761127 + H ( 7) 2.156672 1.090835 2.060177 3.025470 2.354041 2.696980 + H ( 8) 2.166862 1.089837 2.077200 2.383457 2.690174 3.040195 + H ( 9) 2.749736 2.040405 1.013376 3.450988 3.565341 2.476214 + H ( 10) 2.744426 2.043984 1.013677 2.929371 3.778663 2.792168 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741141 + H ( 9) 2.363510 2.923572 + H ( 10) 2.914544 2.410616 1.621810 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0735215071 3.47E-02 + 2 -134.9337722983 1.34E-02 + 3 -135.0985609718 3.97E-03 + 4 -135.1204472157 2.86E-03 + 5 -135.1497927399 2.88E-04 + 6 -135.1500936631 5.84E-05 + 7 -135.1501084636 8.43E-06 + 8 -135.1501088019 3.03E-06 + 9 -135.1501088373 8.87E-07 + 10 -135.1501088413 1.09E-07 + 11 -135.1501088414 2.63E-08 + 12 -135.1501088413 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 26.66 s + SCF energy in the final basis set = -135.1501088413 + Total energy in the final basis set = -135.1501088413 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.213 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.833 2.846 2.856 + 2.872 2.926 2.949 2.974 3.008 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.228 3.259 3.286 3.311 + 3.333 3.347 3.359 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.770 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.041 4.063 4.069 4.102 4.119 + 4.144 4.160 4.203 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.088 5.123 + 5.135 5.219 5.268 5.299 5.333 5.365 5.385 5.413 + 5.510 5.550 5.669 5.748 5.754 5.792 5.823 5.871 + 6.043 6.074 6.129 6.726 11.839 12.724 13.419 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.213 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.833 2.846 2.856 + 2.872 2.926 2.949 2.974 3.008 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.228 3.259 3.286 3.311 + 3.333 3.347 3.359 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.770 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.041 4.063 4.069 4.102 4.119 + 4.144 4.160 4.203 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.088 5.123 + 5.135 5.219 5.268 5.299 5.333 5.365 5.385 5.413 + 5.510 5.550 5.669 5.748 5.754 5.792 5.823 5.871 + 6.043 6.074 6.129 6.726 11.839 12.724 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328387 0.000000 + 2 C -0.120255 0.000000 + 3 N -0.422827 0.000000 + 4 H 0.105111 0.000000 + 5 H 0.099042 0.000000 + 6 H 0.099719 0.000000 + 7 H 0.112487 0.000000 + 8 H 0.112933 0.000000 + 9 H 0.171045 0.000000 + 10 H 0.171132 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9935 Y -0.8043 Z 0.1442 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3297 XY 2.2739 YY -20.1220 + XZ -0.0382 YZ 0.0488 ZZ -19.2642 + Octopole Moments (Debye-Ang^2) + XXX 4.1349 XXY -3.3152 XYY -2.3717 + YYY -1.6469 XXZ -0.6514 XYZ 0.1651 + YYZ -0.2317 XZZ -2.2661 YZZ -0.3888 + ZZZ 1.6289 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2134 XXXY 11.6640 XXYY -39.1195 + XYYY 6.1853 YYYY -57.9466 XXXZ 9.2135 + XXYZ 0.6212 XYYZ 3.2665 YYYZ 4.8558 + XXZZ -34.1364 XYZZ 3.0137 YYZZ -17.3368 + XZZZ 6.6679 YZZZ 1.6761 ZZZZ -41.0337 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027730 0.0011275 -0.0004361 0.0020528 -0.0000366 0.0000651 + 2 -0.0042015 0.0023855 -0.0012191 0.0031500 -0.0000493 -0.0000836 + 3 0.0007590 0.0038057 -0.0030543 -0.0014461 0.0001182 0.0000252 + 7 8 9 10 + 1 -0.0001261 0.0001245 0.0000056 -0.0000036 + 2 -0.0000260 0.0000918 -0.0000556 0.0000077 + 3 0.0000143 -0.0000883 -0.0000607 -0.0000729 + Max gradient component = 4.202E-03 + RMS gradient = 1.578E-03 + Gradient time: CPU 6.21 s wall 6.86 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2294638237 -0.2899978949 -0.0590142059 + 2 C -0.0539784799 0.5385512756 -0.1840478638 + 3 N -1.2816866004 -0.1207906962 0.2558296914 + 4 H 1.7069236696 -0.1458577017 0.9101954185 + 5 H 1.9634909547 0.0012909032 -0.8113697033 + 6 H 1.0189729613 -1.3509895874 -0.1942865927 + 7 H -0.2043105537 0.8192685915 -1.2273694898 + 8 H 0.0449055035 1.4737685759 0.3667116620 + 9 H -1.4260273577 -0.9685942896 -0.2801987475 + 10 H -1.1937570680 -0.4082516435 1.2239075716 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150108841 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014378 0.045039 0.072077 0.073547 0.080990 0.082786 + 0.115403 0.125858 0.156934 0.159967 0.160020 0.160160 + 0.186218 0.224180 0.287501 0.346395 0.348066 0.348329 + 0.348676 0.351191 0.367701 0.454156 0.456751 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000121 + Step Taken. Stepsize is 0.003131 + + Maximum Tolerance Cnvgd? + Gradient 0.000260 0.000300 YES + Displacement 0.002212 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004717 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8265568249 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532714 + N ( 3) 2.536695 1.461386 + H ( 4) 1.090036 2.183774 3.060322 + H ( 5) 1.090889 2.179714 3.418467 1.746655 + H ( 6) 1.089953 2.172526 2.647464 1.773539 1.761427 + H ( 7) 2.155837 1.090858 2.060995 3.025143 2.352430 2.695880 + H ( 8) 2.167424 1.089733 2.076133 2.384803 2.690710 3.040172 + H ( 9) 2.749900 2.040473 1.013361 3.451443 3.565664 2.476073 + H ( 10) 2.745083 2.044171 1.013702 2.930634 3.779281 2.792897 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741269 + H ( 9) 2.364459 2.922780 + H ( 10) 2.915263 2.409519 1.621764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.12E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0734992774 3.47E-02 + 2 -134.9337713779 1.34E-02 + 3 -135.0985615062 3.97E-03 + 4 -135.1204477677 2.86E-03 + 5 -135.1497931733 2.88E-04 + 6 -135.1500943278 5.84E-05 + 7 -135.1501091274 8.43E-06 + 8 -135.1501094658 3.03E-06 + 9 -135.1501095012 8.87E-07 + 10 -135.1501095052 1.09E-07 + 11 -135.1501095052 2.63E-08 + 12 -135.1501095052 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 25.56 s + SCF energy in the final basis set = -135.1501095052 + Total energy in the final basis set = -135.1501095052 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328301 0.000000 + 2 C -0.120241 0.000000 + 3 N -0.422864 0.000000 + 4 H 0.105097 0.000000 + 5 H 0.098955 0.000000 + 6 H 0.099756 0.000000 + 7 H 0.112467 0.000000 + 8 H 0.112970 0.000000 + 9 H 0.170979 0.000000 + 10 H 0.171183 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8042 Z 0.1451 + Tot 1.2863 + Quadrupole Moments (Debye-Ang) + XX -24.3292 XY 2.2740 YY -20.1230 + XZ -0.0422 YZ 0.0487 ZZ -19.2632 + Octopole Moments (Debye-Ang^2) + XXX 4.1347 XXY -3.3143 XYY -2.3736 + YYY -1.6468 XXZ -0.6424 XYZ 0.1620 + YYZ -0.2310 XZZ -2.2673 YZZ -0.3862 + ZZZ 1.6303 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2405 XXXY 11.6740 XXYY -39.1246 + XYYY 6.1858 YYYY -57.9327 XXXZ 9.2223 + XXYZ 0.6172 XYYZ 3.2674 YYYZ 4.8561 + XXZZ -34.1405 XYZZ 3.0157 YYZZ -17.3353 + XZZZ 6.6715 YZZZ 1.6741 ZZZZ -41.0356 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028839 0.0011676 -0.0004473 0.0021106 0.0000285 0.0000401 + 2 -0.0043383 0.0023687 -0.0011412 0.0031435 0.0000252 0.0000077 + 3 0.0007593 0.0037019 -0.0029232 -0.0014563 0.0000705 0.0000482 + 7 8 9 10 + 1 0.0000222 -0.0000296 0.0000227 -0.0000308 + 2 -0.0000327 0.0000224 -0.0000321 -0.0000230 + 3 -0.0000348 -0.0000596 -0.0000558 -0.0000503 + Max gradient component = 4.338E-03 + RMS gradient = 1.580E-03 + Gradient time: CPU 6.03 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150109505 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014220 0.043578 0.072059 0.072663 0.080078 0.082762 + 0.114517 0.121884 0.156875 0.159969 0.160059 0.160278 + 0.187039 0.223558 0.287635 0.346287 0.348054 0.348341 + 0.348701 0.351754 0.367955 0.454164 0.456694 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001141 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.000759 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532714 + N ( 3) 2.536695 1.461386 + H ( 4) 1.090036 2.183774 3.060322 + H ( 5) 1.090889 2.179714 3.418467 1.746655 + H ( 6) 1.089953 2.172526 2.647464 1.773539 1.761427 + H ( 7) 2.155837 1.090858 2.060995 3.025143 2.352430 2.695880 + H ( 8) 2.167424 1.089733 2.076133 2.384803 2.690710 3.040172 + H ( 9) 2.749900 2.040473 1.013361 3.451443 3.565664 2.476073 + H ( 10) 2.745083 2.044171 1.013702 2.930634 3.779281 2.792897 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741269 + H ( 9) 2.364459 2.922780 + H ( 10) 2.915263 2.409519 1.621764 + + Final energy is -135.150109505185 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089733 +H 1 1.090858 2 105.980027 +N 1 1.461386 2 108.055438 3 114.190050 0 +H 4 1.013361 1 109.752727 2 -176.744768 0 +H 4 1.013702 1 110.042181 2 66.647294 0 +C 1 1.532714 2 110.337605 3 -118.285893 0 +H 7 1.089953 1 110.730043 2 -154.611372 0 +H 7 1.090036 1 111.626097 2 -33.117481 0 +H 7 1.090889 1 111.248076 2 85.605382 0 +$end + +PES scan, value: -90.0000 energy: -135.1501095052 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532714 + N ( 3) 2.536695 1.461386 + H ( 4) 1.090036 2.183774 3.060322 + H ( 5) 1.090889 2.179714 3.418467 1.746655 + H ( 6) 1.089953 2.172526 2.647464 1.773539 1.761427 + H ( 7) 2.155837 1.090858 2.060995 3.025143 2.352430 2.695880 + H ( 8) 2.167424 1.089733 2.076133 2.384803 2.690710 3.040172 + H ( 9) 2.749900 2.040473 1.013361 3.451443 3.565664 2.476073 + H ( 10) 2.745083 2.044171 1.013702 2.930634 3.779281 2.792897 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741269 + H ( 9) 2.364459 2.922780 + H ( 10) 2.915263 2.409519 1.621764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0734992762 3.47E-02 + 2 -134.9337713767 1.34E-02 + 3 -135.0985615051 3.97E-03 + 4 -135.1204477666 2.86E-03 + 5 -135.1497931721 2.88E-04 + 6 -135.1500943267 5.84E-05 + 7 -135.1501091263 8.43E-06 + 8 -135.1501094647 3.03E-06 + 9 -135.1501095000 8.87E-07 + 10 -135.1501095040 1.09E-07 + 11 -135.1501095041 2.63E-08 + 12 -135.1501095040 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.62 s wall 24.92 s + SCF energy in the final basis set = -135.1501095040 + Total energy in the final basis set = -135.1501095040 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.140 0.161 0.184 0.223 + 0.258 0.294 0.320 0.337 0.366 0.376 0.417 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.622 0.655 0.769 0.785 0.845 0.889 + 0.900 0.922 0.984 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.216 1.238 1.247 1.257 1.279 + 1.309 1.330 1.339 1.374 1.387 1.417 1.459 1.504 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.857 + 2.214 2.244 2.313 2.365 2.396 2.456 2.492 2.542 + 2.597 2.647 2.674 2.684 2.797 2.832 2.846 2.856 + 2.872 2.926 2.949 2.974 3.009 3.017 3.030 3.061 + 3.092 3.121 3.152 3.194 3.229 3.259 3.286 3.312 + 3.333 3.347 3.358 3.398 3.423 3.433 3.469 3.495 + 3.499 3.539 3.557 3.594 3.646 3.653 3.675 3.720 + 3.726 3.771 3.798 3.837 3.858 3.884 3.899 3.930 + 3.938 3.973 4.004 4.042 4.063 4.069 4.102 4.119 + 4.144 4.160 4.202 4.245 4.277 4.303 4.326 4.349 + 4.397 4.447 4.472 4.658 4.706 4.731 4.787 4.818 + 4.845 4.895 4.910 4.925 4.952 5.039 5.087 5.123 + 5.135 5.219 5.268 5.300 5.333 5.365 5.386 5.413 + 5.510 5.550 5.669 5.747 5.755 5.792 5.822 5.871 + 6.043 6.074 6.129 6.726 11.839 12.723 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328301 0.000000 + 2 C -0.120241 0.000000 + 3 N -0.422864 0.000000 + 4 H 0.105097 0.000000 + 5 H 0.098955 0.000000 + 6 H 0.099756 0.000000 + 7 H 0.112467 0.000000 + 8 H 0.112970 0.000000 + 9 H 0.170979 0.000000 + 10 H 0.171183 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9933 Y -0.8042 Z 0.1451 + Tot 1.2863 + Quadrupole Moments (Debye-Ang) + XX -24.3292 XY 2.2740 YY -20.1230 + XZ -0.0422 YZ 0.0487 ZZ -19.2632 + Octopole Moments (Debye-Ang^2) + XXX 4.1347 XXY -3.3143 XYY -2.3736 + YYY -1.6468 XXZ -0.6424 XYZ 0.1620 + YYZ -0.2310 XZZ -2.2673 YZZ -0.3862 + ZZZ 1.6303 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.2405 XXXY 11.6740 XXYY -39.1246 + XYYY 6.1858 YYYY -57.9327 XXXZ 9.2223 + XXYZ 0.6172 XYYZ 3.2674 YYYZ 4.8561 + XXZZ -34.1405 XYZZ 3.0157 YYZZ -17.3353 + XZZZ 6.6715 YZZZ 1.6741 ZZZZ -41.0356 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028839 0.0011676 -0.0004473 0.0021106 0.0000285 0.0000401 + 2 -0.0043383 0.0023687 -0.0011412 0.0031435 0.0000252 0.0000077 + 3 0.0007593 0.0037019 -0.0029232 -0.0014563 0.0000705 0.0000482 + 7 8 9 10 + 1 0.0000222 -0.0000296 0.0000227 -0.0000308 + 2 -0.0000327 0.0000224 -0.0000321 -0.0000230 + 3 -0.0000348 -0.0000596 -0.0000558 -0.0000503 + Max gradient component = 4.338E-03 + RMS gradient = 1.580E-03 + Gradient time: CPU 6.03 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2295482312 -0.2900652231 -0.0590313268 + 2 C -0.0539054901 0.5383813094 -0.1840753001 + 3 N -1.2818177855 -0.1206535036 0.2558707494 + 4 H 1.7076819994 -0.1463164737 0.9099387897 + 5 H 1.9634201345 0.0018595499 -0.8115270804 + 6 H 1.0187947445 -1.3508174813 -0.1946209876 + 7 H -0.2029346419 0.8189799978 -1.2276391663 + 8 H 0.0436626972 1.4734225482 0.3670120070 + 9 H -1.4261389620 -0.9687214770 -0.2797155029 + 10 H -1.1943140741 -0.4076717138 1.2241455584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150109504 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -90.000 -80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053905 0.072107 0.075363 0.081164 + 0.082915 0.114966 0.136355 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220089 0.291742 0.347102 0.347137 + 0.348085 0.348181 0.348435 0.367914 0.453582 0.454144 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01435766 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01567581 + Step Taken. Stepsize is 0.171953 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.290776 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2372169919 -0.2718574311 -0.0732868806 + 2 C -0.0590607799 0.5329395403 -0.2188475629 + 3 N -1.2700178646 -0.1196178648 0.2744831200 + 4 H 1.6362838587 -0.2079475147 0.9390539097 + 5 H 2.0037367143 0.0171667474 -0.7936781370 + 6 H 1.0148310610 -1.3274200543 -0.2291991490 + 7 H -0.1893363505 0.8332097974 -1.2594342042 + 8 H 0.0096998237 1.4570961153 0.3544885916 + 9 H -1.4291666032 -0.9790067836 -0.2383697322 + 10 H -1.1501899983 -0.3861650190 1.2451477851 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8712962378 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532717 + N ( 3) 2.535813 1.461377 + H ( 4) 1.090033 2.182623 2.982624 + H ( 5) 1.090895 2.202631 3.446324 1.785513 + H ( 6) 1.089943 2.148090 2.633062 1.733274 1.761955 + H ( 7) 2.159438 1.090850 2.104437 3.041422 2.385880 2.679501 + H ( 8) 2.163116 1.089728 2.032266 2.399971 2.714381 3.017368 + H ( 9) 2.763497 2.040479 1.013359 3.373106 3.617396 2.468724 + H ( 10) 2.729661 2.044162 1.013704 2.808895 3.777134 2.783339 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741722 + H ( 9) 2.421545 2.890746 + H ( 10) 2.946701 2.352919 1.621762 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736670627 3.47E-02 + 2 -134.9331039380 1.34E-02 + 3 -135.0981761561 3.98E-03 + 4 -135.1202552087 2.87E-03 + 5 -135.1496685267 2.92E-04 + 6 -135.1499792498 5.82E-05 + 7 -135.1499939630 8.47E-06 + 8 -135.1499943047 3.10E-06 + 9 -135.1499943422 8.86E-07 + 10 -135.1499943462 1.14E-07 + 11 -135.1499943463 2.94E-08 + 12 -135.1499943462 6.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.17 s + SCF energy in the final basis set = -135.1499943462 + Total energy in the final basis set = -135.1499943462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.180 0.222 + 0.258 0.294 0.313 0.343 0.364 0.377 0.415 0.450 + 0.467 0.485 0.505 0.516 0.523 0.531 0.545 0.586 + 0.601 0.607 0.622 0.662 0.771 0.786 0.836 0.886 + 0.894 0.921 0.983 1.007 1.019 1.043 1.093 1.096 + 1.117 1.150 1.180 1.217 1.237 1.240 1.259 1.278 + 1.315 1.330 1.340 1.365 1.401 1.424 1.458 1.487 + 1.560 1.566 1.599 1.628 1.687 1.742 1.838 1.864 + 2.222 2.250 2.317 2.357 2.395 2.452 2.494 2.546 + 2.604 2.659 2.666 2.673 2.798 2.827 2.848 2.856 + 2.885 2.925 2.951 2.978 3.000 3.015 3.024 3.066 + 3.091 3.124 3.153 3.200 3.235 3.257 3.281 3.320 + 3.322 3.346 3.352 3.401 3.427 3.440 3.467 3.489 + 3.496 3.531 3.551 3.585 3.651 3.659 3.681 3.710 + 3.732 3.780 3.799 3.822 3.852 3.889 3.898 3.925 + 3.949 3.972 4.003 4.042 4.063 4.082 4.117 4.126 + 4.151 4.162 4.209 4.243 4.276 4.302 4.323 4.352 + 4.395 4.451 4.465 4.672 4.699 4.741 4.749 4.824 + 4.866 4.898 4.907 4.916 4.944 5.045 5.098 5.120 + 5.158 5.192 5.274 5.294 5.333 5.363 5.393 5.429 + 5.515 5.551 5.668 5.724 5.769 5.810 5.821 5.873 + 6.035 6.074 6.135 6.727 11.884 12.714 13.419 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.180 0.222 + 0.258 0.294 0.313 0.343 0.364 0.377 0.415 0.450 + 0.467 0.485 0.505 0.516 0.523 0.531 0.545 0.586 + 0.601 0.607 0.622 0.662 0.771 0.786 0.836 0.886 + 0.894 0.921 0.983 1.007 1.019 1.043 1.093 1.096 + 1.117 1.150 1.180 1.217 1.237 1.240 1.259 1.278 + 1.315 1.330 1.340 1.365 1.401 1.424 1.458 1.487 + 1.560 1.566 1.599 1.628 1.687 1.742 1.838 1.864 + 2.222 2.250 2.317 2.357 2.395 2.452 2.494 2.546 + 2.604 2.659 2.666 2.673 2.798 2.827 2.848 2.856 + 2.885 2.925 2.951 2.978 3.000 3.015 3.024 3.066 + 3.091 3.124 3.153 3.200 3.235 3.257 3.281 3.320 + 3.322 3.346 3.352 3.401 3.427 3.440 3.467 3.489 + 3.496 3.531 3.551 3.585 3.651 3.659 3.681 3.710 + 3.732 3.780 3.799 3.822 3.852 3.889 3.898 3.925 + 3.949 3.972 4.003 4.042 4.063 4.082 4.117 4.126 + 4.151 4.162 4.209 4.243 4.276 4.302 4.323 4.352 + 4.395 4.451 4.465 4.672 4.699 4.741 4.749 4.824 + 4.866 4.898 4.907 4.916 4.944 5.045 5.098 5.120 + 5.158 5.192 5.274 5.294 5.333 5.363 5.393 5.429 + 5.515 5.551 5.668 5.724 5.769 5.810 5.821 5.873 + 6.035 6.074 6.135 6.727 11.884 12.714 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328342 0.000000 + 2 C -0.120543 0.000000 + 3 N -0.422125 0.000000 + 4 H 0.107343 0.000000 + 5 H 0.100126 0.000000 + 6 H 0.096085 0.000000 + 7 H 0.113891 0.000000 + 8 H 0.111107 0.000000 + 9 H 0.169254 0.000000 + 10 H 0.173202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9809 Y -0.8129 Z 0.1465 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.3617 XY 2.1743 YY -20.2508 + XZ -0.0742 YZ -0.1032 ZZ -19.1316 + Octopole Moments (Debye-Ang^2) + XXX 3.8597 XXY -3.4169 XYY -2.5680 + YYY -1.8224 XXZ -0.8607 XYZ 0.0435 + YYZ -0.1132 XZZ -2.1518 YZZ -0.3965 + ZZZ 2.1593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.6855 XXXY 11.3341 XXYY -38.8781 + XYYY 6.2338 YYYY -57.8790 XXXZ 9.6281 + XXYZ 0.5357 XYYZ 3.5256 YYYZ 5.1592 + XXZZ -34.2835 XYZZ 2.8120 YYZZ -17.3813 + XZZZ 7.4567 YZZZ 1.9080 ZZZZ -41.8925 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0042962 -0.0026126 -0.0001084 -0.0014785 -0.0000143 -0.0006174 + 2 0.0051614 -0.0050777 0.0023069 -0.0026440 -0.0017916 0.0015062 + 3 -0.0012244 -0.0071914 0.0050745 0.0007024 -0.0029194 0.0036983 + 7 8 9 10 + 1 0.0041285 -0.0037795 0.0008473 -0.0006611 + 2 0.0028109 -0.0024840 0.0007671 -0.0005553 + 3 -0.0006502 0.0027507 -0.0005184 0.0002780 + Max gradient component = 7.191E-03 + RMS gradient = 2.918E-03 + Gradient time: CPU 5.89 s wall 7.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2372169919 -0.2718574311 -0.0732868806 + 2 C -0.0590607799 0.5329395403 -0.2188475629 + 3 N -1.2700178646 -0.1196178648 0.2744831200 + 4 H 1.6362838587 -0.2079475147 0.9390539097 + 5 H 2.0037367143 0.0171667474 -0.7936781370 + 6 H 1.0148310610 -1.3274200543 -0.2291991490 + 7 H -0.1893363505 0.8332097974 -1.2594342042 + 8 H 0.0096998237 1.4570961153 0.3544885916 + 9 H -1.4291666032 -0.9790067836 -0.2383697322 + 10 H -1.1501899983 -0.3861650190 1.2451477851 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149994346 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.148 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953233 0.045011 0.063758 0.072107 0.075645 0.081165 + 0.082916 0.114981 0.145545 0.160000 0.164238 0.221523 + 0.291929 0.347127 0.347465 0.348085 0.348386 0.350492 + 0.367992 0.453623 0.454273 1.052044 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006359 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074255 + Step Taken. Stepsize is 0.089577 + + Maximum Tolerance Cnvgd? + Gradient 0.009017 0.000300 NO + Displacement 0.065254 0.001200 NO + Energy change 0.000115 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076536 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2340653350 -0.2741372696 -0.0705524934 + 2 C -0.0583143251 0.5347373849 -0.2178000150 + 3 N -1.2684655498 -0.1205047976 0.2724982277 + 4 H 1.6276090382 -0.2146997959 0.9443247503 + 5 H 2.0045204746 0.0277557139 -0.7787890558 + 6 H 1.0190622097 -1.3306076317 -0.2445507581 + 7 H -0.2054157923 0.8256410146 -1.2577099302 + 8 H 0.0263367030 1.4655951463 0.3444231473 + 9 H -1.4315380760 -0.9829627881 -0.2349575849 + 10 H -1.1438631642 -0.3824194440 1.2434714527 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9042890091 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531733 + N ( 3) 2.530602 1.460890 + H ( 4) 1.090131 2.180488 2.974470 + H ( 5) 1.089192 2.197050 3.440875 1.780440 + H ( 6) 1.092077 2.154291 2.639029 1.740404 1.761161 + H ( 7) 2.165863 1.089806 2.089690 3.048154 2.397875 2.678665 + H ( 8) 2.158120 1.090760 2.048756 2.397362 2.691133 3.025086 + H ( 9) 2.763133 2.046815 1.013873 3.367390 3.622679 2.475155 + H ( 10) 2.718994 2.038359 1.013368 2.792611 3.764319 2.791329 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740713 + H ( 9) 2.412560 2.908009 + H ( 10) 2.931894 2.364913 1.621469 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.29E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0747909606 3.47E-02 + 2 -134.9338901389 1.34E-02 + 3 -135.0987777524 3.98E-03 + 4 -135.1207858030 2.87E-03 + 5 -135.1502271338 2.90E-04 + 6 -135.1505335836 5.83E-05 + 7 -135.1505483426 8.42E-06 + 8 -135.1505486815 3.05E-06 + 9 -135.1505487177 8.87E-07 + 10 -135.1505487217 1.12E-07 + 11 -135.1505487218 2.85E-08 + 12 -135.1505487217 6.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.47 s + SCF energy in the final basis set = -135.1505487217 + Total energy in the final basis set = -135.1505487217 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.179 0.221 + 0.258 0.294 0.312 0.345 0.365 0.375 0.416 0.450 + 0.467 0.485 0.505 0.515 0.523 0.532 0.546 0.586 + 0.600 0.610 0.623 0.663 0.768 0.786 0.834 0.884 + 0.892 0.923 0.983 1.009 1.019 1.043 1.094 1.096 + 1.117 1.151 1.184 1.215 1.237 1.240 1.257 1.280 + 1.314 1.329 1.340 1.366 1.402 1.424 1.459 1.489 + 1.562 1.568 1.599 1.628 1.687 1.743 1.838 1.864 + 2.223 2.251 2.321 2.353 2.396 2.450 2.493 2.545 + 2.604 2.657 2.670 2.676 2.798 2.827 2.847 2.857 + 2.883 2.922 2.951 2.977 3.000 3.014 3.028 3.067 + 3.093 3.125 3.151 3.200 3.233 3.259 3.278 3.320 + 3.324 3.345 3.352 3.401 3.426 3.440 3.467 3.490 + 3.495 3.534 3.550 3.591 3.650 3.660 3.681 3.714 + 3.733 3.778 3.801 3.820 3.853 3.890 3.897 3.925 + 3.949 3.971 4.004 4.041 4.067 4.080 4.112 4.120 + 4.152 4.165 4.208 4.246 4.275 4.303 4.323 4.354 + 4.395 4.452 4.470 4.674 4.698 4.739 4.754 4.822 + 4.864 4.897 4.903 4.913 4.946 5.039 5.104 5.120 + 5.155 5.197 5.276 5.292 5.331 5.362 5.389 5.428 + 5.513 5.551 5.668 5.735 5.766 5.808 5.819 5.873 + 6.037 6.073 6.133 6.728 11.911 12.722 13.415 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.143 0.164 0.179 0.221 + 0.258 0.294 0.312 0.345 0.365 0.375 0.416 0.450 + 0.467 0.485 0.505 0.515 0.523 0.532 0.546 0.586 + 0.600 0.610 0.623 0.663 0.768 0.786 0.834 0.884 + 0.892 0.923 0.983 1.009 1.019 1.043 1.094 1.096 + 1.117 1.151 1.184 1.215 1.237 1.240 1.257 1.280 + 1.314 1.329 1.340 1.366 1.402 1.424 1.459 1.489 + 1.562 1.568 1.599 1.628 1.687 1.743 1.838 1.864 + 2.223 2.251 2.321 2.353 2.396 2.450 2.493 2.545 + 2.604 2.657 2.670 2.676 2.798 2.827 2.847 2.857 + 2.883 2.922 2.951 2.977 3.000 3.014 3.028 3.067 + 3.093 3.125 3.151 3.200 3.233 3.259 3.278 3.320 + 3.324 3.345 3.352 3.401 3.426 3.440 3.467 3.490 + 3.495 3.534 3.550 3.591 3.650 3.660 3.681 3.714 + 3.733 3.778 3.801 3.820 3.853 3.890 3.897 3.925 + 3.949 3.971 4.004 4.041 4.067 4.080 4.112 4.120 + 4.152 4.165 4.208 4.246 4.275 4.303 4.323 4.354 + 4.395 4.452 4.470 4.674 4.698 4.739 4.754 4.822 + 4.864 4.897 4.903 4.913 4.946 5.039 5.104 5.120 + 5.155 5.197 5.276 5.292 5.331 5.362 5.389 5.428 + 5.513 5.551 5.668 5.735 5.766 5.808 5.819 5.873 + 6.037 6.073 6.133 6.728 11.911 12.722 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327942 0.000000 + 2 C -0.121229 0.000000 + 3 N -0.422059 0.000000 + 4 H 0.107128 0.000000 + 5 H 0.100341 0.000000 + 6 H 0.095925 0.000000 + 7 H 0.114228 0.000000 + 8 H 0.111283 0.000000 + 9 H 0.170430 0.000000 + 10 H 0.171894 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9859 Y -0.8060 Z 0.1451 + Tot 1.2817 + Quadrupole Moments (Debye-Ang) + XX -24.3533 XY 2.1953 YY -20.2101 + XZ -0.0252 YZ -0.0802 ZZ -19.1732 + Octopole Moments (Debye-Ang^2) + XXX 3.8618 XXY -3.4081 XYY -2.5470 + YYY -1.7890 XXZ -0.8917 XYZ 0.0603 + YYZ -0.1447 XZZ -2.1573 YZZ -0.4010 + ZZZ 2.1398 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.1604 XXXY 11.3963 XXYY -38.7443 + XYYY 6.2789 YYYY -57.9333 XXXZ 9.5514 + XXYZ 0.5455 XYYZ 3.4729 YYYZ 5.2144 + XXZZ -34.2960 XYZZ 2.7582 YYZZ -17.4341 + XZZZ 7.4084 YZZZ 1.9460 ZZZZ -41.8428 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0040734 -0.0017634 0.0001032 -0.0010307 -0.0010037 -0.0006015 + 2 0.0055131 -0.0029983 0.0007338 -0.0019902 -0.0019422 -0.0000653 + 3 -0.0003431 -0.0050480 0.0018518 0.0005366 -0.0019851 0.0029238 + 7 8 9 10 + 1 0.0019235 -0.0016677 -0.0002135 0.0001804 + 2 0.0022412 -0.0013157 -0.0001448 -0.0000315 + 3 0.0003513 0.0021184 -0.0001950 -0.0002105 + Max gradient component = 5.513E-03 + RMS gradient = 2.079E-03 + Gradient time: CPU 6.05 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2340653350 -0.2741372696 -0.0705524934 + 2 C -0.0583143251 0.5347373849 -0.2178000150 + 3 N -1.2684655498 -0.1205047976 0.2724982277 + 4 H 1.6276090382 -0.2146997959 0.9443247503 + 5 H 2.0045204746 0.0277557139 -0.7787890558 + 6 H 1.0190622097 -1.3306076317 -0.2445507581 + 7 H -0.2054157923 0.8256410146 -1.2577099302 + 8 H 0.0263367030 1.4655951463 0.3444231473 + 9 H -1.4315380760 -0.9829627881 -0.2349575849 + 10 H -1.1438631642 -0.3824194440 1.2434714527 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150548722 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020196 0.045033 0.072108 0.075179 0.081170 0.083012 + 0.115038 0.144695 0.159597 0.160000 0.192213 0.236228 + 0.291377 0.347125 0.347618 0.348085 0.348394 0.365779 + 0.369018 0.453736 0.458187 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00113291 + Step Taken. Stepsize is 0.229475 + + Maximum Tolerance Cnvgd? + Gradient 0.003658 0.000300 NO + Displacement 0.167792 0.001200 NO + Energy change -0.000554 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184538 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2272906404 -0.2851101437 -0.0687454140 + 2 C -0.0562877382 0.5338341342 -0.2103475052 + 3 N -1.2700280784 -0.1163113823 0.2756671206 + 4 H 1.6143339380 -0.2304711298 0.9489834966 + 5 H 2.0080475169 0.0607929178 -0.7438229577 + 6 H 1.0365869511 -1.3378810905 -0.2950214210 + 7 H -0.2268288720 0.7949404615 -1.2543165823 + 8 H 0.0545952477 1.4809339366 0.3209070608 + 9 H -1.4261255421 -0.9840484983 -0.2240091995 + 10 H -1.1575872103 -0.3682816726 1.2510631422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9375792620 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.529148 + N ( 3) 2.526601 1.460159 + H ( 4) 1.090211 2.172369 2.964107 + H ( 5) 1.088559 2.183997 3.437514 1.762226 + H ( 6) 1.093570 2.169070 2.671777 1.762866 1.761093 + H ( 7) 2.164845 1.089556 2.063854 3.048915 2.407125 2.658081 + H ( 8) 2.155448 1.091570 2.075540 2.399202 2.639399 3.047851 + H ( 9) 2.748316 2.044654 1.013415 3.344874 3.627043 2.489014 + H ( 10) 2.726986 2.040195 1.013671 2.791736 3.766287 2.853927 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741010 + H ( 9) 2.380052 2.926706 + H ( 10) 2.914846 2.398786 1.620839 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778755290 3.48E-02 + 2 -134.9348412923 1.34E-02 + 3 -135.0994857952 3.98E-03 + 4 -135.1214423426 2.87E-03 + 5 -135.1509466270 2.88E-04 + 6 -135.1512475018 5.85E-05 + 7 -135.1512623489 8.39E-06 + 8 -135.1512626848 3.01E-06 + 9 -135.1512627199 8.87E-07 + 10 -135.1512627239 1.09E-07 + 11 -135.1512627240 2.66E-08 + 12 -135.1512627240 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.16 s + SCF energy in the final basis set = -135.1512627240 + Total energy in the final basis set = -135.1512627240 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.144 0.165 0.178 0.220 + 0.259 0.292 0.312 0.346 0.366 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.524 0.533 0.547 0.586 + 0.598 0.614 0.626 0.665 0.764 0.786 0.829 0.878 + 0.885 0.930 0.981 1.011 1.019 1.044 1.095 1.098 + 1.120 1.151 1.190 1.209 1.232 1.241 1.252 1.291 + 1.312 1.326 1.342 1.368 1.405 1.423 1.459 1.493 + 1.566 1.570 1.599 1.625 1.688 1.746 1.839 1.867 + 2.225 2.252 2.324 2.348 2.401 2.444 2.489 2.545 + 2.602 2.654 2.674 2.682 2.795 2.824 2.842 2.860 + 2.881 2.918 2.947 2.975 3.000 3.011 3.041 3.071 + 3.095 3.126 3.147 3.201 3.227 3.265 3.271 3.314 + 3.330 3.338 3.356 3.402 3.426 3.438 3.469 3.494 + 3.499 3.535 3.548 3.609 3.644 3.659 3.680 3.724 + 3.735 3.780 3.803 3.820 3.855 3.889 3.897 3.924 + 3.943 3.968 4.005 4.040 4.067 4.074 4.103 4.113 + 4.159 4.171 4.201 4.250 4.270 4.309 4.324 4.354 + 4.388 4.455 4.474 4.677 4.702 4.740 4.770 4.818 + 4.854 4.880 4.893 4.921 4.957 5.033 5.112 5.121 + 5.157 5.213 5.268 5.298 5.332 5.359 5.379 5.429 + 5.511 5.551 5.667 5.749 5.763 5.801 5.818 5.874 + 6.042 6.073 6.134 6.727 11.975 12.746 13.403 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.144 0.165 0.178 0.220 + 0.259 0.292 0.312 0.346 0.366 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.524 0.533 0.547 0.586 + 0.598 0.614 0.626 0.665 0.764 0.786 0.829 0.878 + 0.885 0.930 0.981 1.011 1.019 1.044 1.095 1.098 + 1.120 1.151 1.190 1.209 1.232 1.241 1.252 1.291 + 1.312 1.326 1.342 1.368 1.405 1.423 1.459 1.493 + 1.566 1.570 1.599 1.625 1.688 1.746 1.839 1.867 + 2.225 2.252 2.324 2.348 2.401 2.444 2.489 2.545 + 2.602 2.654 2.674 2.682 2.795 2.824 2.842 2.860 + 2.881 2.918 2.947 2.975 3.000 3.011 3.041 3.071 + 3.095 3.126 3.147 3.201 3.227 3.265 3.271 3.314 + 3.330 3.338 3.356 3.402 3.426 3.438 3.469 3.494 + 3.499 3.535 3.548 3.609 3.644 3.659 3.680 3.724 + 3.735 3.780 3.803 3.820 3.855 3.889 3.897 3.924 + 3.943 3.968 4.005 4.040 4.067 4.074 4.103 4.113 + 4.159 4.171 4.201 4.250 4.270 4.309 4.324 4.354 + 4.388 4.455 4.474 4.677 4.702 4.740 4.770 4.818 + 4.854 4.880 4.893 4.921 4.957 5.033 5.112 5.121 + 5.157 5.213 5.268 5.298 5.332 5.359 5.379 5.429 + 5.511 5.551 5.667 5.749 5.763 5.801 5.818 5.874 + 6.042 6.073 6.134 6.727 11.975 12.746 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325574 0.000000 + 2 C -0.123945 0.000000 + 3 N -0.421469 0.000000 + 4 H 0.105642 0.000000 + 5 H 0.099577 0.000000 + 6 H 0.097080 0.000000 + 7 H 0.114341 0.000000 + 8 H 0.112640 0.000000 + 9 H 0.171463 0.000000 + 10 H 0.170246 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9929 Y -0.7946 Z 0.1584 + Tot 1.2816 + Quadrupole Moments (Debye-Ang) + XX -24.3322 XY 2.2387 YY -20.1459 + XZ -0.0215 YZ 0.0041 ZZ -19.2445 + Octopole Moments (Debye-Ang^2) + XXX 3.9843 XXY -3.3182 XYY -2.4148 + YYY -1.6707 XXZ -0.7946 XYZ 0.1213 + YYZ -0.2573 XZZ -2.2665 YZZ -0.4114 + ZZZ 2.0844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.9232 XXXY 11.7910 XXYY -38.6271 + XYYY 6.4784 YYYY -57.7298 XXXZ 9.6226 + XXYZ 0.4825 XYYZ 3.4140 YYYZ 5.2532 + XXZZ -34.3524 XYZZ 2.7804 YYZZ -17.5452 + XZZZ 7.5339 YZZZ 1.9116 ZZZZ -41.8352 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009779 0.0000778 0.0001417 0.0002832 -0.0012339 -0.0002024 + 2 0.0019529 0.0004821 -0.0011750 0.0010912 -0.0015020 -0.0017152 + 3 0.0003123 0.0005356 -0.0028267 -0.0002317 -0.0004252 0.0008358 + 7 8 9 10 + 1 -0.0007687 0.0007817 -0.0004656 0.0004084 + 2 0.0006596 0.0003510 -0.0002383 0.0000936 + 3 0.0011670 0.0006586 0.0001421 -0.0001678 + Max gradient component = 2.827E-03 + RMS gradient = 9.627E-04 + Gradient time: CPU 6.03 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2272906404 -0.2851101437 -0.0687454140 + 2 C -0.0562877382 0.5338341342 -0.2103475052 + 3 N -1.2700280784 -0.1163113823 0.2756671206 + 4 H 1.6143339380 -0.2304711298 0.9489834966 + 5 H 2.0080475169 0.0607929178 -0.7438229577 + 6 H 1.0365869511 -1.3378810905 -0.2950214210 + 7 H -0.2268288720 0.7949404615 -1.2543165823 + 8 H 0.0545952477 1.4809339366 0.3209070608 + 9 H -1.4261255421 -0.9840484983 -0.2240091995 + 10 H -1.1575872103 -0.3682816726 1.2510631422 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151262724 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014074 0.045044 0.072109 0.075035 0.081173 0.083015 + 0.115054 0.149650 0.159949 0.160000 0.161648 0.195311 + 0.240757 0.291455 0.347130 0.347680 0.348107 0.348396 + 0.367135 0.379915 0.453737 0.458427 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00024427 + Step Taken. Stepsize is 0.114526 + + Maximum Tolerance Cnvgd? + Gradient 0.001891 0.000300 NO + Displacement 0.078777 0.001200 NO + Energy change -0.000714 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101870 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2244409388 -0.2921817543 -0.0685292050 + 2 C -0.0555176444 0.5315095875 -0.2062559282 + 3 N -1.2732681344 -0.1127353266 0.2790658923 + 4 H 1.6145845423 -0.2426767029 0.9485296260 + 5 H 2.0090565877 0.0817988973 -0.7260673392 + 6 H 1.0458549079 -1.3383431575 -0.3243470165 + 7 H -0.2256316985 0.7767590974 -1.2553999253 + 8 H 0.0594237700 1.4852072476 0.3103673649 + 9 H -1.4241553451 -0.9846028962 -0.2147605859 + 10 H -1.1707910712 -0.3563374596 1.2577548575 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9207887266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528310 + N ( 3) 2.528156 1.460652 + H ( 4) 1.090446 2.173047 2.967282 + H ( 5) 1.089881 2.175985 3.438283 1.750762 + H ( 6) 1.091691 2.173319 2.691571 1.773176 1.762368 + H ( 7) 2.157315 1.090775 2.059934 3.046793 2.399374 2.637650 + H ( 8) 2.158689 1.090711 2.080978 2.410676 2.616261 3.057506 + H ( 9) 2.741513 2.042508 1.013304 3.337310 3.631197 2.497617 + H ( 10) 2.738664 2.043388 1.013743 2.804792 3.773453 2.894979 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742063 + H ( 9) 2.371030 2.928605 + H ( 10) 2.914306 2.408788 1.620868 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781556448 3.48E-02 + 2 -134.9349630907 1.34E-02 + 3 -135.0996163332 3.98E-03 + 4 -135.1215688469 2.87E-03 + 5 -135.1511003200 2.88E-04 + 6 -135.1514014442 5.86E-05 + 7 -135.1514163199 8.40E-06 + 8 -135.1514166563 3.02E-06 + 9 -135.1514166915 8.87E-07 + 10 -135.1514166955 1.08E-07 + 11 -135.1514166956 2.62E-08 + 12 -135.1514166955 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.52 s + SCF energy in the final basis set = -135.1514166955 + Total energy in the final basis set = -135.1514166955 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.312 0.346 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.513 0.525 0.534 0.546 0.586 + 0.597 0.616 0.629 0.665 0.763 0.785 0.827 0.874 + 0.881 0.932 0.979 1.012 1.020 1.044 1.095 1.099 + 1.122 1.151 1.191 1.205 1.229 1.240 1.251 1.296 + 1.312 1.326 1.342 1.369 1.407 1.422 1.457 1.496 + 1.564 1.575 1.599 1.624 1.688 1.748 1.840 1.868 + 2.225 2.253 2.324 2.348 2.404 2.440 2.487 2.546 + 2.601 2.653 2.675 2.682 2.793 2.822 2.839 2.861 + 2.881 2.918 2.944 2.975 2.999 3.012 3.047 3.072 + 3.097 3.125 3.146 3.202 3.225 3.265 3.271 3.312 + 3.331 3.335 3.356 3.401 3.428 3.437 3.470 3.495 + 3.502 3.535 3.550 3.615 3.643 3.657 3.682 3.724 + 3.740 3.784 3.803 3.822 3.854 3.886 3.899 3.922 + 3.938 3.967 4.004 4.041 4.063 4.070 4.102 4.112 + 4.164 4.175 4.197 4.250 4.267 4.312 4.321 4.353 + 4.384 4.457 4.473 4.679 4.705 4.742 4.775 4.815 + 4.852 4.866 4.893 4.928 4.960 5.032 5.109 5.121 + 5.162 5.221 5.263 5.305 5.334 5.357 5.377 5.430 + 5.513 5.551 5.666 5.751 5.765 5.795 5.819 5.875 + 6.041 6.072 6.135 6.726 11.999 12.758 13.394 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.312 0.346 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.513 0.525 0.534 0.546 0.586 + 0.597 0.616 0.629 0.665 0.763 0.785 0.827 0.874 + 0.881 0.932 0.979 1.012 1.020 1.044 1.095 1.099 + 1.122 1.151 1.191 1.205 1.229 1.240 1.251 1.296 + 1.312 1.326 1.342 1.369 1.407 1.422 1.457 1.496 + 1.564 1.575 1.599 1.624 1.688 1.748 1.840 1.868 + 2.225 2.253 2.324 2.348 2.404 2.440 2.487 2.546 + 2.601 2.653 2.675 2.682 2.793 2.822 2.839 2.861 + 2.881 2.918 2.944 2.975 2.999 3.012 3.047 3.072 + 3.097 3.125 3.146 3.202 3.225 3.265 3.271 3.312 + 3.331 3.335 3.356 3.401 3.428 3.437 3.470 3.495 + 3.502 3.535 3.550 3.615 3.643 3.657 3.682 3.724 + 3.740 3.784 3.803 3.822 3.854 3.886 3.899 3.922 + 3.938 3.967 4.004 4.041 4.063 4.070 4.102 4.112 + 4.164 4.175 4.197 4.250 4.267 4.312 4.321 4.353 + 4.384 4.457 4.473 4.679 4.705 4.742 4.775 4.815 + 4.852 4.866 4.893 4.928 4.960 5.032 5.109 5.121 + 5.162 5.221 5.263 5.305 5.334 5.357 5.377 5.430 + 5.513 5.551 5.666 5.751 5.765 5.795 5.819 5.875 + 6.041 6.072 6.135 6.726 11.999 12.758 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324315 0.000000 + 2 C -0.125335 0.000000 + 3 N -0.421296 0.000000 + 4 H 0.104662 0.000000 + 5 H 0.098372 0.000000 + 6 H 0.098714 0.000000 + 7 H 0.113889 0.000000 + 8 H 0.113923 0.000000 + 9 H 0.171368 0.000000 + 10 H 0.170018 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9959 Y -0.7897 Z 0.1718 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3238 XY 2.2575 YY -20.1216 + XZ -0.0531 YZ 0.0501 ZZ -19.2686 + Octopole Moments (Debye-Ang^2) + XXX 4.0898 XXY -3.2676 XYY -2.3381 + YYY -1.5936 XXZ -0.6703 XYZ 0.1343 + YYZ -0.3210 XZZ -2.3258 YZZ -0.4023 + ZZZ 2.0564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2555 XXXY 12.0796 XXYY -38.6286 + XYYY 6.6053 YYYY -57.4895 XXXZ 9.7960 + XXYZ 0.4307 XYYZ 3.3986 YYYZ 5.2655 + XXZZ -34.4379 XYZZ 2.8129 YYZZ -17.5829 + XZZZ 7.6552 YZZZ 1.8829 ZZZZ -41.8798 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017141 0.0010190 -0.0001696 0.0014273 -0.0005218 0.0000628 + 2 -0.0022373 0.0022282 -0.0014534 0.0026991 -0.0005911 -0.0009432 + 3 0.0001518 0.0031661 -0.0032571 -0.0007054 0.0001071 0.0001496 + 7 8 9 10 + 1 -0.0007620 0.0007479 -0.0002791 0.0001896 + 2 0.0000499 0.0004168 -0.0001757 0.0000066 + 3 0.0004862 -0.0000352 0.0000327 -0.0000959 + Max gradient component = 3.257E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 6.01 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2244409388 -0.2921817543 -0.0685292050 + 2 C -0.0555176444 0.5315095875 -0.2062559282 + 3 N -1.2732681344 -0.1127353266 0.2790658923 + 4 H 1.6145845423 -0.2426767029 0.9485296260 + 5 H 2.0090565877 0.0817988973 -0.7260673392 + 6 H 1.0458549079 -1.3383431575 -0.3243470165 + 7 H -0.2256316985 0.7767590974 -1.2553999253 + 8 H 0.0594237700 1.4852072476 0.3103673649 + 9 H -1.4241553451 -0.9846028962 -0.2147605859 + 10 H -1.1707910712 -0.3563374596 1.2577548575 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151416696 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013212 0.045123 0.072108 0.074297 0.081165 0.083173 + 0.114966 0.142826 0.158791 0.159968 0.160000 0.160039 + 0.188236 0.230160 0.291472 0.347223 0.347575 0.348006 + 0.348397 0.356204 0.368009 0.453748 0.457255 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004638 + Step Taken. Stepsize is 0.035032 + + Maximum Tolerance Cnvgd? + Gradient 0.001398 0.000300 NO + Displacement 0.019095 0.001200 NO + Energy change -0.000154 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042317 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2242382188 -0.2946533791 -0.0683748412 + 2 C -0.0553778742 0.5296781890 -0.2047675778 + 3 N -1.2754683074 -0.1109967584 0.2802140245 + 4 H 1.6187368451 -0.2485382464 0.9473192106 + 5 H 2.0088259071 0.0900136543 -0.7214151383 + 6 H 1.0483033258 -1.3370891427 -0.3348487115 + 7 H -0.2198247256 0.7699297278 -1.2565768891 + 8 H 0.0560420297 1.4847877589 0.3084281991 + 9 H -1.4236682984 -0.9850955682 -0.2102325314 + 10 H -1.1778102678 -0.3496387023 1.2606119956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9045491514 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528248 + N ( 3) 2.530568 1.460922 + H ( 4) 1.090592 2.176140 2.973276 + H ( 5) 1.090875 2.172825 3.439514 1.746843 + H ( 6) 1.090245 2.172522 2.698429 1.776033 1.763139 + H ( 7) 2.151855 1.091360 2.062072 3.045446 2.390725 2.626264 + H ( 8) 2.161729 1.089963 2.078520 2.419631 2.611386 3.059637 + H ( 9) 2.740117 2.041271 1.013188 3.337465 3.633068 2.500014 + H ( 10) 2.745736 2.044600 1.013739 2.815857 3.778409 2.911380 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742517 + H ( 9) 2.371537 2.925556 + H ( 10) 2.916746 2.407107 1.620998 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781433926 3.48E-02 + 2 -134.9349655296 1.34E-02 + 3 -135.0996513630 3.98E-03 + 4 -135.1216038951 2.87E-03 + 5 -135.1511258830 2.88E-04 + 6 -135.1514281254 5.86E-05 + 7 -135.1514429873 8.42E-06 + 8 -135.1514433241 3.03E-06 + 9 -135.1514433595 8.87E-07 + 10 -135.1514433635 1.08E-07 + 11 -135.1514433636 2.63E-08 + 12 -135.1514433636 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.29 s + SCF energy in the final basis set = -135.1514433636 + Total energy in the final basis set = -135.1514433636 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.827 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.250 1.298 + 1.312 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.254 2.323 2.348 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.681 2.792 2.821 2.838 2.861 + 2.882 2.918 2.943 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.334 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.552 3.615 3.642 3.657 3.683 3.722 + 3.742 3.786 3.803 3.823 3.854 3.886 3.899 3.922 + 3.935 3.967 4.003 4.042 4.062 4.069 4.103 4.112 + 4.164 4.177 4.194 4.250 4.267 4.313 4.320 4.353 + 4.383 4.458 4.472 4.680 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.961 5.032 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.005 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.371 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.827 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.250 1.298 + 1.312 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.254 2.323 2.348 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.681 2.792 2.821 2.838 2.861 + 2.882 2.918 2.943 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.334 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.552 3.615 3.642 3.657 3.683 3.722 + 3.742 3.786 3.803 3.823 3.854 3.886 3.899 3.922 + 3.935 3.967 4.003 4.042 4.062 4.069 4.103 4.112 + 4.164 4.177 4.194 4.250 4.267 4.313 4.320 4.353 + 4.383 4.458 4.472 4.680 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.961 5.032 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.005 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323744 0.000000 + 2 C -0.125794 0.000000 + 3 N -0.421242 0.000000 + 4 H 0.104308 0.000000 + 5 H 0.097753 0.000000 + 6 H 0.099402 0.000000 + 7 H 0.113640 0.000000 + 8 H 0.114428 0.000000 + 9 H 0.171060 0.000000 + 10 H 0.170188 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9964 Y -0.7882 Z 0.1800 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.3212 XY 2.2602 YY -20.1199 + XZ -0.0802 YZ 0.0671 ZZ -19.2693 + Octopole Moments (Debye-Ang^2) + XXX 4.1404 XXY -3.2469 XYY -2.3174 + YYY -1.5630 XXZ -0.5923 XYZ 0.1258 + YYZ -0.3412 XZZ -2.3448 YZZ -0.3893 + ZZZ 2.0484 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.5918 XXXY 12.2051 XXYY -38.6656 + XYYY 6.6592 YYYY -57.3456 XXXZ 9.8767 + XXYZ 0.4028 XYYZ 3.3980 YYYZ 5.2608 + XXZZ -34.4823 XYZZ 2.8284 YYZZ -17.5818 + XZZZ 7.6985 YZZZ 1.8658 ZZZZ -41.8924 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027787 0.0012337 -0.0004468 0.0020102 -0.0000401 0.0000604 + 2 -0.0042056 0.0025317 -0.0012193 0.0031422 -0.0000712 -0.0001249 + 3 -0.0000089 0.0036654 -0.0027416 -0.0008702 0.0001606 0.0000679 + 7 8 9 10 + 1 -0.0001954 0.0001690 -0.0000707 0.0000585 + 2 -0.0001175 0.0001110 -0.0000068 -0.0000396 + 3 0.0000294 -0.0001839 -0.0000651 -0.0000537 + Max gradient component = 4.206E-03 + RMS gradient = 1.537E-03 + Gradient time: CPU 5.90 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2242382188 -0.2946533791 -0.0683748412 + 2 C -0.0553778742 0.5296781890 -0.2047675778 + 3 N -1.2754683074 -0.1109967584 0.2802140245 + 4 H 1.6187368451 -0.2485382464 0.9473192106 + 5 H 2.0088259071 0.0900136543 -0.7214151383 + 6 H 1.0483033258 -1.3370891427 -0.3348487115 + 7 H -0.2198247256 0.7699297278 -1.2565768891 + 8 H 0.0560420297 1.4847877589 0.3084281991 + 9 H -1.4236682984 -0.9850955682 -0.2102325314 + 10 H -1.1778102678 -0.3496387023 1.2606119956 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151443364 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014467 0.044201 0.072088 0.073726 0.081158 0.082269 + 0.114717 0.124269 0.156685 0.159990 0.160022 0.160198 + 0.185402 0.223778 0.291456 0.346883 0.347796 0.348215 + 0.348436 0.350622 0.368058 0.453748 0.456729 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000337 + Step Taken. Stepsize is 0.006610 + + Maximum Tolerance Cnvgd? + Gradient 0.000387 0.000300 NO + Displacement 0.004064 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009611 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2245236676 -0.2947496997 -0.0683000495 + 2 C -0.0553377022 0.5292871019 -0.2046383255 + 3 N -1.2758611684 -0.1108804345 0.2799833189 + 4 H 1.6202406997 -0.2496254005 0.9469277907 + 5 H 2.0084519477 0.0908141840 -0.7219969109 + 6 H 1.0481102773 -1.3366347170 -0.3358031992 + 7 H -0.2174449538 0.7696314393 -1.2568668945 + 8 H 0.0541222696 1.4841687394 0.3092009910 + 9 H -1.4231982693 -0.9858618608 -0.2091002983 + 10 H -1.1796099152 -0.3477518192 1.2609513176 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9004010285 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528290 + N ( 3) 2.531212 1.460942 + H ( 4) 1.090558 2.177240 2.975142 + H ( 5) 1.091111 2.172360 3.439674 1.746974 + H ( 6) 1.090048 2.171743 2.698613 1.776041 1.763239 + H ( 7) 2.150552 1.091434 2.063360 3.045108 2.387781 2.624185 + H ( 8) 2.162614 1.089868 2.076991 2.421872 2.612319 3.059571 + H ( 9) 2.740053 2.041259 1.013165 3.337809 3.632976 2.499292 + H ( 10) 2.747649 2.044783 1.013741 2.819114 3.779969 2.913804 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742665 + H ( 9) 2.373481 2.924408 + H ( 10) 2.917827 2.404965 1.620979 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780621200 3.48E-02 + 2 -134.9349591081 1.34E-02 + 3 -135.0996549798 3.98E-03 + 4 -135.1216088827 2.87E-03 + 5 -135.1511276653 2.88E-04 + 6 -135.1514302398 5.85E-05 + 7 -135.1514450962 8.42E-06 + 8 -135.1514454331 3.03E-06 + 9 -135.1514454687 8.87E-07 + 10 -135.1514454727 1.08E-07 + 11 -135.1514454728 2.63E-08 + 12 -135.1514454727 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 26.19 s + SCF energy in the final basis set = -135.1514454727 + Total energy in the final basis set = -135.1514454727 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.333 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.553 3.615 3.643 3.657 3.683 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.472 4.681 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.960 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.003 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.617 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.191 1.204 1.227 1.240 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.331 3.333 3.355 3.401 3.428 3.436 3.472 3.495 + 3.502 3.533 3.553 3.615 3.643 3.657 3.683 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.472 4.681 4.707 4.743 4.776 4.815 + 4.852 4.862 4.895 4.931 4.960 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.751 5.766 5.793 5.819 5.875 + 6.041 6.071 6.136 6.725 12.003 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323577 0.000000 + 2 C -0.125781 0.000000 + 3 N -0.421261 0.000000 + 4 H 0.104314 0.000000 + 5 H 0.097635 0.000000 + 6 H 0.099396 0.000000 + 7 H 0.113603 0.000000 + 8 H 0.114445 0.000000 + 9 H 0.170948 0.000000 + 10 H 0.170278 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9959 Y -0.7876 Z 0.1831 + Tot 1.2829 + Quadrupole Moments (Debye-Ang) + XX -24.3223 XY 2.2581 YY -20.1209 + XZ -0.0914 YZ 0.0693 ZZ -19.2661 + Octopole Moments (Debye-Ang^2) + XXX 4.1424 XXY -3.2425 XYY -2.3212 + YYY -1.5610 XXZ -0.5669 XYZ 0.1196 + YYZ -0.3405 XZZ -2.3468 YZZ -0.3827 + ZZZ 2.0530 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.6867 XXXY 12.2120 XXYY -38.6783 + XYYY 6.6653 YYYY -57.3240 XXXZ 9.8707 + XXYZ 0.3967 XYYZ 3.3991 YYYZ 5.2578 + XXZZ -34.4814 XYZZ 2.8274 YYZZ -17.5789 + XZZZ 7.6958 YZZZ 1.8622 ZZZZ -41.8866 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028414 0.0012102 -0.0004717 0.0020702 0.0000393 0.0000162 + 2 -0.0043772 0.0024297 -0.0010905 0.0031144 0.0000165 0.0000174 + 3 0.0000626 0.0035223 -0.0025340 -0.0008967 0.0000664 0.0000815 + 7 8 9 10 + 1 0.0000274 -0.0000394 -0.0000357 0.0000249 + 2 -0.0001140 0.0000380 0.0000280 -0.0000621 + 3 -0.0000643 -0.0001328 -0.0000711 -0.0000339 + Max gradient component = 4.377E-03 + RMS gradient = 1.524E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2245236676 -0.2947496997 -0.0683000495 + 2 C -0.0553377022 0.5292871019 -0.2046383255 + 3 N -1.2758611684 -0.1108804345 0.2799833189 + 4 H 1.6202406997 -0.2496254005 0.9469277907 + 5 H 2.0084519477 0.0908141840 -0.7219969109 + 6 H 1.0481102773 -1.3366347170 -0.3358031992 + 7 H -0.2174449538 0.7696314393 -1.2568668945 + 8 H 0.0541222696 1.4841687394 0.3092009910 + 9 H -1.4231982693 -0.9858618608 -0.2091002983 + 10 H -1.1796099152 -0.3477518192 1.2609513176 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151445473 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014403 0.026837 0.072040 0.074752 0.081008 0.081218 + 0.115026 0.141527 0.158497 0.159998 0.160018 0.160608 + 0.190256 0.227335 0.291440 0.347133 0.347728 0.348001 + 0.348419 0.359364 0.369576 0.453763 0.457134 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000104 + Step Taken. Stepsize is 0.006186 + + Maximum Tolerance Cnvgd? + Gradient 0.000102 0.000300 YES + Displacement 0.003712 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006341 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8993169512 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528324 + N ( 3) 2.531440 1.460903 + H ( 4) 1.090511 2.177656 2.975832 + H ( 5) 1.091168 2.172194 3.439633 1.747223 + H ( 6) 1.090035 2.171458 2.698584 1.776010 1.763134 + H ( 7) 2.150157 1.091441 2.063750 3.045020 2.386654 2.623565 + H ( 8) 2.162916 1.089859 2.076381 2.422633 2.612862 3.059529 + H ( 9) 2.739525 2.041318 1.013150 3.337114 3.632478 2.498233 + H ( 10) 2.749016 2.044808 1.013735 2.820904 3.781063 2.915702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742740 + H ( 9) 2.374862 2.924045 + H ( 10) 2.918142 2.403457 1.620968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780716159 3.48E-02 + 2 -134.9349613094 1.34E-02 + 3 -135.0996570360 3.98E-03 + 4 -135.1216110125 2.87E-03 + 5 -135.1511284511 2.88E-04 + 6 -135.1514311023 5.85E-05 + 7 -135.1514459564 8.42E-06 + 8 -135.1514462933 3.03E-06 + 9 -135.1514463289 8.87E-07 + 10 -135.1514463328 1.08E-07 + 11 -135.1514463330 2.63E-08 + 12 -135.1514463329 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 26.88 s + SCF energy in the final basis set = -135.1514463329 + Total energy in the final basis set = -135.1514463329 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323478 0.000000 + 2 C -0.125773 0.000000 + 3 N -0.421265 0.000000 + 4 H 0.104329 0.000000 + 5 H 0.097606 0.000000 + 6 H 0.099335 0.000000 + 7 H 0.113598 0.000000 + 8 H 0.114435 0.000000 + 9 H 0.170899 0.000000 + 10 H 0.170314 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9957 Y -0.7866 Z 0.1862 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3240 XY 2.2551 YY -20.1201 + XZ -0.1007 YZ 0.0719 ZZ -19.2641 + Octopole Moments (Debye-Ang^2) + XXX 4.1441 XXY -3.2370 XYY -2.3248 + YYY -1.5606 XXZ -0.5458 XYZ 0.1157 + YYZ -0.3388 XZZ -2.3493 YZZ -0.3765 + ZZZ 2.0622 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.7339 XXXY 12.2040 XXYY -38.6826 + XYYY 6.6700 YYYY -57.3189 XXXZ 9.8471 + XXYZ 0.3946 XYYZ 3.3996 YYYZ 5.2554 + XXZZ -34.4732 XYZZ 2.8225 YYZZ -17.5783 + XZZZ 7.6892 YZZZ 1.8614 ZZZZ -41.8777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028111 0.0011811 -0.0004588 0.0020681 0.0000442 0.0000014 + 2 -0.0043704 0.0023773 -0.0010438 0.0030890 0.0000250 0.0000409 + 3 0.0001340 0.0034546 -0.0024915 -0.0009121 0.0000157 0.0000721 + 7 8 9 10 + 1 0.0000933 -0.0001054 -0.0000300 0.0000172 + 2 -0.0001133 0.0000203 0.0000376 -0.0000625 + 3 -0.0000822 -0.0000999 -0.0000646 -0.0000262 + Max gradient component = 4.370E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 5.98 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151446333 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006020 0.014882 0.072070 0.074577 0.081183 0.085115 + 0.115004 0.153937 0.159944 0.159991 0.160023 0.172918 + 0.195861 0.253261 0.291554 0.347423 0.347856 0.348316 + 0.348589 0.368384 0.370600 0.453723 0.458876 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000299 + Step Taken. Stepsize is 0.021813 + + Maximum Tolerance Cnvgd? + Gradient 0.000111 0.000300 YES + Displacement 0.012823 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528324 + N ( 3) 2.531440 1.460903 + H ( 4) 1.090511 2.177656 2.975832 + H ( 5) 1.091168 2.172194 3.439633 1.747223 + H ( 6) 1.090035 2.171458 2.698584 1.776010 1.763134 + H ( 7) 2.150157 1.091441 2.063750 3.045020 2.386654 2.623565 + H ( 8) 2.162916 1.089859 2.076381 2.422633 2.612862 3.059529 + H ( 9) 2.739525 2.041318 1.013150 3.337114 3.632478 2.498233 + H ( 10) 2.749016 2.044808 1.013735 2.820904 3.781063 2.915702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742740 + H ( 9) 2.374862 2.924045 + H ( 10) 2.918142 2.403457 1.620968 + + Final energy is -135.151446332921 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089859 +H 1 1.091441 2 106.059090 +N 1 1.460903 2 108.100493 3 114.493709 0 +H 4 1.013150 1 109.872593 2 -177.852452 0 +H 4 1.013735 1 110.129862 2 65.492295 0 +C 1 1.528324 2 110.279572 3 -118.091041 0 +H 7 1.090035 1 110.949391 2 -164.806978 0 +H 7 1.090511 1 111.417584 2 -43.070685 0 +H 7 1.091168 1 110.939932 2 75.308903 0 +$end + +PES scan, value: -80.0000 energy: -135.1514463329 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528324 + N ( 3) 2.531440 1.460903 + H ( 4) 1.090511 2.177656 2.975832 + H ( 5) 1.091168 2.172194 3.439633 1.747223 + H ( 6) 1.090035 2.171458 2.698584 1.776010 1.763134 + H ( 7) 2.150157 1.091441 2.063750 3.045020 2.386654 2.623565 + H ( 8) 2.162916 1.089859 2.076381 2.422633 2.612862 3.059529 + H ( 9) 2.739525 2.041318 1.013150 3.337114 3.632478 2.498233 + H ( 10) 2.749016 2.044808 1.013735 2.820904 3.781063 2.915702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742740 + H ( 9) 2.374862 2.924045 + H ( 10) 2.918142 2.403457 1.620968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780716151 3.48E-02 + 2 -134.9349613086 1.34E-02 + 3 -135.0996570352 3.98E-03 + 4 -135.1216110117 2.87E-03 + 5 -135.1511284503 2.88E-04 + 6 -135.1514311015 5.85E-05 + 7 -135.1514459556 8.42E-06 + 8 -135.1514462925 3.03E-06 + 9 -135.1514463281 8.87E-07 + 10 -135.1514463320 1.08E-07 + 11 -135.1514463322 2.63E-08 + 12 -135.1514463321 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 24.66 s + SCF energy in the final basis set = -135.1514463321 + Total energy in the final basis set = -135.1514463321 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.525 0.535 0.546 0.586 + 0.597 0.616 0.631 0.665 0.763 0.785 0.828 0.872 + 0.880 0.933 0.978 1.012 1.021 1.045 1.095 1.100 + 1.123 1.151 1.191 1.203 1.227 1.241 1.251 1.298 + 1.312 1.327 1.341 1.369 1.407 1.423 1.456 1.498 + 1.562 1.577 1.599 1.623 1.688 1.748 1.841 1.869 + 2.225 2.253 2.323 2.349 2.404 2.438 2.487 2.546 + 2.600 2.654 2.675 2.680 2.792 2.821 2.838 2.861 + 2.882 2.918 2.944 2.975 2.999 3.012 3.048 3.072 + 3.097 3.124 3.147 3.202 3.224 3.265 3.271 3.312 + 3.332 3.333 3.354 3.401 3.427 3.436 3.472 3.495 + 3.503 3.533 3.553 3.615 3.643 3.657 3.682 3.722 + 3.742 3.787 3.803 3.823 3.854 3.886 3.899 3.922 + 3.934 3.967 4.003 4.042 4.062 4.069 4.103 4.113 + 4.164 4.177 4.194 4.250 4.267 4.313 4.319 4.353 + 4.383 4.459 4.471 4.681 4.707 4.743 4.776 4.815 + 4.852 4.863 4.895 4.931 4.961 5.033 5.107 5.121 + 5.164 5.223 5.262 5.308 5.335 5.357 5.377 5.431 + 5.514 5.550 5.666 5.750 5.766 5.793 5.819 5.875 + 6.041 6.072 6.136 6.725 12.002 12.764 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323478 0.000000 + 2 C -0.125773 0.000000 + 3 N -0.421265 0.000000 + 4 H 0.104329 0.000000 + 5 H 0.097606 0.000000 + 6 H 0.099335 0.000000 + 7 H 0.113598 0.000000 + 8 H 0.114435 0.000000 + 9 H 0.170899 0.000000 + 10 H 0.170314 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9957 Y -0.7866 Z 0.1862 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.3240 XY 2.2551 YY -20.1201 + XZ -0.1007 YZ 0.0719 ZZ -19.2641 + Octopole Moments (Debye-Ang^2) + XXX 4.1441 XXY -3.2370 XYY -2.3248 + YYY -1.5606 XXZ -0.5458 XYZ 0.1157 + YYZ -0.3388 XZZ -2.3493 YZZ -0.3765 + ZZZ 2.0622 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.7339 XXXY 12.2040 XXYY -38.6826 + XYYY 6.6700 YYYY -57.3189 XXXZ 9.8471 + XXYZ 0.3946 XYYZ 3.3996 YYYZ 5.2554 + XXZZ -34.4732 XYZZ 2.8225 YYZZ -17.5783 + XZZZ 7.6892 YZZZ 1.8614 ZZZZ -41.8777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028111 0.0011811 -0.0004588 0.0020681 0.0000442 0.0000014 + 2 -0.0043704 0.0023773 -0.0010438 0.0030890 0.0000250 0.0000409 + 3 0.0001340 0.0034546 -0.0024915 -0.0009121 0.0000157 0.0000721 + 7 8 9 10 + 1 0.0000933 -0.0001054 -0.0000300 0.0000172 + 2 -0.0001133 0.0000203 0.0000376 -0.0000625 + 3 -0.0000822 -0.0000999 -0.0000646 -0.0000262 + Max gradient component = 4.370E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 5.98 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2246808510 -0.2947608241 -0.0683442268 + 2 C -0.0553132946 0.5291480802 -0.2045928419 + 3 N -1.2759972963 -0.1109917616 0.2795433777 + 4 H 1.6207300763 -0.2502850809 0.9467324572 + 5 H 2.0082531544 0.0910172723 -0.7224369046 + 6 H 1.0480499914 -1.3364456058 -0.3364299360 + 7 H -0.2165156269 0.7699149081 -1.2568703199 + 8 H 0.0533597609 1.4837646519 0.3098872893 + 9 H -1.4222803003 -0.9868886645 -0.2081853417 + 10 H -1.1809704627 -0.3460754428 1.2610541872 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151446332 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -80.000 -70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053953 0.071962 0.075497 0.081255 + 0.082985 0.114799 0.136273 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220117 0.295787 0.346467 0.346780 + 0.347537 0.348086 0.348289 0.368516 0.453529 0.454491 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01445082 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01557951 + Step Taken. Stepsize is 0.171974 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.288970 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2325033494 -0.2757976703 -0.0790477615 + 2 C -0.0609549965 0.5225492490 -0.2383526612 + 3 N -1.2641915449 -0.1096659770 0.2971040479 + 4 H 1.5478152426 -0.3150128744 0.9641420003 + 5 H 2.0445904994 0.1065139800 -0.6994209319 + 6 H 1.0492767428 -1.3109940480 -0.3673493775 + 7 H -0.2018520392 0.7817027455 -1.2891494529 + 8 H 0.0177987146 1.4680176027 0.2980626904 + 9 H -1.4224735151 -0.9968065596 -0.1659475732 + 10 H -1.1385155999 -0.3221089149 1.2803167602 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9457435301 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528323 + N ( 3) 2.530331 1.460886 + H ( 4) 1.090506 2.176154 2.897324 + H ( 5) 1.091105 2.195220 3.462345 1.786592 + H ( 6) 1.090102 2.147356 2.690134 1.735911 1.763590 + H ( 7) 2.154073 1.091415 2.106965 3.056377 2.418711 2.606611 + H ( 8) 2.158382 1.089887 2.032876 2.442091 2.637527 3.038030 + H ( 9) 2.752509 2.041425 1.013158 3.250317 3.677287 2.499765 + H ( 10) 2.733450 2.044735 1.013723 2.704883 3.772962 2.911895 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743134 + H ( 9) 2.431994 2.892239 + H ( 10) 2.949219 2.346580 1.620966 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17784 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0782359436 3.48E-02 + 2 -134.9342375390 1.34E-02 + 3 -135.0991977222 3.99E-03 + 4 -135.1213447725 2.88E-03 + 5 -135.1509329207 2.92E-04 + 6 -135.1512430488 5.84E-05 + 7 -135.1512578405 8.42E-06 + 8 -135.1512581788 3.08E-06 + 9 -135.1512582157 8.86E-07 + 10 -135.1512582196 1.12E-07 + 11 -135.1512582198 2.89E-08 + 12 -135.1512582197 6.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.33 s + SCF energy in the final basis set = -135.1512582197 + Total energy in the final basis set = -135.1512582197 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.146 0.165 0.177 0.216 + 0.259 0.293 0.305 0.351 0.364 0.373 0.417 0.449 + 0.468 0.485 0.503 0.515 0.525 0.532 0.549 0.586 + 0.599 0.613 0.631 0.672 0.765 0.789 0.821 0.871 + 0.872 0.935 0.976 1.011 1.021 1.050 1.094 1.100 + 1.124 1.158 1.189 1.204 1.221 1.227 1.250 1.302 + 1.319 1.327 1.342 1.361 1.419 1.426 1.462 1.485 + 1.560 1.569 1.604 1.625 1.687 1.747 1.855 1.876 + 2.236 2.256 2.318 2.343 2.406 2.435 2.486 2.549 + 2.608 2.663 2.668 2.674 2.795 2.815 2.840 2.851 + 2.889 2.921 2.948 2.976 2.993 3.004 3.048 3.076 + 3.099 3.130 3.147 3.207 3.228 3.261 3.269 3.312 + 3.321 3.330 3.356 3.402 3.432 3.443 3.469 3.489 + 3.502 3.521 3.552 3.607 3.647 3.660 3.681 3.722 + 3.738 3.789 3.805 3.820 3.851 3.881 3.898 3.923 + 3.939 3.968 3.997 4.038 4.056 4.083 4.110 4.131 + 4.156 4.185 4.197 4.253 4.266 4.312 4.318 4.358 + 4.378 4.461 4.468 4.681 4.700 4.747 4.752 4.818 + 4.853 4.884 4.892 4.912 4.959 5.039 5.107 5.129 + 5.171 5.214 5.277 5.283 5.333 5.359 5.379 5.446 + 5.519 5.553 5.664 5.725 5.779 5.804 5.820 5.877 + 6.034 6.070 6.144 6.724 12.039 12.751 13.399 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.146 0.165 0.177 0.216 + 0.259 0.293 0.305 0.351 0.364 0.373 0.417 0.449 + 0.468 0.485 0.503 0.515 0.525 0.532 0.549 0.586 + 0.599 0.613 0.631 0.672 0.765 0.789 0.821 0.871 + 0.872 0.935 0.976 1.011 1.021 1.050 1.094 1.100 + 1.124 1.158 1.189 1.204 1.221 1.227 1.250 1.302 + 1.319 1.327 1.342 1.361 1.419 1.426 1.462 1.485 + 1.560 1.569 1.604 1.625 1.687 1.747 1.855 1.876 + 2.236 2.256 2.318 2.343 2.406 2.435 2.486 2.549 + 2.608 2.663 2.668 2.674 2.795 2.815 2.840 2.851 + 2.889 2.921 2.948 2.976 2.993 3.004 3.048 3.076 + 3.099 3.130 3.147 3.207 3.228 3.261 3.269 3.312 + 3.321 3.330 3.356 3.402 3.432 3.443 3.469 3.489 + 3.502 3.521 3.552 3.607 3.647 3.660 3.681 3.722 + 3.738 3.789 3.805 3.820 3.851 3.881 3.898 3.923 + 3.939 3.968 3.997 4.038 4.056 4.083 4.110 4.131 + 4.156 4.185 4.197 4.253 4.266 4.312 4.318 4.358 + 4.378 4.461 4.468 4.681 4.700 4.747 4.752 4.818 + 4.853 4.884 4.892 4.912 4.959 5.039 5.107 5.129 + 5.171 5.214 5.277 5.283 5.333 5.359 5.379 5.446 + 5.519 5.553 5.664 5.725 5.779 5.804 5.820 5.877 + 6.034 6.070 6.144 6.724 12.039 12.751 13.399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324162 0.000000 + 2 C -0.125613 0.000000 + 3 N -0.420595 0.000000 + 4 H 0.105917 0.000000 + 5 H 0.099192 0.000000 + 6 H 0.096353 0.000000 + 7 H 0.115039 0.000000 + 8 H 0.112248 0.000000 + 9 H 0.169005 0.000000 + 10 H 0.172615 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9824 Y -0.7935 Z 0.1849 + Tot 1.2763 + Quadrupole Moments (Debye-Ang) + XX -24.3580 XY 2.1662 YY -20.2320 + XZ -0.1549 YZ -0.0864 ZZ -19.1513 + Octopole Moments (Debye-Ang^2) + XXX 3.9334 XXY -3.2760 XYY -2.4954 + YYY -1.7613 XXZ -0.7733 XYZ -0.0104 + YYZ -0.1886 XZZ -2.3037 YZZ -0.3797 + ZZZ 2.4935 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.0592 XXXY 11.9861 XXYY -38.4057 + XYYY 6.6821 YYYY -57.2239 XXXZ 10.1213 + XXYZ 0.3086 XYYZ 3.6570 YYYZ 5.5257 + XXZZ -34.7399 XYZZ 2.6270 YYZZ -17.6094 + XZZZ 8.3254 YZZZ 2.0966 ZZZZ -42.7489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0041278 -0.0027421 0.0001057 -0.0014027 0.0003737 -0.0010252 + 2 0.0054517 -0.0057340 0.0029655 -0.0028118 -0.0012249 0.0010483 + 3 -0.0002673 -0.0076373 0.0053349 0.0001940 -0.0030529 0.0036601 + 7 8 9 10 + 1 0.0041133 -0.0036134 0.0007929 -0.0007301 + 2 0.0026412 -0.0024268 0.0007112 -0.0006205 + 3 -0.0008860 0.0027037 -0.0004797 0.0004306 + Max gradient component = 7.637E-03 + RMS gradient = 3.015E-03 + Gradient time: CPU 6.00 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2325033494 -0.2757976703 -0.0790477615 + 2 C -0.0609549965 0.5225492490 -0.2383526612 + 3 N -1.2641915449 -0.1096659770 0.2971040479 + 4 H 1.5478152426 -0.3150128744 0.9641420003 + 5 H 2.0445904994 0.1065139800 -0.6994209319 + 6 H 1.0492767428 -1.3109940480 -0.3673493775 + 7 H -0.2018520392 0.7817027455 -1.2891494529 + 8 H 0.0177987146 1.4680176027 0.2980626904 + 9 H -1.4224735151 -0.9968065596 -0.1659475732 + 10 H -1.1385155999 -0.3221089149 1.2803167602 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151258220 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.148 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953580 0.044998 0.063336 0.071962 0.075629 0.081265 + 0.082985 0.114832 0.144753 0.159999 0.164687 0.221986 + 0.295888 0.346523 0.347189 0.347540 0.348239 0.350350 + 0.368607 0.453594 0.454595 1.051689 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006188 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072672 + Step Taken. Stepsize is 0.088058 + + Maximum Tolerance Cnvgd? + Gradient 0.008867 0.000300 NO + Displacement 0.063338 0.001200 NO + Energy change 0.000188 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076694 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2291915092 -0.2779933105 -0.0768877130 + 2 C -0.0603597896 0.5250361226 -0.2374396800 + 3 N -1.2622183288 -0.1111503820 0.2949462905 + 4 H 1.5375194198 -0.3219784096 0.9683602545 + 5 H 2.0444075665 0.1141691515 -0.6835385889 + 6 H 1.0545686833 -1.3121589098 -0.3817310507 + 7 H -0.2188999499 0.7753978025 -1.2867189009 + 8 H 0.0338471249 1.4766731395 0.2878740156 + 9 H -1.4236673065 -1.0011479200 -0.1625310527 + 10 H -1.1303920757 -0.3184497514 1.2780241662 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9824307947 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527605 + N ( 3) 2.524524 1.460353 + H ( 4) 1.090662 2.173616 2.887294 + H ( 5) 1.089217 2.190402 3.455716 1.782114 + H ( 6) 1.092209 2.153874 2.695889 1.742540 1.762181 + H ( 7) 2.161086 1.090322 2.091924 3.061801 2.433847 2.607416 + H ( 8) 2.154241 1.091074 2.049639 2.441155 2.615801 3.044311 + H ( 9) 2.750990 2.047793 1.013631 3.241730 3.680071 2.507275 + H ( 10) 2.721224 2.037908 1.013308 2.685825 3.756892 2.918270 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742128 + H ( 9) 2.423093 2.909778 + H ( 10) 2.933467 2.357608 1.620891 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0793359504 3.48E-02 + 2 -134.9350272082 1.34E-02 + 3 -135.0997938958 3.99E-03 + 4 -135.1218574534 2.88E-03 + 5 -135.1514659526 2.90E-04 + 6 -135.1517714835 5.85E-05 + 7 -135.1517863152 8.37E-06 + 8 -135.1517866506 3.03E-06 + 9 -135.1517866862 8.86E-07 + 10 -135.1517866901 1.11E-07 + 11 -135.1517866903 2.79E-08 + 12 -135.1517866902 6.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.77 s + SCF energy in the final basis set = -135.1517866902 + Total energy in the final basis set = -135.1517866902 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.147 0.165 0.178 0.216 + 0.259 0.292 0.305 0.352 0.365 0.371 0.418 0.448 + 0.468 0.485 0.503 0.515 0.525 0.533 0.550 0.586 + 0.598 0.615 0.632 0.673 0.764 0.788 0.819 0.869 + 0.871 0.938 0.976 1.010 1.022 1.051 1.094 1.100 + 1.124 1.160 1.189 1.204 1.219 1.229 1.250 1.302 + 1.319 1.326 1.342 1.361 1.418 1.426 1.462 1.487 + 1.562 1.571 1.604 1.624 1.688 1.748 1.856 1.875 + 2.238 2.258 2.319 2.340 2.409 2.434 2.486 2.547 + 2.607 2.664 2.672 2.673 2.794 2.815 2.840 2.850 + 2.889 2.919 2.946 2.978 2.993 3.003 3.053 3.076 + 3.100 3.131 3.144 3.209 3.226 3.258 3.269 3.315 + 3.320 3.332 3.355 3.401 3.432 3.442 3.470 3.490 + 3.502 3.523 3.550 3.613 3.646 3.660 3.680 3.726 + 3.741 3.788 3.807 3.817 3.851 3.883 3.897 3.922 + 3.940 3.967 3.997 4.037 4.055 4.083 4.111 4.128 + 4.156 4.185 4.196 4.256 4.267 4.313 4.317 4.359 + 4.378 4.463 4.471 4.685 4.699 4.749 4.752 4.818 + 4.848 4.882 4.890 4.915 4.960 5.033 5.106 5.133 + 5.173 5.218 5.276 5.286 5.329 5.358 5.379 5.444 + 5.518 5.554 5.664 5.737 5.775 5.803 5.819 5.877 + 6.036 6.069 6.143 6.724 12.058 12.765 13.400 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.147 0.165 0.178 0.216 + 0.259 0.292 0.305 0.352 0.365 0.371 0.418 0.448 + 0.468 0.485 0.503 0.515 0.525 0.533 0.550 0.586 + 0.598 0.615 0.632 0.673 0.764 0.788 0.819 0.869 + 0.871 0.938 0.976 1.010 1.022 1.051 1.094 1.100 + 1.124 1.160 1.189 1.204 1.219 1.229 1.250 1.302 + 1.319 1.326 1.342 1.361 1.418 1.426 1.462 1.487 + 1.562 1.571 1.604 1.624 1.688 1.748 1.856 1.875 + 2.238 2.258 2.319 2.340 2.409 2.434 2.486 2.547 + 2.607 2.664 2.672 2.673 2.794 2.815 2.840 2.850 + 2.889 2.919 2.946 2.978 2.993 3.003 3.053 3.076 + 3.100 3.131 3.144 3.209 3.226 3.258 3.269 3.315 + 3.320 3.332 3.355 3.401 3.432 3.442 3.470 3.490 + 3.502 3.523 3.550 3.613 3.646 3.660 3.680 3.726 + 3.741 3.788 3.807 3.817 3.851 3.883 3.897 3.922 + 3.940 3.967 3.997 4.037 4.055 4.083 4.111 4.128 + 4.156 4.185 4.196 4.256 4.267 4.313 4.317 4.359 + 4.378 4.463 4.471 4.685 4.699 4.749 4.752 4.818 + 4.848 4.882 4.890 4.915 4.960 5.033 5.106 5.133 + 5.173 5.218 5.276 5.286 5.329 5.358 5.379 5.444 + 5.518 5.554 5.664 5.737 5.775 5.803 5.819 5.877 + 6.036 6.069 6.143 6.724 12.058 12.765 13.400 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324083 0.000000 + 2 C -0.126518 0.000000 + 3 N -0.420362 0.000000 + 4 H 0.105574 0.000000 + 5 H 0.099555 0.000000 + 6 H 0.096353 0.000000 + 7 H 0.115425 0.000000 + 8 H 0.112619 0.000000 + 9 H 0.170171 0.000000 + 10 H 0.171267 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9887 Y -0.7863 Z 0.1826 + Tot 1.2764 + Quadrupole Moments (Debye-Ang) + XX -24.3576 XY 2.1811 YY -20.1894 + XZ -0.1035 YZ -0.0640 ZZ -19.1912 + Octopole Moments (Debye-Ang^2) + XXX 3.9366 XXY -3.2705 XYY -2.4763 + YYY -1.7213 XXZ -0.8103 XYZ 0.0135 + YYZ -0.2167 XZZ -2.3000 YZZ -0.3941 + ZZZ 2.4747 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.4873 XXXY 12.0106 XXYY -38.2515 + XYYY 6.7363 YYYY -57.3184 XXXZ 10.0572 + XXYZ 0.3362 XYYZ 3.5945 YYYZ 5.5670 + XXZZ -34.7476 XYZZ 2.5553 YYZZ -17.6562 + XZZZ 8.2824 YZZZ 2.1511 ZZZZ -42.7070 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039126 -0.0019020 0.0003269 -0.0010554 -0.0007124 -0.0007931 + 2 0.0058927 -0.0035275 0.0011048 -0.0022326 -0.0015124 -0.0005170 + 3 0.0005628 -0.0053951 0.0020908 0.0002287 -0.0021209 0.0026661 + 7 8 9 10 + 1 0.0018703 -0.0015469 -0.0002841 0.0001840 + 2 0.0020901 -0.0011107 -0.0001681 -0.0000192 + 3 0.0001817 0.0020206 -0.0000897 -0.0001450 + Max gradient component = 5.893E-03 + RMS gradient = 2.148E-03 + Gradient time: CPU 6.06 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291915092 -0.2779933105 -0.0768877130 + 2 C -0.0603597896 0.5250361226 -0.2374396800 + 3 N -1.2622183288 -0.1111503820 0.2949462905 + 4 H 1.5375194198 -0.3219784096 0.9683602545 + 5 H 2.0444075665 0.1141691515 -0.6835385889 + 6 H 1.0545686833 -1.3121589098 -0.3817310507 + 7 H -0.2188999499 0.7753978025 -1.2867189009 + 8 H 0.0338471249 1.4766731395 0.2878740156 + 9 H -1.4236673065 -1.0011479200 -0.1625310527 + 10 H -1.1303920757 -0.3184497514 1.2780241662 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151786690 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022391 0.045066 0.071966 0.075480 0.081257 0.083056 + 0.114905 0.142484 0.159385 0.160000 0.191001 0.234503 + 0.295564 0.346538 0.347336 0.347543 0.348246 0.364999 + 0.370571 0.453808 0.458001 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00090748 + Step Taken. Stepsize is 0.196284 + + Maximum Tolerance Cnvgd? + Gradient 0.003426 0.000300 NO + Displacement 0.143177 0.001200 NO + Energy change -0.000528 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.155804 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2231799224 -0.2872808670 -0.0770133419 + 2 C -0.0586548022 0.5258082783 -0.2309906252 + 3 N -1.2627159901 -0.1083539009 0.2977384163 + 4 H 1.5236464673 -0.3363103626 0.9703481566 + 5 H 2.0454564769 0.1357091055 -0.6511862559 + 6 H 1.0700483277 -1.3125081768 -0.4236932487 + 7 H -0.2398609796 0.7506223478 -1.2821248949 + 8 H 0.0583105089 1.4901745823 0.2670509145 + 9 H -1.4152116194 -1.0024044697 -0.1537702723 + 10 H -1.1402014589 -0.3070590041 1.2839988919 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0175585740 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525753 + N ( 3) 2.520344 1.459959 + H ( 4) 1.090711 2.165673 2.875445 + H ( 5) 1.088455 2.180831 3.450222 1.767615 + H ( 6) 1.093036 2.165759 2.722543 1.761268 1.760826 + H ( 7) 2.161024 1.090074 2.068826 3.060231 2.449261 2.590227 + H ( 8) 2.152823 1.091663 2.073969 2.444971 2.574196 3.058721 + H ( 9) 2.734667 2.044907 1.013134 3.216242 3.676812 2.519035 + H ( 10) 2.727328 2.039266 1.013510 2.682409 3.753585 2.968559 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742352 + H ( 9) 2.393269 2.925971 + H ( 10) 2.917926 2.387606 1.620591 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0820411894 3.48E-02 + 2 -134.9358593414 1.34E-02 + 3 -135.1003999614 3.99E-03 + 4 -135.1223821097 2.88E-03 + 5 -135.1520253546 2.88E-04 + 6 -135.1523266489 5.86E-05 + 7 -135.1523415249 8.36E-06 + 8 -135.1523418584 3.01E-06 + 9 -135.1523418935 8.84E-07 + 10 -135.1523418975 1.08E-07 + 11 -135.1523418976 2.64E-08 + 12 -135.1523418976 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.43 s + SCF energy in the final basis set = -135.1523418976 + Total energy in the final basis set = -135.1523418976 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.148 0.164 0.178 0.215 + 0.259 0.291 0.305 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.514 0.526 0.534 0.551 0.586 + 0.597 0.620 0.634 0.674 0.761 0.788 0.816 0.864 + 0.869 0.943 0.975 1.009 1.024 1.052 1.095 1.101 + 1.125 1.164 1.190 1.202 1.218 1.227 1.250 1.306 + 1.319 1.326 1.343 1.363 1.419 1.426 1.460 1.491 + 1.567 1.570 1.604 1.622 1.689 1.750 1.858 1.875 + 2.240 2.264 2.316 2.336 2.414 2.433 2.485 2.547 + 2.606 2.661 2.674 2.678 2.792 2.815 2.836 2.851 + 2.890 2.916 2.941 2.982 2.993 3.001 3.066 3.075 + 3.103 3.126 3.143 3.213 3.223 3.252 3.270 3.311 + 3.320 3.333 3.357 3.400 3.435 3.439 3.472 3.492 + 3.503 3.530 3.550 3.625 3.642 3.654 3.680 3.732 + 3.752 3.788 3.809 3.817 3.849 3.891 3.895 3.922 + 3.937 3.962 3.996 4.034 4.049 4.079 4.112 4.123 + 4.160 4.188 4.194 4.258 4.266 4.313 4.319 4.359 + 4.376 4.467 4.475 4.689 4.703 4.749 4.764 4.816 + 4.838 4.877 4.883 4.924 4.965 5.030 5.105 5.130 + 5.178 5.233 5.269 5.300 5.324 5.357 5.376 5.444 + 5.518 5.555 5.664 5.748 5.772 5.802 5.816 5.878 + 6.039 6.068 6.142 6.723 12.096 12.796 13.405 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.148 0.164 0.178 0.215 + 0.259 0.291 0.305 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.514 0.526 0.534 0.551 0.586 + 0.597 0.620 0.634 0.674 0.761 0.788 0.816 0.864 + 0.869 0.943 0.975 1.009 1.024 1.052 1.095 1.101 + 1.125 1.164 1.190 1.202 1.218 1.227 1.250 1.306 + 1.319 1.326 1.343 1.363 1.419 1.426 1.460 1.491 + 1.567 1.570 1.604 1.622 1.689 1.750 1.858 1.875 + 2.240 2.264 2.316 2.336 2.414 2.433 2.485 2.547 + 2.606 2.661 2.674 2.678 2.792 2.815 2.836 2.851 + 2.890 2.916 2.941 2.982 2.993 3.001 3.066 3.075 + 3.103 3.126 3.143 3.213 3.223 3.252 3.270 3.311 + 3.320 3.333 3.357 3.400 3.435 3.439 3.472 3.492 + 3.503 3.530 3.550 3.625 3.642 3.654 3.680 3.732 + 3.752 3.788 3.809 3.817 3.849 3.891 3.895 3.922 + 3.937 3.962 3.996 4.034 4.049 4.079 4.112 4.123 + 4.160 4.188 4.194 4.258 4.266 4.313 4.319 4.359 + 4.376 4.467 4.475 4.689 4.703 4.749 4.764 4.816 + 4.838 4.877 4.883 4.924 4.965 5.030 5.105 5.130 + 5.178 5.233 5.269 5.300 5.324 5.357 5.376 5.444 + 5.518 5.555 5.664 5.748 5.772 5.802 5.816 5.878 + 6.039 6.068 6.142 6.723 12.096 12.796 13.405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322836 0.000000 + 2 C -0.128987 0.000000 + 3 N -0.419611 0.000000 + 4 H 0.104222 0.000000 + 5 H 0.099508 0.000000 + 6 H 0.097431 0.000000 + 7 H 0.115576 0.000000 + 8 H 0.113987 0.000000 + 9 H 0.170842 0.000000 + 10 H 0.169867 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9996 Y -0.7751 Z 0.1923 + Tot 1.2794 + Quadrupole Moments (Debye-Ang) + XX -24.3570 XY 2.2024 YY -20.1353 + XZ -0.0969 YZ 0.0131 ZZ -19.2399 + Octopole Moments (Debye-Ang^2) + XXX 4.0556 XXY -3.1892 XYY -2.3671 + YYY -1.6003 XXZ -0.7323 XYZ 0.0820 + YYZ -0.3090 XZZ -2.3769 YZZ -0.4320 + ZZZ 2.4305 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2016 XXXY 12.2448 XXYY -38.1267 + XYYY 6.9372 YYYY -57.2275 XXXZ 10.1637 + XXYZ 0.3301 XYYZ 3.5366 YYYZ 5.5609 + XXZZ -34.7537 XYZZ 2.5317 YYZZ -17.7386 + XZZZ 8.3942 YZZZ 2.1573 ZZZZ -42.7134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012359 -0.0002160 0.0001756 -0.0002018 -0.0011162 0.0000237 + 2 0.0027041 -0.0003385 -0.0010506 0.0003430 -0.0012943 -0.0015830 + 3 0.0004479 -0.0003187 -0.0018655 0.0000382 -0.0004416 0.0005273 + 7 8 9 10 + 1 -0.0005292 0.0006032 -0.0003665 0.0003913 + 2 0.0006910 0.0004168 -0.0000964 0.0002080 + 3 0.0009450 0.0005924 0.0001919 -0.0001167 + Max gradient component = 2.704E-03 + RMS gradient = 8.738E-04 + Gradient time: CPU 6.00 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2231799224 -0.2872808670 -0.0770133419 + 2 C -0.0586548022 0.5258082783 -0.2309906252 + 3 N -1.2627159901 -0.1083539009 0.2977384163 + 4 H 1.5236464673 -0.3363103626 0.9703481566 + 5 H 2.0454564769 0.1357091055 -0.6511862559 + 6 H 1.0700483277 -1.3125081768 -0.4236932487 + 7 H -0.2398609796 0.7506223478 -1.2821248949 + 8 H 0.0583105089 1.4901745823 0.2670509145 + 9 H -1.4152116194 -1.0024044697 -0.1537702723 + 10 H -1.1402014589 -0.3070590041 1.2839988919 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152341898 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016278 0.045049 0.071966 0.075344 0.081257 0.083057 + 0.114912 0.146816 0.159935 0.160000 0.162157 0.193498 + 0.238516 0.295683 0.346537 0.347337 0.347572 0.348246 + 0.367119 0.379994 0.453832 0.458014 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00015228 + Step Taken. Stepsize is 0.082238 + + Maximum Tolerance Cnvgd? + Gradient 0.001489 0.000300 NO + Displacement 0.056781 0.001200 NO + Energy change -0.000555 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.071769 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2215040861 -0.2923065042 -0.0773762835 + 2 C -0.0578955892 0.5247202483 -0.2277827218 + 3 N -1.2648237814 -0.1056322346 0.3004394562 + 4 H 1.5249137827 -0.3459912866 0.9691012027 + 5 H 2.0458605297 0.1484053748 -0.6378031074 + 6 H 1.0750103917 -1.3095902221 -0.4440572813 + 7 H -0.2394540330 0.7370690927 -1.2824496647 + 8 H 0.0614471987 1.4933904094 0.2591567799 + 9 H -1.4122873017 -1.0023938303 -0.1475384567 + 10 H -1.1502784303 -0.2992735147 1.2886678171 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0004473809 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525457 + N ( 3) 2.521789 1.460493 + H ( 4) 1.090896 2.167015 2.878805 + H ( 5) 1.089894 2.176125 3.450430 1.760101 + H ( 6) 1.091229 2.166782 2.734706 1.768602 1.762339 + H ( 7) 2.155508 1.091044 2.065688 3.058675 2.446376 2.572845 + H ( 8) 2.155852 1.090722 2.077877 2.455419 2.559574 3.062437 + H ( 9) 2.728737 2.042766 1.013218 3.210124 3.677429 2.523676 + H ( 10) 2.737056 2.042520 1.013515 2.694617 3.758592 2.995828 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743305 + H ( 9) 2.385224 2.926813 + H ( 10) 2.917919 2.396209 1.620406 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817429352 3.48E-02 + 2 -134.9359162619 1.34E-02 + 3 -135.1004930055 3.99E-03 + 4 -135.1224615540 2.88E-03 + 5 -135.1521213245 2.88E-04 + 6 -135.1524237803 5.86E-05 + 7 -135.1524386547 8.38E-06 + 8 -135.1524389890 3.02E-06 + 9 -135.1524390244 8.84E-07 + 10 -135.1524390283 1.07E-07 + 11 -135.1524390285 2.63E-08 + 12 -135.1524390284 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.99 s + SCF energy in the final basis set = -135.1524390284 + Total energy in the final basis set = -135.1524390284 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.259 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.597 0.621 0.635 0.673 0.761 0.787 0.816 0.862 + 0.867 0.944 0.974 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.216 1.226 1.250 1.307 + 1.319 1.328 1.343 1.363 1.420 1.425 1.459 1.493 + 1.567 1.572 1.603 1.622 1.689 1.751 1.859 1.874 + 2.239 2.267 2.315 2.334 2.416 2.433 2.484 2.547 + 2.605 2.660 2.675 2.678 2.791 2.814 2.835 2.852 + 2.891 2.914 2.940 2.983 2.993 3.002 3.071 3.076 + 3.104 3.122 3.144 3.215 3.222 3.249 3.271 3.309 + 3.320 3.333 3.357 3.399 3.436 3.439 3.473 3.492 + 3.503 3.530 3.552 3.628 3.641 3.653 3.682 3.732 + 3.758 3.788 3.810 3.819 3.848 3.891 3.895 3.923 + 3.933 3.961 3.996 4.031 4.048 4.076 4.113 4.122 + 4.159 4.188 4.196 4.257 4.266 4.311 4.320 4.357 + 4.374 4.467 4.476 4.691 4.705 4.751 4.768 4.814 + 4.834 4.871 4.883 4.929 4.965 5.030 5.104 5.125 + 5.182 5.240 5.266 5.307 5.323 5.356 5.376 5.445 + 5.519 5.555 5.663 5.749 5.773 5.799 5.815 5.878 + 6.039 6.067 6.142 6.722 12.105 12.805 13.404 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.259 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.597 0.621 0.635 0.673 0.761 0.787 0.816 0.862 + 0.867 0.944 0.974 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.216 1.226 1.250 1.307 + 1.319 1.328 1.343 1.363 1.420 1.425 1.459 1.493 + 1.567 1.572 1.603 1.622 1.689 1.751 1.859 1.874 + 2.239 2.267 2.315 2.334 2.416 2.433 2.484 2.547 + 2.605 2.660 2.675 2.678 2.791 2.814 2.835 2.852 + 2.891 2.914 2.940 2.983 2.993 3.002 3.071 3.076 + 3.104 3.122 3.144 3.215 3.222 3.249 3.271 3.309 + 3.320 3.333 3.357 3.399 3.436 3.439 3.473 3.492 + 3.503 3.530 3.552 3.628 3.641 3.653 3.682 3.732 + 3.758 3.788 3.810 3.819 3.848 3.891 3.895 3.923 + 3.933 3.961 3.996 4.031 4.048 4.076 4.113 4.122 + 4.159 4.188 4.196 4.257 4.266 4.311 4.320 4.357 + 4.374 4.467 4.476 4.691 4.705 4.751 4.768 4.814 + 4.834 4.871 4.883 4.929 4.965 5.030 5.104 5.125 + 5.182 5.240 5.266 5.307 5.323 5.356 5.376 5.445 + 5.519 5.555 5.663 5.749 5.773 5.799 5.815 5.878 + 6.039 6.067 6.142 6.722 12.105 12.805 13.404 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322086 0.000000 + 2 C -0.129945 0.000000 + 3 N -0.419505 0.000000 + 4 H 0.103571 0.000000 + 5 H 0.098862 0.000000 + 6 H 0.098520 0.000000 + 7 H 0.115293 0.000000 + 8 H 0.114932 0.000000 + 9 H 0.170575 0.000000 + 10 H 0.169783 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0027 Y -0.7715 Z 0.2015 + Tot 1.2811 + Quadrupole Moments (Debye-Ang) + XX -24.3573 XY 2.2124 YY -20.1213 + XZ -0.1187 YZ 0.0473 ZZ -19.2495 + Octopole Moments (Debye-Ang^2) + XXX 4.1253 XXY -3.1479 XYY -2.3193 + YYY -1.5383 XXZ -0.6342 XYZ 0.0965 + YYZ -0.3495 XZZ -2.4169 YZZ -0.4416 + ZZZ 2.4026 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.4882 XXXY 12.4264 XXYY -38.1407 + XYYY 7.0471 YYYY -57.0827 XXXZ 10.3133 + XXYZ 0.3021 XYYZ 3.5288 YYYZ 5.5484 + XXZZ -34.7961 XYZZ 2.5417 YYZZ -17.7589 + XZZZ 8.4808 YZZZ 2.1501 ZZZZ -42.7491 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007139 0.0005237 -0.0000681 0.0006158 -0.0004594 0.0001599 + 2 -0.0006727 0.0010805 -0.0010879 0.0014552 -0.0005124 -0.0006880 + 3 -0.0000116 0.0015681 -0.0019311 -0.0000666 0.0000112 0.0000579 + 7 8 9 10 + 1 -0.0005595 0.0005331 -0.0001421 0.0001107 + 2 0.0001671 0.0003093 -0.0001420 0.0000909 + 3 0.0004010 0.0000015 0.0000624 -0.0000928 + Max gradient component = 1.931E-03 + RMS gradient = 6.883E-04 + Gradient time: CPU 6.02 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2215040861 -0.2923065042 -0.0773762835 + 2 C -0.0578955892 0.5247202483 -0.2277827218 + 3 N -1.2648237814 -0.1056322346 0.3004394562 + 4 H 1.5249137827 -0.3459912866 0.9691012027 + 5 H 2.0458605297 0.1484053748 -0.6378031074 + 6 H 1.0750103917 -1.3095902221 -0.4440572813 + 7 H -0.2394540330 0.7370690927 -1.2824496647 + 8 H 0.0614471987 1.4933904094 0.2591567799 + 9 H -1.4122873017 -1.0023938303 -0.1475384567 + 10 H -1.1502784303 -0.2992735147 1.2886678171 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152439028 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015103 0.045029 0.071965 0.074791 0.081255 0.083095 + 0.114818 0.139361 0.157563 0.159944 0.160000 0.160056 + 0.186345 0.228198 0.295657 0.346542 0.347311 0.347502 + 0.348247 0.353389 0.368712 0.453794 0.457367 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002974 + Step Taken. Stepsize is 0.027063 + + Maximum Tolerance Cnvgd? + Gradient 0.001070 0.000300 NO + Displacement 0.015630 0.001200 NO + Energy change -0.000097 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031638 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2215237189 -0.2942422663 -0.0774416173 + 2 C -0.0577071199 0.5235233137 -0.2264787972 + 3 N -1.2664867989 -0.1040195322 0.3015310294 + 4 H 1.5286952680 -0.3506722915 0.9678392894 + 5 H 2.0456860239 0.1541547084 -0.6339402343 + 6 H 1.0762108985 -1.3077726505 -0.4515510651 + 7 H -0.2350984662 0.7311887264 -1.2832882667 + 8 H 0.0588345326 1.4932893309 0.2575485193 + 9 H -1.4123359033 -1.0019907420 -0.1445341928 + 10 H -1.1553253005 -0.2950610639 1.2906730759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9840536914 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525577 + N ( 3) 2.523886 1.460737 + H ( 4) 1.090940 2.169628 2.884068 + H ( 5) 1.090868 2.174102 3.451413 1.757221 + H ( 6) 1.090100 2.165658 2.739414 1.770721 1.763627 + H ( 7) 2.151121 1.091531 2.067120 3.057608 2.440614 2.562944 + H ( 8) 2.158549 1.090097 2.076007 2.462762 2.556484 3.063303 + H ( 9) 2.728118 2.041795 1.013212 3.211114 3.678873 2.525990 + H ( 10) 2.742471 2.043672 1.013536 2.703938 3.761968 3.006773 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743953 + H ( 9) 2.384651 2.924455 + H ( 10) 2.919809 2.395773 1.620378 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813915399 3.48E-02 + 2 -134.9358892564 1.34E-02 + 3 -135.1005156206 3.99E-03 + 4 -135.1224834262 2.88E-03 + 5 -135.1521366649 2.89E-04 + 6 -135.1524403905 5.86E-05 + 7 -135.1524552460 8.39E-06 + 8 -135.1524555809 3.03E-06 + 9 -135.1524556164 8.84E-07 + 10 -135.1524556204 1.08E-07 + 11 -135.1524556205 2.64E-08 + 12 -135.1524556205 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.46 s + SCF energy in the final basis set = -135.1524556205 + Total energy in the final basis set = -135.1524556205 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.319 1.329 1.343 1.363 1.420 1.425 1.458 1.493 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.436 3.439 3.474 3.492 + 3.503 3.530 3.554 3.628 3.641 3.653 3.682 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.896 3.924 + 3.930 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.769 4.813 + 4.834 4.868 4.884 4.932 4.966 5.030 5.104 5.124 + 5.183 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.319 1.329 1.343 1.363 1.420 1.425 1.458 1.493 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.436 3.439 3.474 3.492 + 3.503 3.530 3.554 3.628 3.641 3.653 3.682 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.896 3.924 + 3.930 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.769 4.813 + 4.834 4.868 4.884 4.932 4.966 5.030 5.104 5.124 + 5.183 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321769 0.000000 + 2 C -0.130266 0.000000 + 3 N -0.419479 0.000000 + 4 H 0.103354 0.000000 + 5 H 0.098497 0.000000 + 6 H 0.099031 0.000000 + 7 H 0.115127 0.000000 + 8 H 0.115301 0.000000 + 9 H 0.170287 0.000000 + 10 H 0.169916 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0030 Y -0.7712 Z 0.2065 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.3566 XY 2.2159 YY -20.1218 + XZ -0.1347 YZ 0.0598 ZZ -19.2486 + Octopole Moments (Debye-Ang^2) + XXX 4.1547 XXY -3.1346 XYY -2.3045 + YYY -1.5148 XXZ -0.5798 XYZ 0.0919 + YYZ -0.3613 XZZ -2.4288 YZZ -0.4398 + ZZZ 2.3889 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.7723 XXXY 12.5327 XXYY -38.1753 + XYYY 7.0964 YYYY -56.9859 XXXZ 10.3980 + XXYZ 0.2811 XYYZ 3.5311 YYYZ 5.5354 + XXZZ -34.8323 XYZZ 2.5537 YYZZ -17.7567 + XZZZ 8.5188 YZZZ 2.1393 ZZZZ -42.7617 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014926 0.0007015 -0.0002670 0.0010487 -0.0000117 0.0000880 + 2 -0.0022991 0.0014169 -0.0007959 0.0017882 -0.0000227 -0.0000510 + 3 -0.0002902 0.0019826 -0.0015300 -0.0001574 0.0000957 0.0000457 + 7 8 9 10 + 1 -0.0001456 0.0000710 0.0000250 -0.0000173 + 2 -0.0000352 0.0000480 -0.0000707 0.0000216 + 3 0.0000297 -0.0001051 -0.0000186 -0.0000523 + Max gradient component = 2.299E-03 + RMS gradient = 8.460E-04 + Gradient time: CPU 6.00 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2215237189 -0.2942422663 -0.0774416173 + 2 C -0.0577071199 0.5235233137 -0.2264787972 + 3 N -1.2664867989 -0.1040195322 0.3015310294 + 4 H 1.5286952680 -0.3506722915 0.9678392894 + 5 H 2.0456860239 0.1541547084 -0.6339402343 + 6 H 1.0762108985 -1.3077726505 -0.4515510651 + 7 H -0.2350984662 0.7311887264 -1.2832882667 + 8 H 0.0588345326 1.4932893309 0.2575485193 + 9 H -1.4123359033 -1.0019907420 -0.1445341928 + 10 H -1.1553253005 -0.2950610639 1.2906730759 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152455621 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016338 0.045008 0.071966 0.074305 0.081244 0.082881 + 0.113738 0.121915 0.155680 0.159946 0.160033 0.160134 + 0.185436 0.223002 0.295648 0.346478 0.347187 0.347599 + 0.348244 0.350428 0.368679 0.453768 0.456992 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000109 + Step Taken. Stepsize is 0.003155 + + Maximum Tolerance Cnvgd? + Gradient 0.000246 0.000300 YES + Displacement 0.002085 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004992 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9808082226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525611 + N ( 3) 2.524346 1.460754 + H ( 4) 1.090918 2.170343 2.885400 + H ( 5) 1.090979 2.173764 3.451528 1.757222 + H ( 6) 1.090002 2.165213 2.739591 1.770654 1.763818 + H ( 7) 2.150238 1.091582 2.067949 3.057413 2.438696 2.561594 + H ( 8) 2.159009 1.090051 2.075125 2.463972 2.556853 3.063235 + H ( 9) 2.728715 2.041870 1.013204 3.212251 3.679283 2.526379 + H ( 10) 2.743148 2.043730 1.013557 2.705662 3.762469 3.007384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744132 + H ( 9) 2.385508 2.923837 + H ( 10) 2.920474 2.394860 1.620349 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813029243 3.48E-02 + 2 -134.9358803393 1.34E-02 + 3 -135.1005163724 3.99E-03 + 4 -135.1224853723 2.88E-03 + 5 -135.1521370195 2.89E-04 + 6 -135.1524409951 5.85E-05 + 7 -135.1524558466 8.40E-06 + 8 -135.1524561815 3.03E-06 + 9 -135.1524562172 8.84E-07 + 10 -135.1524562211 1.08E-07 + 11 -135.1524562212 2.64E-08 + 12 -135.1524562212 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.83 s + SCF energy in the final basis set = -135.1524562212 + Total energy in the final basis set = -135.1524562212 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321724 0.000000 + 2 C -0.130245 0.000000 + 3 N -0.419496 0.000000 + 4 H 0.103366 0.000000 + 5 H 0.098450 0.000000 + 6 H 0.099044 0.000000 + 7 H 0.115106 0.000000 + 8 H 0.115306 0.000000 + 9 H 0.170233 0.000000 + 10 H 0.169959 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0025 Y -0.7715 Z 0.2071 + Tot 1.2819 + Quadrupole Moments (Debye-Ang) + XX -24.3562 XY 2.2166 YY -20.1234 + XZ -0.1377 YZ 0.0598 ZZ -19.2471 + Octopole Moments (Debye-Ang^2) + XXX 4.1522 XXY -3.1359 XYY -2.3053 + YYY -1.5145 XXZ -0.5728 XYZ 0.0888 + YYZ -0.3607 XZZ -2.4279 YZZ -0.4384 + ZZZ 2.3865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.8310 XXXY 12.5459 XXYY -38.1832 + XYYY 7.0987 YYYY -56.9724 XXXZ 10.4067 + XXYZ 0.2769 XYYZ 3.5321 YYYZ 5.5332 + XXZZ -34.8376 XYZZ 2.5559 YYZZ -17.7541 + XZZZ 8.5195 YZZZ 2.1363 ZZZZ -42.7607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015163 0.0006764 -0.0002850 0.0010904 0.0000269 0.0000509 + 2 -0.0023880 0.0013695 -0.0007087 0.0017661 0.0000418 0.0000140 + 3 -0.0002841 0.0018961 -0.0014267 -0.0001791 0.0000657 0.0000705 + 7 8 9 10 + 1 -0.0000030 -0.0000450 0.0000353 -0.0000306 + 2 -0.0000461 0.0000053 -0.0000549 0.0000011 + 3 -0.0000345 -0.0000627 -0.0000157 -0.0000295 + Max gradient component = 2.388E-03 + RMS gradient = 8.367E-04 + Gradient time: CPU 5.96 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152456221 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015987 0.044960 0.071956 0.074311 0.078786 0.081317 + 0.110899 0.120252 0.155208 0.159950 0.160050 0.160115 + 0.186692 0.220903 0.295636 0.346531 0.347293 0.347480 + 0.348238 0.352636 0.370006 0.453834 0.456904 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000881 + + Maximum Tolerance Cnvgd? + Gradient 0.000023 0.000300 YES + Displacement 0.000541 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525611 + N ( 3) 2.524346 1.460754 + H ( 4) 1.090918 2.170343 2.885400 + H ( 5) 1.090979 2.173764 3.451528 1.757222 + H ( 6) 1.090002 2.165213 2.739591 1.770654 1.763818 + H ( 7) 2.150238 1.091582 2.067949 3.057413 2.438696 2.561594 + H ( 8) 2.159009 1.090051 2.075125 2.463972 2.556853 3.063235 + H ( 9) 2.728715 2.041870 1.013204 3.212251 3.679283 2.526379 + H ( 10) 2.743148 2.043730 1.013557 2.705662 3.762469 3.007384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744132 + H ( 9) 2.385508 2.923837 + H ( 10) 2.920474 2.394860 1.620349 + + Final energy is -135.152456221239 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090051 +H 1 1.091582 2 106.157470 +N 1 1.460754 2 108.000754 3 114.873149 0 +H 4 1.013204 1 109.926733 2 -178.855611 0 +H 4 1.013557 1 110.061161 2 64.557104 0 +C 1 1.525611 2 110.147882 3 -118.297555 0 +H 7 1.090002 1 110.643897 2 -173.175640 0 +H 7 1.090918 1 110.998610 2 -52.581075 0 +H 7 1.090979 1 111.269135 2 66.828583 0 +$end + +PES scan, value: -70.0000 energy: -135.1524562212 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525611 + N ( 3) 2.524346 1.460754 + H ( 4) 1.090918 2.170343 2.885400 + H ( 5) 1.090979 2.173764 3.451528 1.757222 + H ( 6) 1.090002 2.165213 2.739591 1.770654 1.763818 + H ( 7) 2.150238 1.091582 2.067949 3.057413 2.438696 2.561594 + H ( 8) 2.159009 1.090051 2.075125 2.463972 2.556853 3.063235 + H ( 9) 2.728715 2.041870 1.013204 3.212251 3.679283 2.526379 + H ( 10) 2.743148 2.043730 1.013557 2.705662 3.762469 3.007384 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744132 + H ( 9) 2.385508 2.923837 + H ( 10) 2.920474 2.394860 1.620349 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813029239 3.48E-02 + 2 -134.9358803388 1.34E-02 + 3 -135.1005163720 3.99E-03 + 4 -135.1224853718 2.88E-03 + 5 -135.1521370190 2.89E-04 + 6 -135.1524409946 5.85E-05 + 7 -135.1524558462 8.40E-06 + 8 -135.1524561811 3.03E-06 + 9 -135.1524562167 8.84E-07 + 10 -135.1524562207 1.08E-07 + 11 -135.1524562208 2.64E-08 + 12 -135.1524562208 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.25 s + SCF energy in the final basis set = -135.1524562208 + Total energy in the final basis set = -135.1524562208 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.513 0.527 0.535 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.787 0.816 0.861 + 0.866 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.420 1.425 1.458 1.494 + 1.566 1.573 1.603 1.621 1.689 1.751 1.859 1.874 + 2.239 2.268 2.315 2.333 2.416 2.434 2.484 2.547 + 2.605 2.660 2.674 2.677 2.791 2.814 2.834 2.852 + 2.892 2.914 2.940 2.983 2.992 3.003 3.071 3.076 + 3.104 3.120 3.145 3.215 3.221 3.249 3.272 3.308 + 3.320 3.333 3.356 3.399 3.435 3.439 3.474 3.492 + 3.503 3.530 3.554 3.627 3.641 3.653 3.683 3.731 + 3.760 3.788 3.810 3.821 3.848 3.890 3.895 3.924 + 3.929 3.960 3.995 4.031 4.049 4.074 4.113 4.123 + 4.158 4.187 4.198 4.256 4.266 4.310 4.321 4.357 + 4.374 4.467 4.477 4.692 4.706 4.752 4.768 4.813 + 4.834 4.868 4.884 4.932 4.965 5.031 5.104 5.123 + 5.184 5.242 5.264 5.309 5.323 5.356 5.375 5.446 + 5.520 5.555 5.662 5.749 5.774 5.798 5.814 5.878 + 6.039 6.067 6.143 6.721 12.107 12.808 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321724 0.000000 + 2 C -0.130245 0.000000 + 3 N -0.419496 0.000000 + 4 H 0.103366 0.000000 + 5 H 0.098450 0.000000 + 6 H 0.099044 0.000000 + 7 H 0.115106 0.000000 + 8 H 0.115306 0.000000 + 9 H 0.170233 0.000000 + 10 H 0.169959 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0025 Y -0.7715 Z 0.2071 + Tot 1.2819 + Quadrupole Moments (Debye-Ang) + XX -24.3562 XY 2.2166 YY -20.1234 + XZ -0.1377 YZ 0.0598 ZZ -19.2471 + Octopole Moments (Debye-Ang^2) + XXX 4.1522 XXY -3.1359 XYY -2.3053 + YYY -1.5145 XXZ -0.5728 XYZ 0.0888 + YYZ -0.3607 XZZ -2.4279 YZZ -0.4384 + ZZZ 2.3865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.8310 XXXY 12.5459 XXYY -38.1832 + XYYY 7.0987 YYYY -56.9724 XXXZ 10.4067 + XXYZ 0.2769 XYYZ 3.5321 YYYZ 5.5332 + XXZZ -34.8376 XYZZ 2.5559 YYZZ -17.7541 + XZZZ 8.5195 YZZZ 2.1363 ZZZZ -42.7607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015163 0.0006764 -0.0002850 0.0010904 0.0000269 0.0000509 + 2 -0.0023880 0.0013695 -0.0007087 0.0017661 0.0000418 0.0000140 + 3 -0.0002841 0.0018961 -0.0014267 -0.0001791 0.0000657 0.0000705 + 7 8 9 10 + 1 -0.0000030 -0.0000450 0.0000353 -0.0000306 + 2 -0.0000461 0.0000053 -0.0000549 0.0000011 + 3 -0.0000345 -0.0000627 -0.0000157 -0.0000295 + Max gradient component = 2.388E-03 + RMS gradient = 8.367E-04 + Gradient time: CPU 5.96 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217090390 -0.2942726844 -0.0773402085 + 2 C -0.0577043558 0.5232691275 -0.2263931014 + 3 N -1.2667644905 -0.1038307631 0.3015470863 + 4 H 1.5297900166 -0.3511281345 0.9676261184 + 5 H 2.0453995195 0.1547120807 -0.6342795367 + 6 H 1.0760920296 -1.3075404354 -0.4517567375 + 7 H -0.2336121076 0.7307357815 -1.2835422457 + 8 H 0.0577983544 1.4929702941 0.2579096854 + 9 H -1.4128033712 -1.0019150606 -0.1442102306 + 10 H -1.1559077809 -0.2946026729 1.2907969109 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152456221 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -70.000 -60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054066 0.071998 0.075839 0.081308 + 0.082988 0.114389 0.135984 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220090 0.298325 0.346305 0.346998 + 0.347068 0.348068 0.348124 0.368701 0.453820 0.454402 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01500522 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01501389 + Step Taken. Stepsize is 0.171953 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.287024 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2296375653 -0.2748478979 -0.0842052673 + 2 C -0.0637690112 0.5151624379 -0.2588649241 + 3 N -1.2554080028 -0.1014926807 0.3185933361 + 4 H 1.4585668686 -0.4187739620 0.9726540489 + 5 H 2.0773807549 0.1707424324 -0.6067015480 + 6 H 1.0818429071 -1.2800637079 -0.4789400421 + 7 H -0.2168069881 0.7391605767 -1.3161943717 + 8 H 0.0200170877 1.4771656709 0.2468545741 + 9 H -1.4119781254 -1.0101990816 -0.1013022877 + 10 H -1.1154862029 -0.2684562552 1.3084642225 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0282695908 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525622 + N ( 3) 2.523440 1.460728 + H ( 4) 1.090906 2.169420 2.809648 + H ( 5) 1.090973 2.196392 3.469548 1.795780 + H ( 6) 1.090008 2.140957 2.736390 1.729412 1.764159 + H ( 7) 2.153651 1.091577 2.111379 3.063742 2.467747 2.542588 + H ( 8) 2.154608 1.090056 2.030768 2.488131 2.582256 3.042460 + H ( 9) 2.742110 2.041867 1.013200 3.121409 3.718289 2.536647 + H ( 10) 2.727485 2.043695 1.013558 2.600214 3.749021 3.007727 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744666 + H ( 9) 2.442265 2.891160 + H ( 10) 2.951567 2.337430 1.620349 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818552213 3.48E-02 + 2 -134.9345814720 1.34E-02 + 3 -135.0994662212 4.00E-03 + 4 -135.1216090311 2.88E-03 + 5 -135.1513155937 2.92E-04 + 6 -135.1516255491 5.85E-05 + 7 -135.1516404092 8.42E-06 + 8 -135.1516407472 3.07E-06 + 9 -135.1516407840 8.85E-07 + 10 -135.1516407880 1.13E-07 + 11 -135.1516407881 2.91E-08 + 12 -135.1516407880 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.20 s + SCF energy in the final basis set = -135.1516407880 + Total energy in the final basis set = -135.1516407880 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.476 -0.474 -0.424 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.161 0.180 0.212 + 0.259 0.293 0.301 0.358 0.362 0.371 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.552 0.586 + 0.599 0.618 0.636 0.676 0.762 0.792 0.812 0.858 + 0.866 0.946 0.971 1.010 1.022 1.057 1.094 1.103 + 1.126 1.173 1.183 1.204 1.206 1.221 1.248 1.306 + 1.322 1.329 1.343 1.360 1.421 1.427 1.466 1.488 + 1.557 1.572 1.609 1.623 1.688 1.749 1.868 1.883 + 2.252 2.268 2.303 2.337 2.417 2.433 2.484 2.549 + 2.612 2.662 2.668 2.679 2.794 2.806 2.835 2.842 + 2.888 2.924 2.941 2.979 2.993 2.996 3.069 3.078 + 3.108 3.127 3.146 3.219 3.221 3.248 3.271 3.305 + 3.315 3.327 3.363 3.401 3.437 3.444 3.469 3.484 + 3.503 3.522 3.555 3.619 3.647 3.651 3.678 3.729 + 3.750 3.785 3.810 3.829 3.848 3.872 3.899 3.919 + 3.941 3.962 3.992 4.031 4.041 4.086 4.118 4.140 + 4.150 4.193 4.201 4.254 4.268 4.316 4.323 4.349 + 4.373 4.465 4.482 4.684 4.698 4.740 4.756 4.814 + 4.837 4.873 4.892 4.917 4.969 5.038 5.100 5.149 + 5.174 5.242 5.275 5.284 5.329 5.357 5.378 5.460 + 5.524 5.558 5.661 5.725 5.788 5.796 5.826 5.880 + 6.032 6.066 6.152 6.720 12.131 12.790 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.476 -0.474 -0.424 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.161 0.180 0.212 + 0.259 0.293 0.301 0.358 0.362 0.371 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.552 0.586 + 0.599 0.618 0.636 0.676 0.762 0.792 0.812 0.858 + 0.866 0.946 0.971 1.010 1.022 1.057 1.094 1.103 + 1.126 1.173 1.183 1.204 1.206 1.221 1.248 1.306 + 1.322 1.329 1.343 1.360 1.421 1.427 1.466 1.488 + 1.557 1.572 1.609 1.623 1.688 1.749 1.868 1.883 + 2.252 2.268 2.303 2.337 2.417 2.433 2.484 2.549 + 2.612 2.662 2.668 2.679 2.794 2.806 2.835 2.842 + 2.888 2.924 2.941 2.979 2.993 2.996 3.069 3.078 + 3.108 3.127 3.146 3.219 3.221 3.248 3.271 3.305 + 3.315 3.327 3.363 3.401 3.437 3.444 3.469 3.484 + 3.503 3.522 3.555 3.619 3.647 3.651 3.678 3.729 + 3.750 3.785 3.810 3.829 3.848 3.872 3.899 3.919 + 3.941 3.962 3.992 4.031 4.041 4.086 4.118 4.140 + 4.150 4.193 4.201 4.254 4.268 4.316 4.323 4.349 + 4.373 4.465 4.482 4.684 4.698 4.740 4.756 4.814 + 4.837 4.873 4.892 4.917 4.969 5.038 5.100 5.149 + 5.174 5.242 5.275 5.284 5.329 5.357 5.378 5.460 + 5.524 5.558 5.661 5.725 5.788 5.796 5.826 5.880 + 6.032 6.066 6.152 6.720 12.131 12.790 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322861 0.000000 + 2 C -0.128792 0.000000 + 3 N -0.419703 0.000000 + 4 H 0.103416 0.000000 + 5 H 0.100890 0.000000 + 6 H 0.096533 0.000000 + 7 H 0.116589 0.000000 + 8 H 0.112808 0.000000 + 9 H 0.168327 0.000000 + 10 H 0.172793 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9907 Y -0.7785 Z 0.2026 + Tot 1.2761 + Quadrupole Moments (Debye-Ang) + XX -24.3802 XY 2.1418 YY -20.2194 + XZ -0.2048 YZ -0.0995 ZZ -19.1575 + Octopole Moments (Debye-Ang^2) + XXX 4.0227 XXY -3.1253 XYY -2.4447 + YYY -1.7452 XXZ -0.7963 XYZ -0.0360 + YYZ -0.1848 XZZ -2.4431 YZZ -0.4281 + ZZZ 2.7001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.0679 XXXY 12.4691 XXYY -37.8993 + XYYY 7.0782 YYYY -56.8056 XXXZ 10.6349 + XXYZ 0.2017 XYYZ 3.7840 YYYZ 5.7612 + XXZZ -35.2130 XYZZ 2.3951 YYZZ -17.7630 + XZZZ 9.0121 YZZZ 2.3736 ZZZZ -43.6397 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051965 -0.0031964 0.0006817 -0.0024882 0.0004680 -0.0012182 + 2 0.0079922 -0.0073537 0.0038676 -0.0045132 -0.0009642 0.0008519 + 3 0.0008460 -0.0094623 0.0063185 -0.0001185 -0.0029668 0.0035067 + 7 8 9 10 + 1 0.0040390 -0.0035201 0.0008336 -0.0007958 + 2 0.0026136 -0.0024593 0.0006477 -0.0006826 + 3 -0.0010488 0.0028484 -0.0003870 0.0004636 + Max gradient component = 9.462E-03 + RMS gradient = 3.675E-03 + Gradient time: CPU 5.86 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2296375653 -0.2748478979 -0.0842052673 + 2 C -0.0637690112 0.5151624379 -0.2588649241 + 3 N -1.2554080028 -0.1014926807 0.3185933361 + 4 H 1.4585668686 -0.4187739620 0.9726540489 + 5 H 2.0773807549 0.1707424324 -0.6067015480 + 6 H 1.0818429071 -1.2800637079 -0.4789400421 + 7 H -0.2168069881 0.7391605767 -1.3161943717 + 8 H 0.0200170877 1.4771656709 0.2468545741 + 9 H -1.4119781254 -1.0101990816 -0.1013022877 + 10 H -1.1154862029 -0.2684562552 1.3084642225 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151640788 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.148 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951889 0.045009 0.062837 0.072000 0.075918 0.081308 + 0.082988 0.114422 0.144498 0.160000 0.164456 0.221402 + 0.298326 0.346411 0.347068 0.347261 0.348082 0.350413 + 0.368737 0.453884 0.454534 1.053400 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007118 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071056 + Step Taken. Stepsize is 0.087429 + + Maximum Tolerance Cnvgd? + Gradient 0.009650 0.000300 NO + Displacement 0.063469 0.001200 NO + Energy change 0.000815 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075748 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2270859587 -0.2769866249 -0.0822479980 + 2 C -0.0634419904 0.5173505528 -0.2577891088 + 3 N -1.2542124041 -0.1028309908 0.3167506419 + 4 H 1.4496095332 -0.4259394063 0.9753575643 + 5 H 2.0766526051 0.1775994614 -0.5903572833 + 6 H 1.0894283125 -1.2800030891 -0.4921130653 + 7 H -0.2343825510 0.7326093235 -1.3129860530 + 8 H 0.0356932506 1.4854451678 0.2362351060 + 9 H -1.4147928736 -1.0135768211 -0.0984585566 + 10 H -1.1076429879 -0.2652700405 1.3059664933 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0454216152 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525532 + N ( 3) 2.519201 1.460361 + H ( 4) 1.090978 2.167896 2.801574 + H ( 5) 1.089306 2.192268 3.463546 1.791342 + H ( 6) 1.092237 2.148138 2.744567 1.735692 1.763198 + H ( 7) 2.160993 1.090412 2.096200 3.068319 2.484172 2.544979 + H ( 8) 2.151049 1.091373 2.047672 2.489749 2.561099 3.047713 + H ( 9) 2.742691 2.048237 1.013727 3.114996 3.721701 2.548935 + H ( 10) 2.716291 2.036709 1.013122 2.583536 3.732548 3.014945 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743499 + H ( 9) 2.432614 2.908787 + H ( 10) 2.935517 2.348733 1.620714 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817421950 3.48E-02 + 2 -134.9352701691 1.34E-02 + 3 -135.1000433210 3.99E-03 + 4 -135.1221072764 2.88E-03 + 5 -135.1518192494 2.90E-04 + 6 -135.1521253827 5.86E-05 + 7 -135.1521402572 8.37E-06 + 8 -135.1521405924 3.03E-06 + 9 -135.1521406281 8.85E-07 + 10 -135.1521406321 1.11E-07 + 11 -135.1521406322 2.81E-08 + 12 -135.1521406322 6.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 27.24 s + SCF energy in the final basis set = -135.1521406322 + Total energy in the final basis set = -135.1521406322 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.424 -0.397 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.161 0.180 0.213 + 0.259 0.292 0.301 0.359 0.363 0.369 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.553 0.586 + 0.598 0.620 0.636 0.677 0.761 0.791 0.812 0.857 + 0.865 0.947 0.971 1.009 1.023 1.058 1.094 1.103 + 1.126 1.176 1.181 1.203 1.208 1.221 1.249 1.306 + 1.322 1.329 1.343 1.359 1.421 1.426 1.465 1.490 + 1.557 1.573 1.609 1.623 1.688 1.750 1.870 1.881 + 2.252 2.270 2.301 2.336 2.418 2.433 2.484 2.547 + 2.610 2.666 2.669 2.677 2.793 2.805 2.835 2.842 + 2.887 2.922 2.940 2.982 2.993 2.995 3.074 3.077 + 3.108 3.123 3.147 3.220 3.221 3.244 3.271 3.308 + 3.314 3.332 3.360 3.401 3.436 3.443 3.471 3.487 + 3.501 3.524 3.553 3.622 3.647 3.650 3.678 3.731 + 3.753 3.783 3.813 3.825 3.847 3.875 3.899 3.919 + 3.941 3.961 3.991 4.029 4.042 4.085 4.120 4.136 + 4.150 4.194 4.197 4.254 4.271 4.314 4.323 4.353 + 4.371 4.468 4.482 4.689 4.697 4.744 4.756 4.815 + 4.833 4.872 4.890 4.919 4.968 5.033 5.098 5.149 + 5.177 5.244 5.275 5.286 5.323 5.356 5.379 5.455 + 5.523 5.558 5.661 5.736 5.781 5.797 5.823 5.880 + 6.034 6.065 6.149 6.720 12.136 12.800 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.424 -0.397 -0.305 + -- Virtual -- + 0.065 0.106 0.110 0.120 0.150 0.161 0.180 0.213 + 0.259 0.292 0.301 0.359 0.363 0.369 0.419 0.447 + 0.468 0.484 0.502 0.515 0.526 0.533 0.553 0.586 + 0.598 0.620 0.636 0.677 0.761 0.791 0.812 0.857 + 0.865 0.947 0.971 1.009 1.023 1.058 1.094 1.103 + 1.126 1.176 1.181 1.203 1.208 1.221 1.249 1.306 + 1.322 1.329 1.343 1.359 1.421 1.426 1.465 1.490 + 1.557 1.573 1.609 1.623 1.688 1.750 1.870 1.881 + 2.252 2.270 2.301 2.336 2.418 2.433 2.484 2.547 + 2.610 2.666 2.669 2.677 2.793 2.805 2.835 2.842 + 2.887 2.922 2.940 2.982 2.993 2.995 3.074 3.077 + 3.108 3.123 3.147 3.220 3.221 3.244 3.271 3.308 + 3.314 3.332 3.360 3.401 3.436 3.443 3.471 3.487 + 3.501 3.524 3.553 3.622 3.647 3.650 3.678 3.731 + 3.753 3.783 3.813 3.825 3.847 3.875 3.899 3.919 + 3.941 3.961 3.991 4.029 4.042 4.085 4.120 4.136 + 4.150 4.194 4.197 4.254 4.271 4.314 4.323 4.353 + 4.371 4.468 4.482 4.689 4.697 4.744 4.756 4.815 + 4.833 4.872 4.890 4.919 4.968 5.033 5.098 5.149 + 5.177 5.244 5.275 5.286 5.323 5.356 5.379 5.455 + 5.523 5.558 5.661 5.736 5.781 5.797 5.823 5.880 + 6.034 6.065 6.149 6.720 12.136 12.800 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322463 0.000000 + 2 C -0.129686 0.000000 + 3 N -0.419610 0.000000 + 4 H 0.103090 0.000000 + 5 H 0.101087 0.000000 + 6 H 0.096365 0.000000 + 7 H 0.116990 0.000000 + 8 H 0.113129 0.000000 + 9 H 0.169567 0.000000 + 10 H 0.171531 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9957 Y -0.7730 Z 0.1994 + Tot 1.2762 + Quadrupole Moments (Debye-Ang) + XX -24.3761 XY 2.1597 YY -20.1814 + XZ -0.1489 YZ -0.0814 ZZ -19.1972 + Octopole Moments (Debye-Ang^2) + XXX 4.0185 XXY -3.1331 XYY -2.4222 + YYY -1.6983 XXZ -0.8352 XYZ -0.0088 + YYZ -0.2112 XZZ -2.4349 YZZ -0.4494 + ZZZ 2.6710 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6940 XXXY 12.5171 XXYY -37.7717 + XYYY 7.1471 YYYY -56.8958 XXXZ 10.6158 + XXYZ 0.2322 XYYZ 3.7236 YYYZ 5.7804 + XXZZ -35.2461 XYZZ 2.3242 YYZZ -17.7995 + XZZZ 8.9818 YZZZ 2.4313 ZZZZ -43.6043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051381 -0.0024680 0.0006846 -0.0021375 -0.0005941 -0.0009057 + 2 0.0084372 -0.0052044 0.0019126 -0.0040220 -0.0013239 -0.0005908 + 3 0.0020358 -0.0073082 0.0032433 -0.0000936 -0.0022546 0.0023679 + 7 8 9 10 + 1 0.0018575 -0.0014718 -0.0002547 0.0001517 + 2 0.0021089 -0.0010272 -0.0002377 -0.0000526 + 3 0.0000661 0.0021196 -0.0000173 -0.0001590 + Max gradient component = 8.437E-03 + RMS gradient = 2.907E-03 + Gradient time: CPU 6.10 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2270859587 -0.2769866249 -0.0822479980 + 2 C -0.0634419904 0.5173505528 -0.2577891088 + 3 N -1.2542124041 -0.1028309908 0.3167506419 + 4 H 1.4496095332 -0.4259394063 0.9753575643 + 5 H 2.0766526051 0.1775994614 -0.5903572833 + 6 H 1.0894283125 -1.2800030891 -0.4921130653 + 7 H -0.2343825510 0.7326093235 -1.3129860530 + 8 H 0.0356932506 1.4854451678 0.2362351060 + 9 H -1.4147928736 -1.0135768211 -0.0984585566 + 10 H -1.1076429879 -0.2652700405 1.3059664933 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152140632 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022372 0.045021 0.072002 0.075923 0.081308 0.083126 + 0.114469 0.141588 0.159465 0.160000 0.192850 0.232716 + 0.298422 0.346448 0.347068 0.347390 0.348080 0.365209 + 0.369880 0.453988 0.458412 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00086385 + Step Taken. Stepsize is 0.191746 + + Maximum Tolerance Cnvgd? + Gradient 0.003346 0.000300 NO + Displacement 0.141329 0.001200 NO + Energy change -0.000500 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.150979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2222241339 -0.2861470822 -0.0838431620 + 2 C -0.0621481516 0.5181597985 -0.2516195233 + 3 N -1.2551534265 -0.0996651164 0.3202667127 + 4 H 1.4370087281 -0.4398354452 0.9746934356 + 5 H 2.0764932149 0.1955637497 -0.5567901646 + 6 H 1.1082125025 -1.2778105233 -0.5301785369 + 7 H -0.2573902638 0.7087135342 -1.3069037141 + 8 H 0.0597326914 1.4978826531 0.2148177165 + 9 H -1.4088529877 -1.0124915145 -0.0918119150 + 10 H -1.1161295879 -0.2559725212 1.3117268917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0547197033 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524687 + N ( 3) 2.517038 1.460145 + H ( 4) 1.090987 2.160803 2.791367 + H ( 5) 1.088807 2.184258 3.457782 1.777108 + H ( 6) 1.093440 2.161677 2.774308 1.753553 1.763266 + H ( 7) 2.162148 1.089979 2.072846 3.065263 2.504597 2.532677 + H ( 8) 2.150197 1.091914 2.071763 2.495807 2.521653 3.059216 + H ( 9) 2.729507 2.045005 1.013254 3.092620 3.717962 2.568692 + H ( 10) 2.723311 2.038188 1.013288 2.581843 3.726672 3.063408 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743270 + H ( 9) 2.401013 2.924507 + H ( 10) 2.919808 2.379468 1.621089 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0827104056 3.48E-02 + 2 -134.9360366246 1.34E-02 + 3 -135.1006657357 3.99E-03 + 4 -135.1226453998 2.88E-03 + 5 -135.1523574585 2.88E-04 + 6 -135.1526598183 5.86E-05 + 7 -135.1526746893 8.36E-06 + 8 -135.1526750220 3.01E-06 + 9 -135.1526750572 8.81E-07 + 10 -135.1526750611 1.08E-07 + 11 -135.1526750612 2.65E-08 + 12 -135.1526750612 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.49 s + SCF energy in the final basis set = -135.1526750612 + Total energy in the final basis set = -135.1526750612 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.259 0.291 0.302 0.360 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.526 0.534 0.553 0.586 + 0.597 0.623 0.637 0.677 0.760 0.789 0.811 0.856 + 0.864 0.950 0.970 1.008 1.025 1.058 1.094 1.103 + 1.126 1.180 1.180 1.202 1.209 1.219 1.250 1.307 + 1.321 1.331 1.344 1.359 1.422 1.424 1.463 1.492 + 1.563 1.571 1.608 1.621 1.689 1.752 1.872 1.876 + 2.250 2.278 2.296 2.333 2.418 2.435 2.483 2.546 + 2.609 2.665 2.672 2.677 2.792 2.808 2.833 2.844 + 2.890 2.918 2.938 2.987 2.991 2.993 3.075 3.088 + 3.106 3.115 3.148 3.220 3.227 3.237 3.270 3.308 + 3.314 3.334 3.359 3.400 3.438 3.439 3.473 3.492 + 3.499 3.530 3.551 3.630 3.643 3.647 3.681 3.735 + 3.763 3.780 3.816 3.820 3.845 3.887 3.895 3.921 + 3.936 3.958 3.991 4.024 4.043 4.081 4.122 4.131 + 4.150 4.191 4.197 4.255 4.274 4.310 4.324 4.356 + 4.368 4.470 4.482 4.695 4.701 4.753 4.757 4.814 + 4.828 4.874 4.880 4.925 4.967 5.030 5.098 5.139 + 5.182 5.253 5.270 5.296 5.315 5.354 5.377 5.451 + 5.523 5.557 5.662 5.746 5.776 5.803 5.813 5.880 + 6.037 6.064 6.146 6.719 12.147 12.818 13.415 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.259 0.291 0.302 0.360 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.526 0.534 0.553 0.586 + 0.597 0.623 0.637 0.677 0.760 0.789 0.811 0.856 + 0.864 0.950 0.970 1.008 1.025 1.058 1.094 1.103 + 1.126 1.180 1.180 1.202 1.209 1.219 1.250 1.307 + 1.321 1.331 1.344 1.359 1.422 1.424 1.463 1.492 + 1.563 1.571 1.608 1.621 1.689 1.752 1.872 1.876 + 2.250 2.278 2.296 2.333 2.418 2.435 2.483 2.546 + 2.609 2.665 2.672 2.677 2.792 2.808 2.833 2.844 + 2.890 2.918 2.938 2.987 2.991 2.993 3.075 3.088 + 3.106 3.115 3.148 3.220 3.227 3.237 3.270 3.308 + 3.314 3.334 3.359 3.400 3.438 3.439 3.473 3.492 + 3.499 3.530 3.551 3.630 3.643 3.647 3.681 3.735 + 3.763 3.780 3.816 3.820 3.845 3.887 3.895 3.921 + 3.936 3.958 3.991 4.024 4.043 4.081 4.122 4.131 + 4.150 4.191 4.197 4.255 4.274 4.310 4.324 4.356 + 4.368 4.470 4.482 4.695 4.701 4.753 4.757 4.814 + 4.828 4.874 4.880 4.925 4.967 5.030 5.098 5.139 + 5.182 5.253 5.270 5.296 5.315 5.354 5.377 5.451 + 5.523 5.557 5.662 5.746 5.776 5.803 5.813 5.880 + 6.037 6.064 6.146 6.719 12.147 12.818 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320922 0.000000 + 2 C -0.131668 0.000000 + 3 N -0.419370 0.000000 + 4 H 0.101739 0.000000 + 5 H 0.100528 0.000000 + 6 H 0.097492 0.000000 + 7 H 0.117059 0.000000 + 8 H 0.114312 0.000000 + 9 H 0.170372 0.000000 + 10 H 0.170459 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0038 Y -0.7643 Z 0.2061 + Tot 1.2784 + Quadrupole Moments (Debye-Ang) + XX -24.3747 XY 2.1812 YY -20.1368 + XZ -0.1254 YZ -0.0108 ZZ -19.2389 + Octopole Moments (Debye-Ang^2) + XXX 4.1016 XXY -3.0757 XYY -2.3123 + YYY -1.5649 XXZ -0.7718 XYZ 0.0672 + YYZ -0.2955 XZZ -2.5010 YZZ -0.5045 + ZZZ 2.6274 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6424 XXXY 12.7707 XXYY -37.6809 + XYYY 7.3818 YYYY -56.8310 XXXZ 10.8449 + XXYZ 0.2548 XYYZ 3.6803 YYYZ 5.7279 + XXZZ -35.2744 XYZZ 2.2981 YYZZ -17.8685 + XZZZ 9.1131 YZZZ 2.4509 ZZZZ -43.6301 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0028701 -0.0009103 0.0002420 -0.0013219 -0.0009902 -0.0001291 + 2 0.0053072 -0.0019669 -0.0003840 -0.0015908 -0.0012035 -0.0015215 + 3 0.0018251 -0.0023281 -0.0003476 -0.0000475 -0.0008733 0.0002939 + 7 8 9 10 + 1 -0.0004849 0.0006267 -0.0002794 0.0003770 + 2 0.0007475 0.0004852 -0.0001162 0.0002429 + 3 0.0009399 0.0005782 0.0001305 -0.0001712 + Max gradient component = 5.307E-03 + RMS gradient = 1.450E-03 + Gradient time: CPU 6.03 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2222241339 -0.2861470822 -0.0838431620 + 2 C -0.0621481516 0.5181597985 -0.2516195233 + 3 N -1.2551534265 -0.0996651164 0.3202667127 + 4 H 1.4370087281 -0.4398354452 0.9746934356 + 5 H 2.0764932149 0.1955637497 -0.5567901646 + 6 H 1.1082125025 -1.2778105233 -0.5301785369 + 7 H -0.2573902638 0.7087135342 -1.3069037141 + 8 H 0.0597326914 1.4978826531 0.2148177165 + 9 H -1.4088529877 -1.0124915145 -0.0918119150 + 10 H -1.1161295879 -0.2559725212 1.3117268917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152675061 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015904 0.045020 0.072002 0.075862 0.081309 0.083095 + 0.114486 0.147235 0.159977 0.160000 0.161458 0.194992 + 0.236124 0.298451 0.346454 0.347092 0.347408 0.348090 + 0.367736 0.378104 0.454015 0.458461 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00015804 + Step Taken. Stepsize is 0.086260 + + Maximum Tolerance Cnvgd? + Gradient 0.001568 0.000300 NO + Displacement 0.060278 0.001200 NO + Energy change -0.000534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.072736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2205053232 -0.2918382385 -0.0857639960 + 2 C -0.0615107033 0.5170025378 -0.2489142403 + 3 N -1.2571096684 -0.0964004261 0.3234804588 + 4 H 1.4372714609 -0.4488385293 0.9721233010 + 5 H 2.0762899943 0.2068953938 -0.5407935706 + 6 H 1.1167550004 -1.2744419167 -0.5502120502 + 7 H -0.2586647908 0.6955535593 -1.3069145489 + 8 H 0.0637074730 1.5003441977 0.2065720489 + 9 H -1.4084962723 -1.0109389734 -0.0857246835 + 10 H -1.1247509640 -0.2489400718 1.3165050214 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0319105232 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524600 + N ( 3) 2.518780 1.460601 + H ( 4) 1.091221 2.161048 2.793679 + H ( 5) 1.090025 2.179805 3.456951 1.768403 + H ( 6) 1.091781 2.165263 2.790404 1.761209 1.764981 + H ( 7) 2.157335 1.090924 2.069365 3.062654 2.505542 2.518980 + H ( 8) 2.153035 1.090921 2.075529 2.504408 2.506403 3.062853 + H ( 9) 2.725574 2.043430 1.013286 3.087619 3.719401 2.581100 + H ( 10) 2.732842 2.041491 1.013353 2.592782 3.728808 3.092028 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744206 + H ( 9) 2.392809 2.925639 + H ( 10) 2.919675 2.388384 1.620926 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821607370 3.48E-02 + 2 -134.9361437572 1.34E-02 + 3 -135.1007776931 3.99E-03 + 4 -135.1227362297 2.88E-03 + 5 -135.1524570218 2.89E-04 + 6 -135.1527600071 5.86E-05 + 7 -135.1527748716 8.37E-06 + 8 -135.1527752047 3.02E-06 + 9 -135.1527752400 8.81E-07 + 10 -135.1527752439 1.08E-07 + 11 -135.1527752440 2.65E-08 + 12 -135.1527752441 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.02 s + SCF energy in the final basis set = -135.1527752441 + Total energy in the final basis set = -135.1527752441 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.423 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.597 0.623 0.638 0.677 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.181 1.202 1.208 1.218 1.250 1.308 + 1.320 1.332 1.344 1.359 1.422 1.424 1.462 1.493 + 1.567 1.569 1.607 1.620 1.689 1.752 1.871 1.874 + 2.248 2.283 2.295 2.331 2.417 2.436 2.483 2.546 + 2.607 2.664 2.673 2.675 2.791 2.810 2.833 2.844 + 2.892 2.915 2.938 2.989 2.991 2.994 3.075 3.091 + 3.104 3.113 3.148 3.219 3.227 3.235 3.271 3.307 + 3.314 3.334 3.358 3.400 3.438 3.440 3.474 3.492 + 3.501 3.530 3.552 3.631 3.641 3.648 3.683 3.736 + 3.768 3.778 3.818 3.819 3.845 3.891 3.894 3.924 + 3.930 3.957 3.991 4.022 4.043 4.079 4.123 4.130 + 4.149 4.189 4.199 4.255 4.273 4.308 4.324 4.356 + 4.367 4.469 4.482 4.695 4.703 4.756 4.759 4.813 + 4.827 4.874 4.877 4.928 4.966 5.030 5.098 5.132 + 5.185 5.257 5.265 5.302 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.746 5.776 5.805 5.809 5.880 + 6.037 6.064 6.145 6.718 12.147 12.821 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.423 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.597 0.623 0.638 0.677 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.181 1.202 1.208 1.218 1.250 1.308 + 1.320 1.332 1.344 1.359 1.422 1.424 1.462 1.493 + 1.567 1.569 1.607 1.620 1.689 1.752 1.871 1.874 + 2.248 2.283 2.295 2.331 2.417 2.436 2.483 2.546 + 2.607 2.664 2.673 2.675 2.791 2.810 2.833 2.844 + 2.892 2.915 2.938 2.989 2.991 2.994 3.075 3.091 + 3.104 3.113 3.148 3.219 3.227 3.235 3.271 3.307 + 3.314 3.334 3.358 3.400 3.438 3.440 3.474 3.492 + 3.501 3.530 3.552 3.631 3.641 3.648 3.683 3.736 + 3.768 3.778 3.818 3.819 3.845 3.891 3.894 3.924 + 3.930 3.957 3.991 4.022 4.043 4.079 4.123 4.130 + 4.149 4.189 4.199 4.255 4.273 4.308 4.324 4.356 + 4.367 4.469 4.482 4.695 4.703 4.756 4.759 4.813 + 4.827 4.874 4.877 4.928 4.966 5.030 5.098 5.132 + 5.185 5.257 5.265 5.302 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.746 5.776 5.805 5.809 5.880 + 6.037 6.064 6.145 6.718 12.147 12.821 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320328 0.000000 + 2 C -0.132264 0.000000 + 3 N -0.419548 0.000000 + 4 H 0.100979 0.000000 + 5 H 0.099641 0.000000 + 6 H 0.098956 0.000000 + 7 H 0.116671 0.000000 + 8 H 0.115210 0.000000 + 9 H 0.170207 0.000000 + 10 H 0.170475 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0046 Y -0.7620 Z 0.2137 + Tot 1.2789 + Quadrupole Moments (Debye-Ang) + XX -24.3721 XY 2.1923 YY -20.1239 + XZ -0.1355 YZ 0.0247 ZZ -19.2462 + Octopole Moments (Debye-Ang^2) + XXX 4.1356 XXY -3.0560 XYY -2.2570 + YYY -1.4943 XXZ -0.6813 XYZ 0.0956 + YYZ -0.3299 XZZ -2.5354 YZZ -0.5211 + ZZZ 2.6116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.9576 XXXY 12.9937 XXYY -37.6817 + XYYY 7.5206 YYYY -56.6961 XXXZ 11.0815 + XXYZ 0.2486 XYYZ 3.6802 YYYZ 5.6919 + XXZZ -35.3335 XYZZ 2.3106 YYZZ -17.8876 + XZZZ 9.2272 YZZZ 2.4494 ZZZZ -43.6900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008752 -0.0000869 0.0000881 -0.0005085 -0.0003864 0.0000631 + 2 0.0017692 -0.0002434 -0.0004547 -0.0003532 -0.0004693 -0.0007213 + 3 0.0007111 -0.0002304 -0.0005361 0.0000251 -0.0002481 -0.0000558 + 7 8 9 10 + 1 -0.0005607 0.0005461 -0.0001230 0.0000931 + 2 0.0001665 0.0003535 -0.0001580 0.0001105 + 3 0.0004178 -0.0000357 0.0000530 -0.0001009 + Max gradient component = 1.769E-03 + RMS gradient = 4.960E-04 + Gradient time: CPU 6.00 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2205053232 -0.2918382385 -0.0857639960 + 2 C -0.0615107033 0.5170025378 -0.2489142403 + 3 N -1.2571096684 -0.0964004261 0.3234804588 + 4 H 1.4372714609 -0.4488385293 0.9721233010 + 5 H 2.0762899943 0.2068953938 -0.5407935706 + 6 H 1.1167550004 -1.2744419167 -0.5502120502 + 7 H -0.2586647908 0.6955535593 -1.3069145489 + 8 H 0.0637074730 1.5003441977 0.2065720489 + 9 H -1.4084962723 -1.0109389734 -0.0857246835 + 10 H -1.1247509640 -0.2489400718 1.3165050214 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152775244 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014618 0.045000 0.072005 0.074389 0.081304 0.083106 + 0.114395 0.139599 0.158891 0.159990 0.160000 0.160199 + 0.189234 0.227043 0.298447 0.346477 0.346951 0.347376 + 0.348062 0.355243 0.369051 0.453998 0.457601 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002946 + Step Taken. Stepsize is 0.028075 + + Maximum Tolerance Cnvgd? + Gradient 0.000976 0.000300 NO + Displacement 0.016409 0.001200 NO + Energy change -0.000100 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030439 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2202386794 -0.2941996804 -0.0865966826 + 2 C -0.0614967603 0.5155491454 -0.2481260533 + 3 N -1.2587009558 -0.0944747226 0.3248138151 + 4 H 1.4404065656 -0.4527101910 0.9704963941 + 5 H 2.0757153395 0.2119934366 -0.5355664516 + 6 H 1.1197990373 -1.2726915251 -0.5575901785 + 7 H -0.2550840451 0.6902375831 -1.3079272587 + 8 H 0.0617362720 1.4994459673 0.2051473765 + 9 H -1.4101308266 -1.0096528602 -0.0827617567 + 10 H -1.1284864529 -0.2450996203 1.3184685361 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0179514614 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524674 + N ( 3) 2.520772 1.460715 + H ( 4) 1.091350 2.162933 2.798289 + H ( 5) 1.090709 2.177715 3.457240 1.764560 + H ( 6) 1.090582 2.165417 2.797158 1.763578 1.765942 + H ( 7) 2.153449 1.091408 2.070957 3.061410 2.501576 2.511255 + H ( 8) 2.155089 1.090273 2.073272 2.509463 2.502459 3.063660 + H ( 9) 2.725937 2.042645 1.013213 3.089515 3.721367 2.587508 + H ( 10) 2.737358 2.042369 1.013407 2.600653 3.730052 3.103277 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744875 + H ( 9) 2.392654 2.923159 + H ( 10) 2.921582 2.387374 1.620898 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821417627 3.48E-02 + 2 -134.9361711669 1.34E-02 + 3 -135.1008105150 3.99E-03 + 4 -135.1227620859 2.88E-03 + 5 -135.1524728597 2.89E-04 + 6 -135.1527765835 5.85E-05 + 7 -135.1527914304 8.37E-06 + 8 -135.1527917636 3.02E-06 + 9 -135.1527917991 8.80E-07 + 10 -135.1527918030 1.08E-07 + 11 -135.1527918031 2.65E-08 + 12 -135.1527918031 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.45 s + SCF energy in the final basis set = -135.1527918031 + Total energy in the final basis set = -135.1527918031 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.284 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.674 2.791 2.811 2.833 2.845 + 2.892 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.235 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.891 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.129 + 4.148 4.189 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.873 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.146 6.718 12.147 12.824 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.284 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.674 2.791 2.811 2.833 2.845 + 2.892 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.235 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.891 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.129 + 4.148 4.189 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.873 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.146 6.718 12.147 12.824 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320223 0.000000 + 2 C -0.132446 0.000000 + 3 N -0.419570 0.000000 + 4 H 0.100699 0.000000 + 5 H 0.099267 0.000000 + 6 H 0.099684 0.000000 + 7 H 0.116470 0.000000 + 8 H 0.115532 0.000000 + 9 H 0.169951 0.000000 + 10 H 0.170636 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0043 Y -0.7625 Z 0.2174 + Tot 1.2796 + Quadrupole Moments (Debye-Ang) + XX -24.3695 XY 2.1967 YY -20.1255 + XZ -0.1438 YZ 0.0385 ZZ -19.2440 + Octopole Moments (Debye-Ang^2) + XXX 4.1547 XXY -3.0542 XYY -2.2356 + YYY -1.4666 XXZ -0.6335 XYZ 0.0995 + YYZ -0.3386 XZZ -2.5411 YZZ -0.5199 + ZZZ 2.6059 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.2185 XXXY 13.1242 XXYY -37.7005 + XYYY 7.5836 YYYY -56.5989 XXXZ 11.2078 + XXYZ 0.2390 XYYZ 3.6852 YYYZ 5.6702 + XXZZ -35.3791 XYZZ 2.3252 YYZZ -17.8832 + XZZZ 9.2790 YZZZ 2.4395 ZZZZ -43.7179 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000298 0.0000971 -0.0000100 -0.0000438 -0.0000369 0.0000509 + 2 0.0000732 0.0001453 -0.0001624 0.0000750 -0.0000621 -0.0000852 + 3 -0.0000025 0.0002134 -0.0002079 0.0000391 0.0000300 0.0000103 + 7 8 9 10 + 1 -0.0001658 0.0000876 0.0000130 -0.0000217 + 2 -0.0000308 0.0000510 -0.0000490 0.0000448 + 3 0.0000494 -0.0000978 0.0000022 -0.0000361 + Max gradient component = 2.134E-04 + RMS gradient = 8.836E-05 + Gradient time: CPU 6.04 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202386794 -0.2941996804 -0.0865966826 + 2 C -0.0614967603 0.5155491454 -0.2481260533 + 3 N -1.2587009558 -0.0944747226 0.3248138151 + 4 H 1.4404065656 -0.4527101910 0.9704963941 + 5 H 2.0757153395 0.2119934366 -0.5355664516 + 6 H 1.1197990373 -1.2726915251 -0.5575901785 + 7 H -0.2550840451 0.6902375831 -1.3079272587 + 8 H 0.0617362720 1.4994459673 0.2051473765 + 9 H -1.4101308266 -1.0096528602 -0.0827617567 + 10 H -1.1284864529 -0.2450996203 1.3184685361 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152791803 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015863 0.044839 0.071062 0.072011 0.081314 0.083167 + 0.113276 0.125419 0.157265 0.159999 0.160044 0.160209 + 0.188470 0.222032 0.298480 0.346460 0.346844 0.347468 + 0.347825 0.351380 0.368964 0.453982 0.457134 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000125 + Step Taken. Stepsize is 0.003622 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.001816 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0151428926 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524668 + N ( 3) 2.521211 1.460731 + H ( 4) 1.091356 2.163546 2.799587 + H ( 5) 1.090821 2.177311 3.457327 1.764315 + H ( 6) 1.090431 2.165114 2.797733 1.763652 1.766125 + H ( 7) 2.152646 1.091464 2.072009 3.061280 2.499812 2.510191 + H ( 8) 2.155262 1.090229 2.072315 2.510008 2.502347 3.063506 + H ( 9) 2.726745 2.042716 1.013202 3.091023 3.722066 2.588638 + H ( 10) 2.737654 2.042342 1.013431 2.601949 3.730095 3.103819 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745051 + H ( 9) 2.393718 2.922481 + H ( 10) 2.922357 2.386320 1.620863 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821095685 3.48E-02 + 2 -134.9361652910 1.34E-02 + 3 -135.1008109858 3.99E-03 + 4 -135.1227638792 2.88E-03 + 5 -135.1524733751 2.89E-04 + 6 -135.1527772821 5.85E-05 + 7 -135.1527921262 8.38E-06 + 8 -135.1527924595 3.02E-06 + 9 -135.1527924950 8.80E-07 + 10 -135.1527924989 1.08E-07 + 11 -135.1527924990 2.65E-08 + 12 -135.1527924990 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.55 s + SCF energy in the final basis set = -135.1527924990 + Total energy in the final basis set = -135.1527924990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320224 0.000000 + 2 C -0.132436 0.000000 + 3 N -0.419561 0.000000 + 4 H 0.100702 0.000000 + 5 H 0.099228 0.000000 + 6 H 0.099741 0.000000 + 7 H 0.116459 0.000000 + 8 H 0.115524 0.000000 + 9 H 0.169890 0.000000 + 10 H 0.170676 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0040 Y -0.7631 Z 0.2175 + Tot 1.2797 + Quadrupole Moments (Debye-Ang) + XX -24.3690 XY 2.1985 YY -20.1277 + XZ -0.1448 YZ 0.0384 ZZ -19.2423 + Octopole Moments (Debye-Ang^2) + XXX 4.1544 XXY -3.0570 XYY -2.2340 + YYY -1.4651 XXZ -0.6288 XYZ 0.0981 + YYZ -0.3381 XZZ -2.5380 YZZ -0.5179 + ZZZ 2.6042 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.2732 XXXY 13.1447 XXYY -37.7053 + XYYY 7.5877 YYYY -56.5831 XXXZ 11.2266 + XXYZ 0.2357 XYYZ 3.6865 YYYZ 5.6681 + XXZZ -35.3891 XYZZ 2.3287 YYZZ -17.8799 + XZZZ 9.2837 YZZZ 2.4360 ZZZZ -43.7218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000508 0.0000604 -0.0000213 0.0000216 0.0000068 0.0000222 + 2 -0.0000671 0.0000729 -0.0000680 0.0000835 0.0000069 0.0000037 + 3 -0.0000482 0.0000875 -0.0000846 0.0000332 0.0000373 0.0000404 + 7 8 9 10 + 1 -0.0000118 -0.0000173 0.0000215 -0.0000312 + 2 -0.0000253 -0.0000039 -0.0000283 0.0000256 + 3 -0.0000204 -0.0000388 0.0000051 -0.0000116 + Max gradient component = 8.752E-05 + RMS gradient = 4.340E-05 + Gradient time: CPU 5.84 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152792499 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015601 0.041879 0.067524 0.072132 0.081295 0.082795 + 0.111676 0.127965 0.156870 0.160001 0.160158 0.160491 + 0.189995 0.220695 0.298674 0.346313 0.347103 0.347318 + 0.347799 0.353636 0.370299 0.453996 0.457231 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001235 + + Maximum Tolerance Cnvgd? + Gradient 0.000022 0.000300 YES + Displacement 0.000776 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524668 + N ( 3) 2.521211 1.460731 + H ( 4) 1.091356 2.163546 2.799587 + H ( 5) 1.090821 2.177311 3.457327 1.764315 + H ( 6) 1.090431 2.165114 2.797733 1.763652 1.766125 + H ( 7) 2.152646 1.091464 2.072009 3.061280 2.499812 2.510191 + H ( 8) 2.155262 1.090229 2.072315 2.510008 2.502347 3.063506 + H ( 9) 2.726745 2.042716 1.013202 3.091023 3.722066 2.588638 + H ( 10) 2.737654 2.042342 1.013431 2.601949 3.730095 3.103819 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745051 + H ( 9) 2.393718 2.922481 + H ( 10) 2.922357 2.386320 1.620863 + + Final energy is -135.152792499031 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090229 +H 1 1.091464 2 106.233662 +N 1 1.460731 2 107.771556 3 115.176876 0 +H 4 1.013202 1 109.999675 2 -179.377461 0 +H 4 1.013431 1 109.953936 2 63.984758 0 +C 1 1.524668 2 109.906540 3 -118.523905 0 +H 7 1.090431 1 110.676539 2 178.612346 0 +H 7 1.090821 1 111.631389 2 58.117531 0 +H 7 1.091356 1 110.496384 2 -61.965706 0 +$end + +PES scan, value: -60.0000 energy: -135.1527924990 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524668 + N ( 3) 2.521211 1.460731 + H ( 4) 1.091356 2.163546 2.799587 + H ( 5) 1.090821 2.177311 3.457327 1.764315 + H ( 6) 1.090431 2.165114 2.797733 1.763652 1.766125 + H ( 7) 2.152646 1.091464 2.072009 3.061280 2.499812 2.510191 + H ( 8) 2.155262 1.090229 2.072315 2.510008 2.502347 3.063506 + H ( 9) 2.726745 2.042716 1.013202 3.091023 3.722066 2.588638 + H ( 10) 2.737654 2.042342 1.013431 2.601949 3.730095 3.103819 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745051 + H ( 9) 2.393718 2.922481 + H ( 10) 2.922357 2.386320 1.620863 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0821095684 3.48E-02 + 2 -134.9361652909 1.34E-02 + 3 -135.1008109857 3.99E-03 + 4 -135.1227638792 2.88E-03 + 5 -135.1524733750 2.89E-04 + 6 -135.1527772820 5.85E-05 + 7 -135.1527921261 8.38E-06 + 8 -135.1527924595 3.02E-06 + 9 -135.1527924949 8.80E-07 + 10 -135.1527924988 1.08E-07 + 11 -135.1527924989 2.65E-08 + 12 -135.1527924990 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.44 s + SCF energy in the final basis set = -135.1527924990 + Total energy in the final basis set = -135.1527924990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.855 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.422 1.425 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.752 1.870 1.875 + 2.247 2.285 2.294 2.330 2.417 2.437 2.483 2.547 + 2.607 2.664 2.673 2.673 2.791 2.811 2.833 2.845 + 2.893 2.914 2.938 2.988 2.991 2.995 3.075 3.092 + 3.104 3.113 3.148 3.219 3.227 3.234 3.272 3.307 + 3.314 3.334 3.357 3.399 3.437 3.441 3.474 3.492 + 3.501 3.530 3.554 3.632 3.640 3.649 3.684 3.735 + 3.770 3.778 3.819 3.820 3.845 3.892 3.894 3.924 + 3.928 3.957 3.991 4.021 4.044 4.078 4.123 4.130 + 4.148 4.188 4.200 4.255 4.272 4.308 4.324 4.356 + 4.367 4.468 4.482 4.695 4.704 4.756 4.761 4.812 + 4.827 4.872 4.878 4.930 4.966 5.031 5.099 5.130 + 5.186 5.258 5.264 5.305 5.313 5.354 5.376 5.451 + 5.523 5.557 5.661 5.747 5.776 5.803 5.810 5.880 + 6.037 6.064 6.145 6.718 12.147 12.824 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320224 0.000000 + 2 C -0.132436 0.000000 + 3 N -0.419561 0.000000 + 4 H 0.100702 0.000000 + 5 H 0.099228 0.000000 + 6 H 0.099741 0.000000 + 7 H 0.116459 0.000000 + 8 H 0.115524 0.000000 + 9 H 0.169890 0.000000 + 10 H 0.170676 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0040 Y -0.7631 Z 0.2175 + Tot 1.2797 + Quadrupole Moments (Debye-Ang) + XX -24.3690 XY 2.1985 YY -20.1277 + XZ -0.1448 YZ 0.0384 ZZ -19.2423 + Octopole Moments (Debye-Ang^2) + XXX 4.1544 XXY -3.0570 XYY -2.2340 + YYY -1.4651 XXZ -0.6288 XYZ 0.0981 + YYZ -0.3381 XZZ -2.5380 YZZ -0.5179 + ZZZ 2.6042 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.2732 XXXY 13.1447 XXYY -37.7053 + XYYY 7.5877 YYYY -56.5831 XXXZ 11.2266 + XXYZ 0.2357 XYYZ 3.6865 YYYZ 5.6681 + XXZZ -35.3891 XYZZ 2.3287 YYZZ -17.8799 + XZZZ 9.2837 YZZZ 2.4360 ZZZZ -43.7218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000508 0.0000604 -0.0000213 0.0000216 0.0000068 0.0000222 + 2 -0.0000671 0.0000729 -0.0000680 0.0000835 0.0000069 0.0000037 + 3 -0.0000482 0.0000875 -0.0000846 0.0000332 0.0000373 0.0000404 + 7 8 9 10 + 1 -0.0000118 -0.0000173 0.0000215 -0.0000312 + 2 -0.0000253 -0.0000039 -0.0000283 0.0000256 + 3 -0.0000204 -0.0000388 0.0000051 -0.0000116 + Max gradient component = 8.752E-05 + RMS gradient = 4.340E-05 + Gradient time: CPU 5.98 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2202966767 -0.2943557236 -0.0865704893 + 2 C -0.0615696262 0.5151552522 -0.2482012875 + 3 N -1.2590397688 -0.0942040065 0.3249328145 + 4 H 1.4414213297 -0.4529113575 0.9703216758 + 5 H 2.0753799767 0.2126522682 -0.5356432273 + 6 H 1.1199319750 -1.2725497187 -0.5578496305 + 7 H -0.2536232197 0.6898930541 -1.3083312478 + 8 H 0.0609292843 1.4988796207 0.2055383784 + 9 H -1.4110294472 -1.0093675689 -0.0824399607 + 10 H -1.1287003271 -0.2447942872 1.3186007149 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152792499 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -60.000 -50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054150 0.071999 0.076112 0.081332 + 0.082708 0.114180 0.135833 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220087 0.299213 0.346440 0.346564 + 0.347179 0.347628 0.347862 0.368729 0.454029 0.454406 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01565283 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01437851 + Step Taken. Stepsize is 0.171946 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171945 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.285123 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2281119972 -0.2748429686 -0.0897801668 + 2 C -0.0679916844 0.5054286676 -0.2793605130 + 3 N -1.2483211367 -0.0907472249 0.3411699989 + 4 H 1.3733512341 -0.5225663040 0.9631086315 + 5 H 2.1025864111 0.2288637938 -0.5038914121 + 6 H 1.1298224315 -1.2434615601 -0.5808724539 + 7 H -0.2351658684 0.6952154280 -1.3411087072 + 8 H 0.0218951571 1.4826989787 0.1954995402 + 9 H -1.4095526811 -1.0160593225 -0.0387995322 + 10 H -1.0907390072 -0.2161319552 1.3343923552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0631267703 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524680 + N ( 3) 2.520383 1.460706 + H ( 4) 1.091346 2.162862 2.728817 + H ( 5) 1.090832 2.199616 3.470571 1.802365 + H ( 6) 1.090438 2.141094 2.799014 1.721300 1.766335 + H ( 7) 2.155926 1.091456 2.115250 3.062636 2.526559 2.489904 + H ( 8) 2.150650 1.090243 2.027413 2.537074 2.527949 3.043388 + H ( 9) 2.740306 2.042690 1.013200 2.998651 3.755165 2.606527 + H ( 10) 2.721908 2.042268 1.013432 2.510676 3.711420 3.107175 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745673 + H ( 9) 2.450236 2.889244 + H ( 10) 2.953111 2.328317 1.620858 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0830797366 3.49E-02 + 2 -134.9342954652 1.34E-02 + 3 -135.0991601562 4.00E-03 + 4 -135.1212751812 2.88E-03 + 5 -135.1510054882 2.91E-04 + 6 -135.1513145492 5.86E-05 + 7 -135.1513294529 8.42E-06 + 8 -135.1513297907 3.07E-06 + 9 -135.1513298275 8.83E-07 + 10 -135.1513298315 1.13E-07 + 11 -135.1513298316 2.92E-08 + 12 -135.1513298315 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.73 s + SCF energy in the final basis set = -135.1513298315 + Total energy in the final basis set = -135.1513298315 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.425 -0.395 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.159 0.180 0.212 + 0.259 0.293 0.300 0.358 0.365 0.369 0.418 0.446 + 0.468 0.484 0.502 0.515 0.525 0.533 0.552 0.586 + 0.599 0.620 0.638 0.676 0.760 0.792 0.813 0.854 + 0.868 0.948 0.969 1.010 1.022 1.056 1.094 1.105 + 1.127 1.166 1.184 1.200 1.211 1.225 1.247 1.305 + 1.319 1.329 1.345 1.364 1.417 1.427 1.465 1.490 + 1.556 1.573 1.611 1.625 1.688 1.750 1.870 1.885 + 2.252 2.276 2.296 2.336 2.420 2.434 2.485 2.548 + 2.613 2.659 2.668 2.684 2.794 2.802 2.831 2.842 + 2.887 2.924 2.937 2.978 2.990 3.002 3.075 3.091 + 3.109 3.116 3.147 3.220 3.228 3.238 3.270 3.302 + 3.318 3.329 3.368 3.404 3.433 3.444 3.468 3.485 + 3.497 3.531 3.553 3.621 3.645 3.651 3.675 3.726 + 3.755 3.790 3.810 3.829 3.848 3.872 3.890 3.921 + 3.949 3.956 3.998 4.030 4.039 4.079 4.116 4.139 + 4.158 4.199 4.203 4.251 4.268 4.321 4.325 4.343 + 4.376 4.466 4.489 4.685 4.698 4.731 4.763 4.813 + 4.830 4.865 4.892 4.919 4.974 5.038 5.104 5.158 + 5.177 5.253 5.267 5.285 5.325 5.359 5.379 5.467 + 5.525 5.556 5.662 5.727 5.786 5.797 5.829 5.880 + 6.032 6.065 6.154 6.721 12.159 12.803 13.422 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.425 -0.395 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.159 0.180 0.212 + 0.259 0.293 0.300 0.358 0.365 0.369 0.418 0.446 + 0.468 0.484 0.502 0.515 0.525 0.533 0.552 0.586 + 0.599 0.620 0.638 0.676 0.760 0.792 0.813 0.854 + 0.868 0.948 0.969 1.010 1.022 1.056 1.094 1.105 + 1.127 1.166 1.184 1.200 1.211 1.225 1.247 1.305 + 1.319 1.329 1.345 1.364 1.417 1.427 1.465 1.490 + 1.556 1.573 1.611 1.625 1.688 1.750 1.870 1.885 + 2.252 2.276 2.296 2.336 2.420 2.434 2.485 2.548 + 2.613 2.659 2.668 2.684 2.794 2.802 2.831 2.842 + 2.887 2.924 2.937 2.978 2.990 3.002 3.075 3.091 + 3.109 3.116 3.147 3.220 3.228 3.238 3.270 3.302 + 3.318 3.329 3.368 3.404 3.433 3.444 3.468 3.485 + 3.497 3.531 3.553 3.621 3.645 3.651 3.675 3.726 + 3.755 3.790 3.810 3.829 3.848 3.872 3.890 3.921 + 3.949 3.956 3.998 4.030 4.039 4.079 4.116 4.139 + 4.158 4.199 4.203 4.251 4.268 4.321 4.325 4.343 + 4.376 4.466 4.489 4.685 4.698 4.731 4.763 4.813 + 4.830 4.865 4.892 4.919 4.974 5.038 5.104 5.158 + 5.177 5.253 5.267 5.285 5.325 5.359 5.379 5.467 + 5.525 5.556 5.662 5.727 5.786 5.797 5.829 5.880 + 6.032 6.065 6.154 6.721 12.159 12.803 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321060 0.000000 + 2 C -0.129711 0.000000 + 3 N -0.420683 0.000000 + 4 H 0.099783 0.000000 + 5 H 0.101648 0.000000 + 6 H 0.097377 0.000000 + 7 H 0.117997 0.000000 + 8 H 0.112721 0.000000 + 9 H 0.168145 0.000000 + 10 H 0.173782 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9937 Y -0.7703 Z 0.2157 + Tot 1.2757 + Quadrupole Moments (Debye-Ang) + XX -24.3895 XY 2.1374 YY -20.2037 + XZ -0.2123 YZ -0.1141 ZZ -19.1744 + Octopole Moments (Debye-Ang^2) + XXX 4.0858 XXY -3.0037 XYY -2.3436 + YYY -1.7265 XXZ -0.8112 XYZ -0.0172 + YYZ -0.1364 XZZ -2.5975 YZZ -0.4841 + ZZZ 2.8151 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.5375 XXXY 13.1854 XXYY -37.4286 + XYYY 7.5360 YYYY -56.3342 XXXZ 11.4623 + XXYZ 0.1752 XYYZ 3.9282 YYYZ 5.8377 + XXZZ -35.8336 XYZZ 2.2110 YYZZ -17.8706 + XZZZ 9.6497 YZZZ 2.6732 ZZZZ -44.5835 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0059674 -0.0036765 0.0014786 -0.0035165 0.0009324 -0.0017338 + 2 0.0102060 -0.0091527 0.0049153 -0.0060083 -0.0005459 0.0005645 + 3 0.0021174 -0.0114133 0.0074934 -0.0007755 -0.0031071 0.0036464 + 7 8 9 10 + 1 0.0040228 -0.0034546 0.0007425 -0.0007623 + 2 0.0025757 -0.0024399 0.0006456 -0.0007604 + 3 -0.0011429 0.0030571 -0.0003902 0.0005148 + Max gradient component = 1.141E-02 + RMS gradient = 4.415E-03 + Gradient time: CPU 5.98 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2281119972 -0.2748429686 -0.0897801668 + 2 C -0.0679916844 0.5054286676 -0.2793605130 + 3 N -1.2483211367 -0.0907472249 0.3411699989 + 4 H 1.3733512341 -0.5225663040 0.9631086315 + 5 H 2.1025864111 0.2288637938 -0.5038914121 + 6 H 1.1298224315 -1.2434615601 -0.5808724539 + 7 H -0.2351658684 0.6952154280 -1.3411087072 + 8 H 0.0218951571 1.4826989787 0.1954995402 + 9 H -1.4095526811 -1.0160593225 -0.0387995322 + 10 H -1.0907390072 -0.2161319552 1.3343923552 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151329832 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.148 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952014 0.045022 0.063545 0.072005 0.076184 0.081343 + 0.082765 0.114209 0.144131 0.160000 0.164648 0.220587 + 0.299308 0.346512 0.346568 0.347338 0.347810 0.350624 + 0.368732 0.454087 0.454527 1.053306 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007269 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072926 + Step Taken. Stepsize is 0.088855 + + Maximum Tolerance Cnvgd? + Gradient 0.009775 0.000300 NO + Displacement 0.064102 0.001200 NO + Energy change 0.001463 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075956 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2265660637 -0.2771386852 -0.0878001486 + 2 C -0.0680119759 0.5070063005 -0.2777112090 + 3 N -1.2488591314 -0.0915275571 0.3392710000 + 4 H 1.3681922961 -0.5314123799 0.9638327927 + 5 H 2.1002852991 0.2353091184 -0.4872812773 + 6 H 1.1412694267 -1.2418534781 -0.5940364821 + 7 H -0.2525253788 0.6880458949 -1.3369722286 + 8 H 0.0368131776 1.4902477578 0.1846734445 + 9 H -1.4140320452 -1.0188188835 -0.0354511979 + 10 H -1.0857008788 -0.2114605549 1.3318330469 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0510297903 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525412 + N ( 3) 2.518843 1.460585 + H ( 4) 1.091167 2.163892 2.726267 + H ( 5) 1.088840 2.195279 3.465080 1.797096 + H ( 6) 1.092806 2.149636 2.811944 1.727188 1.764403 + H ( 7) 2.163267 1.090346 2.100049 3.067166 2.542177 2.493818 + H ( 8) 2.147885 1.091582 2.044228 2.542984 2.506853 3.048047 + H ( 9) 2.743281 2.049049 1.013690 2.996149 3.758645 2.625134 + H ( 10) 2.714084 2.035318 1.013007 2.501876 3.695847 3.119308 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744319 + H ( 9) 2.440582 2.906686 + H ( 10) 2.936974 2.339193 1.621448 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0816255017 3.48E-02 + 2 -134.9349405569 1.34E-02 + 3 -135.0997647734 3.99E-03 + 4 -135.1218125617 2.88E-03 + 5 -135.1515192453 2.90E-04 + 6 -135.1518253791 5.86E-05 + 7 -135.1518402670 8.38E-06 + 8 -135.1518406019 3.04E-06 + 9 -135.1518406379 8.82E-07 + 10 -135.1518406418 1.11E-07 + 11 -135.1518406419 2.81E-08 + 12 -135.1518406419 6.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 26.26 s + SCF energy in the final basis set = -135.1518406419 + Total energy in the final basis set = -135.1518406419 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.474 -0.474 -0.425 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.160 0.180 0.213 + 0.259 0.292 0.301 0.358 0.365 0.369 0.419 0.446 + 0.468 0.484 0.502 0.514 0.525 0.534 0.552 0.586 + 0.599 0.620 0.637 0.676 0.760 0.790 0.814 0.855 + 0.867 0.947 0.970 1.010 1.022 1.056 1.094 1.105 + 1.128 1.164 1.186 1.202 1.211 1.225 1.248 1.304 + 1.319 1.329 1.345 1.362 1.418 1.425 1.465 1.490 + 1.557 1.574 1.610 1.624 1.688 1.751 1.870 1.883 + 2.248 2.276 2.298 2.336 2.419 2.433 2.485 2.546 + 2.611 2.662 2.670 2.680 2.793 2.802 2.832 2.844 + 2.887 2.923 2.937 2.980 2.988 3.003 3.075 3.092 + 3.105 3.115 3.146 3.220 3.228 3.238 3.270 3.304 + 3.318 3.333 3.363 3.404 3.433 3.442 3.469 3.488 + 3.496 3.532 3.550 3.622 3.645 3.650 3.675 3.726 + 3.757 3.787 3.812 3.824 3.847 3.875 3.892 3.920 + 3.949 3.954 3.998 4.033 4.041 4.079 4.116 4.136 + 4.158 4.196 4.200 4.252 4.268 4.318 4.324 4.347 + 4.373 4.468 4.486 4.690 4.698 4.736 4.762 4.813 + 4.828 4.864 4.888 4.921 4.971 5.033 5.102 5.156 + 5.177 5.258 5.261 5.286 5.322 5.357 5.378 5.459 + 5.522 5.555 5.663 5.737 5.780 5.796 5.827 5.880 + 6.033 6.064 6.150 6.720 12.146 12.805 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.474 -0.474 -0.425 -0.396 -0.305 + -- Virtual -- + 0.065 0.105 0.111 0.120 0.150 0.160 0.180 0.213 + 0.259 0.292 0.301 0.358 0.365 0.369 0.419 0.446 + 0.468 0.484 0.502 0.514 0.525 0.534 0.552 0.586 + 0.599 0.620 0.637 0.676 0.760 0.790 0.814 0.855 + 0.867 0.947 0.970 1.010 1.022 1.056 1.094 1.105 + 1.128 1.164 1.186 1.202 1.211 1.225 1.248 1.304 + 1.319 1.329 1.345 1.362 1.418 1.425 1.465 1.490 + 1.557 1.574 1.610 1.624 1.688 1.751 1.870 1.883 + 2.248 2.276 2.298 2.336 2.419 2.433 2.485 2.546 + 2.611 2.662 2.670 2.680 2.793 2.802 2.832 2.844 + 2.887 2.923 2.937 2.980 2.988 3.003 3.075 3.092 + 3.105 3.115 3.146 3.220 3.228 3.238 3.270 3.304 + 3.318 3.333 3.363 3.404 3.433 3.442 3.469 3.488 + 3.496 3.532 3.550 3.622 3.645 3.650 3.675 3.726 + 3.757 3.787 3.812 3.824 3.847 3.875 3.892 3.920 + 3.949 3.954 3.998 4.033 4.041 4.079 4.116 4.136 + 4.158 4.196 4.200 4.252 4.268 4.318 4.324 4.347 + 4.373 4.468 4.486 4.690 4.698 4.736 4.762 4.813 + 4.828 4.864 4.888 4.921 4.971 5.033 5.102 5.156 + 5.177 5.258 5.261 5.286 5.322 5.357 5.378 5.459 + 5.522 5.555 5.663 5.737 5.780 5.796 5.827 5.880 + 6.033 6.064 6.150 6.720 12.146 12.805 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320942 0.000000 + 2 C -0.130312 0.000000 + 3 N -0.420691 0.000000 + 4 H 0.099753 0.000000 + 5 H 0.101643 0.000000 + 6 H 0.097305 0.000000 + 7 H 0.118293 0.000000 + 8 H 0.112918 0.000000 + 9 H 0.169422 0.000000 + 10 H 0.172611 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9974 Y -0.7662 Z 0.2152 + Tot 1.2761 + Quadrupole Moments (Debye-Ang) + XX -24.3818 XY 2.1547 YY -20.1689 + XZ -0.1618 YZ -0.0981 ZZ -19.2120 + Octopole Moments (Debye-Ang^2) + XXX 4.0857 XXY -3.0350 XYY -2.3122 + YYY -1.6737 XXZ -0.8300 XYZ 0.0108 + YYZ -0.1597 XZZ -2.5820 YZZ -0.5064 + ZZZ 2.7764 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.5545 XXXY 13.2652 XXYY -37.3440 + XYYY 7.6423 YYYY -56.4010 XXXZ 11.4698 + XXYZ 0.2046 XYYZ 3.8720 YYYZ 5.8222 + XXZZ -35.8839 XYZZ 2.1425 YYZZ -17.8926 + XZZZ 9.6248 YZZZ 2.7291 ZZZZ -44.5369 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0061391 -0.0030261 0.0010964 -0.0030035 -0.0002100 -0.0013067 + 2 0.0107319 -0.0069103 0.0028288 -0.0055753 -0.0010426 -0.0008758 + 3 0.0035458 -0.0092189 0.0045307 -0.0008312 -0.0024890 0.0024334 + 7 8 9 10 + 1 0.0019042 -0.0014492 -0.0003363 0.0001922 + 2 0.0021127 -0.0009712 -0.0001849 -0.0001133 + 3 -0.0000774 0.0022435 0.0000050 -0.0001420 + Max gradient component = 1.073E-02 + RMS gradient = 3.697E-03 + Gradient time: CPU 6.06 s wall 6.77 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2265660637 -0.2771386852 -0.0878001486 + 2 C -0.0680119759 0.5070063005 -0.2777112090 + 3 N -1.2488591314 -0.0915275571 0.3392710000 + 4 H 1.3681922961 -0.5314123799 0.9638327927 + 5 H 2.1002852991 0.2353091184 -0.4872812773 + 6 H 1.1412694267 -1.2418534781 -0.5940364821 + 7 H -0.2525253788 0.6880458949 -1.3369722286 + 8 H 0.0368131776 1.4902477578 0.1846734445 + 9 H -1.4140320452 -1.0188188835 -0.0354511979 + 10 H -1.0857008788 -0.2114605549 1.3318330469 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151840642 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021522 0.045048 0.072004 0.076282 0.081348 0.082884 + 0.114237 0.141684 0.159513 0.160000 0.195856 0.228861 + 0.300074 0.346539 0.346548 0.347332 0.347783 0.366851 + 0.368730 0.454141 0.458518 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00096626 + Step Taken. Stepsize is 0.206271 + + Maximum Tolerance Cnvgd? + Gradient 0.003433 0.000300 NO + Displacement 0.150713 0.001200 NO + Energy change -0.000511 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.165029 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2224083317 -0.2873669176 -0.0899629469 + 2 C -0.0671315883 0.5072995055 -0.2706460724 + 3 N -1.2516519095 -0.0873459566 0.3425135261 + 4 H 1.3593974251 -0.5492868834 0.9599680631 + 5 H 2.0956678505 0.2511405930 -0.4505502770 + 6 H 1.1678184221 -1.2351052254 -0.6342437153 + 7 H -0.2770243486 0.6628038113 -1.3286448335 + 8 H 0.0611598360 1.5019396563 0.1616262191 + 9 H -1.4088437297 -1.0173181086 -0.0274867355 + 10 H -1.0978034361 -0.1983629416 1.3377845127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0345330491 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525469 + N ( 3) 2.519527 1.460362 + H ( 4) 1.090744 2.160040 2.722539 + H ( 5) 1.087472 2.185334 3.456598 1.781106 + H ( 6) 1.094271 2.166398 2.850481 1.746013 1.761696 + H ( 7) 2.164591 1.089770 2.074944 3.063460 2.563237 2.484315 + H ( 8) 2.147886 1.092075 2.069305 2.555445 2.465458 3.057698 + H ( 9) 2.731340 2.045428 1.013142 2.976118 3.750943 2.656082 + H ( 10) 2.725760 2.036490 1.013192 2.510723 3.687608 3.177542 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743395 + H ( 9) 2.407662 2.922898 + H ( 10) 2.919783 2.370142 1.622159 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818397043 3.48E-02 + 2 -134.9358575937 1.34E-02 + 3 -135.1004952226 3.99E-03 + 4 -135.1224539622 2.88E-03 + 5 -135.1521053552 2.88E-04 + 6 -135.1524075522 5.86E-05 + 7 -135.1524223967 8.36E-06 + 8 -135.1524227287 3.03E-06 + 9 -135.1524227644 8.76E-07 + 10 -135.1524227682 1.07E-07 + 11 -135.1524227683 2.64E-08 + 12 -135.1524227683 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.32 s + SCF energy in the final basis set = -135.1524227683 + Total energy in the final basis set = -135.1524227683 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.149 0.161 0.179 0.214 + 0.259 0.292 0.303 0.355 0.365 0.370 0.419 0.447 + 0.468 0.484 0.502 0.514 0.525 0.534 0.551 0.586 + 0.598 0.620 0.636 0.675 0.761 0.787 0.816 0.859 + 0.867 0.945 0.972 1.009 1.024 1.055 1.095 1.103 + 1.127 1.163 1.189 1.204 1.213 1.225 1.250 1.305 + 1.320 1.329 1.345 1.360 1.418 1.425 1.463 1.490 + 1.563 1.572 1.607 1.623 1.688 1.751 1.868 1.876 + 2.243 2.271 2.306 2.335 2.417 2.431 2.485 2.546 + 2.608 2.664 2.673 2.675 2.792 2.808 2.833 2.848 + 2.890 2.918 2.939 2.982 2.988 3.003 3.074 3.084 + 3.104 3.118 3.145 3.219 3.223 3.246 3.270 3.309 + 3.318 3.334 3.358 3.403 3.433 3.440 3.471 3.493 + 3.499 3.532 3.548 3.623 3.644 3.651 3.680 3.728 + 3.758 3.786 3.812 3.819 3.848 3.884 3.893 3.924 + 3.939 3.958 3.996 4.036 4.045 4.079 4.116 4.130 + 4.156 4.191 4.196 4.256 4.267 4.313 4.322 4.355 + 4.372 4.468 4.479 4.696 4.700 4.749 4.759 4.813 + 4.833 4.871 4.880 4.925 4.966 5.031 5.103 5.141 + 5.179 5.246 5.266 5.295 5.322 5.355 5.374 5.449 + 5.520 5.553 5.666 5.746 5.775 5.803 5.817 5.879 + 6.037 6.064 6.145 6.720 12.126 12.807 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.119 0.149 0.161 0.179 0.214 + 0.259 0.292 0.303 0.355 0.365 0.370 0.419 0.447 + 0.468 0.484 0.502 0.514 0.525 0.534 0.551 0.586 + 0.598 0.620 0.636 0.675 0.761 0.787 0.816 0.859 + 0.867 0.945 0.972 1.009 1.024 1.055 1.095 1.103 + 1.127 1.163 1.189 1.204 1.213 1.225 1.250 1.305 + 1.320 1.329 1.345 1.360 1.418 1.425 1.463 1.490 + 1.563 1.572 1.607 1.623 1.688 1.751 1.868 1.876 + 2.243 2.271 2.306 2.335 2.417 2.431 2.485 2.546 + 2.608 2.664 2.673 2.675 2.792 2.808 2.833 2.848 + 2.890 2.918 2.939 2.982 2.988 3.003 3.074 3.084 + 3.104 3.118 3.145 3.219 3.223 3.246 3.270 3.309 + 3.318 3.334 3.358 3.403 3.433 3.440 3.471 3.493 + 3.499 3.532 3.548 3.623 3.644 3.651 3.680 3.728 + 3.758 3.786 3.812 3.819 3.848 3.884 3.893 3.924 + 3.939 3.958 3.996 4.036 4.045 4.079 4.116 4.130 + 4.156 4.191 4.196 4.256 4.267 4.313 4.322 4.355 + 4.372 4.468 4.479 4.696 4.700 4.749 4.759 4.813 + 4.833 4.871 4.880 4.925 4.966 5.031 5.103 5.141 + 5.179 5.246 5.266 5.295 5.322 5.355 5.374 5.449 + 5.520 5.553 5.666 5.746 5.775 5.803 5.817 5.879 + 6.037 6.064 6.145 6.720 12.126 12.807 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320509 0.000000 + 2 C -0.131381 0.000000 + 3 N -0.420768 0.000000 + 4 H 0.099141 0.000000 + 5 H 0.100857 0.000000 + 6 H 0.098676 0.000000 + 7 H 0.117994 0.000000 + 8 H 0.113864 0.000000 + 9 H 0.170442 0.000000 + 10 H 0.171685 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0056 Y -0.7563 Z 0.2272 + Tot 1.2786 + Quadrupole Moments (Debye-Ang) + XX -24.3832 XY 2.1678 YY -20.1290 + XZ -0.1450 YZ -0.0242 ZZ -19.2409 + Octopole Moments (Debye-Ang^2) + XXX 4.1730 XXY -3.0107 XYY -2.1913 + YYY -1.5082 XXZ -0.7363 XYZ 0.0919 + YYZ -0.2385 XZZ -2.6236 YZZ -0.5659 + ZZZ 2.7271 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.9841 XXXY 13.5350 XXYY -37.2894 + XYYY 7.9811 YYYY -56.3361 XXXZ 11.7572 + XXYZ 0.2581 XYYZ 3.8369 YYYZ 5.6927 + XXZZ -35.8841 XYZZ 2.1025 YYZZ -17.9446 + XZZZ 9.7462 YZZZ 2.7597 ZZZZ -44.5364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039088 -0.0014213 0.0002930 -0.0020075 -0.0010682 -0.0000513 + 2 0.0076430 -0.0032337 0.0002613 -0.0031044 -0.0011561 -0.0019163 + 3 0.0032910 -0.0037882 0.0007952 -0.0006638 -0.0009168 0.0000568 + 7 8 9 10 + 1 -0.0005583 0.0007571 -0.0003180 0.0004657 + 2 0.0006672 0.0005988 -0.0000174 0.0002576 + 3 0.0008945 0.0004232 0.0001030 -0.0001949 + Max gradient component = 7.643E-03 + RMS gradient = 2.132E-03 + Gradient time: CPU 5.89 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2224083317 -0.2873669176 -0.0899629469 + 2 C -0.0671315883 0.5072995055 -0.2706460724 + 3 N -1.2516519095 -0.0873459566 0.3425135261 + 4 H 1.3593974251 -0.5492868834 0.9599680631 + 5 H 2.0956678505 0.2511405930 -0.4505502770 + 6 H 1.1678184221 -1.2351052254 -0.6342437153 + 7 H -0.2770243486 0.6628038113 -1.3286448335 + 8 H 0.0611598360 1.5019396563 0.1616262191 + 9 H -1.4088437297 -1.0173181086 -0.0274867355 + 10 H -1.0978034361 -0.1983629416 1.3377845127 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152422768 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016336 0.045047 0.072007 0.076174 0.081365 0.082891 + 0.114249 0.146799 0.159982 0.160000 0.161247 0.198528 + 0.230571 0.300072 0.346542 0.346601 0.347329 0.347866 + 0.368676 0.379459 0.454174 0.458576 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00013973 + Step Taken. Stepsize is 0.075871 + + Maximum Tolerance Cnvgd? + Gradient 0.001675 0.000300 NO + Displacement 0.051945 0.001200 NO + Energy change -0.000582 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.065219 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2211208369 -0.2926379590 -0.0923054742 + 2 C -0.0664803039 0.5063122603 -0.2683764277 + 3 N -1.2531632589 -0.0845328755 0.3452194085 + 4 H 1.3599856923 -0.5577566490 0.9567881984 + 5 H 2.0949447297 0.2585245019 -0.4359436508 + 6 H 1.1753827681 -1.2292344248 -0.6521655044 + 7 H -0.2772450596 0.6516245013 -1.3285265290 + 8 H 0.0634628830 1.5035673616 0.1546852650 + 9 H -1.4077183271 -1.0164720046 -0.0211270082 + 10 H -1.1062931074 -0.1909971794 1.3421094629 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0134826394 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525529 + N ( 3) 2.521273 1.460758 + H ( 4) 1.090949 2.160573 2.725161 + H ( 5) 1.088777 2.182026 3.455102 1.773748 + H ( 6) 1.092130 2.168327 2.864080 1.753195 1.762320 + H ( 7) 2.159855 1.090622 2.072624 3.060358 2.564862 2.470875 + H ( 8) 2.151169 1.091047 2.071683 2.563864 2.454769 3.058689 + H ( 9) 2.727599 2.044242 1.013216 2.971014 3.750512 2.667562 + H ( 10) 2.735824 2.039881 1.013260 2.522997 3.689372 3.203297 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744077 + H ( 9) 2.402043 2.923334 + H ( 10) 2.920553 2.376942 1.621937 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813955200 3.48E-02 + 2 -134.9360044847 1.34E-02 + 3 -135.1006007276 3.99E-03 + 4 -135.1225364974 2.88E-03 + 5 -135.1521924328 2.88E-04 + 6 -135.1524953202 5.85E-05 + 7 -135.1525101498 8.37E-06 + 8 -135.1525104824 3.04E-06 + 9 -135.1525105181 8.75E-07 + 10 -135.1525105220 1.07E-07 + 11 -135.1525105221 2.64E-08 + 12 -135.1525105221 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.83 s + SCF energy in the final basis set = -135.1525105221 + Total energy in the final basis set = -135.1525105221 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.551 0.586 + 0.597 0.620 0.635 0.675 0.761 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.164 1.190 1.203 1.215 1.224 1.250 1.305 + 1.320 1.329 1.344 1.361 1.418 1.425 1.461 1.491 + 1.566 1.570 1.606 1.622 1.688 1.751 1.865 1.875 + 2.241 2.268 2.311 2.335 2.416 2.432 2.485 2.546 + 2.607 2.664 2.673 2.674 2.792 2.811 2.835 2.849 + 2.891 2.916 2.939 2.982 2.991 3.003 3.072 3.079 + 3.105 3.121 3.144 3.215 3.223 3.248 3.270 3.310 + 3.319 3.333 3.357 3.402 3.433 3.440 3.472 3.492 + 3.502 3.531 3.549 3.623 3.643 3.653 3.682 3.730 + 3.756 3.787 3.811 3.819 3.848 3.887 3.893 3.926 + 3.935 3.959 3.996 4.035 4.047 4.078 4.115 4.128 + 4.156 4.191 4.195 4.257 4.265 4.312 4.322 4.356 + 4.372 4.466 4.478 4.694 4.703 4.753 4.760 4.813 + 4.835 4.872 4.880 4.926 4.964 5.030 5.105 5.133 + 5.180 5.242 5.267 5.299 5.323 5.356 5.373 5.447 + 5.520 5.553 5.665 5.746 5.773 5.807 5.812 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.411 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.551 0.586 + 0.597 0.620 0.635 0.675 0.761 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.164 1.190 1.203 1.215 1.224 1.250 1.305 + 1.320 1.329 1.344 1.361 1.418 1.425 1.461 1.491 + 1.566 1.570 1.606 1.622 1.688 1.751 1.865 1.875 + 2.241 2.268 2.311 2.335 2.416 2.432 2.485 2.546 + 2.607 2.664 2.673 2.674 2.792 2.811 2.835 2.849 + 2.891 2.916 2.939 2.982 2.991 3.003 3.072 3.079 + 3.105 3.121 3.144 3.215 3.223 3.248 3.270 3.310 + 3.319 3.333 3.357 3.402 3.433 3.440 3.472 3.492 + 3.502 3.531 3.549 3.623 3.643 3.653 3.682 3.730 + 3.756 3.787 3.811 3.819 3.848 3.887 3.893 3.926 + 3.935 3.959 3.996 4.035 4.047 4.078 4.115 4.128 + 4.156 4.191 4.195 4.257 4.265 4.312 4.322 4.356 + 4.372 4.466 4.478 4.694 4.703 4.753 4.760 4.813 + 4.835 4.872 4.880 4.926 4.964 5.030 5.105 5.133 + 5.180 5.242 5.267 5.299 5.323 5.356 5.373 5.447 + 5.520 5.553 5.665 5.746 5.773 5.807 5.812 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320437 0.000000 + 2 C -0.131483 0.000000 + 3 N -0.421114 0.000000 + 4 H 0.098723 0.000000 + 5 H 0.100046 0.000000 + 6 H 0.100110 0.000000 + 7 H 0.117442 0.000000 + 8 H 0.114582 0.000000 + 9 H 0.170297 0.000000 + 10 H 0.171835 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0059 Y -0.7526 Z 0.2360 + Tot 1.2782 + Quadrupole Moments (Debye-Ang) + XX -24.3840 XY 2.1720 YY -20.1215 + XZ -0.1616 YZ 0.0098 ZZ -19.2361 + Octopole Moments (Debye-Ang^2) + XXX 4.1898 XXY -2.9947 XYY -2.1559 + YYY -1.4317 XXZ -0.6413 XYZ 0.1201 + YYZ -0.2595 XZZ -2.6448 YZZ -0.5802 + ZZZ 2.7190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2988 XXXY 13.7044 XXYY -37.2963 + XYYY 8.1287 YYYY -56.2276 XXXZ 11.9686 + XXYZ 0.2698 XYYZ 3.8451 YYYZ 5.6374 + XXZZ -35.9038 XYZZ 2.1035 YYZZ -17.9584 + XZZZ 9.8381 YZZZ 2.7700 ZZZZ -44.5866 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020279 -0.0006494 0.0002270 -0.0013265 -0.0004701 0.0001633 + 2 0.0041087 -0.0016710 0.0003139 -0.0019603 -0.0004667 -0.0008328 + 3 0.0017730 -0.0019627 0.0007632 -0.0003676 -0.0002380 -0.0001492 + 7 8 9 10 + 1 -0.0005179 0.0005777 -0.0001747 0.0001427 + 2 0.0001324 0.0003912 -0.0001062 0.0000908 + 3 0.0003855 -0.0001212 0.0000309 -0.0001140 + Max gradient component = 4.109E-03 + RMS gradient = 1.154E-03 + Gradient time: CPU 6.06 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2211208369 -0.2926379590 -0.0923054742 + 2 C -0.0664803039 0.5063122603 -0.2683764277 + 3 N -1.2531632589 -0.0845328755 0.3452194085 + 4 H 1.3599856923 -0.5577566490 0.9567881984 + 5 H 2.0949447297 0.2585245019 -0.4359436508 + 6 H 1.1753827681 -1.2292344248 -0.6521655044 + 7 H -0.2772450596 0.6516245013 -1.3285265290 + 8 H 0.0634628830 1.5035673616 0.1546852650 + 9 H -1.4077183271 -1.0164720046 -0.0211270082 + 10 H -1.1062931074 -0.1909971794 1.3421094629 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152510522 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015987 0.045069 0.072007 0.074711 0.081297 0.082859 + 0.114214 0.135827 0.158313 0.159996 0.160000 0.160359 + 0.189243 0.223901 0.300101 0.345845 0.346598 0.346971 + 0.347544 0.350248 0.369095 0.454163 0.457610 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002567 + Step Taken. Stepsize is 0.022166 + + Maximum Tolerance Cnvgd? + Gradient 0.000943 0.000300 NO + Displacement 0.011291 0.001200 NO + Energy change -0.000088 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024809 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2209194889 -0.2946628694 -0.0933186087 + 2 C -0.0664010970 0.5053696966 -0.2678774520 + 3 N -1.2539650124 -0.0831712636 0.3462015465 + 4 H 1.3621987044 -0.5609514747 0.9552944962 + 5 H 2.0949647966 0.2611577444 -0.4316675314 + 6 H 1.1762282534 -1.2265760630 -0.6582740282 + 7 H -0.2735603581 0.6477165572 -1.3295975974 + 8 H 0.0606070218 1.5027504165 0.1540758697 + 9 H -1.4074776769 -1.0159717225 -0.0182253406 + 10 H -1.1095172676 -0.1872634887 1.3437463863 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0065322987 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525686 + N ( 3) 2.522491 1.460747 + H ( 4) 1.091082 2.161964 2.728293 + H ( 5) 1.089666 2.181277 3.455282 1.771009 + H ( 6) 1.090704 2.167066 2.867435 1.755347 1.763173 + H ( 7) 2.156371 1.091067 2.074534 3.058973 2.562346 2.462831 + H ( 8) 2.153654 1.090387 2.068855 2.568065 2.454233 3.058389 + H ( 9) 2.726609 2.043353 1.013158 2.970840 3.750880 2.670122 + H ( 10) 2.740005 2.040873 1.013309 2.529806 3.690783 3.211369 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744717 + H ( 9) 2.402774 2.920432 + H ( 10) 2.922804 2.375006 1.621883 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0815348517 3.48E-02 + 2 -134.9360500767 1.34E-02 + 3 -135.1006279757 3.99E-03 + 4 -135.1225552185 2.88E-03 + 5 -135.1522059554 2.89E-04 + 6 -135.1525094642 5.85E-05 + 7 -135.1525242741 8.37E-06 + 8 -135.1525246068 3.04E-06 + 9 -135.1525246426 8.75E-07 + 10 -135.1525246465 1.07E-07 + 11 -135.1525246466 2.65E-08 + 12 -135.1525246466 5.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 27.86 s + SCF energy in the final basis set = -135.1525246466 + Total energy in the final basis set = -135.1525246466 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.672 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.310 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.530 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.078 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.478 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.881 4.927 4.964 5.031 5.106 5.131 + 5.181 5.242 5.266 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.053 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.672 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.310 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.530 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.078 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.478 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.881 4.927 4.964 5.031 5.106 5.131 + 5.181 5.242 5.266 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320490 0.000000 + 2 C -0.131544 0.000000 + 3 N -0.421150 0.000000 + 4 H 0.098568 0.000000 + 5 H 0.099725 0.000000 + 6 H 0.100770 0.000000 + 7 H 0.117198 0.000000 + 8 H 0.114846 0.000000 + 9 H 0.170023 0.000000 + 10 H 0.172053 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0056 Y -0.7515 Z 0.2405 + Tot 1.2782 + Quadrupole Moments (Debye-Ang) + XX -24.3865 XY 2.1708 YY -20.1237 + XZ -0.1733 YZ 0.0240 ZZ -19.2288 + Octopole Moments (Debye-Ang^2) + XXX 4.2017 XXY -2.9832 XYY -2.1497 + YYY -1.4048 XXZ -0.5918 XYZ 0.1232 + YYZ -0.2606 XZZ -2.6488 YZZ -0.5779 + ZZZ 2.7202 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4580 XXXY 13.7879 XXYY -37.3126 + XYYY 8.1848 YYYY -56.1614 XXXZ 12.0608 + XXYZ 0.2680 XYYZ 3.8527 YYYZ 5.6158 + XXZZ -35.9200 XYZZ 2.1111 YYZZ -17.9564 + XZZZ 9.8739 YZZZ 2.7690 ZZZZ -44.6092 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012900 -0.0005430 0.0002661 -0.0009792 -0.0000262 0.0000609 + 2 0.0023653 -0.0013704 0.0006695 -0.0015650 -0.0000502 -0.0000683 + 3 0.0009052 -0.0016577 0.0011402 -0.0002440 0.0000168 0.0000130 + 7 8 9 10 + 1 -0.0001112 0.0000612 -0.0000165 -0.0000019 + 2 -0.0000395 0.0000609 -0.0000105 0.0000083 + 3 0.0000288 -0.0001258 -0.0000341 -0.0000424 + Max gradient component = 2.365E-03 + RMS gradient = 7.819E-04 + Gradient time: CPU 5.99 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209194889 -0.2946628694 -0.0933186087 + 2 C -0.0664010970 0.5053696966 -0.2678774520 + 3 N -1.2539650124 -0.0831712636 0.3462015465 + 4 H 1.3621987044 -0.5609514747 0.9552944962 + 5 H 2.0949647966 0.2611577444 -0.4316675314 + 6 H 1.1762282534 -1.2265760630 -0.6582740282 + 7 H -0.2735603581 0.6477165572 -1.3295975974 + 8 H 0.0606070218 1.5027504165 0.1540758697 + 9 H -1.4074776769 -1.0159717225 -0.0182253406 + 10 H -1.1095172676 -0.1872634887 1.3437463863 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524647 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017054 0.044946 0.071977 0.072567 0.081144 0.082878 + 0.113182 0.122863 0.157359 0.159998 0.160050 0.160397 + 0.188190 0.222080 0.300107 0.344957 0.346597 0.346764 + 0.347412 0.349044 0.369147 0.454150 0.457197 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003050 + + Maximum Tolerance Cnvgd? + Gradient 0.000177 0.000300 YES + Displacement 0.001617 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003582 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0052870241 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525700 + N ( 3) 2.522658 1.460773 + H ( 4) 1.091084 2.162228 2.728822 + H ( 5) 1.089749 2.181205 3.455374 1.770929 + H ( 6) 1.090593 2.166653 2.867267 1.755408 1.763385 + H ( 7) 2.155771 1.091108 2.075413 3.058784 2.561253 2.461850 + H ( 8) 2.153843 1.090347 2.068112 2.568185 2.454590 3.058221 + H ( 9) 2.726808 2.043485 1.013149 2.971176 3.751140 2.670069 + H ( 10) 2.740351 2.040899 1.013330 2.530604 3.691001 3.211603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744937 + H ( 9) 2.403962 2.919947 + H ( 10) 2.923466 2.373914 1.621849 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0814878164 3.48E-02 + 2 -134.9360446699 1.34E-02 + 3 -135.1006275727 3.99E-03 + 4 -135.1225545840 2.88E-03 + 5 -135.1522061843 2.89E-04 + 6 -135.1525098807 5.85E-05 + 7 -135.1525246878 8.37E-06 + 8 -135.1525250205 3.04E-06 + 9 -135.1525250564 8.75E-07 + 10 -135.1525250602 1.07E-07 + 11 -135.1525250604 2.65E-08 + 12 -135.1525250603 5.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 26.68 s + SCF energy in the final basis set = -135.1525250603 + Total energy in the final basis set = -135.1525250603 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320495 0.000000 + 2 C -0.131526 0.000000 + 3 N -0.421158 0.000000 + 4 H 0.098567 0.000000 + 5 H 0.099713 0.000000 + 6 H 0.100798 0.000000 + 7 H 0.117188 0.000000 + 8 H 0.114840 0.000000 + 9 H 0.169974 0.000000 + 10 H 0.172098 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0055 Y -0.7513 Z 0.2412 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.3875 XY 2.1709 YY -20.1244 + XZ -0.1760 YZ 0.0248 ZZ -19.2271 + Octopole Moments (Debye-Ang^2) + XXX 4.2025 XXY -2.9811 XYY -2.1510 + YYY -1.4041 XXZ -0.5845 XYZ 0.1218 + YYZ -0.2582 XZZ -2.6479 YZZ -0.5751 + ZZZ 2.7225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4788 XXXY 13.7934 XXYY -37.3145 + XYYY 8.1858 YYYY -56.1553 XXXZ 12.0664 + XXYZ 0.2665 XYYZ 3.8538 YYYZ 5.6153 + XXZZ -35.9227 XYZZ 2.1114 YYZZ -17.9553 + XZZZ 9.8762 YZZZ 2.7685 ZZZZ -44.6113 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012692 -0.0005818 0.0002710 -0.0009526 0.0000131 0.0000144 + 2 0.0022619 -0.0013974 0.0007283 -0.0015519 -0.0000022 -0.0000042 + 3 0.0008461 -0.0017643 0.0012321 -0.0002419 0.0000266 0.0000388 + 7 8 9 10 + 1 0.0000121 -0.0000190 -0.0000128 -0.0000136 + 2 -0.0000427 0.0000154 0.0000018 -0.0000089 + 3 -0.0000262 -0.0000672 -0.0000244 -0.0000195 + Max gradient component = 2.262E-03 + RMS gradient = 7.822E-04 + Gradient time: CPU 6.03 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152525060 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016591 0.037279 0.071623 0.072018 0.080820 0.082860 + 0.112651 0.129532 0.157942 0.159974 0.160142 0.161099 + 0.190591 0.221605 0.300562 0.346291 0.346570 0.347056 + 0.347618 0.351747 0.371110 0.454231 0.457195 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001432 + + Maximum Tolerance Cnvgd? + Gradient 0.000035 0.000300 YES + Displacement 0.000996 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525700 + N ( 3) 2.522658 1.460773 + H ( 4) 1.091084 2.162228 2.728822 + H ( 5) 1.089749 2.181205 3.455374 1.770929 + H ( 6) 1.090593 2.166653 2.867267 1.755408 1.763385 + H ( 7) 2.155771 1.091108 2.075413 3.058784 2.561253 2.461850 + H ( 8) 2.153843 1.090347 2.068112 2.568185 2.454590 3.058221 + H ( 9) 2.726808 2.043485 1.013149 2.971176 3.751140 2.670069 + H ( 10) 2.740351 2.040899 1.013330 2.530604 3.691001 3.211603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744937 + H ( 9) 2.403962 2.919947 + H ( 10) 2.923466 2.373914 1.621849 + + Final energy is -135.152525060311 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090347 +H 1 1.091108 2 106.240366 +N 1 1.460773 2 107.433535 3 115.347751 0 +H 4 1.013149 1 110.064580 2 179.819644 0 +H 4 1.013330 1 109.835830 2 63.086304 0 +C 1 1.525700 2 109.716046 3 -118.659337 0 +H 7 1.089749 1 111.938240 2 49.653235 0 +H 7 1.090593 1 110.717072 2 170.155052 0 +H 7 1.091084 1 110.335624 2 -71.400215 0 +$end + +PES scan, value: -50.0000 energy: -135.1525250603 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525700 + N ( 3) 2.522658 1.460773 + H ( 4) 1.091084 2.162228 2.728822 + H ( 5) 1.089749 2.181205 3.455374 1.770929 + H ( 6) 1.090593 2.166653 2.867267 1.755408 1.763385 + H ( 7) 2.155771 1.091108 2.075413 3.058784 2.561253 2.461850 + H ( 8) 2.153843 1.090347 2.068112 2.568185 2.454590 3.058221 + H ( 9) 2.726808 2.043485 1.013149 2.971176 3.751140 2.670069 + H ( 10) 2.740351 2.040899 1.013330 2.530604 3.691001 3.211603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744937 + H ( 9) 2.403962 2.919947 + H ( 10) 2.923466 2.373914 1.621849 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0814878167 3.48E-02 + 2 -134.9360446701 1.34E-02 + 3 -135.1006275730 3.99E-03 + 4 -135.1225545843 2.88E-03 + 5 -135.1522061846 2.89E-04 + 6 -135.1525098810 5.85E-05 + 7 -135.1525246881 8.37E-06 + 8 -135.1525250208 3.04E-06 + 9 -135.1525250567 8.75E-07 + 10 -135.1525250605 1.07E-07 + 11 -135.1525250607 2.65E-08 + 12 -135.1525250606 5.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 24.09 s + SCF energy in the final basis set = -135.1525250606 + Total energy in the final basis set = -135.1525250606 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.215 + 0.259 0.292 0.304 0.354 0.365 0.369 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.760 0.787 0.817 0.860 + 0.868 0.945 0.973 1.009 1.024 1.052 1.095 1.102 + 1.126 1.165 1.189 1.203 1.216 1.224 1.250 1.305 + 1.320 1.328 1.345 1.361 1.417 1.426 1.461 1.491 + 1.567 1.569 1.605 1.622 1.688 1.751 1.863 1.875 + 2.241 2.267 2.312 2.334 2.416 2.432 2.484 2.547 + 2.606 2.663 2.673 2.674 2.792 2.812 2.835 2.849 + 2.891 2.916 2.939 2.982 2.992 3.002 3.072 3.078 + 3.105 3.122 3.144 3.214 3.224 3.248 3.270 3.309 + 3.319 3.332 3.357 3.402 3.434 3.440 3.472 3.492 + 3.502 3.531 3.549 3.624 3.642 3.654 3.683 3.731 + 3.756 3.788 3.811 3.818 3.848 3.888 3.894 3.924 + 3.935 3.959 3.996 4.035 4.047 4.077 4.114 4.128 + 4.156 4.191 4.195 4.257 4.264 4.313 4.322 4.356 + 4.373 4.466 4.479 4.693 4.703 4.752 4.762 4.813 + 4.835 4.872 4.880 4.927 4.964 5.030 5.106 5.131 + 5.181 5.242 5.267 5.299 5.323 5.356 5.372 5.448 + 5.520 5.553 5.666 5.747 5.772 5.808 5.810 5.878 + 6.036 6.065 6.142 6.720 12.118 12.802 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320495 0.000000 + 2 C -0.131526 0.000000 + 3 N -0.421158 0.000000 + 4 H 0.098567 0.000000 + 5 H 0.099713 0.000000 + 6 H 0.100798 0.000000 + 7 H 0.117188 0.000000 + 8 H 0.114840 0.000000 + 9 H 0.169974 0.000000 + 10 H 0.172098 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0055 Y -0.7513 Z 0.2412 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.3875 XY 2.1709 YY -20.1244 + XZ -0.1760 YZ 0.0248 ZZ -19.2271 + Octopole Moments (Debye-Ang^2) + XXX 4.2025 XXY -2.9811 XYY -2.1510 + YYY -1.4041 XXZ -0.5845 XYZ 0.1218 + YYZ -0.2582 XZZ -2.6479 YZZ -0.5751 + ZZZ 2.7225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4788 XXXY 13.7934 XXYY -37.3145 + XYYY 8.1858 YYYY -56.1553 XXXZ 12.0664 + XXYZ 0.2665 XYYZ 3.8538 YYYZ 5.6153 + XXZZ -35.9227 XYZZ 2.1114 YYZZ -17.9553 + XZZZ 9.8762 YZZZ 2.7685 ZZZZ -44.6113 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012692 -0.0005818 0.0002710 -0.0009526 0.0000131 0.0000144 + 2 0.0022619 -0.0013974 0.0007283 -0.0015519 -0.0000022 -0.0000042 + 3 0.0008461 -0.0017643 0.0012321 -0.0002419 0.0000266 0.0000388 + 7 8 9 10 + 1 0.0000121 -0.0000190 -0.0000128 -0.0000136 + 2 -0.0000427 0.0000154 0.0000018 -0.0000089 + 3 -0.0000262 -0.0000672 -0.0000244 -0.0000195 + Max gradient component = 2.262E-03 + RMS gradient = 7.822E-04 + Gradient time: CPU 5.98 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2209514267 -0.2947385886 -0.0934038730 + 2 C -0.0664380592 0.5052044567 -0.2679895321 + 3 N -1.2540847434 -0.0831452348 0.3461753656 + 4 H 1.3626344287 -0.5610565220 0.9551496342 + 5 H 2.0948990992 0.2613823581 -0.4317800327 + 6 H 1.1758884811 -1.2264158574 -0.6585048935 + 7 H -0.2723835832 0.6477114489 -1.3299661373 + 8 H 0.0599166657 1.5023493722 0.1546135562 + 9 H -1.4076129476 -1.0161299126 -0.0177465915 + 10 H -1.1097739148 -0.1867639876 1.3438102445 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152525061 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -50.000 -40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054143 0.071994 0.076077 0.081323 + 0.082541 0.114227 0.135864 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220096 0.298241 0.346849 0.346877 + 0.347442 0.347726 0.348416 0.368677 0.454195 0.454493 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01629970 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01376914 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171932 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.282614 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2284313623 -0.2754380776 -0.0930119622 + 2 C -0.0731714978 0.4938417157 -0.2976453469 + 3 N -1.2443052406 -0.0787392270 0.3614326521 + 4 H 1.2998158434 -0.6316265743 0.9358148373 + 5 H 2.1172651965 0.2771631326 -0.3965657083 + 6 H 1.1889313981 -1.1956588232 -0.6770016356 + 7 H -0.2524019473 0.6500058319 -1.3625348389 + 8 H 0.0199552261 1.4855895387 0.1457855486 + 9 H -1.4055456185 -1.0212353171 0.0265219350 + 10 H -1.0749778691 -0.1555046669 1.3575622595 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0521370947 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525725 + N ( 3) 2.521832 1.460749 + H ( 4) 1.091078 2.161758 2.666112 + H ( 5) 1.089742 2.203349 3.464301 1.808137 + H ( 6) 1.090601 2.142715 2.871671 1.712193 1.763421 + H ( 7) 2.158935 1.091101 2.118255 3.055221 2.586007 2.440056 + H ( 8) 2.149106 1.090352 2.022865 2.597074 2.480554 3.038516 + H ( 9) 2.740134 2.043469 1.013145 2.880554 3.778232 2.693823 + H ( 10) 2.724747 2.040828 1.013331 2.458497 3.668049 3.216622 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745683 + H ( 9) 2.460135 2.886251 + H ( 10) 2.953711 2.315269 1.621861 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0828606077 3.49E-02 + 2 -134.9335909399 1.34E-02 + 3 -135.0983534441 3.99E-03 + 4 -135.1204118733 2.88E-03 + 5 -135.1500621563 2.91E-04 + 6 -135.1503708881 5.86E-05 + 7 -135.1503857731 8.44E-06 + 8 -135.1503861122 3.11E-06 + 9 -135.1503861497 8.80E-07 + 10 -135.1503861537 1.13E-07 + 11 -135.1503861538 2.93E-08 + 12 -135.1503861538 6.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.74 s + SCF energy in the final basis set = -135.1503861538 + Total energy in the final basis set = -135.1503861538 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.426 -0.394 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.119 0.147 0.162 0.178 0.216 + 0.260 0.292 0.304 0.354 0.367 0.371 0.417 0.448 + 0.469 0.485 0.504 0.514 0.523 0.534 0.550 0.586 + 0.600 0.616 0.633 0.673 0.759 0.788 0.822 0.863 + 0.876 0.940 0.974 1.010 1.023 1.049 1.094 1.104 + 1.127 1.150 1.189 1.202 1.223 1.239 1.245 1.299 + 1.310 1.329 1.348 1.370 1.411 1.427 1.463 1.485 + 1.558 1.574 1.610 1.628 1.687 1.749 1.862 1.881 + 2.234 2.272 2.310 2.341 2.418 2.431 2.489 2.551 + 2.613 2.655 2.669 2.686 2.795 2.806 2.833 2.851 + 2.890 2.915 2.942 2.977 2.988 3.013 3.075 3.087 + 3.104 3.118 3.139 3.217 3.227 3.246 3.267 3.300 + 3.328 3.332 3.369 3.408 3.426 3.442 3.466 3.483 + 3.495 3.540 3.546 3.611 3.650 3.653 3.675 3.719 + 3.752 3.789 3.811 3.823 3.854 3.869 3.893 3.921 + 3.956 3.964 4.006 4.039 4.053 4.070 4.109 4.130 + 4.172 4.197 4.206 4.248 4.259 4.317 4.330 4.346 + 4.383 4.462 4.490 4.684 4.697 4.727 4.772 4.808 + 4.837 4.862 4.893 4.920 4.975 5.039 5.114 5.160 + 5.172 5.235 5.269 5.291 5.329 5.364 5.382 5.468 + 5.517 5.551 5.669 5.732 5.775 5.803 5.836 5.878 + 6.032 6.068 6.149 6.725 12.119 12.785 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.986 -0.823 -0.695 -0.570 -0.509 + -0.475 -0.473 -0.426 -0.394 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.119 0.147 0.162 0.178 0.216 + 0.260 0.292 0.304 0.354 0.367 0.371 0.417 0.448 + 0.469 0.485 0.504 0.514 0.523 0.534 0.550 0.586 + 0.600 0.616 0.633 0.673 0.759 0.788 0.822 0.863 + 0.876 0.940 0.974 1.010 1.023 1.049 1.094 1.104 + 1.127 1.150 1.189 1.202 1.223 1.239 1.245 1.299 + 1.310 1.329 1.348 1.370 1.411 1.427 1.463 1.485 + 1.558 1.574 1.610 1.628 1.687 1.749 1.862 1.881 + 2.234 2.272 2.310 2.341 2.418 2.431 2.489 2.551 + 2.613 2.655 2.669 2.686 2.795 2.806 2.833 2.851 + 2.890 2.915 2.942 2.977 2.988 3.013 3.075 3.087 + 3.104 3.118 3.139 3.217 3.227 3.246 3.267 3.300 + 3.328 3.332 3.369 3.408 3.426 3.442 3.466 3.483 + 3.495 3.540 3.546 3.611 3.650 3.653 3.675 3.719 + 3.752 3.789 3.811 3.823 3.854 3.869 3.893 3.921 + 3.956 3.964 4.006 4.039 4.053 4.070 4.109 4.130 + 4.172 4.197 4.206 4.248 4.259 4.317 4.330 4.346 + 4.383 4.462 4.490 4.684 4.697 4.727 4.772 4.808 + 4.837 4.862 4.893 4.920 4.975 5.039 5.114 5.160 + 5.172 5.235 5.269 5.291 5.329 5.364 5.382 5.468 + 5.517 5.551 5.669 5.732 5.775 5.803 5.836 5.878 + 6.032 6.068 6.149 6.725 12.119 12.785 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322362 0.000000 + 2 C -0.127799 0.000000 + 3 N -0.422903 0.000000 + 4 H 0.097820 0.000000 + 5 H 0.102690 0.000000 + 6 H 0.098454 0.000000 + 7 H 0.118661 0.000000 + 8 H 0.111808 0.000000 + 9 H 0.168410 0.000000 + 10 H 0.175220 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9984 Y -0.7578 Z 0.2428 + Tot 1.2767 + Quadrupole Moments (Debye-Ang) + XX -24.4072 XY 2.1225 YY -20.1752 + XZ -0.2412 YZ -0.1120 ZZ -19.1812 + Octopole Moments (Debye-Ang^2) + XXX 4.1999 XXY -2.8862 XYY -2.2312 + YYY -1.6984 XXZ -0.7180 XYZ 0.0207 + YYZ -0.0355 XZZ -2.7412 YZZ -0.5069 + ZZZ 2.8384 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8584 XXXY 13.9266 XXYY -37.0549 + XYYY 8.0985 YYYY -55.8104 XXXZ 12.3143 + XXYZ 0.2202 XYYZ 4.0744 YYYZ 5.7159 + XXZZ -36.4009 XYZZ 2.0459 YYZZ -17.9349 + XZZZ 10.1233 YZZZ 3.0082 ZZZZ -45.4417 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0067017 -0.0040849 0.0020827 -0.0043963 0.0010312 -0.0019552 + 2 0.0129622 -0.0109672 0.0057317 -0.0076638 -0.0003344 0.0001156 + 3 0.0039704 -0.0132624 0.0084059 -0.0021263 -0.0027413 0.0036002 + 7 8 9 10 + 1 0.0040563 -0.0034612 0.0007436 -0.0007180 + 2 0.0025532 -0.0024212 0.0007334 -0.0007094 + 3 -0.0012126 0.0032678 -0.0004526 0.0005509 + Max gradient component = 1.326E-02 + RMS gradient = 5.206E-03 + Gradient time: CPU 6.10 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2284313623 -0.2754380776 -0.0930119622 + 2 C -0.0731714978 0.4938417157 -0.2976453469 + 3 N -1.2443052406 -0.0787392270 0.3614326521 + 4 H 1.2998158434 -0.6316265743 0.9358148373 + 5 H 2.1172651965 0.2771631326 -0.3965657083 + 6 H 1.1889313981 -1.1956588232 -0.6770016356 + 7 H -0.2524019473 0.6500058319 -1.3625348389 + 8 H 0.0199552261 1.4855895387 0.1457855486 + 9 H -1.4055456185 -1.0212353171 0.0265219350 + 10 H -1.0749778691 -0.1555046669 1.3575622595 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150386154 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.149 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951177 0.045009 0.063185 0.071999 0.076124 0.081370 + 0.082749 0.114246 0.144507 0.160000 0.164180 0.220174 + 0.298598 0.346875 0.346914 0.347635 0.348117 0.350583 + 0.368682 0.454248 0.454675 1.054198 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007853 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073044 + Step Taken. Stepsize is 0.088927 + + Maximum Tolerance Cnvgd? + Gradient 0.010230 0.000300 NO + Displacement 0.063901 0.001200 NO + Energy change 0.002139 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076548 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2280529903 -0.2778457380 -0.0908961562 + 2 C -0.0732858819 0.4947587909 -0.2955067843 + 3 N -1.2461767066 -0.0790254577 0.3596178264 + 4 H 1.2983690997 -0.6411759136 0.9352576321 + 5 H 2.1140879472 0.2831103156 -0.3808352411 + 6 H 1.2024229045 -1.1920394224 -0.6893068182 + 7 H -0.2699837788 0.6422855919 -1.3574512944 + 8 H 0.0351850435 1.4922927879 0.1347225022 + 9 H -1.4120260887 -1.0231707223 0.0298273318 + 10 H -1.0726486760 -0.1507926994 1.3549287421 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0117010543 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527176 + N ( 3) 2.522757 1.460852 + H ( 4) 1.090846 2.164848 2.668724 + H ( 5) 1.088023 2.199245 3.459883 1.803276 + H ( 6) 1.092933 2.151232 2.886985 1.718100 1.761350 + H ( 7) 2.166776 1.090037 2.102753 3.059987 2.601266 2.445229 + H ( 8) 2.146445 1.091759 2.039977 2.605413 2.459626 3.040906 + H ( 9) 2.745924 2.049921 1.013745 2.883048 3.782657 2.716802 + H ( 10) 2.720254 2.034552 1.012870 2.457300 3.654646 3.230951 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744197 + H ( 9) 2.450010 2.903959 + H ( 10) 2.937729 2.327215 1.622379 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798610888 3.48E-02 + 2 -134.9341188861 1.34E-02 + 3 -135.0989373061 3.99E-03 + 4 -135.1209431376 2.88E-03 + 5 -135.1505571686 2.90E-04 + 6 -135.1508640275 5.85E-05 + 7 -135.1508788736 8.42E-06 + 8 -135.1508792104 3.09E-06 + 9 -135.1508792475 8.78E-07 + 10 -135.1508792514 1.11E-07 + 11 -135.1508792515 2.82E-08 + 12 -135.1508792515 6.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 26.15 s + SCF energy in the final basis set = -135.1508792515 + Total energy in the final basis set = -135.1508792515 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.426 -0.395 -0.305 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.146 0.162 0.178 0.216 + 0.259 0.292 0.305 0.352 0.366 0.373 0.417 0.448 + 0.468 0.486 0.504 0.514 0.522 0.534 0.549 0.586 + 0.600 0.614 0.632 0.673 0.760 0.786 0.824 0.865 + 0.877 0.937 0.975 1.011 1.022 1.049 1.094 1.104 + 1.127 1.147 1.190 1.203 1.224 1.238 1.247 1.298 + 1.311 1.329 1.347 1.367 1.412 1.425 1.462 1.486 + 1.558 1.574 1.609 1.626 1.687 1.750 1.861 1.879 + 2.230 2.270 2.311 2.343 2.415 2.431 2.489 2.548 + 2.610 2.658 2.670 2.682 2.794 2.807 2.834 2.854 + 2.891 2.913 2.942 2.977 2.988 3.015 3.074 3.081 + 3.103 3.118 3.140 3.215 3.226 3.252 3.268 3.302 + 3.331 3.334 3.363 3.410 3.424 3.441 3.467 3.485 + 3.496 3.539 3.544 3.610 3.650 3.651 3.675 3.718 + 3.752 3.786 3.813 3.818 3.854 3.871 3.894 3.921 + 3.954 3.963 4.006 4.042 4.057 4.071 4.108 4.127 + 4.171 4.192 4.202 4.249 4.260 4.316 4.327 4.349 + 4.381 4.463 4.485 4.688 4.697 4.732 4.769 4.809 + 4.838 4.861 4.890 4.920 4.970 5.036 5.112 5.158 + 5.164 5.232 5.266 5.295 5.326 5.362 5.380 5.458 + 5.515 5.549 5.669 5.740 5.771 5.799 5.833 5.877 + 6.033 6.066 6.145 6.725 12.089 12.778 13.400 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.508 + -0.475 -0.474 -0.426 -0.395 -0.305 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.146 0.162 0.178 0.216 + 0.259 0.292 0.305 0.352 0.366 0.373 0.417 0.448 + 0.468 0.486 0.504 0.514 0.522 0.534 0.549 0.586 + 0.600 0.614 0.632 0.673 0.760 0.786 0.824 0.865 + 0.877 0.937 0.975 1.011 1.022 1.049 1.094 1.104 + 1.127 1.147 1.190 1.203 1.224 1.238 1.247 1.298 + 1.311 1.329 1.347 1.367 1.412 1.425 1.462 1.486 + 1.558 1.574 1.609 1.626 1.687 1.750 1.861 1.879 + 2.230 2.270 2.311 2.343 2.415 2.431 2.489 2.548 + 2.610 2.658 2.670 2.682 2.794 2.807 2.834 2.854 + 2.891 2.913 2.942 2.977 2.988 3.015 3.074 3.081 + 3.103 3.118 3.140 3.215 3.226 3.252 3.268 3.302 + 3.331 3.334 3.363 3.410 3.424 3.441 3.467 3.485 + 3.496 3.539 3.544 3.610 3.650 3.651 3.675 3.718 + 3.752 3.786 3.813 3.818 3.854 3.871 3.894 3.921 + 3.954 3.963 4.006 4.042 4.057 4.071 4.108 4.127 + 4.171 4.192 4.202 4.249 4.260 4.316 4.327 4.349 + 4.381 4.463 4.485 4.688 4.697 4.732 4.769 4.809 + 4.838 4.861 4.890 4.920 4.970 5.036 5.112 5.158 + 5.164 5.232 5.266 5.295 5.326 5.362 5.380 5.458 + 5.515 5.549 5.669 5.740 5.771 5.799 5.833 5.877 + 6.033 6.066 6.145 6.725 12.089 12.778 13.400 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322106 0.000000 + 2 C -0.128263 0.000000 + 3 N -0.423002 0.000000 + 4 H 0.098036 0.000000 + 5 H 0.102632 0.000000 + 6 H 0.098168 0.000000 + 7 H 0.118889 0.000000 + 8 H 0.111868 0.000000 + 9 H 0.169703 0.000000 + 10 H 0.174075 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0003 Y -0.7552 Z 0.2437 + Tot 1.2768 + Quadrupole Moments (Debye-Ang) + XX -24.3922 XY 2.1456 YY -20.1471 + XZ -0.1964 YZ -0.1020 ZZ -19.2163 + Octopole Moments (Debye-Ang^2) + XXX 4.1863 XXY -2.9347 XYY -2.1989 + YYY -1.6392 XXZ -0.7294 XYZ 0.0490 + YYZ -0.0542 XZZ -2.7212 YZZ -0.5301 + ZZZ 2.7891 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2141 XXXY 14.0386 XXYY -37.0189 + XYYY 8.2348 YYYY -55.8609 XXXZ 12.3224 + XXYZ 0.2409 XYYZ 4.0280 YYYZ 5.6664 + XXZZ -36.4598 XYZZ 1.9842 YYZZ -17.9443 + XZZZ 10.1045 YZZZ 3.0593 ZZZZ -45.3948 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0068648 -0.0035018 0.0013873 -0.0037597 -0.0000892 -0.0013125 + 2 0.0133551 -0.0087363 0.0036231 -0.0072550 -0.0008626 -0.0011047 + 3 0.0057067 -0.0111134 0.0056272 -0.0021314 -0.0022661 0.0022115 + 7 8 9 10 + 1 0.0019160 -0.0013620 -0.0003205 0.0001776 + 2 0.0021428 -0.0009190 -0.0001465 -0.0000968 + 3 -0.0001988 0.0023834 -0.0000349 -0.0001842 + Max gradient component = 1.336E-02 + RMS gradient = 4.542E-03 + Gradient time: CPU 6.01 s wall 6.83 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2280529903 -0.2778457380 -0.0908961562 + 2 C -0.0732858819 0.4947587909 -0.2955067843 + 3 N -1.2461767066 -0.0790254577 0.3596178264 + 4 H 1.2983690997 -0.6411759136 0.9352576321 + 5 H 2.1140879472 0.2831103156 -0.3808352411 + 6 H 1.2024229045 -1.1920394224 -0.6893068182 + 7 H -0.2699837788 0.6422855919 -1.3574512944 + 8 H 0.0351850435 1.4922927879 0.1347225022 + 9 H -1.4120260887 -1.0231707223 0.0298273318 + 10 H -1.0726486760 -0.1507926994 1.3549287421 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150879251 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022499 0.045034 0.072002 0.076191 0.081381 0.082776 + 0.114234 0.141267 0.159736 0.160000 0.198203 0.223778 + 0.299622 0.346836 0.346906 0.347604 0.348149 0.364592 + 0.369761 0.454289 0.458653 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00087558 + Step Taken. Stepsize is 0.192515 + + Maximum Tolerance Cnvgd? + Gradient 0.003353 0.000300 NO + Displacement 0.141425 0.001200 NO + Energy change -0.000493 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.153777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2256991923 -0.2875908521 -0.0929951750 + 2 C -0.0723702111 0.4949075634 -0.2883368131 + 3 N -1.2492468943 -0.0743916517 0.3627701088 + 4 H 1.2937888143 -0.6588894842 0.9298701467 + 5 H 2.1080455322 0.2947161984 -0.3474581049 + 6 H 1.2281205563 -1.1813003009 -0.7243546682 + 7 H -0.2937213463 0.6181956007 -1.3477939572 + 8 H 0.0575616254 1.5027330571 0.1120340245 + 9 H -1.4076623035 -1.0205233635 0.0361290110 + 10 H -1.0862181122 -0.1394592343 1.3604931680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9737202729 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528217 + N ( 3) 2.525576 1.460507 + H ( 4) 1.090299 2.163716 2.670257 + H ( 5) 1.087367 2.190385 3.451388 1.789957 + H ( 6) 1.094229 2.165886 2.923087 1.735997 1.759245 + H ( 7) 2.168780 1.089333 2.078157 3.055960 2.621792 2.437799 + H ( 8) 2.147520 1.092196 2.063478 2.621016 2.423824 3.045290 + H ( 9) 2.736504 2.045682 1.013388 2.868343 3.773221 2.748006 + H ( 10) 2.734873 2.036897 1.013047 2.473798 3.648140 3.284538 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742672 + H ( 9) 2.416921 2.918812 + H ( 10) 2.921799 2.358745 1.622819 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0786752321 3.48E-02 + 2 -134.9349220756 1.34E-02 + 3 -135.0996195905 3.98E-03 + 4 -135.1215447790 2.87E-03 + 5 -135.1510903641 2.89E-04 + 6 -135.1513943777 5.84E-05 + 7 -135.1514091460 8.40E-06 + 8 -135.1514094802 3.09E-06 + 9 -135.1514095172 8.72E-07 + 10 -135.1514095211 1.07E-07 + 11 -135.1514095211 2.64E-08 + 12 -135.1514095211 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.23 s + SCF energy in the final basis set = -135.1514095211 + Total energy in the final basis set = -135.1514095211 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.476 -0.473 -0.425 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.146 0.164 0.177 0.218 + 0.259 0.292 0.308 0.349 0.366 0.373 0.417 0.449 + 0.468 0.486 0.505 0.514 0.523 0.534 0.547 0.586 + 0.599 0.614 0.631 0.670 0.762 0.785 0.826 0.871 + 0.878 0.934 0.977 1.012 1.021 1.046 1.095 1.102 + 1.125 1.147 1.192 1.205 1.227 1.237 1.252 1.296 + 1.313 1.328 1.345 1.364 1.410 1.423 1.459 1.490 + 1.561 1.572 1.605 1.625 1.688 1.749 1.856 1.872 + 2.226 2.263 2.317 2.345 2.408 2.434 2.489 2.546 + 2.606 2.661 2.670 2.677 2.794 2.815 2.838 2.857 + 2.890 2.911 2.944 2.975 2.992 3.014 3.061 3.076 + 3.101 3.121 3.143 3.208 3.227 3.260 3.267 3.310 + 3.330 3.334 3.357 3.409 3.425 3.439 3.468 3.495 + 3.496 3.537 3.543 3.607 3.647 3.656 3.679 3.719 + 3.747 3.784 3.810 3.816 3.855 3.880 3.893 3.926 + 3.948 3.963 4.005 4.042 4.063 4.072 4.107 4.122 + 4.166 4.183 4.198 4.250 4.264 4.312 4.322 4.353 + 4.382 4.460 4.478 4.688 4.703 4.744 4.763 4.812 + 4.851 4.863 4.890 4.923 4.962 5.034 5.114 5.136 + 5.163 5.221 5.266 5.304 5.327 5.361 5.374 5.445 + 5.513 5.548 5.670 5.745 5.769 5.802 5.821 5.875 + 6.037 6.066 6.138 6.725 12.043 12.766 13.401 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.507 + -0.476 -0.473 -0.425 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.146 0.164 0.177 0.218 + 0.259 0.292 0.308 0.349 0.366 0.373 0.417 0.449 + 0.468 0.486 0.505 0.514 0.523 0.534 0.547 0.586 + 0.599 0.614 0.631 0.670 0.762 0.785 0.826 0.871 + 0.878 0.934 0.977 1.012 1.021 1.046 1.095 1.102 + 1.125 1.147 1.192 1.205 1.227 1.237 1.252 1.296 + 1.313 1.328 1.345 1.364 1.410 1.423 1.459 1.490 + 1.561 1.572 1.605 1.625 1.688 1.749 1.856 1.872 + 2.226 2.263 2.317 2.345 2.408 2.434 2.489 2.546 + 2.606 2.661 2.670 2.677 2.794 2.815 2.838 2.857 + 2.890 2.911 2.944 2.975 2.992 3.014 3.061 3.076 + 3.101 3.121 3.143 3.208 3.227 3.260 3.267 3.310 + 3.330 3.334 3.357 3.409 3.425 3.439 3.468 3.495 + 3.496 3.537 3.543 3.607 3.647 3.656 3.679 3.719 + 3.747 3.784 3.810 3.816 3.855 3.880 3.893 3.926 + 3.948 3.963 4.005 4.042 4.063 4.072 4.107 4.122 + 4.166 4.183 4.198 4.250 4.264 4.312 4.322 4.353 + 4.382 4.460 4.478 4.688 4.703 4.744 4.763 4.812 + 4.851 4.863 4.890 4.923 4.962 5.034 5.114 5.136 + 5.163 5.221 5.266 5.304 5.327 5.361 5.374 5.445 + 5.513 5.548 5.670 5.745 5.769 5.802 5.821 5.875 + 6.037 6.066 6.138 6.725 12.043 12.766 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321193 0.000000 + 2 C -0.128887 0.000000 + 3 N -0.423184 0.000000 + 4 H 0.097798 0.000000 + 5 H 0.101379 0.000000 + 6 H 0.099273 0.000000 + 7 H 0.118363 0.000000 + 8 H 0.112554 0.000000 + 9 H 0.170726 0.000000 + 10 H 0.173171 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0056 Y -0.7471 Z 0.2551 + Tot 1.2784 + Quadrupole Moments (Debye-Ang) + XX -24.3909 XY 2.1594 YY -20.1210 + XZ -0.1853 YZ -0.0426 ZZ -19.2321 + Octopole Moments (Debye-Ang^2) + XXX 4.2244 XXY -2.9253 XYY -2.1011 + YYY -1.4721 XXZ -0.6472 XYZ 0.1206 + YYZ -0.1178 XZZ -2.7474 YZZ -0.5922 + ZZZ 2.7314 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.9136 XXXY 14.2942 XXYY -37.0301 + XYYY 8.6054 YYYY -55.8221 XXXZ 12.5893 + XXYZ 0.2994 XYYZ 4.0176 YYYZ 5.4891 + XXZZ -36.4207 XYZZ 1.9524 YYZZ -17.9833 + XZZZ 10.1988 YZZZ 3.0916 ZZZZ -45.3864 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0049045 -0.0021394 0.0005272 -0.0028072 -0.0009092 0.0000401 + 2 0.0100516 -0.0053078 0.0013665 -0.0049969 -0.0009995 -0.0015721 + 3 0.0057039 -0.0061082 0.0022526 -0.0017153 -0.0011574 -0.0000796 + 7 8 9 10 + 1 -0.0004516 0.0007660 -0.0002046 0.0002743 + 2 0.0008187 0.0005239 -0.0000642 0.0001797 + 3 0.0008041 0.0005413 -0.0000031 -0.0002383 + Max gradient component = 1.005E-02 + RMS gradient = 3.051E-03 + Gradient time: CPU 5.96 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2256991923 -0.2875908521 -0.0929951750 + 2 C -0.0723702111 0.4949075634 -0.2883368131 + 3 N -1.2492468943 -0.0743916517 0.3627701088 + 4 H 1.2937888143 -0.6588894842 0.9298701467 + 5 H 2.1080455322 0.2947161984 -0.3474581049 + 6 H 1.2281205563 -1.1813003009 -0.7243546682 + 7 H -0.2937213463 0.6181956007 -1.3477939572 + 8 H 0.0575616254 1.5027330571 0.1120340245 + 9 H -1.4076623035 -1.0205233635 0.0361290110 + 10 H -1.0862181122 -0.1394592343 1.3604931680 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151409521 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016559 0.045028 0.072005 0.076141 0.081416 0.083022 + 0.114251 0.148027 0.159986 0.160000 0.161019 0.201555 + 0.224137 0.299652 0.346895 0.346924 0.347680 0.348162 + 0.368742 0.375759 0.454309 0.458729 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00013818 + Step Taken. Stepsize is 0.077227 + + Maximum Tolerance Cnvgd? + Gradient 0.001572 0.000300 NO + Displacement 0.053964 0.001200 NO + Energy change -0.000530 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.063066 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2244124869 -0.2928929070 -0.0960796150 + 2 C -0.0717884952 0.4945975913 -0.2863498335 + 3 N -1.2499552774 -0.0717133841 0.3656222881 + 4 H 1.2927395081 -0.6667804805 0.9259298153 + 5 H 2.1068454756 0.2997366198 -0.3313562711 + 6 H 1.2357870204 -1.1746034831 -0.7410123126 + 7 H -0.2949214878 0.6075405381 -1.3473502907 + 8 H 0.0593091015 1.5049664186 0.1043994717 + 9 H -1.4064716698 -1.0192961249 0.0420881212 + 10 H -1.0919598093 -0.1331572552 1.3644663671 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9553432139 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528555 + N ( 3) 2.526774 1.460771 + H ( 4) 1.090396 2.163413 2.670832 + H ( 5) 1.088693 2.187794 3.448458 1.782608 + H ( 6) 1.092466 2.168572 2.935970 1.743509 1.760750 + H ( 7) 2.164448 1.090076 2.075512 3.051617 2.625923 2.426263 + H ( 8) 2.151733 1.091200 2.065994 2.629210 2.415547 3.046131 + H ( 9) 2.732820 2.044780 1.013452 2.862025 3.771300 2.760235 + H ( 10) 2.743044 2.039613 1.013128 2.482712 3.646309 3.306971 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743109 + H ( 9) 2.410950 2.919640 + H ( 10) 2.921960 2.365721 1.622604 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780310700 3.48E-02 + 2 -134.9350858642 1.34E-02 + 3 -135.0997382353 3.98E-03 + 4 -135.1216339423 2.87E-03 + 5 -135.1511787634 2.89E-04 + 6 -135.1514831847 5.84E-05 + 7 -135.1514979296 8.40E-06 + 8 -135.1514982637 3.09E-06 + 9 -135.1514983007 8.72E-07 + 10 -135.1514983046 1.07E-07 + 11 -135.1514983047 2.61E-08 + 12 -135.1514983046 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.01 s + SCF energy in the final basis set = -135.1514983046 + Total energy in the final basis set = -135.1514983046 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.486 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.669 0.762 0.785 0.828 0.873 + 0.880 0.933 0.978 1.012 1.021 1.045 1.096 1.101 + 1.124 1.148 1.191 1.206 1.228 1.238 1.252 1.295 + 1.313 1.328 1.345 1.365 1.409 1.423 1.458 1.491 + 1.563 1.570 1.603 1.625 1.687 1.749 1.852 1.869 + 2.226 2.259 2.320 2.345 2.406 2.436 2.489 2.546 + 2.605 2.659 2.671 2.676 2.794 2.818 2.840 2.857 + 2.888 2.912 2.945 2.975 2.995 3.014 3.055 3.075 + 3.100 3.122 3.145 3.205 3.227 3.262 3.266 3.311 + 3.329 3.335 3.356 3.407 3.425 3.439 3.469 3.495 + 3.498 3.536 3.543 3.607 3.646 3.658 3.681 3.721 + 3.743 3.784 3.808 3.818 3.856 3.884 3.894 3.927 + 3.945 3.964 4.005 4.041 4.065 4.071 4.106 4.120 + 4.165 4.180 4.198 4.249 4.265 4.312 4.322 4.353 + 4.383 4.458 4.476 4.685 4.704 4.745 4.763 4.813 + 4.854 4.867 4.891 4.923 4.959 5.034 5.116 5.126 + 5.164 5.218 5.267 5.305 5.328 5.362 5.373 5.441 + 5.513 5.547 5.669 5.745 5.766 5.806 5.815 5.874 + 6.037 6.067 6.136 6.725 12.026 12.759 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.486 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.669 0.762 0.785 0.828 0.873 + 0.880 0.933 0.978 1.012 1.021 1.045 1.096 1.101 + 1.124 1.148 1.191 1.206 1.228 1.238 1.252 1.295 + 1.313 1.328 1.345 1.365 1.409 1.423 1.458 1.491 + 1.563 1.570 1.603 1.625 1.687 1.749 1.852 1.869 + 2.226 2.259 2.320 2.345 2.406 2.436 2.489 2.546 + 2.605 2.659 2.671 2.676 2.794 2.818 2.840 2.857 + 2.888 2.912 2.945 2.975 2.995 3.014 3.055 3.075 + 3.100 3.122 3.145 3.205 3.227 3.262 3.266 3.311 + 3.329 3.335 3.356 3.407 3.425 3.439 3.469 3.495 + 3.498 3.536 3.543 3.607 3.646 3.658 3.681 3.721 + 3.743 3.784 3.808 3.818 3.856 3.884 3.894 3.927 + 3.945 3.964 4.005 4.041 4.065 4.071 4.106 4.120 + 4.165 4.180 4.198 4.249 4.265 4.312 4.322 4.353 + 4.383 4.458 4.476 4.685 4.704 4.745 4.763 4.813 + 4.854 4.867 4.891 4.923 4.959 5.034 5.116 5.126 + 5.164 5.218 5.267 5.305 5.328 5.362 5.373 5.441 + 5.513 5.547 5.669 5.745 5.766 5.806 5.815 5.874 + 6.037 6.067 6.136 6.725 12.026 12.759 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320857 0.000000 + 2 C -0.128913 0.000000 + 3 N -0.423472 0.000000 + 4 H 0.097287 0.000000 + 5 H 0.100366 0.000000 + 6 H 0.100747 0.000000 + 7 H 0.117620 0.000000 + 8 H 0.113339 0.000000 + 9 H 0.170706 0.000000 + 10 H 0.173176 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0063 Y -0.7432 Z 0.2617 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.3956 XY 2.1618 YY -20.1136 + XZ -0.1936 YZ -0.0104 ZZ -19.2256 + Octopole Moments (Debye-Ang^2) + XXX 4.2217 XXY -2.9155 XYY -2.0752 + YYY -1.3925 XXZ -0.5713 XYZ 0.1543 + YYZ -0.1319 XZZ -2.7543 YZZ -0.6112 + ZZZ 2.7253 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1265 XXXY 14.4510 XXYY -37.0302 + XYYY 8.7628 YYYY -55.7511 XXXZ 12.8288 + XXYZ 0.3285 XYYZ 4.0307 YYYZ 5.4226 + XXZZ -36.4262 XYZZ 1.9562 YYZZ -18.0062 + XZZZ 10.2909 YZZZ 3.1102 ZZZZ -45.4535 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032289 -0.0013807 0.0005412 -0.0022384 -0.0004135 0.0002303 + 2 0.0065629 -0.0035110 0.0012562 -0.0037910 -0.0004189 -0.0006355 + 3 0.0039434 -0.0040865 0.0020223 -0.0012991 -0.0004857 -0.0002536 + 7 8 9 10 + 1 -0.0004277 0.0005542 -0.0001087 0.0000145 + 2 0.0002579 0.0003558 -0.0001452 0.0000688 + 3 0.0003645 -0.0000228 -0.0000363 -0.0001462 + Max gradient component = 6.563E-03 + RMS gradient = 2.074E-03 + Gradient time: CPU 5.94 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2244124869 -0.2928929070 -0.0960796150 + 2 C -0.0717884952 0.4945975913 -0.2863498335 + 3 N -1.2499552774 -0.0717133841 0.3656222881 + 4 H 1.2927395081 -0.6667804805 0.9259298153 + 5 H 2.1068454756 0.2997366198 -0.3313562711 + 6 H 1.2357870204 -1.1746034831 -0.7410123126 + 7 H -0.2949214878 0.6075405381 -1.3473502907 + 8 H 0.0593091015 1.5049664186 0.1043994717 + 9 H -1.4064716698 -1.0192961249 0.0420881212 + 10 H -1.0919598093 -0.1331572552 1.3644663671 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151498305 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014958 0.044993 0.072016 0.074336 0.081276 0.082370 + 0.114231 0.137266 0.159085 0.159999 0.160000 0.160391 + 0.192057 0.221964 0.299669 0.346606 0.346958 0.347432 + 0.348087 0.353225 0.369170 0.454326 0.457843 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002839 + Step Taken. Stepsize is 0.028578 + + Maximum Tolerance Cnvgd? + Gradient 0.000876 0.000300 NO + Displacement 0.017009 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025761 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2239064321 -0.2952334465 -0.0980076843 + 2 C -0.0718284420 0.4939841607 -0.2861807381 + 3 N -1.2503324173 -0.0702385243 0.3670230293 + 4 H 1.2933257468 -0.6695256734 0.9239758874 + 5 H 2.1067395766 0.3017876250 -0.3243448469 + 6 H 1.2375181585 -1.1719350927 -0.7475231789 + 7 H -0.2926082769 0.6033899543 -1.3484713006 + 8 H 0.0569224269 1.5045884782 0.1028205458 + 9 H -1.4066930493 -1.0182436307 0.0449510349 + 10 H -1.0929533023 -0.1301763177 1.3661149918 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9499722855 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528791 + N ( 3) 2.527595 1.460785 + H ( 4) 1.090580 2.163765 2.671991 + H ( 5) 1.089521 2.187362 3.447655 1.778594 + H ( 6) 1.091174 2.168528 2.940297 1.746264 1.762522 + H ( 7) 2.161250 1.090493 2.077001 3.049511 2.626151 2.419546 + H ( 8) 2.154424 1.090514 2.063686 2.632444 2.414736 3.046419 + H ( 9) 2.731892 2.044100 1.013357 2.860837 3.771349 2.764686 + H ( 10) 2.745676 2.040185 1.013186 2.486104 3.644486 3.314185 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743725 + H ( 9) 2.410914 2.917225 + H ( 10) 2.923636 2.364441 1.622520 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780927152 3.48E-02 + 2 -134.9351448369 1.34E-02 + 3 -135.0997763822 3.98E-03 + 4 -135.1216587119 2.87E-03 + 5 -135.1511940042 2.89E-04 + 6 -135.1514988615 5.83E-05 + 7 -135.1515135843 8.40E-06 + 8 -135.1515139181 3.09E-06 + 9 -135.1515139552 8.71E-07 + 10 -135.1515139591 1.07E-07 + 11 -135.1515139592 2.61E-08 + 12 -135.1515139591 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.72 s + SCF energy in the final basis set = -135.1515139591 + Total energy in the final basis set = -135.1515139591 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.149 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.423 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.869 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.546 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.975 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.807 3.818 3.855 3.885 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.105 4.119 + 4.164 4.178 4.198 4.249 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.684 4.704 4.745 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.217 5.268 5.304 5.328 5.361 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.022 12.758 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.149 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.423 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.869 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.546 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.975 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.807 3.818 3.855 3.885 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.105 4.119 + 4.164 4.178 4.198 4.249 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.684 4.704 4.745 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.217 5.268 5.304 5.328 5.361 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.022 12.758 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320815 0.000000 + 2 C -0.128973 0.000000 + 3 N -0.423440 0.000000 + 4 H 0.096944 0.000000 + 5 H 0.099984 0.000000 + 6 H 0.101544 0.000000 + 7 H 0.117264 0.000000 + 8 H 0.113706 0.000000 + 9 H 0.170508 0.000000 + 10 H 0.173279 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0070 Y -0.7423 Z 0.2644 + Tot 1.2787 + Quadrupole Moments (Debye-Ang) + XX -24.3995 XY 2.1619 YY -20.1147 + XZ -0.1943 YZ 0.0055 ZZ -19.2198 + Octopole Moments (Debye-Ang^2) + XXX 4.2299 XXY -2.9099 XYY -2.0672 + YYY -1.3615 XXZ -0.5315 XYZ 0.1671 + YYZ -0.1316 XZZ -2.7502 YZZ -0.6140 + ZZZ 2.7316 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1992 XXXY 14.5460 XXYY -37.0328 + XYYY 8.8285 YYYY -55.6979 XXXZ 12.9742 + XXYZ 0.3389 XYYZ 4.0396 YYYZ 5.3988 + XXZZ -36.4502 XYZZ 1.9671 YYZZ -18.0126 + XZZZ 10.3432 YZZZ 3.1118 ZZZZ -45.5006 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024949 -0.0012172 0.0005902 -0.0018903 -0.0000248 0.0001201 + 2 0.0047510 -0.0029564 0.0014484 -0.0032581 -0.0000483 -0.0000169 + 3 0.0026307 -0.0035308 0.0022406 -0.0010621 -0.0000311 -0.0000701 + 7 8 9 10 + 1 -0.0000660 0.0000577 0.0000114 -0.0000760 + 2 0.0000398 0.0000449 -0.0000286 0.0000243 + 3 0.0000263 -0.0000539 -0.0000753 -0.0000743 + Max gradient component = 4.751E-03 + RMS gradient = 1.646E-03 + Gradient time: CPU 6.05 s wall 7.17 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2239064321 -0.2952334465 -0.0980076843 + 2 C -0.0718284420 0.4939841607 -0.2861807381 + 3 N -1.2503324173 -0.0702385243 0.3670230293 + 4 H 1.2933257468 -0.6695256734 0.9239758874 + 5 H 2.1067395766 0.3017876250 -0.3243448469 + 6 H 1.2375181585 -1.1719350927 -0.7475231789 + 7 H -0.2926082769 0.6033899543 -1.3484713006 + 8 H 0.0569224269 1.5045884782 0.1028205458 + 9 H -1.4066930493 -1.0182436307 0.0449510349 + 10 H -1.0929533023 -0.1301763177 1.3661149918 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151513959 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015982 0.044639 0.069098 0.072037 0.080581 0.081677 + 0.113964 0.130613 0.158098 0.159999 0.160012 0.160393 + 0.190851 0.221306 0.299682 0.344781 0.346939 0.347332 + 0.348091 0.351692 0.369486 0.454324 0.457551 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003674 + + Maximum Tolerance Cnvgd? + Gradient 0.000199 0.000300 YES + Displacement 0.002466 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003213 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9493174999 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528786 + N ( 3) 2.527694 1.460846 + H ( 4) 1.090646 2.163770 2.672065 + H ( 5) 1.089596 2.187413 3.447655 1.778087 + H ( 6) 1.091008 2.168303 2.940248 1.746300 1.763101 + H ( 7) 2.160820 1.090510 2.077847 3.049338 2.625838 2.419071 + H ( 8) 2.154431 1.090468 2.063011 2.632010 2.414754 3.046307 + H ( 9) 2.732358 2.044190 1.013352 2.861484 3.771887 2.765042 + H ( 10) 2.745336 2.040190 1.013206 2.485586 3.643853 3.313573 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743949 + H ( 9) 2.411672 2.916744 + H ( 10) 2.924255 2.363742 1.622437 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780611173 3.48E-02 + 2 -134.9351392318 1.34E-02 + 3 -135.0997767326 3.98E-03 + 4 -135.1216589214 2.87E-03 + 5 -135.1511943806 2.89E-04 + 6 -135.1514994688 5.83E-05 + 7 -135.1515141889 8.40E-06 + 8 -135.1515145229 3.09E-06 + 9 -135.1515145600 8.71E-07 + 10 -135.1515145638 1.07E-07 + 11 -135.1515145640 2.61E-08 + 12 -135.1515145638 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.32 s + SCF energy in the final basis set = -135.1515145638 + Total energy in the final basis set = -135.1515145638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320805 0.000000 + 2 C -0.128967 0.000000 + 3 N -0.423402 0.000000 + 4 H 0.096870 0.000000 + 5 H 0.099985 0.000000 + 6 H 0.101609 0.000000 + 7 H 0.117264 0.000000 + 8 H 0.113704 0.000000 + 9 H 0.170451 0.000000 + 10 H 0.173291 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0072 Y -0.7428 Z 0.2640 + Tot 1.2790 + Quadrupole Moments (Debye-Ang) + XX -24.3997 XY 2.1639 YY -20.1162 + XZ -0.1915 YZ 0.0058 ZZ -19.2192 + Octopole Moments (Debye-Ang^2) + XXX 4.2304 XXY -2.9111 XYY -2.0661 + YYY -1.3623 XXZ -0.5294 XYZ 0.1689 + YYZ -0.1301 XZZ -2.7477 YZZ -0.6139 + ZZZ 2.7349 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1915 XXXY 14.5595 XXYY -37.0311 + XYYY 8.8278 YYYY -55.6904 XXXZ 13.0004 + XXYZ 0.3382 XYYZ 4.0409 YYYZ 5.4014 + XXZZ -36.4611 XYZZ 1.9704 YYZZ -18.0129 + XZZZ 10.3524 YZZZ 3.1092 ZZZZ -45.5117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024625 -0.0012521 0.0005915 -0.0018460 0.0000201 0.0000549 + 2 0.0046362 -0.0029836 0.0015113 -0.0032257 0.0000057 0.0000384 + 3 0.0024103 -0.0036514 0.0023442 -0.0010253 0.0000587 -0.0000043 + 7 8 9 10 + 1 0.0000479 -0.0000100 0.0000146 -0.0000834 + 2 0.0000380 -0.0000057 -0.0000168 0.0000022 + 3 -0.0000190 0.0000096 -0.0000693 -0.0000535 + Max gradient component = 4.636E-03 + RMS gradient = 1.635E-03 + Gradient time: CPU 5.92 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151514564 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015782 0.034296 0.062917 0.072393 0.079354 0.081491 + 0.114354 0.142270 0.158847 0.159999 0.160142 0.161843 + 0.194171 0.221299 0.300268 0.344771 0.346949 0.347451 + 0.348115 0.357013 0.370269 0.454334 0.457881 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002212 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.001355 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528786 + N ( 3) 2.527694 1.460846 + H ( 4) 1.090646 2.163770 2.672065 + H ( 5) 1.089596 2.187413 3.447655 1.778087 + H ( 6) 1.091008 2.168303 2.940248 1.746300 1.763101 + H ( 7) 2.160820 1.090510 2.077847 3.049338 2.625838 2.419071 + H ( 8) 2.154431 1.090468 2.063011 2.632010 2.414754 3.046307 + H ( 9) 2.732358 2.044190 1.013352 2.861484 3.771887 2.765042 + H ( 10) 2.745336 2.040190 1.013206 2.485586 3.643853 3.313573 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743949 + H ( 9) 2.411672 2.916744 + H ( 10) 2.924255 2.363742 1.622437 + + Final energy is -135.151514563844 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090468 +H 1 1.090510 2 106.187251 +N 1 1.460846 2 107.024868 3 115.384307 0 +H 4 1.013206 1 109.778670 2 62.568124 0 +H 4 1.013352 1 110.105911 2 179.352178 0 +C 1 1.528786 2 109.541745 3 -118.797600 0 +H 7 1.089596 1 112.229498 2 41.238845 0 +H 7 1.090646 1 110.268294 2 -80.848769 0 +H 7 1.091008 1 110.606697 2 161.804826 0 +$end + +PES scan, value: -40.0000 energy: -135.1515145638 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528786 + N ( 3) 2.527694 1.460846 + H ( 4) 1.090646 2.163770 2.672065 + H ( 5) 1.089596 2.187413 3.447655 1.778087 + H ( 6) 1.091008 2.168303 2.940248 1.746300 1.763101 + H ( 7) 2.160820 1.090510 2.077847 3.049338 2.625838 2.419071 + H ( 8) 2.154431 1.090468 2.063011 2.632010 2.414754 3.046307 + H ( 9) 2.732358 2.044190 1.013352 2.861484 3.771887 2.765042 + H ( 10) 2.745336 2.040190 1.013206 2.485586 3.643853 3.313573 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743949 + H ( 9) 2.411672 2.916744 + H ( 10) 2.924255 2.363742 1.622437 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780611179 3.48E-02 + 2 -134.9351392324 1.34E-02 + 3 -135.0997767332 3.98E-03 + 4 -135.1216589220 2.87E-03 + 5 -135.1511943812 2.89E-04 + 6 -135.1514994694 5.83E-05 + 7 -135.1515141896 8.40E-06 + 8 -135.1515145235 3.09E-06 + 9 -135.1515145606 8.71E-07 + 10 -135.1515145645 1.07E-07 + 11 -135.1515145646 2.61E-08 + 12 -135.1515145645 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 24.26 s + SCF energy in the final basis set = -135.1515145645 + Total energy in the final basis set = -135.1515145645 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.473 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.164 0.177 0.218 + 0.259 0.292 0.309 0.348 0.365 0.373 0.417 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.547 0.586 + 0.599 0.614 0.629 0.668 0.762 0.786 0.828 0.874 + 0.881 0.933 0.979 1.011 1.020 1.045 1.096 1.100 + 1.123 1.150 1.191 1.207 1.229 1.238 1.252 1.294 + 1.312 1.327 1.345 1.366 1.408 1.424 1.458 1.491 + 1.564 1.569 1.603 1.625 1.687 1.749 1.850 1.868 + 2.226 2.257 2.322 2.345 2.406 2.437 2.489 2.547 + 2.605 2.658 2.671 2.677 2.794 2.818 2.841 2.858 + 2.887 2.913 2.945 2.976 2.995 3.013 3.054 3.074 + 3.099 3.123 3.145 3.205 3.227 3.263 3.266 3.311 + 3.329 3.335 3.356 3.406 3.426 3.438 3.469 3.495 + 3.498 3.536 3.544 3.608 3.646 3.659 3.681 3.723 + 3.742 3.784 3.806 3.818 3.855 3.886 3.895 3.927 + 3.945 3.964 4.004 4.040 4.065 4.071 4.104 4.119 + 4.165 4.178 4.198 4.248 4.265 4.312 4.322 4.353 + 4.384 4.457 4.476 4.685 4.704 4.744 4.765 4.813 + 4.854 4.871 4.892 4.923 4.959 5.034 5.117 5.122 + 5.164 5.218 5.268 5.304 5.328 5.362 5.373 5.441 + 5.513 5.548 5.670 5.747 5.764 5.807 5.813 5.874 + 6.037 6.067 6.135 6.725 12.023 12.758 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320805 0.000000 + 2 C -0.128967 0.000000 + 3 N -0.423402 0.000000 + 4 H 0.096870 0.000000 + 5 H 0.099985 0.000000 + 6 H 0.101609 0.000000 + 7 H 0.117264 0.000000 + 8 H 0.113704 0.000000 + 9 H 0.170451 0.000000 + 10 H 0.173291 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0072 Y -0.7428 Z 0.2640 + Tot 1.2790 + Quadrupole Moments (Debye-Ang) + XX -24.3997 XY 2.1639 YY -20.1162 + XZ -0.1915 YZ 0.0058 ZZ -19.2192 + Octopole Moments (Debye-Ang^2) + XXX 4.2304 XXY -2.9111 XYY -2.0661 + YYY -1.3623 XXZ -0.5294 XYZ 0.1689 + YYZ -0.1301 XZZ -2.7477 YZZ -0.6139 + ZZZ 2.7349 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1915 XXXY 14.5595 XXYY -37.0311 + XYYY 8.8278 YYYY -55.6904 XXXZ 13.0004 + XXYZ 0.3382 XYYZ 4.0409 YYYZ 5.4014 + XXZZ -36.4611 XYZZ 1.9704 YYZZ -18.0129 + XZZZ 10.3524 YZZZ 3.1092 ZZZZ -45.5117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024625 -0.0012521 0.0005915 -0.0018460 0.0000201 0.0000549 + 2 0.0046362 -0.0029836 0.0015113 -0.0032257 0.0000057 0.0000384 + 3 0.0024103 -0.0036514 0.0023442 -0.0010253 0.0000587 -0.0000043 + 7 8 9 10 + 1 0.0000479 -0.0000100 0.0000146 -0.0000834 + 2 0.0000380 -0.0000057 -0.0000168 0.0000022 + 3 -0.0000190 0.0000096 -0.0000693 -0.0000535 + Max gradient component = 4.636E-03 + RMS gradient = 1.635E-03 + Gradient time: CPU 5.99 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2238610677 -0.2953073462 -0.0983161172 + 2 C -0.0719195651 0.4938263527 -0.2864861430 + 3 N -1.2503641934 -0.0700930192 0.3672210141 + 4 H 1.2934817379 -0.6691908422 0.9238739658 + 5 H 2.1067512456 0.3020628066 -0.3238650260 + 6 H 1.2372318113 -1.1720408898 -0.7475148842 + 7 H -0.2918842406 0.6033414231 -1.3489521224 + 8 H 0.0564826996 1.5042017059 0.1030982893 + 9 H -1.4072908668 -1.0179790717 0.0450887441 + 10 H -1.0923528432 -0.1304235865 1.3662100200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151514564 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -40.000 -30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054101 0.071984 0.075937 0.081282 + 0.082476 0.114452 0.136018 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220105 0.295358 0.346964 0.347381 + 0.347538 0.347586 0.348594 0.368587 0.454158 0.454399 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01697960 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01315419 + Step Taken. Stepsize is 0.171914 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171911 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.279122 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2308215892 -0.2765271939 -0.0944258611 + 2 C -0.0789250054 0.4806686388 -0.3145856619 + 3 N -1.2417535489 -0.0644776952 0.3816045011 + 4 H 1.2378301188 -0.7392899586 0.8931676231 + 5 H 2.1242349116 0.3170729218 -0.2858570679 + 6 H 1.2525678630 -1.1399118146 -0.7610486216 + 7 H -0.2705847145 0.6024775781 -1.3811676417 + 8 H 0.0161639939 1.4866502274 0.0954229486 + 9 H -1.4059698175 -1.0207740390 0.0893468509 + 10 H -1.0603885370 -0.0974911318 1.3779006710 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9928106818 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528807 + N ( 3) 2.526895 1.460834 + H ( 4) 1.090660 2.163518 2.620192 + H ( 5) 1.089584 2.209412 3.452675 1.814308 + H ( 6) 1.091005 2.144407 2.946838 1.702101 1.763070 + H ( 7) 2.163926 1.090490 2.120227 3.041095 2.648834 2.395926 + H ( 8) 2.149472 1.090481 2.017487 2.661517 2.440748 3.026725 + H ( 9) 2.745969 2.044148 1.013353 2.777596 3.793805 2.793777 + H ( 10) 2.729367 2.040110 1.013207 2.434888 3.616874 3.318360 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744794 + H ( 9) 2.467075 2.882651 + H ( 10) 2.954015 2.305042 1.622421 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0797910534 3.48E-02 + 2 -134.9322104310 1.34E-02 + 3 -135.0969511498 3.99E-03 + 4 -135.1189405328 2.87E-03 + 5 -135.1484678701 2.91E-04 + 6 -135.1487757654 5.85E-05 + 7 -135.1487906109 8.47E-06 + 8 -135.1487909523 3.13E-06 + 9 -135.1487909905 8.81E-07 + 10 -135.1487909945 1.15E-07 + 11 -135.1487909946 3.05E-08 + 12 -135.1487909945 7.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.38 s wall 25.34 s + SCF energy in the final basis set = -135.1487909945 + Total energy in the final basis set = -135.1487909945 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.509 + -0.476 -0.473 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.118 0.143 0.161 0.178 0.221 + 0.259 0.292 0.311 0.349 0.366 0.376 0.417 0.449 + 0.469 0.486 0.507 0.514 0.520 0.534 0.544 0.586 + 0.601 0.610 0.626 0.668 0.761 0.786 0.834 0.881 + 0.889 0.928 0.980 1.008 1.022 1.044 1.093 1.102 + 1.117 1.145 1.187 1.207 1.237 1.243 1.259 1.282 + 1.304 1.330 1.351 1.374 1.402 1.423 1.457 1.484 + 1.559 1.571 1.609 1.627 1.687 1.747 1.848 1.873 + 2.217 2.265 2.315 2.350 2.407 2.442 2.495 2.552 + 2.611 2.650 2.667 2.687 2.795 2.816 2.836 2.863 + 2.892 2.902 2.947 2.974 2.993 3.024 3.070 3.071 + 3.101 3.117 3.140 3.209 3.227 3.256 3.268 3.297 + 3.331 3.345 3.368 3.413 3.417 3.441 3.463 3.479 + 3.497 3.540 3.549 3.595 3.646 3.658 3.678 3.715 + 3.745 3.774 3.815 3.826 3.853 3.875 3.896 3.918 + 3.960 3.980 4.013 4.037 4.061 4.069 4.102 4.126 + 4.171 4.185 4.209 4.241 4.263 4.305 4.338 4.346 + 4.389 4.457 4.489 4.675 4.696 4.721 4.782 4.803 + 4.851 4.863 4.896 4.920 4.975 5.043 5.119 5.136 + 5.166 5.214 5.266 5.303 5.328 5.373 5.392 5.461 + 5.509 5.548 5.672 5.735 5.760 5.804 5.835 5.873 + 6.031 6.070 6.143 6.727 12.011 12.750 13.401 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.570 -0.509 + -0.476 -0.473 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.118 0.143 0.161 0.178 0.221 + 0.259 0.292 0.311 0.349 0.366 0.376 0.417 0.449 + 0.469 0.486 0.507 0.514 0.520 0.534 0.544 0.586 + 0.601 0.610 0.626 0.668 0.761 0.786 0.834 0.881 + 0.889 0.928 0.980 1.008 1.022 1.044 1.093 1.102 + 1.117 1.145 1.187 1.207 1.237 1.243 1.259 1.282 + 1.304 1.330 1.351 1.374 1.402 1.423 1.457 1.484 + 1.559 1.571 1.609 1.627 1.687 1.747 1.848 1.873 + 2.217 2.265 2.315 2.350 2.407 2.442 2.495 2.552 + 2.611 2.650 2.667 2.687 2.795 2.816 2.836 2.863 + 2.892 2.902 2.947 2.974 2.993 3.024 3.070 3.071 + 3.101 3.117 3.140 3.209 3.227 3.256 3.268 3.297 + 3.331 3.345 3.368 3.413 3.417 3.441 3.463 3.479 + 3.497 3.540 3.549 3.595 3.646 3.658 3.678 3.715 + 3.745 3.774 3.815 3.826 3.853 3.875 3.896 3.918 + 3.960 3.980 4.013 4.037 4.061 4.069 4.102 4.126 + 4.171 4.185 4.209 4.241 4.263 4.305 4.338 4.346 + 4.389 4.457 4.489 4.675 4.696 4.721 4.782 4.803 + 4.851 4.863 4.896 4.920 4.975 5.043 5.119 5.136 + 5.166 5.214 5.266 5.303 5.328 5.373 5.392 5.461 + 5.509 5.548 5.672 5.735 5.760 5.804 5.835 5.873 + 6.031 6.070 6.143 6.727 12.011 12.750 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323396 0.000000 + 2 C -0.124743 0.000000 + 3 N -0.425181 0.000000 + 4 H 0.096146 0.000000 + 5 H 0.103116 0.000000 + 6 H 0.099435 0.000000 + 7 H 0.118952 0.000000 + 8 H 0.110685 0.000000 + 9 H 0.168749 0.000000 + 10 H 0.176237 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0023 Y -0.7490 Z 0.2632 + Tot 1.2786 + Quadrupole Moments (Debye-Ang) + XX -24.4173 XY 2.1291 YY -20.1408 + XZ -0.2537 YZ -0.1052 ZZ -19.1988 + Octopole Moments (Debye-Ang^2) + XXX 4.2803 XXY -2.7892 XYY -2.1153 + YYY -1.6884 XXZ -0.6251 XYZ 0.0923 + YYZ 0.0941 XZZ -2.8662 YZZ -0.5074 + ZZZ 2.7546 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.7364 XXXY 14.7884 XXYY -36.7927 + XYYY 8.7062 YYYY -55.2168 XXXZ 13.2507 + XXYZ 0.3047 XYYZ 4.2233 YYYZ 5.4443 + XXZZ -36.9660 XYZZ 1.9677 YYZZ -17.9937 + XZZZ 10.4878 YZZZ 3.3469 ZZZZ -46.3239 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0071077 -0.0045435 0.0026460 -0.0046703 0.0011505 -0.0023925 + 2 0.0151141 -0.0127540 0.0064671 -0.0088825 -0.0001637 -0.0002412 + 3 0.0069341 -0.0150892 0.0090476 -0.0038128 -0.0030154 0.0035615 + 7 8 9 10 + 1 0.0040967 -0.0035090 0.0008467 -0.0007322 + 2 0.0026417 -0.0024062 0.0007753 -0.0005505 + 3 -0.0013139 0.0036054 -0.0005144 0.0005972 + Max gradient component = 1.511E-02 + RMS gradient = 5.978E-03 + Gradient time: CPU 6.02 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2308215892 -0.2765271939 -0.0944258611 + 2 C -0.0789250054 0.4806686388 -0.3145856619 + 3 N -1.2417535489 -0.0644776952 0.3816045011 + 4 H 1.2378301188 -0.7392899586 0.8931676231 + 5 H 2.1242349116 0.3170729218 -0.2858570679 + 6 H 1.2525678630 -1.1399118146 -0.7610486216 + 7 H -0.2705847145 0.6024775781 -1.3811676417 + 8 H 0.0161639939 1.4866502274 0.0954229486 + 9 H -1.4059698175 -1.0207740390 0.0893468509 + 10 H -1.0603885370 -0.0974911318 1.3779006710 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148790995 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.150 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953245 0.045006 0.064333 0.071986 0.076099 0.081392 + 0.082710 0.114463 0.145055 0.160000 0.165227 0.220106 + 0.295990 0.347289 0.347393 0.347555 0.348165 0.350708 + 0.368639 0.454272 0.454563 1.052159 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007162 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00076886 + Step Taken. Stepsize is 0.090439 + + Maximum Tolerance Cnvgd? + Gradient 0.009684 0.000300 NO + Displacement 0.065328 0.001200 NO + Energy change 0.002724 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079642 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2310638285 -0.2792411412 -0.0933001447 + 2 C -0.0791857098 0.4810650734 -0.3124189234 + 3 N -1.2444547858 -0.0642259373 0.3803433213 + 4 H 1.2377885098 -0.7484124627 0.8909083513 + 5 H 2.1202725782 0.3223644789 -0.2696177598 + 6 H 1.2689291117 -1.1350968580 -0.7726451565 + 7 H -0.2883926696 0.5946834515 -1.3755657027 + 8 H 0.0315803656 1.4923480492 0.0840422144 + 9 H -1.4150827997 -1.0216156144 0.0931361733 + 10 H -1.0585215755 -0.0934715067 1.3754753673 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9327862340 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.530631 + N ( 3) 2.529577 1.461203 + H ( 4) 1.090336 2.166572 2.624942 + H ( 5) 1.087984 2.205592 3.448665 1.808912 + H ( 6) 1.093358 2.154345 2.965341 1.708188 1.761254 + H ( 7) 2.171796 1.089476 2.105097 3.044674 2.664385 2.404351 + H ( 8) 2.146797 1.091853 2.034449 2.669640 2.420036 3.027939 + H ( 9) 2.754627 2.051133 1.014000 2.783668 3.799554 2.822477 + H ( 10) 2.726539 2.034251 1.012776 2.436553 3.603329 3.334131 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743169 + H ( 9) 2.457425 2.900505 + H ( 10) 2.938517 2.317530 1.622646 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757732199 3.48E-02 + 2 -134.9327006953 1.34E-02 + 3 -135.0975665481 3.98E-03 + 4 -135.1195132336 2.87E-03 + 5 -135.1490018740 2.90E-04 + 6 -135.1493087965 5.84E-05 + 7 -135.1493235957 8.45E-06 + 8 -135.1493239352 3.12E-06 + 9 -135.1493239731 8.79E-07 + 10 -135.1493239770 1.13E-07 + 11 -135.1493239771 2.93E-08 + 12 -135.1493239771 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 26.58 s + SCF energy in the final basis set = -135.1493239771 + Total energy in the final basis set = -135.1493239771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.508 + -0.475 -0.474 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.143 0.161 0.179 0.221 + 0.259 0.292 0.313 0.347 0.365 0.377 0.416 0.449 + 0.469 0.486 0.507 0.513 0.520 0.533 0.543 0.586 + 0.601 0.608 0.625 0.667 0.763 0.785 0.836 0.882 + 0.890 0.925 0.980 1.009 1.020 1.043 1.094 1.102 + 1.116 1.143 1.186 1.209 1.238 1.243 1.260 1.280 + 1.304 1.331 1.349 1.371 1.402 1.421 1.457 1.487 + 1.558 1.571 1.607 1.626 1.687 1.748 1.846 1.872 + 2.214 2.262 2.313 2.354 2.403 2.442 2.495 2.549 + 2.608 2.653 2.667 2.682 2.795 2.818 2.838 2.865 + 2.888 2.905 2.946 2.973 2.994 3.026 3.062 3.068 + 3.098 3.117 3.142 3.206 3.227 3.258 3.270 3.300 + 3.334 3.345 3.362 3.412 3.417 3.441 3.465 3.482 + 3.498 3.540 3.548 3.592 3.644 3.656 3.677 3.713 + 3.744 3.772 3.810 3.827 3.856 3.876 3.895 3.919 + 3.958 3.977 4.014 4.039 4.061 4.071 4.102 4.125 + 4.166 4.179 4.207 4.241 4.264 4.304 4.335 4.348 + 4.388 4.456 4.484 4.674 4.701 4.726 4.777 4.805 + 4.850 4.864 4.896 4.922 4.968 5.040 5.118 5.129 + 5.154 5.212 5.264 5.306 5.327 5.370 5.390 5.451 + 5.507 5.546 5.671 5.741 5.760 5.799 5.831 5.872 + 6.033 6.068 6.138 6.727 11.969 12.741 13.387 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.508 + -0.475 -0.474 -0.426 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.143 0.161 0.179 0.221 + 0.259 0.292 0.313 0.347 0.365 0.377 0.416 0.449 + 0.469 0.486 0.507 0.513 0.520 0.533 0.543 0.586 + 0.601 0.608 0.625 0.667 0.763 0.785 0.836 0.882 + 0.890 0.925 0.980 1.009 1.020 1.043 1.094 1.102 + 1.116 1.143 1.186 1.209 1.238 1.243 1.260 1.280 + 1.304 1.331 1.349 1.371 1.402 1.421 1.457 1.487 + 1.558 1.571 1.607 1.626 1.687 1.748 1.846 1.872 + 2.214 2.262 2.313 2.354 2.403 2.442 2.495 2.549 + 2.608 2.653 2.667 2.682 2.795 2.818 2.838 2.865 + 2.888 2.905 2.946 2.973 2.994 3.026 3.062 3.068 + 3.098 3.117 3.142 3.206 3.227 3.258 3.270 3.300 + 3.334 3.345 3.362 3.412 3.417 3.441 3.465 3.482 + 3.498 3.540 3.548 3.592 3.644 3.656 3.677 3.713 + 3.744 3.772 3.810 3.827 3.856 3.876 3.895 3.919 + 3.958 3.977 4.014 4.039 4.061 4.071 4.102 4.125 + 4.166 4.179 4.207 4.241 4.264 4.304 4.335 4.348 + 4.388 4.456 4.484 4.674 4.701 4.726 4.777 4.805 + 4.850 4.864 4.896 4.922 4.968 5.040 5.118 5.129 + 5.154 5.212 5.264 5.306 5.327 5.370 5.390 5.451 + 5.507 5.546 5.671 5.741 5.760 5.799 5.831 5.872 + 6.033 6.068 6.138 6.727 11.969 12.741 13.387 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323168 0.000000 + 2 C -0.125061 0.000000 + 3 N -0.425191 0.000000 + 4 H 0.096430 0.000000 + 5 H 0.102758 0.000000 + 6 H 0.099430 0.000000 + 7 H 0.119064 0.000000 + 8 H 0.110739 0.000000 + 9 H 0.170016 0.000000 + 10 H 0.174982 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0025 Y -0.7489 Z 0.2635 + Tot 1.2788 + Quadrupole Moments (Debye-Ang) + XX -24.3956 XY 2.1581 YY -20.1167 + XZ -0.2108 YZ -0.0995 ZZ -19.2346 + Octopole Moments (Debye-Ang^2) + XXX 4.2479 XXY -2.8627 XYY -2.0784 + YYY -1.6266 XXZ -0.6409 XYZ 0.1306 + YYZ 0.0795 XZZ -2.8373 YZZ -0.5302 + ZZZ 2.7076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2908 XXXY 14.9343 XXYY -36.7819 + XYYY 8.8628 YYYY -55.2406 XXXZ 13.3011 + XXYZ 0.3250 XYYZ 4.1885 YYYZ 5.3709 + XXZZ -37.0434 XYZZ 1.9207 YYZZ -17.9987 + XZZZ 10.5080 YZZZ 3.3900 ZZZZ -46.3091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0072774 -0.0039449 0.0016536 -0.0040007 0.0001819 -0.0017218 + 2 0.0152643 -0.0103801 0.0043221 -0.0083325 -0.0007006 -0.0013899 + 3 0.0085238 -0.0127694 0.0063946 -0.0037522 -0.0027657 0.0022313 + 7 8 9 10 + 1 0.0020442 -0.0013949 -0.0002285 0.0001336 + 2 0.0022701 -0.0009138 -0.0001214 -0.0000183 + 3 -0.0003308 0.0026496 -0.0000096 -0.0001717 + Max gradient component = 1.526E-02 + RMS gradient = 5.305E-03 + Gradient time: CPU 6.04 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2310638285 -0.2792411412 -0.0933001447 + 2 C -0.0791857098 0.4810650734 -0.3124189234 + 3 N -1.2444547858 -0.0642259373 0.3803433213 + 4 H 1.2377885098 -0.7484124627 0.8909083513 + 5 H 2.1202725782 0.3223644789 -0.2696177598 + 6 H 1.2689291117 -1.1350968580 -0.7726451565 + 7 H -0.2883926696 0.5946834515 -1.3755657027 + 8 H 0.0315803656 1.4923480492 0.0840422144 + 9 H -1.4150827997 -1.0216156144 0.0931361733 + 10 H -1.0585215755 -0.0934715067 1.3754753673 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149323977 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020741 0.045008 0.071989 0.076003 0.081440 0.082660 + 0.114431 0.142798 0.159529 0.160000 0.200987 0.221707 + 0.297456 0.347254 0.347351 0.347528 0.348286 0.362373 + 0.372062 0.454315 0.459363 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00114951 + Step Taken. Stepsize is 0.227994 + + Maximum Tolerance Cnvgd? + Gradient 0.003673 0.000300 NO + Displacement 0.167689 0.001200 NO + Energy change -0.000533 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183361 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2288203957 -0.2915076725 -0.0982507754 + 2 C -0.0786176547 0.4804941536 -0.3053596009 + 3 N -1.2482241080 -0.0577620882 0.3846349874 + 4 H 1.2331822903 -0.7678003058 0.8817849307 + 5 H 2.1092733266 0.3324246227 -0.2277708594 + 6 H 1.3061171933 -1.1197297991 -0.8106319388 + 7 H -0.3177558719 0.5683527004 -1.3637430149 + 8 H 0.0573178050 1.5019342494 0.0569004757 + 9 H -1.4159041165 -1.0164352560 0.1011335374 + 10 H -1.0702124067 -0.0815730716 1.3816599987 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8721790321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532408 + N ( 3) 2.534475 1.460750 + H ( 4) 1.089653 2.165264 2.628439 + H ( 5) 1.086860 2.194268 3.435124 1.791409 + H ( 6) 1.095177 2.175663 3.013486 1.730159 1.758846 + H ( 7) 2.175484 1.088615 2.077165 3.038603 2.690087 2.406765 + H ( 8) 2.147772 1.092269 2.060219 2.686035 2.378931 3.030715 + H ( 9) 2.749517 2.048016 1.013678 2.772886 3.788730 2.872523 + H ( 10) 2.742218 2.035980 1.013072 2.454875 3.587589 3.395711 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740828 + H ( 9) 2.421435 2.917966 + H ( 10) 2.919903 2.352405 1.622719 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0735984454 3.47E-02 + 2 -134.9336997437 1.34E-02 + 3 -135.0984622490 3.98E-03 + 4 -135.1203137176 2.87E-03 + 5 -135.1497171631 2.89E-04 + 6 -135.1500213594 5.82E-05 + 7 -135.1500360631 8.43E-06 + 8 -135.1500363998 3.12E-06 + 9 -135.1500364375 8.72E-07 + 10 -135.1500364415 1.08E-07 + 11 -135.1500364415 2.66E-08 + 12 -135.1500364415 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.14 s + SCF energy in the final basis set = -135.1500364415 + Total energy in the final basis set = -135.1500364415 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.507 + -0.476 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.181 0.222 + 0.259 0.294 0.316 0.341 0.365 0.378 0.416 0.450 + 0.468 0.486 0.507 0.513 0.521 0.533 0.541 0.586 + 0.600 0.608 0.623 0.662 0.767 0.784 0.841 0.887 + 0.895 0.922 0.983 1.009 1.018 1.041 1.095 1.100 + 1.114 1.143 1.181 1.213 1.241 1.246 1.261 1.276 + 1.307 1.331 1.344 1.368 1.395 1.418 1.456 1.495 + 1.559 1.569 1.602 1.625 1.687 1.745 1.839 1.862 + 2.212 2.254 2.314 2.359 2.397 2.448 2.495 2.544 + 2.603 2.654 2.668 2.677 2.796 2.828 2.844 2.863 + 2.877 2.916 2.948 2.973 3.000 3.025 3.042 3.064 + 3.094 3.119 3.148 3.200 3.231 3.257 3.277 3.310 + 3.333 3.346 3.355 3.405 3.422 3.437 3.468 3.491 + 3.500 3.542 3.545 3.588 3.647 3.655 3.675 3.714 + 3.736 3.771 3.802 3.829 3.860 3.882 3.894 3.927 + 3.951 3.972 4.012 4.040 4.063 4.070 4.109 4.122 + 4.156 4.167 4.204 4.241 4.272 4.303 4.328 4.348 + 4.392 4.450 4.476 4.671 4.707 4.735 4.768 4.815 + 4.847 4.885 4.903 4.926 4.955 5.039 5.108 5.124 + 5.134 5.206 5.267 5.309 5.333 5.369 5.383 5.431 + 5.506 5.546 5.669 5.741 5.763 5.803 5.818 5.869 + 6.038 6.068 6.131 6.726 11.891 12.731 13.402 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.695 -0.569 -0.507 + -0.476 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.181 0.222 + 0.259 0.294 0.316 0.341 0.365 0.378 0.416 0.450 + 0.468 0.486 0.507 0.513 0.521 0.533 0.541 0.586 + 0.600 0.608 0.623 0.662 0.767 0.784 0.841 0.887 + 0.895 0.922 0.983 1.009 1.018 1.041 1.095 1.100 + 1.114 1.143 1.181 1.213 1.241 1.246 1.261 1.276 + 1.307 1.331 1.344 1.368 1.395 1.418 1.456 1.495 + 1.559 1.569 1.602 1.625 1.687 1.745 1.839 1.862 + 2.212 2.254 2.314 2.359 2.397 2.448 2.495 2.544 + 2.603 2.654 2.668 2.677 2.796 2.828 2.844 2.863 + 2.877 2.916 2.948 2.973 3.000 3.025 3.042 3.064 + 3.094 3.119 3.148 3.200 3.231 3.257 3.277 3.310 + 3.333 3.346 3.355 3.405 3.422 3.437 3.468 3.491 + 3.500 3.542 3.545 3.588 3.647 3.655 3.675 3.714 + 3.736 3.771 3.802 3.829 3.860 3.882 3.894 3.927 + 3.951 3.972 4.012 4.040 4.063 4.070 4.109 4.122 + 4.156 4.167 4.204 4.241 4.272 4.303 4.328 4.348 + 4.392 4.450 4.476 4.671 4.707 4.735 4.768 4.815 + 4.847 4.885 4.903 4.926 4.955 5.039 5.108 5.124 + 5.134 5.206 5.267 5.309 5.333 5.369 5.383 5.431 + 5.506 5.546 5.669 5.741 5.763 5.803 5.818 5.869 + 6.038 6.068 6.131 6.726 11.891 12.731 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322906 0.000000 + 2 C -0.125362 0.000000 + 3 N -0.424956 0.000000 + 4 H 0.096474 0.000000 + 5 H 0.100913 0.000000 + 6 H 0.101346 0.000000 + 7 H 0.118174 0.000000 + 8 H 0.111620 0.000000 + 9 H 0.171262 0.000000 + 10 H 0.173436 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0054 Y -0.7435 Z 0.2734 + Tot 1.2800 + Quadrupole Moments (Debye-Ang) + XX -24.3847 XY 2.1787 YY -20.0973 + XZ -0.1858 YZ -0.0419 ZZ -19.2478 + Octopole Moments (Debye-Ang^2) + XXX 4.2268 XXY -2.9187 XYY -1.9693 + YYY -1.4176 XXZ -0.5816 XYZ 0.2331 + YYZ 0.0223 XZZ -2.8202 YZZ -0.5955 + ZZZ 2.6640 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2639 XXXY 15.2689 XXYY -36.8056 + XYYY 9.3606 YYYY -55.1897 XXXZ 13.7071 + XXYZ 0.4218 XYYZ 4.1986 YYYZ 5.1176 + XXZZ -36.9955 XYZZ 1.9047 YYZZ -18.0426 + XZZZ 10.6698 YZZZ 3.4171 ZZZZ -46.3777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051788 -0.0023998 0.0005416 -0.0028217 -0.0008683 -0.0000882 + 2 0.0111286 -0.0059926 0.0016500 -0.0054677 -0.0008436 -0.0021528 + 3 0.0077277 -0.0066928 0.0022535 -0.0028450 -0.0016816 -0.0001867 + 7 8 9 10 + 1 -0.0006214 0.0010270 -0.0003040 0.0003560 + 2 0.0009255 0.0005822 -0.0001270 0.0002975 + 3 0.0009443 0.0005029 0.0001867 -0.0002090 + Max gradient component = 1.113E-02 + RMS gradient = 3.484E-03 + Gradient time: CPU 6.02 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2288203957 -0.2915076725 -0.0982507754 + 2 C -0.0786176547 0.4804941536 -0.3053596009 + 3 N -1.2482241080 -0.0577620882 0.3846349874 + 4 H 1.2331822903 -0.7678003058 0.8817849307 + 5 H 2.1092733266 0.3324246227 -0.2277708594 + 6 H 1.3061171933 -1.1197297991 -0.8106319388 + 7 H -0.3177558719 0.5683527004 -1.3637430149 + 8 H 0.0573178050 1.5019342494 0.0569004757 + 9 H -1.4159041165 -1.0164352560 0.1011335374 + 10 H -1.0702124067 -0.0815730716 1.3816599987 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150036441 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014818 0.045014 0.071990 0.075839 0.081500 0.082755 + 0.114458 0.149119 0.159912 0.160000 0.161140 0.206689 + 0.221741 0.297624 0.347335 0.347435 0.347678 0.348305 + 0.367900 0.378535 0.454315 0.459654 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00022108 + Step Taken. Stepsize is 0.105089 + + Maximum Tolerance Cnvgd? + Gradient 0.001997 0.000300 NO + Displacement 0.073985 0.001200 NO + Energy change -0.000712 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083896 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2267326113 -0.2985422031 -0.1030341522 + 2 C -0.0782857673 0.4802188947 -0.3035320793 + 3 N -1.2487176573 -0.0541281585 0.3885922148 + 4 H 1.2306395461 -0.7771183423 0.8760621906 + 5 H 2.1054987068 0.3347417530 -0.2048335153 + 6 H 1.3190533211 -1.1085139793 -0.8310560054 + 7 H -0.3212674947 0.5552288809 -1.3629304208 + 8 H 0.0597482283 1.5047029445 0.0459778792 + 9 H -1.4148118908 -1.0141186173 0.1086354709 + 10 H -1.0745927503 -0.0740736397 1.3864761579 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8540130380 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532887 + N ( 3) 2.535604 1.460984 + H ( 4) 1.089807 2.164630 2.628223 + H ( 5) 1.087953 2.190849 3.428431 1.780434 + H ( 6) 1.092974 2.180576 3.031950 1.741233 1.758874 + H ( 7) 2.170845 1.089491 2.073478 3.032598 2.697962 2.396160 + H ( 8) 2.153079 1.091228 2.063837 2.695688 2.369981 3.030502 + H ( 9) 2.744925 2.046761 1.013679 2.764693 3.782892 2.892395 + H ( 10) 2.750477 2.038626 1.013158 2.463512 3.579438 3.423019 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741177 + H ( 9) 2.413337 2.919369 + H ( 10) 2.919376 2.361398 1.622440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731251038 3.47E-02 + 2 -134.9339844655 1.34E-02 + 3 -135.0986608698 3.97E-03 + 4 -135.1204657168 2.87E-03 + 5 -135.1498590388 2.89E-04 + 6 -135.1501631384 5.82E-05 + 7 -135.1501778152 8.44E-06 + 8 -135.1501781519 3.13E-06 + 9 -135.1501781898 8.70E-07 + 10 -135.1501781937 1.07E-07 + 11 -135.1501781938 2.60E-08 + 12 -135.1501781937 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 26.78 s + SCF energy in the final basis set = -135.1501781937 + Total energy in the final basis set = -135.1501781937 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.473 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.182 0.223 + 0.259 0.294 0.318 0.339 0.365 0.378 0.416 0.450 + 0.468 0.485 0.507 0.513 0.522 0.532 0.540 0.586 + 0.600 0.608 0.622 0.659 0.768 0.784 0.843 0.890 + 0.898 0.921 0.984 1.009 1.017 1.040 1.095 1.098 + 1.114 1.144 1.179 1.216 1.242 1.247 1.257 1.275 + 1.308 1.331 1.342 1.370 1.392 1.417 1.457 1.498 + 1.561 1.568 1.600 1.626 1.687 1.742 1.835 1.859 + 2.212 2.250 2.313 2.361 2.396 2.452 2.495 2.542 + 2.601 2.651 2.670 2.677 2.797 2.831 2.847 2.861 + 2.874 2.921 2.948 2.975 3.004 3.023 3.034 3.062 + 3.093 3.119 3.150 3.198 3.232 3.257 3.280 3.311 + 3.332 3.348 3.354 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.549 3.588 3.647 3.656 3.674 3.717 + 3.731 3.769 3.800 3.831 3.860 3.884 3.896 3.931 + 3.948 3.971 4.009 4.041 4.063 4.071 4.109 4.122 + 4.150 4.163 4.205 4.242 4.275 4.302 4.327 4.348 + 4.395 4.448 4.473 4.666 4.707 4.735 4.772 4.818 + 4.847 4.895 4.906 4.925 4.950 5.039 5.098 5.125 + 5.131 5.207 5.270 5.308 5.335 5.369 5.381 5.424 + 5.507 5.547 5.669 5.741 5.760 5.809 5.812 5.868 + 6.039 6.068 6.129 6.726 11.859 12.727 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.473 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.142 0.161 0.182 0.223 + 0.259 0.294 0.318 0.339 0.365 0.378 0.416 0.450 + 0.468 0.485 0.507 0.513 0.522 0.532 0.540 0.586 + 0.600 0.608 0.622 0.659 0.768 0.784 0.843 0.890 + 0.898 0.921 0.984 1.009 1.017 1.040 1.095 1.098 + 1.114 1.144 1.179 1.216 1.242 1.247 1.257 1.275 + 1.308 1.331 1.342 1.370 1.392 1.417 1.457 1.498 + 1.561 1.568 1.600 1.626 1.687 1.742 1.835 1.859 + 2.212 2.250 2.313 2.361 2.396 2.452 2.495 2.542 + 2.601 2.651 2.670 2.677 2.797 2.831 2.847 2.861 + 2.874 2.921 2.948 2.975 3.004 3.023 3.034 3.062 + 3.093 3.119 3.150 3.198 3.232 3.257 3.280 3.311 + 3.332 3.348 3.354 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.549 3.588 3.647 3.656 3.674 3.717 + 3.731 3.769 3.800 3.831 3.860 3.884 3.896 3.931 + 3.948 3.971 4.009 4.041 4.063 4.071 4.109 4.122 + 4.150 4.163 4.205 4.242 4.275 4.302 4.327 4.348 + 4.395 4.448 4.473 4.666 4.707 4.735 4.772 4.818 + 4.847 4.895 4.906 4.925 4.950 5.039 5.098 5.125 + 5.131 5.207 5.270 5.308 5.335 5.369 5.381 5.424 + 5.507 5.547 5.669 5.741 5.760 5.809 5.812 5.868 + 6.039 6.068 6.129 6.726 11.859 12.727 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323064 0.000000 + 2 C -0.125320 0.000000 + 3 N -0.424964 0.000000 + 4 H 0.096119 0.000000 + 5 H 0.099723 0.000000 + 6 H 0.103203 0.000000 + 7 H 0.117128 0.000000 + 8 H 0.112682 0.000000 + 9 H 0.171336 0.000000 + 10 H 0.173155 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0077 Y -0.7392 Z 0.2790 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.3923 XY 2.1760 YY -20.0969 + XZ -0.1880 YZ -0.0048 ZZ -19.2300 + Octopole Moments (Debye-Ang^2) + XXX 4.2236 XXY -2.9367 XYY -1.9440 + YYY -1.3027 XXZ -0.5137 XYZ 0.2863 + YYZ 0.0118 XZZ -2.7923 YZZ -0.6208 + ZZZ 2.6587 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4631 XXXY 15.4273 XXYY -36.8042 + XYYY 9.5968 YYYY -55.1223 XXXZ 14.0304 + XXYZ 0.4829 XYYZ 4.2234 YYYZ 5.0122 + XXZZ -36.9608 XYZZ 1.9136 YYZZ -18.0782 + XZZZ 10.7840 YZZZ 3.4439 ZZZZ -46.4976 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032514 -0.0014622 0.0005322 -0.0020839 -0.0005641 0.0002431 + 2 0.0067909 -0.0036902 0.0013007 -0.0037762 -0.0003443 -0.0010566 + 3 0.0049259 -0.0040377 0.0018005 -0.0019590 -0.0007134 -0.0003686 + 7 8 9 10 + 1 -0.0006486 0.0008200 -0.0002029 0.0001150 + 2 0.0002791 0.0004407 -0.0001651 0.0002210 + 3 0.0004698 -0.0001707 0.0001669 -0.0001138 + Max gradient component = 6.791E-03 + RMS gradient = 2.196E-03 + Gradient time: CPU 6.08 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2267326113 -0.2985422031 -0.1030341522 + 2 C -0.0782857673 0.4802188947 -0.3035320793 + 3 N -1.2487176573 -0.0541281585 0.3885922148 + 4 H 1.2306395461 -0.7771183423 0.8760621906 + 5 H 2.1054987068 0.3347417530 -0.2048335153 + 6 H 1.3190533211 -1.1085139793 -0.8310560054 + 7 H -0.3212674947 0.5552288809 -1.3629304208 + 8 H 0.0597482283 1.5047029445 0.0459778792 + 9 H -1.4148118908 -1.0141186173 0.1086354709 + 10 H -1.0745927503 -0.0740736397 1.3864761579 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150178194 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013658 0.045008 0.072010 0.074589 0.081302 0.082581 + 0.114448 0.139647 0.159056 0.159915 0.160000 0.160313 + 0.193574 0.221060 0.297515 0.346356 0.347366 0.347641 + 0.348242 0.353202 0.370233 0.454331 0.458366 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004570 + Step Taken. Stepsize is 0.036007 + + Maximum Tolerance Cnvgd? + Gradient 0.001257 0.000300 NO + Displacement 0.021895 0.001200 NO + Energy change -0.000142 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031773 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2256763339 -0.3011073944 -0.1052931808 + 2 C -0.0784720615 0.4799953448 -0.3035386790 + 3 N -1.2487184982 -0.0524647679 0.3904376459 + 4 H 1.2305723564 -0.7800250800 0.8738691300 + 5 H 2.1054760345 0.3340786879 -0.1958503733 + 6 H 1.3206835462 -1.1033686594 -0.8386655931 + 7 H -0.3186633185 0.5501479233 -1.3644324284 + 8 H 0.0560051054 1.5049590755 0.0435168793 + 9 H -1.4136770284 -1.0129253566 0.1118558583 + 10 H -1.0748856168 -0.0708922404 1.3884584816 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8545400856 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.533045 + N ( 3) 2.535784 1.461025 + H ( 4) 1.090021 2.165072 2.628675 + H ( 5) 1.088903 2.191465 3.426919 1.775101 + H ( 6) 1.091093 2.179688 3.035938 1.745121 1.759365 + H ( 7) 2.166807 1.090004 2.075503 3.029767 2.699763 2.387050 + H ( 8) 2.156885 1.090451 2.061123 2.700045 2.372465 3.030022 + H ( 9) 2.742266 2.045516 1.013560 2.761695 3.780680 2.896273 + H ( 10) 2.752613 2.039405 1.013214 2.466335 3.576134 3.429991 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741942 + H ( 9) 2.412816 2.916227 + H ( 10) 2.921638 2.360315 1.622319 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0735248425 3.47E-02 + 2 -134.9340903066 1.34E-02 + 3 -135.0987134587 3.97E-03 + 4 -135.1204998716 2.87E-03 + 5 -135.1498842441 2.89E-04 + 6 -135.1501885682 5.82E-05 + 7 -135.1502032289 8.44E-06 + 8 -135.1502035654 3.13E-06 + 9 -135.1502036034 8.69E-07 + 10 -135.1502036073 1.07E-07 + 11 -135.1502036073 2.60E-08 + 12 -135.1502036072 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 26.20 s + SCF energy in the final basis set = -135.1502036072 + Total energy in the final basis set = -135.1502036072 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.532 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.371 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.006 3.021 3.033 3.061 + 3.094 3.119 3.151 3.198 3.231 3.257 3.282 3.311 + 3.333 3.348 3.355 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.551 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.884 3.898 3.931 + 3.948 3.971 4.007 4.041 4.063 4.072 4.107 4.122 + 4.147 4.163 4.205 4.242 4.277 4.302 4.327 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.775 4.818 + 4.847 4.899 4.908 4.924 4.950 5.040 5.096 5.125 + 5.132 5.209 5.271 5.307 5.335 5.368 5.381 5.423 + 5.507 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.853 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.532 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.371 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.006 3.021 3.033 3.061 + 3.094 3.119 3.151 3.198 3.231 3.257 3.282 3.311 + 3.333 3.348 3.355 3.402 3.423 3.435 3.468 3.492 + 3.499 3.542 3.551 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.884 3.898 3.931 + 3.948 3.971 4.007 4.041 4.063 4.072 4.107 4.122 + 4.147 4.163 4.205 4.242 4.277 4.302 4.327 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.775 4.818 + 4.847 4.899 4.908 4.924 4.950 5.040 5.096 5.125 + 5.132 5.209 5.271 5.307 5.335 5.368 5.381 5.423 + 5.507 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.853 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323289 0.000000 + 2 C -0.125386 0.000000 + 3 N -0.424793 0.000000 + 4 H 0.095893 0.000000 + 5 H 0.099285 0.000000 + 6 H 0.104110 0.000000 + 7 H 0.116647 0.000000 + 8 H 0.113206 0.000000 + 9 H 0.171103 0.000000 + 10 H 0.173224 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0103 Y -0.7379 Z 0.2811 + Tot 1.2823 + Quadrupole Moments (Debye-Ang) + XX -24.4008 XY 2.1686 YY -20.1033 + XZ -0.1880 YZ 0.0135 ZZ -19.2150 + Octopole Moments (Debye-Ang^2) + XXX 4.2516 XXY -2.9392 XYY -1.9444 + YYY -1.2633 XXZ -0.4764 XYZ 0.3034 + YYZ 0.0152 XZZ -2.7709 YZZ -0.6296 + ZZZ 2.6597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4461 XXXY 15.4892 XXYY -36.8103 + XYYY 9.6777 YYYY -55.0737 XXXZ 14.1927 + XXYZ 0.5050 XYYZ 4.2372 YYYZ 4.9824 + XXZZ -36.9558 XYZZ 1.9256 YYZZ -18.0914 + XZZZ 10.8285 YZZZ 3.4534 ZZZZ -46.5594 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023277 -0.0012600 0.0006256 -0.0016552 -0.0000920 0.0000896 + 2 0.0045746 -0.0030717 0.0015140 -0.0030722 -0.0000689 -0.0001335 + 3 0.0030885 -0.0034285 0.0021308 -0.0015154 -0.0001284 -0.0000583 + 7 8 9 10 + 1 -0.0001875 0.0001767 -0.0000186 -0.0000064 + 2 0.0000130 0.0000916 -0.0000121 0.0001650 + 3 0.0000302 -0.0001734 0.0000810 -0.0000265 + Max gradient component = 4.575E-03 + RMS gradient = 1.639E-03 + Gradient time: CPU 6.01 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2256763339 -0.3011073944 -0.1052931808 + 2 C -0.0784720615 0.4799953448 -0.3035386790 + 3 N -1.2487184982 -0.0524647679 0.3904376459 + 4 H 1.2305723564 -0.7800250800 0.8738691300 + 5 H 2.1054760345 0.3340786879 -0.1958503733 + 6 H 1.3206835462 -1.1033686594 -0.8386655931 + 7 H -0.3186633185 0.5501479233 -1.3644324284 + 8 H 0.0560051054 1.5049590755 0.0435168793 + 9 H -1.4136770284 -1.0129253566 0.1118558583 + 10 H -1.0748856168 -0.0708922404 1.3884584816 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150203607 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014913 0.044595 0.071618 0.072725 0.080488 0.082284 + 0.114236 0.127053 0.157296 0.159915 0.160000 0.160285 + 0.188925 0.221043 0.297305 0.343015 0.347366 0.347693 + 0.348299 0.349834 0.370422 0.454358 0.457767 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000186 + Step Taken. Stepsize is 0.004797 + + Maximum Tolerance Cnvgd? + Gradient 0.000230 0.000300 YES + Displacement 0.002537 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004752 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2254944907 -0.3010159985 -0.1054797391 + 2 C -0.0785481990 0.4800336879 -0.3038852532 + 3 N -1.2485906830 -0.0523416768 0.3906675672 + 4 H 1.2305463908 -0.7795423874 0.8739414608 + 5 H 2.1057887544 0.3338034992 -0.1955909008 + 6 H 1.3196591069 -1.1032760911 -0.8386033536 + 7 H -0.3174118391 0.5499975380 -1.3650984776 + 8 H 0.0548731724 1.5047736225 0.0439246654 + 9 H -1.4137710298 -1.0127011854 0.1118986673 + 10 H -1.0740433112 -0.0713334756 1.3885831042 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8570516204 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532948 + N ( 3) 2.535567 1.461105 + H ( 4) 1.090082 2.165072 2.628402 + H ( 5) 1.089052 2.191903 3.427050 1.774680 + H ( 6) 1.090852 2.178939 3.035042 1.745152 1.759734 + H ( 7) 2.165969 1.090011 2.076685 3.029381 2.699331 2.385479 + H ( 8) 2.157209 1.090351 2.060062 2.699858 2.373772 3.029928 + H ( 9) 2.742166 2.045472 1.013552 2.761791 3.780863 2.895393 + H ( 10) 2.751882 2.039477 1.013244 2.465269 3.575622 3.428568 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742280 + H ( 9) 2.413618 2.915341 + H ( 10) 2.922551 2.359380 1.622193 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736386453 3.47E-02 + 2 -134.9340936389 1.34E-02 + 3 -135.0987130980 3.97E-03 + 4 -135.1204990796 2.87E-03 + 5 -135.1498851007 2.89E-04 + 6 -135.1501896583 5.82E-05 + 7 -135.1502043196 8.44E-06 + 8 -135.1502046561 3.13E-06 + 9 -135.1502046941 8.70E-07 + 10 -135.1502046980 1.07E-07 + 11 -135.1502046980 2.60E-08 + 12 -135.1502046979 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.93 s + SCF energy in the final basis set = -135.1502046979 + Total energy in the final basis set = -135.1502046979 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.776 4.818 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.209 5.272 5.307 5.335 5.368 5.381 5.424 + 5.508 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.854 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.508 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.178 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.498 + 1.562 1.568 1.600 1.626 1.687 1.742 1.833 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.664 4.707 4.734 4.776 4.818 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.209 5.272 5.307 5.335 5.368 5.381 5.424 + 5.508 5.548 5.669 5.743 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.854 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323287 0.000000 + 2 C -0.125383 0.000000 + 3 N -0.424741 0.000000 + 4 H 0.095831 0.000000 + 5 H 0.099273 0.000000 + 6 H 0.104165 0.000000 + 7 H 0.116644 0.000000 + 8 H 0.113231 0.000000 + 9 H 0.171014 0.000000 + 10 H 0.173253 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0110 Y -0.7385 Z 0.2803 + Tot 1.2829 + Quadrupole Moments (Debye-Ang) + XX -24.4028 XY 2.1688 YY -20.1057 + XZ -0.1854 YZ 0.0140 ZZ -19.2126 + Octopole Moments (Debye-Ang^2) + XXX 4.2576 XXY -2.9403 XYY -1.9459 + YYY -1.2665 XXZ -0.4754 XYZ 0.3047 + YYZ 0.0170 XZZ -2.7664 YZZ -0.6319 + ZZZ 2.6602 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.3977 XXXY 15.4914 XXYY -36.8082 + XYYY 9.6712 YYYY -55.0676 XXXZ 14.2159 + XXYZ 0.5042 XYYZ 4.2385 YYYZ 4.9887 + XXZZ -36.9617 XYZZ 1.9293 YYZZ -18.0930 + XZZZ 10.8334 YZZZ 3.4519 ZZZZ -46.5698 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022339 -0.0012807 0.0006540 -0.0016181 0.0000060 0.0000002 + 2 0.0044463 -0.0031101 0.0016203 -0.0030419 -0.0000306 -0.0000226 + 3 0.0028493 -0.0036150 0.0022960 -0.0014705 -0.0000468 0.0000219 + 7 8 9 10 + 1 -0.0000168 0.0000383 0.0000070 -0.0000236 + 2 -0.0000105 0.0000100 0.0000113 0.0001278 + 3 -0.0000333 -0.0000840 0.0000765 0.0000060 + Max gradient component = 4.446E-03 + RMS gradient = 1.629E-03 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254944907 -0.3010159985 -0.1054797391 + 2 C -0.0785481990 0.4800336879 -0.3038852532 + 3 N -1.2485906830 -0.0523416768 0.3906675672 + 4 H 1.2305463908 -0.7795423874 0.8739414608 + 5 H 2.1057887544 0.3338034992 -0.1955909008 + 6 H 1.3196591069 -1.1032760911 -0.8386033536 + 7 H -0.3174118391 0.5499975380 -1.3650984776 + 8 H 0.0548731724 1.5047736225 0.0439246654 + 9 H -1.4137710298 -1.0127011854 0.1118986673 + 10 H -1.0740433112 -0.0713334756 1.3885831042 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204698 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014547 0.035104 0.068917 0.073227 0.078686 0.082052 + 0.114593 0.137246 0.158514 0.159931 0.160000 0.160794 + 0.192191 0.221014 0.298370 0.345318 0.347345 0.347588 + 0.348280 0.353610 0.370576 0.454287 0.457918 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002714 + + Maximum Tolerance Cnvgd? + Gradient 0.000059 0.000300 YES + Displacement 0.001758 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002522 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8576837489 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532952 + N ( 3) 2.535530 1.461124 + H ( 4) 1.090099 2.165045 2.628280 + H ( 5) 1.089060 2.192024 3.427099 1.774624 + H ( 6) 1.090840 2.178871 3.034789 1.745036 1.759908 + H ( 7) 2.165906 1.089982 2.076884 3.029352 2.699321 2.385473 + H ( 8) 2.157184 1.090338 2.059779 2.699576 2.374013 3.029996 + H ( 9) 2.742382 2.045420 1.013553 2.762220 3.781098 2.895222 + H ( 10) 2.751215 2.039393 1.013256 2.464277 3.575167 3.427526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742441 + H ( 9) 2.413479 2.915087 + H ( 10) 2.922646 2.359236 1.622129 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736516902 3.47E-02 + 2 -134.9340902970 1.34E-02 + 3 -135.0987136278 3.97E-03 + 4 -135.1204999150 2.87E-03 + 5 -135.1498851388 2.89E-04 + 6 -135.1501898365 5.82E-05 + 7 -135.1502044965 8.44E-06 + 8 -135.1502048330 3.13E-06 + 9 -135.1502048710 8.70E-07 + 10 -135.1502048749 1.07E-07 + 11 -135.1502048749 2.60E-08 + 12 -135.1502048748 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 26.95 s + SCF energy in the final basis set = -135.1502048748 + Total energy in the final basis set = -135.1502048748 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323277 0.000000 + 2 C -0.125402 0.000000 + 3 N -0.424693 0.000000 + 4 H 0.095806 0.000000 + 5 H 0.099288 0.000000 + 6 H 0.104157 0.000000 + 7 H 0.116668 0.000000 + 8 H 0.113230 0.000000 + 9 H 0.170984 0.000000 + 10 H 0.173238 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0112 Y -0.7392 Z 0.2794 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4030 XY 2.1700 YY -20.1070 + XZ -0.1822 YZ 0.0133 ZZ -19.2127 + Octopole Moments (Debye-Ang^2) + XXX 4.2581 XXY -2.9434 XYY -1.9448 + YYY -1.2703 XXZ -0.4803 XYZ 0.3057 + YYZ 0.0166 XZZ -2.7640 YZZ -0.6345 + ZZZ 2.6593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.3810 XXXY 15.4964 XXYY -36.8076 + XYYY 9.6676 YYYY -55.0668 XXXZ 14.2248 + XXYZ 0.5029 XYYZ 4.2384 YYYZ 4.9924 + XXZZ -36.9680 XYZZ 1.9323 YYZZ -18.0935 + XZZZ 10.8358 YZZZ 3.4491 ZZZZ -46.5737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022482 -0.0013044 0.0006516 -0.0016157 0.0000171 -0.0000201 + 2 0.0044666 -0.0031257 0.0016633 -0.0030484 -0.0000263 -0.0000281 + 3 0.0028129 -0.0036928 0.0023278 -0.0014687 -0.0000261 0.0000398 + 7 8 9 10 + 1 0.0000110 0.0000123 0.0000133 -0.0000134 + 2 -0.0000219 -0.0000109 0.0000163 0.0001150 + 3 -0.0000303 -0.0000452 0.0000732 0.0000094 + Max gradient component = 4.467E-03 + RMS gradient = 1.640E-03 + Gradient time: CPU 6.03 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204875 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011503 0.016818 0.071727 0.076006 0.081917 0.083306 + 0.114613 0.148208 0.159901 0.159945 0.160248 0.163235 + 0.196675 0.221578 0.298189 0.346204 0.347234 0.347768 + 0.348400 0.354063 0.372445 0.454137 0.458669 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004627 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.002921 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532952 + N ( 3) 2.535530 1.461124 + H ( 4) 1.090099 2.165045 2.628280 + H ( 5) 1.089060 2.192024 3.427099 1.774624 + H ( 6) 1.090840 2.178871 3.034789 1.745036 1.759908 + H ( 7) 2.165906 1.089982 2.076884 3.029352 2.699321 2.385473 + H ( 8) 2.157184 1.090338 2.059779 2.699576 2.374013 3.029996 + H ( 9) 2.742382 2.045420 1.013553 2.762220 3.781098 2.895222 + H ( 10) 2.751215 2.039393 1.013256 2.464277 3.575167 3.427526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742441 + H ( 9) 2.413479 2.915087 + H ( 10) 2.922646 2.359236 1.622129 + + Final energy is -135.150204874767 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089982 +H 1 1.090338 2 106.101429 +N 1 1.461124 2 108.117720 3 -114.223826 0 +H 4 1.013256 1 109.688086 2 176.420590 0 +H 4 1.013553 1 110.176279 2 -66.865991 0 +C 1 1.532952 2 110.186081 3 118.417987 0 +H 7 1.089060 1 112.336930 2 -85.235353 0 +H 7 1.090099 1 110.111028 2 153.015065 0 +H 7 1.090840 1 111.166652 2 35.498016 0 +$end + +PES scan, value: -30.0000 energy: -135.1502048748 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532952 + N ( 3) 2.535530 1.461124 + H ( 4) 1.090099 2.165045 2.628280 + H ( 5) 1.089060 2.192024 3.427099 1.774624 + H ( 6) 1.090840 2.178871 3.034789 1.745036 1.759908 + H ( 7) 2.165906 1.089982 2.076884 3.029352 2.699321 2.385473 + H ( 8) 2.157184 1.090338 2.059779 2.699576 2.374013 3.029996 + H ( 9) 2.742382 2.045420 1.013553 2.762220 3.781098 2.895222 + H ( 10) 2.751215 2.039393 1.013256 2.464277 3.575167 3.427526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742441 + H ( 9) 2.413479 2.915087 + H ( 10) 2.922646 2.359236 1.622129 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736516913 3.47E-02 + 2 -134.9340902981 1.34E-02 + 3 -135.0987136289 3.97E-03 + 4 -135.1204999161 2.87E-03 + 5 -135.1498851399 2.89E-04 + 6 -135.1501898375 5.82E-05 + 7 -135.1502044975 8.44E-06 + 8 -135.1502048341 3.13E-06 + 9 -135.1502048720 8.70E-07 + 10 -135.1502048759 1.07E-07 + 11 -135.1502048760 2.60E-08 + 12 -135.1502048758 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 24.69 s + SCF energy in the final basis set = -135.1502048758 + Total energy in the final basis set = -135.1502048758 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.182 0.223 + 0.258 0.294 0.318 0.339 0.365 0.377 0.416 0.451 + 0.468 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.768 0.785 0.844 0.890 + 0.900 0.921 0.985 1.009 1.016 1.040 1.095 1.098 + 1.114 1.145 1.179 1.217 1.242 1.247 1.256 1.275 + 1.308 1.331 1.342 1.372 1.391 1.417 1.458 1.497 + 1.562 1.568 1.600 1.626 1.687 1.742 1.834 1.858 + 2.213 2.249 2.314 2.360 2.397 2.454 2.494 2.542 + 2.601 2.649 2.671 2.678 2.798 2.832 2.848 2.860 + 2.873 2.923 2.948 2.976 3.005 3.021 3.033 3.061 + 3.094 3.120 3.151 3.198 3.230 3.257 3.282 3.310 + 3.333 3.348 3.356 3.402 3.423 3.435 3.468 3.491 + 3.499 3.542 3.552 3.588 3.647 3.656 3.674 3.719 + 3.731 3.768 3.800 3.832 3.859 3.885 3.898 3.931 + 3.949 3.971 4.007 4.041 4.064 4.072 4.107 4.122 + 4.147 4.164 4.205 4.242 4.277 4.302 4.328 4.348 + 4.397 4.448 4.473 4.665 4.707 4.734 4.776 4.817 + 4.847 4.899 4.908 4.924 4.951 5.040 5.096 5.125 + 5.132 5.210 5.272 5.307 5.334 5.368 5.380 5.424 + 5.508 5.548 5.669 5.744 5.757 5.808 5.813 5.868 + 6.039 6.068 6.129 6.726 11.855 12.727 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323277 0.000000 + 2 C -0.125402 0.000000 + 3 N -0.424693 0.000000 + 4 H 0.095806 0.000000 + 5 H 0.099288 0.000000 + 6 H 0.104157 0.000000 + 7 H 0.116668 0.000000 + 8 H 0.113230 0.000000 + 9 H 0.170984 0.000000 + 10 H 0.173238 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0112 Y -0.7392 Z 0.2794 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4030 XY 2.1700 YY -20.1070 + XZ -0.1822 YZ 0.0133 ZZ -19.2127 + Octopole Moments (Debye-Ang^2) + XXX 4.2581 XXY -2.9434 XYY -1.9448 + YYY -1.2703 XXZ -0.4803 XYZ 0.3057 + YYZ 0.0166 XZZ -2.7640 YZZ -0.6345 + ZZZ 2.6593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.3810 XXXY 15.4964 XXYY -36.8076 + XYYY 9.6676 YYYY -55.0668 XXXZ 14.2248 + XXYZ 0.5029 XYYZ 4.2384 YYYZ 4.9924 + XXZZ -36.9680 XYZZ 1.9323 YYZZ -18.0935 + XZZZ 10.8358 YZZZ 3.4491 ZZZZ -46.5737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022482 -0.0013044 0.0006516 -0.0016157 0.0000171 -0.0000201 + 2 0.0044666 -0.0031257 0.0016633 -0.0030484 -0.0000263 -0.0000281 + 3 0.0028129 -0.0036928 0.0023278 -0.0014687 -0.0000261 0.0000398 + 7 8 9 10 + 1 0.0000110 0.0000123 0.0000133 -0.0000134 + 2 -0.0000219 -0.0000109 0.0000163 0.0001150 + 3 -0.0000303 -0.0000452 0.0000732 0.0000094 + Max gradient component = 4.467E-03 + RMS gradient = 1.640E-03 + Gradient time: CPU 6.09 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2254732586 -0.3009037743 -0.1054774922 + 2 C -0.0785953166 0.4800716227 -0.3040315459 + 3 N -1.2485563511 -0.0522263558 0.3907588256 + 4 H 1.2305184290 -0.7791563054 0.8740960080 + 5 H 2.1058573299 0.3337934544 -0.1956769136 + 6 H 1.3193860679 -1.1035204071 -0.8382243806 + 7 H -0.3173001872 0.5499537604 -1.3652555209 + 8 H 0.0546658119 1.5047246657 0.0440546364 + 9 H -1.4140963495 -1.0123991321 0.1115558643 + 10 H -1.0733558397 -0.0719399956 1.3885582595 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204876 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -30.000 -20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054037 0.072023 0.075839 0.081193 + 0.082024 0.114840 0.136270 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220122 0.291525 0.347158 0.347736 + 0.348012 0.348148 0.349214 0.368239 0.453828 0.454317 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01697019 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01316263 + Step Taken. Stepsize is 0.171915 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171912 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.276247 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2319588431 -0.2831029178 -0.0983260114 + 2 C -0.0857590415 0.4650665610 -0.3303563745 + 3 N -1.2411343094 -0.0454185652 0.4041210777 + 4 H 1.1827120369 -0.8478106653 0.8328019793 + 5 H 2.1181723108 0.3472361419 -0.1558540512 + 6 H 1.3362669177 -1.0698979765 -0.8466941649 + 7 H -0.2946400964 0.5459701874 -1.3970613660 + 8 H 0.0146136912 1.4864501634 0.0378323063 + 9 H -1.4136760646 -1.0128227154 0.1558068123 + 10 H -1.0445174348 -0.0372726806 1.3980875328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8943413791 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532963 + N ( 3) 2.534785 1.461145 + H ( 4) 1.090101 2.164625 2.588944 + H ( 5) 1.089041 2.213967 3.428220 1.811260 + H ( 6) 1.090863 2.155198 3.042547 1.701061 1.759803 + H ( 7) 2.169004 1.089971 2.118927 3.016204 2.720617 2.360888 + H ( 8) 2.152159 1.090350 2.014371 2.728590 2.400059 3.010659 + H ( 9) 2.756167 2.045452 1.013559 2.688268 3.797479 2.927533 + H ( 10) 2.735330 2.039382 1.013259 2.436610 3.544741 3.431253 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743290 + H ( 9) 2.468497 2.881023 + H ( 10) 2.952176 2.300823 1.622109 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17807 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 7.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0753598769 3.48E-02 + 2 -134.9312643206 1.34E-02 + 3 -135.0959109724 3.98E-03 + 4 -135.1177709785 2.87E-03 + 5 -135.1471466145 2.89E-04 + 6 -135.1474521525 5.84E-05 + 7 -135.1474669445 8.50E-06 + 8 -135.1474672889 3.13E-06 + 9 -135.1474673272 8.82E-07 + 10 -135.1474673312 1.17E-07 + 11 -135.1474673313 3.07E-08 + 12 -135.1474673313 7.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.91 s + SCF energy in the final basis set = -135.1474673313 + Total energy in the final basis set = -135.1474673313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.696 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.117 0.140 0.157 0.183 0.225 + 0.258 0.293 0.320 0.342 0.365 0.379 0.417 0.450 + 0.468 0.485 0.509 0.513 0.519 0.532 0.537 0.587 + 0.602 0.606 0.617 0.660 0.768 0.785 0.849 0.895 + 0.906 0.923 0.986 1.004 1.016 1.041 1.093 1.099 + 1.106 1.144 1.173 1.210 1.238 1.247 1.261 1.285 + 1.302 1.333 1.353 1.377 1.389 1.414 1.453 1.491 + 1.560 1.566 1.606 1.624 1.687 1.740 1.833 1.864 + 2.205 2.254 2.307 2.361 2.401 2.459 2.499 2.550 + 2.606 2.642 2.668 2.685 2.797 2.832 2.840 2.867 + 2.876 2.917 2.944 2.973 3.004 3.033 3.051 3.053 + 3.095 3.117 3.145 3.203 3.227 3.252 3.280 3.295 + 3.335 3.352 3.364 3.405 3.420 3.441 3.465 3.475 + 3.500 3.542 3.556 3.581 3.633 3.662 3.674 3.718 + 3.737 3.755 3.808 3.842 3.853 3.881 3.898 3.915 + 3.959 3.986 4.019 4.036 4.055 4.067 4.102 4.136 + 4.143 4.177 4.205 4.243 4.269 4.297 4.338 4.348 + 4.394 4.456 4.480 4.660 4.699 4.715 4.794 4.809 + 4.841 4.885 4.901 4.932 4.966 5.045 5.096 5.118 + 5.149 5.204 5.261 5.303 5.347 5.381 5.396 5.440 + 5.504 5.551 5.669 5.740 5.747 5.806 5.828 5.867 + 6.031 6.069 6.140 6.725 11.833 12.730 13.418 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.822 -0.696 -0.569 -0.507 + -0.477 -0.473 -0.424 -0.393 -0.305 + -- Virtual -- + 0.066 0.105 0.113 0.117 0.140 0.157 0.183 0.225 + 0.258 0.293 0.320 0.342 0.365 0.379 0.417 0.450 + 0.468 0.485 0.509 0.513 0.519 0.532 0.537 0.587 + 0.602 0.606 0.617 0.660 0.768 0.785 0.849 0.895 + 0.906 0.923 0.986 1.004 1.016 1.041 1.093 1.099 + 1.106 1.144 1.173 1.210 1.238 1.247 1.261 1.285 + 1.302 1.333 1.353 1.377 1.389 1.414 1.453 1.491 + 1.560 1.566 1.606 1.624 1.687 1.740 1.833 1.864 + 2.205 2.254 2.307 2.361 2.401 2.459 2.499 2.550 + 2.606 2.642 2.668 2.685 2.797 2.832 2.840 2.867 + 2.876 2.917 2.944 2.973 3.004 3.033 3.051 3.053 + 3.095 3.117 3.145 3.203 3.227 3.252 3.280 3.295 + 3.335 3.352 3.364 3.405 3.420 3.441 3.465 3.475 + 3.500 3.542 3.556 3.581 3.633 3.662 3.674 3.718 + 3.737 3.755 3.808 3.842 3.853 3.881 3.898 3.915 + 3.959 3.986 4.019 4.036 4.055 4.067 4.102 4.136 + 4.143 4.177 4.205 4.243 4.269 4.297 4.338 4.348 + 4.394 4.456 4.480 4.660 4.699 4.715 4.794 4.809 + 4.841 4.885 4.901 4.932 4.966 5.045 5.096 5.118 + 5.149 5.204 5.261 5.303 5.347 5.381 5.396 5.440 + 5.504 5.551 5.669 5.740 5.747 5.806 5.828 5.867 + 6.031 6.069 6.140 6.725 11.833 12.730 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328033 0.000000 + 2 C -0.121410 0.000000 + 3 N -0.425620 0.000000 + 4 H 0.096531 0.000000 + 5 H 0.103488 0.000000 + 6 H 0.101486 0.000000 + 7 H 0.118738 0.000000 + 8 H 0.110269 0.000000 + 9 H 0.168705 0.000000 + 10 H 0.175846 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0064 Y -0.7436 Z 0.2769 + Tot 1.2816 + Quadrupole Moments (Debye-Ang) + XX -24.4242 XY 2.1459 YY -20.1083 + XZ -0.2402 YZ -0.0648 ZZ -19.2124 + Octopole Moments (Debye-Ang^2) + XXX 4.3289 XXY -2.8038 XYY -1.9720 + YYY -1.6122 XXZ -0.5309 XYZ 0.2589 + YYZ 0.2297 XZZ -2.8973 YZZ -0.4885 + ZZZ 2.5971 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.1504 XXXY 15.8034 XXYY -36.6016 + XYYY 9.5252 YYYY -54.4635 XXXZ 14.4658 + XXYZ 0.4755 XYYZ 4.3752 YYYZ 4.9857 + XXZZ -37.4728 XYZZ 1.9906 YYZZ -18.0905 + XZZZ 10.8847 YZZZ 3.6703 ZZZZ -47.3615 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0066688 -0.0044967 0.0028850 -0.0045382 0.0015085 -0.0027200 + 2 0.0146644 -0.0130015 0.0067394 -0.0084384 0.0003776 -0.0010419 + 3 0.0089506 -0.0148462 0.0085380 -0.0053188 -0.0031063 0.0032826 + 7 8 9 10 + 1 0.0040170 -0.0035581 0.0008457 -0.0006119 + 2 0.0025934 -0.0022125 0.0006657 -0.0003461 + 3 -0.0015548 0.0037523 -0.0004454 0.0007480 + Max gradient component = 1.485E-02 + RMS gradient = 6.019E-03 + Gradient time: CPU 6.00 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2319588431 -0.2831029178 -0.0983260114 + 2 C -0.0857590415 0.4650665610 -0.3303563745 + 3 N -1.2411343094 -0.0454185652 0.4041210777 + 4 H 1.1827120369 -0.8478106653 0.8328019793 + 5 H 2.1181723108 0.3472361419 -0.1558540512 + 6 H 1.3362669177 -1.0698979765 -0.8466941649 + 7 H -0.2946400964 0.5459701874 -1.3970613660 + 8 H 0.0146136912 1.4864501634 0.0378323063 + 9 H -1.4136760646 -1.0128227154 0.1558068123 + 10 H -1.0445174348 -0.0372726806 1.3980875328 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147467331 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.150 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952609 0.045000 0.064082 0.072027 0.076182 0.081319 + 0.082409 0.114840 0.145589 0.160000 0.165054 0.220269 + 0.292183 0.347464 0.347961 0.348013 0.348509 0.351204 + 0.368331 0.453935 0.454479 1.052958 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007416 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079131 + Step Taken. Stepsize is 0.091467 + + Maximum Tolerance Cnvgd? + Gradient 0.009907 0.000300 NO + Displacement 0.066198 0.001200 NO + Energy change 0.002738 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082649 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2325903361 -0.2857883784 -0.0975888521 + 2 C -0.0861879415 0.4648085041 -0.3280832568 + 3 N -1.2447442944 -0.0446521261 0.4031407782 + 4 H 1.1868789345 -0.8572054945 0.8295727269 + 5 H 2.1126854217 0.3510465921 -0.1401839376 + 6 H 1.3537323649 -1.0622652117 -0.8571276318 + 7 H -0.3126027020 0.5377631584 -1.3906587975 + 8 H 0.0307330549 1.4908079019 0.0260177428 + 9 H -1.4248410018 -1.0124585444 0.1594971189 + 10 H -1.0442473192 -0.0336588685 1.3957718494 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8235406689 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.534829 + N ( 3) 2.538910 1.461674 + H ( 4) 1.090062 2.169928 2.599015 + H ( 5) 1.087171 2.209817 3.424049 1.804832 + H ( 6) 1.092928 2.164535 3.062008 1.707292 1.757119 + H ( 7) 2.176669 1.088877 2.103761 3.020565 2.735064 2.370953 + H ( 8) 2.148496 1.091665 2.031428 2.737799 2.379329 3.008065 + H ( 9) 2.766963 2.052327 1.014123 2.700775 3.803031 2.959134 + H ( 10) 2.734536 2.034213 1.012737 2.444736 3.531768 3.447302 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741593 + H ( 9) 2.458301 2.898768 + H ( 10) 2.937009 2.314262 1.622121 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0712023066 3.47E-02 + 2 -134.9317491738 1.34E-02 + 3 -135.0965456778 3.97E-03 + 4 -135.1183608437 2.86E-03 + 5 -135.1476941156 2.89E-04 + 6 -135.1479990234 5.83E-05 + 7 -135.1480137704 8.48E-06 + 8 -135.1480141132 3.13E-06 + 9 -135.1480141511 8.80E-07 + 10 -135.1480141551 1.14E-07 + 11 -135.1480141552 2.95E-08 + 12 -135.1480141552 6.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.08 s + SCF energy in the final basis set = -135.1480141552 + Total energy in the final basis set = -135.1480141552 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.696 -0.568 -0.507 + -0.476 -0.474 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.116 0.140 0.157 0.184 0.225 + 0.258 0.294 0.322 0.340 0.365 0.380 0.417 0.451 + 0.468 0.484 0.509 0.512 0.519 0.531 0.536 0.586 + 0.600 0.605 0.617 0.659 0.771 0.785 0.852 0.893 + 0.908 0.923 0.986 1.004 1.016 1.040 1.094 1.099 + 1.105 1.143 1.170 1.212 1.239 1.245 1.264 1.285 + 1.303 1.333 1.349 1.375 1.387 1.413 1.454 1.494 + 1.558 1.566 1.604 1.624 1.687 1.740 1.830 1.863 + 2.204 2.253 2.304 2.365 2.396 2.460 2.499 2.546 + 2.602 2.645 2.667 2.681 2.797 2.834 2.842 2.862 + 2.877 2.921 2.944 2.973 3.006 3.032 3.048 3.049 + 3.091 3.117 3.146 3.200 3.229 3.251 3.282 3.300 + 3.336 3.352 3.359 3.401 3.421 3.442 3.467 3.477 + 3.501 3.543 3.554 3.581 3.631 3.658 3.670 3.715 + 3.736 3.756 3.803 3.841 3.857 3.880 3.895 3.918 + 3.956 3.982 4.018 4.036 4.055 4.069 4.106 4.136 + 4.140 4.168 4.203 4.244 4.271 4.298 4.337 4.348 + 4.395 4.452 4.475 4.657 4.705 4.717 4.788 4.813 + 4.836 4.892 4.903 4.935 4.959 5.043 5.086 5.115 + 5.138 5.205 5.261 5.301 5.352 5.378 5.393 5.430 + 5.505 5.550 5.667 5.740 5.752 5.803 5.825 5.866 + 6.033 6.067 6.135 6.724 11.791 12.722 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.696 -0.568 -0.507 + -0.476 -0.474 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.116 0.140 0.157 0.184 0.225 + 0.258 0.294 0.322 0.340 0.365 0.380 0.417 0.451 + 0.468 0.484 0.509 0.512 0.519 0.531 0.536 0.586 + 0.600 0.605 0.617 0.659 0.771 0.785 0.852 0.893 + 0.908 0.923 0.986 1.004 1.016 1.040 1.094 1.099 + 1.105 1.143 1.170 1.212 1.239 1.245 1.264 1.285 + 1.303 1.333 1.349 1.375 1.387 1.413 1.454 1.494 + 1.558 1.566 1.604 1.624 1.687 1.740 1.830 1.863 + 2.204 2.253 2.304 2.365 2.396 2.460 2.499 2.546 + 2.602 2.645 2.667 2.681 2.797 2.834 2.842 2.862 + 2.877 2.921 2.944 2.973 3.006 3.032 3.048 3.049 + 3.091 3.117 3.146 3.200 3.229 3.251 3.282 3.300 + 3.336 3.352 3.359 3.401 3.421 3.442 3.467 3.477 + 3.501 3.543 3.554 3.581 3.631 3.658 3.670 3.715 + 3.736 3.756 3.803 3.841 3.857 3.880 3.895 3.918 + 3.956 3.982 4.018 4.036 4.055 4.069 4.106 4.136 + 4.140 4.168 4.203 4.244 4.271 4.298 4.337 4.348 + 4.395 4.452 4.475 4.657 4.705 4.717 4.788 4.813 + 4.836 4.892 4.903 4.935 4.959 5.043 5.086 5.115 + 5.138 5.205 5.261 5.301 5.352 5.378 5.393 5.430 + 5.505 5.550 5.667 5.740 5.752 5.803 5.825 5.866 + 6.033 6.067 6.135 6.724 11.791 12.722 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327984 0.000000 + 2 C -0.121781 0.000000 + 3 N -0.425544 0.000000 + 4 H 0.096961 0.000000 + 5 H 0.103475 0.000000 + 6 H 0.101170 0.000000 + 7 H 0.118910 0.000000 + 8 H 0.110295 0.000000 + 9 H 0.169943 0.000000 + 10 H 0.174555 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0052 Y -0.7454 Z 0.2774 + Tot 1.2818 + Quadrupole Moments (Debye-Ang) + XX -24.3915 XY 2.1785 YY -20.0937 + XZ -0.2013 YZ -0.0661 ZZ -19.2434 + Octopole Moments (Debye-Ang^2) + XXX 4.2898 XXY -2.9036 XYY -1.9309 + YYY -1.5482 XXZ -0.5442 XYZ 0.2964 + YYZ 0.2202 XZZ -2.8582 YZZ -0.5088 + ZZZ 2.5505 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.8780 XXXY 15.9537 XXYY -36.6230 + XYYY 9.7025 YYYY -54.4556 XXXZ 14.5139 + XXYZ 0.4844 XYYZ 4.3586 YYYZ 4.8863 + XXZZ -37.5363 XYZZ 1.9562 YYZZ -18.0869 + XZZZ 10.9198 YZZZ 3.7039 ZZZZ -47.3599 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0067146 -0.0039337 0.0016168 -0.0036436 0.0003757 -0.0018044 + 2 0.0148861 -0.0106863 0.0045416 -0.0079463 -0.0003051 -0.0019074 + 3 0.0102491 -0.0127634 0.0061103 -0.0049535 -0.0028488 0.0019206 + 7 8 9 10 + 1 0.0020102 -0.0013130 -0.0001921 0.0001695 + 2 0.0022995 -0.0008406 -0.0001369 0.0000955 + 3 -0.0004462 0.0027366 0.0001149 -0.0001197 + Max gradient component = 1.489E-02 + RMS gradient = 5.368E-03 + Gradient time: CPU 6.01 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2325903361 -0.2857883784 -0.0975888521 + 2 C -0.0861879415 0.4648085041 -0.3280832568 + 3 N -1.2447442944 -0.0446521261 0.4031407782 + 4 H 1.1868789345 -0.8572054945 0.8295727269 + 5 H 2.1126854217 0.3510465921 -0.1401839376 + 6 H 1.3537323649 -1.0622652117 -0.8571276318 + 7 H -0.3126027020 0.5377631584 -1.3906587975 + 8 H 0.0307330549 1.4908079019 0.0260177428 + 9 H -1.4248410018 -1.0124585444 0.1594971189 + 10 H -1.0442473192 -0.0336588685 1.3957718494 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148014155 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021250 0.045010 0.072027 0.075475 0.081381 0.082240 + 0.114832 0.143185 0.159739 0.160000 0.201232 0.219961 + 0.294090 0.347489 0.347995 0.348024 0.348708 0.361409 + 0.374395 0.454102 0.458667 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00112968 + Step Taken. Stepsize is 0.223595 + + Maximum Tolerance Cnvgd? + Gradient 0.003733 0.000300 NO + Displacement 0.165901 0.001200 NO + Energy change -0.000547 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2305099636 -0.2970140000 -0.1028923620 + 2 C -0.0857005490 0.4645607103 -0.3213784765 + 3 N -1.2477675152 -0.0380806491 0.4075939842 + 4 H 1.1864772800 -0.8760135375 0.8191945801 + 5 H 2.0995526286 0.3541302804 -0.0998016453 + 6 H 1.3887188227 -1.0403273207 -0.8898627295 + 7 H -0.3416259936 0.5116687290 -1.3778544625 + 8 H 0.0548565843 1.4994869855 -0.0023345508 + 9 H -1.4257576529 -1.0063468751 0.1657533773 + 10 H -1.0552667155 -0.0236667900 1.4019400257 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7738510284 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536275 + N ( 3) 2.543522 1.460975 + H ( 4) 1.089690 2.171746 2.607124 + H ( 5) 1.085925 2.199232 3.408201 1.786481 + H ( 6) 1.094014 2.182149 3.104666 1.728808 1.753281 + H ( 7) 2.179704 1.088053 2.076329 3.014596 2.759998 2.375062 + H ( 8) 2.149346 1.092070 2.056450 2.756534 2.345661 3.002924 + H ( 9) 2.762441 2.048565 1.013759 2.695875 3.788038 3.006120 + H ( 10) 2.750275 2.036726 1.012911 2.468097 3.514377 3.501289 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739264 + H ( 9) 2.421247 2.915420 + H ( 10) 2.919439 2.350395 1.622061 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17833 function pairs ( 22331 Cartesian) + Smallest overlap matrix eigenvalue = 7.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0699564879 3.47E-02 + 2 -134.9327367543 1.34E-02 + 3 -135.0974038957 3.97E-03 + 4 -135.1191257177 2.86E-03 + 5 -135.1483941962 2.88E-04 + 6 -135.1486958824 5.82E-05 + 7 -135.1487105605 8.46E-06 + 8 -135.1487109004 3.12E-06 + 9 -135.1487109381 8.74E-07 + 10 -135.1487109421 1.09E-07 + 11 -135.1487109422 2.68E-08 + 12 -135.1487109421 5.82E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.49 s + SCF energy in the final basis set = -135.1487109421 + Total energy in the final basis set = -135.1487109421 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.477 -0.474 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.187 0.226 + 0.258 0.296 0.327 0.334 0.365 0.381 0.416 0.451 + 0.467 0.482 0.509 0.512 0.520 0.531 0.535 0.586 + 0.600 0.605 0.617 0.654 0.778 0.786 0.858 0.890 + 0.913 0.927 0.984 1.005 1.016 1.038 1.094 1.099 + 1.104 1.142 1.164 1.213 1.234 1.244 1.271 1.287 + 1.307 1.335 1.342 1.373 1.380 1.412 1.455 1.503 + 1.558 1.566 1.600 1.624 1.688 1.736 1.827 1.856 + 2.205 2.247 2.300 2.369 2.392 2.468 2.498 2.541 + 2.598 2.643 2.670 2.677 2.800 2.836 2.849 2.852 + 2.878 2.932 2.944 2.975 3.012 3.021 3.043 3.045 + 3.089 3.117 3.149 3.197 3.235 3.249 3.291 3.307 + 3.333 3.350 3.359 3.396 3.425 3.440 3.469 3.483 + 3.503 3.543 3.556 3.580 3.635 3.653 3.663 3.711 + 3.730 3.758 3.798 3.843 3.864 3.881 3.896 3.928 + 3.949 3.975 4.009 4.033 4.056 4.075 4.108 4.132 + 4.139 4.159 4.202 4.247 4.280 4.300 4.332 4.347 + 4.405 4.446 4.468 4.650 4.709 4.722 4.782 4.821 + 4.834 4.906 4.918 4.940 4.946 5.041 5.071 5.100 + 5.134 5.207 5.269 5.302 5.357 5.376 5.384 5.416 + 5.508 5.552 5.666 5.736 5.758 5.807 5.817 5.864 + 6.040 6.066 6.130 6.723 11.720 12.720 13.455 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.477 -0.474 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.187 0.226 + 0.258 0.296 0.327 0.334 0.365 0.381 0.416 0.451 + 0.467 0.482 0.509 0.512 0.520 0.531 0.535 0.586 + 0.600 0.605 0.617 0.654 0.778 0.786 0.858 0.890 + 0.913 0.927 0.984 1.005 1.016 1.038 1.094 1.099 + 1.104 1.142 1.164 1.213 1.234 1.244 1.271 1.287 + 1.307 1.335 1.342 1.373 1.380 1.412 1.455 1.503 + 1.558 1.566 1.600 1.624 1.688 1.736 1.827 1.856 + 2.205 2.247 2.300 2.369 2.392 2.468 2.498 2.541 + 2.598 2.643 2.670 2.677 2.800 2.836 2.849 2.852 + 2.878 2.932 2.944 2.975 3.012 3.021 3.043 3.045 + 3.089 3.117 3.149 3.197 3.235 3.249 3.291 3.307 + 3.333 3.350 3.359 3.396 3.425 3.440 3.469 3.483 + 3.503 3.543 3.556 3.580 3.635 3.653 3.663 3.711 + 3.730 3.758 3.798 3.843 3.864 3.881 3.896 3.928 + 3.949 3.975 4.009 4.033 4.056 4.075 4.108 4.132 + 4.139 4.159 4.202 4.247 4.280 4.300 4.332 4.347 + 4.405 4.446 4.468 4.650 4.709 4.722 4.782 4.821 + 4.834 4.906 4.918 4.940 4.946 5.041 5.071 5.100 + 5.134 5.207 5.269 5.302 5.357 5.376 5.384 5.416 + 5.508 5.552 5.666 5.736 5.758 5.807 5.817 5.864 + 6.040 6.066 6.130 6.723 11.720 12.720 13.455 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327438 0.000000 + 2 C -0.122430 0.000000 + 3 N -0.424967 0.000000 + 4 H 0.097116 0.000000 + 5 H 0.102304 0.000000 + 6 H 0.101970 0.000000 + 7 H 0.118077 0.000000 + 8 H 0.111374 0.000000 + 9 H 0.171082 0.000000 + 10 H 0.172913 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0061 Y -0.7413 Z 0.2860 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.3691 XY 2.1958 YY -20.0940 + XZ -0.1780 YZ -0.0264 ZZ -19.2420 + Octopole Moments (Debye-Ang^2) + XXX 4.2489 XXY -2.9927 XYY -1.8518 + YYY -1.3474 XXZ -0.5104 XYZ 0.3812 + YYZ 0.1805 XZZ -2.8108 YZZ -0.5695 + ZZZ 2.5126 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7479 XXXY 16.1944 XXYY -36.6883 + XYYY 10.2065 YYYY -54.4147 XXXZ 14.8639 + XXYZ 0.5755 XYYZ 4.4050 YYYZ 4.6026 + XXZZ -37.3980 XYZZ 1.9566 YYZZ -18.1336 + XZZZ 11.0504 YZZZ 3.7317 ZZZZ -47.4509 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0043118 -0.0024871 0.0005324 -0.0022808 -0.0009002 0.0002297 + 2 0.0108395 -0.0065886 0.0018999 -0.0052857 -0.0007845 -0.0018645 + 3 0.0087044 -0.0071253 0.0022567 -0.0034662 -0.0016983 -0.0003172 + 7 8 9 10 + 1 -0.0004925 0.0010727 -0.0002566 0.0002706 + 2 0.0011478 0.0003999 -0.0000979 0.0003340 + 3 0.0009590 0.0006465 0.0002772 -0.0002367 + Max gradient component = 1.084E-02 + RMS gradient = 3.554E-03 + Gradient time: CPU 5.98 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2305099636 -0.2970140000 -0.1028923620 + 2 C -0.0857005490 0.4645607103 -0.3213784765 + 3 N -1.2477675152 -0.0380806491 0.4075939842 + 4 H 1.1864772800 -0.8760135375 0.8191945801 + 5 H 2.0995526286 0.3541302804 -0.0998016453 + 6 H 1.3887188227 -1.0403273207 -0.8898627295 + 7 H -0.3416259936 0.5116687290 -1.3778544625 + 8 H 0.0548565843 1.4994869855 -0.0023345508 + 9 H -1.4257576529 -1.0063468751 0.1657533773 + 10 H -1.0552667155 -0.0236667900 1.4019400257 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148710942 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015237 0.045064 0.072027 0.075327 0.081402 0.082532 + 0.114848 0.148442 0.159925 0.160000 0.161321 0.207286 + 0.220878 0.294204 0.347588 0.348010 0.348116 0.348708 + 0.366776 0.380251 0.454108 0.458888 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00020842 + Step Taken. Stepsize is 0.100783 + + Maximum Tolerance Cnvgd? + Gradient 0.001792 0.000300 NO + Displacement 0.072699 0.001200 NO + Energy change -0.000697 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2286229697 -0.3027748151 -0.1072758232 + 2 C -0.0851532039 0.4658565798 -0.3195496350 + 3 N -1.2467984211 -0.0350184206 0.4115731807 + 4 H 1.1824719058 -0.8840225190 0.8133388897 + 5 H 2.0961875723 0.3520847063 -0.0778878942 + 6 H 1.3976400507 -1.0275250452 -0.9063191159 + 7 H -0.3454392978 0.4986203313 -1.3765144800 + 8 H 0.0558322337 1.5040909257 -0.0145764883 + 9 H -1.4217892080 -1.0042114686 0.1710047948 + 10 H -1.0575777481 -0.0187027419 1.4065643120 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7651590784 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536835 + N ( 3) 2.543346 1.461108 + H ( 4) 1.089729 2.170826 2.604530 + H ( 5) 1.087370 2.197633 3.400732 1.776829 + H ( 6) 1.091925 2.184757 3.116884 1.738998 1.754306 + H ( 7) 2.175057 1.089035 2.072312 3.006937 2.769376 2.364007 + H ( 8) 2.156106 1.091245 2.060900 2.767281 2.343966 3.000789 + H ( 9) 2.755746 2.046543 1.013820 2.684998 3.778577 3.018336 + H ( 10) 2.756651 2.039578 1.012955 2.473564 3.505327 3.520688 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739789 + H ( 9) 2.410778 2.917085 + H ( 10) 2.918954 2.361826 1.621877 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693185311 3.47E-02 + 2 -134.9329585358 1.34E-02 + 3 -135.0975764523 3.97E-03 + 4 -135.1192571832 2.86E-03 + 5 -135.1485285516 2.88E-04 + 6 -135.1488299289 5.81E-05 + 7 -135.1488445847 8.46E-06 + 8 -135.1488449242 3.13E-06 + 9 -135.1488449621 8.72E-07 + 10 -135.1488449661 1.08E-07 + 11 -135.1488449661 2.61E-08 + 12 -135.1488449660 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.17 s + SCF energy in the final basis set = -135.1488449660 + Total energy in the final basis set = -135.1488449660 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.188 0.227 + 0.258 0.297 0.329 0.332 0.365 0.381 0.416 0.451 + 0.466 0.482 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.605 0.615 0.652 0.779 0.787 0.860 0.889 + 0.916 0.930 0.983 1.006 1.016 1.038 1.093 1.098 + 1.105 1.142 1.163 1.209 1.231 1.245 1.274 1.288 + 1.309 1.335 1.340 1.374 1.379 1.412 1.456 1.505 + 1.558 1.566 1.598 1.625 1.688 1.733 1.825 1.851 + 2.206 2.244 2.299 2.371 2.393 2.473 2.498 2.538 + 2.597 2.641 2.671 2.677 2.802 2.833 2.850 2.852 + 2.878 2.936 2.945 2.977 3.014 3.017 3.041 3.044 + 3.090 3.115 3.151 3.197 3.234 3.249 3.296 3.308 + 3.331 3.349 3.359 3.396 3.426 3.438 3.469 3.483 + 3.502 3.543 3.561 3.578 3.638 3.652 3.661 3.708 + 3.731 3.757 3.798 3.845 3.864 3.881 3.898 3.933 + 3.947 3.974 4.002 4.031 4.058 4.077 4.105 4.130 + 4.139 4.158 4.203 4.248 4.283 4.300 4.331 4.346 + 4.409 4.445 4.466 4.644 4.708 4.723 4.786 4.822 + 4.834 4.906 4.928 4.939 4.942 5.039 5.069 5.094 + 5.136 5.211 5.273 5.301 5.352 5.376 5.382 5.414 + 5.508 5.554 5.666 5.736 5.754 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.691 12.720 13.477 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.188 0.227 + 0.258 0.297 0.329 0.332 0.365 0.381 0.416 0.451 + 0.466 0.482 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.605 0.615 0.652 0.779 0.787 0.860 0.889 + 0.916 0.930 0.983 1.006 1.016 1.038 1.093 1.098 + 1.105 1.142 1.163 1.209 1.231 1.245 1.274 1.288 + 1.309 1.335 1.340 1.374 1.379 1.412 1.456 1.505 + 1.558 1.566 1.598 1.625 1.688 1.733 1.825 1.851 + 2.206 2.244 2.299 2.371 2.393 2.473 2.498 2.538 + 2.597 2.641 2.671 2.677 2.802 2.833 2.850 2.852 + 2.878 2.936 2.945 2.977 3.014 3.017 3.041 3.044 + 3.090 3.115 3.151 3.197 3.234 3.249 3.296 3.308 + 3.331 3.349 3.359 3.396 3.426 3.438 3.469 3.483 + 3.502 3.543 3.561 3.578 3.638 3.652 3.661 3.708 + 3.731 3.757 3.798 3.845 3.864 3.881 3.898 3.933 + 3.947 3.974 4.002 4.031 4.058 4.077 4.105 4.130 + 4.139 4.158 4.203 4.248 4.283 4.300 4.331 4.346 + 4.409 4.445 4.466 4.644 4.708 4.723 4.786 4.822 + 4.834 4.906 4.928 4.939 4.942 5.039 5.069 5.094 + 5.136 5.211 5.273 5.301 5.352 5.376 5.382 5.414 + 5.508 5.554 5.666 5.736 5.754 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.691 12.720 13.477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327202 0.000000 + 2 C -0.122703 0.000000 + 3 N -0.424798 0.000000 + 4 H 0.096781 0.000000 + 5 H 0.101301 0.000000 + 6 H 0.103269 0.000000 + 7 H 0.116997 0.000000 + 8 H 0.112640 0.000000 + 9 H 0.171148 0.000000 + 10 H 0.172566 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0087 Y -0.7371 Z 0.2891 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.3839 XY 2.1885 YY -20.0978 + XZ -0.1756 YZ 0.0010 ZZ -19.2205 + Octopole Moments (Debye-Ang^2) + XXX 4.2289 XXY -3.0077 XYY -1.8532 + YYY -1.2530 XXZ -0.4711 XYZ 0.4228 + YYZ 0.1726 XZZ -2.7739 YZZ -0.6037 + ZZZ 2.5024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7376 XXXY 16.2687 XXYY -36.7048 + XYYY 10.4060 YYYY -54.4019 XXXZ 15.1388 + XXYZ 0.6353 XYYZ 4.4380 YYYZ 4.5034 + XXZZ -37.3116 XYZZ 1.9749 YYZZ -18.1865 + XZZZ 11.1229 YZZZ 3.7693 ZZZZ -47.5786 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026202 -0.0016001 0.0006055 -0.0017471 -0.0004567 0.0004260 + 2 0.0067260 -0.0042871 0.0015197 -0.0037540 -0.0003786 -0.0006949 + 3 0.0057262 -0.0045124 0.0018685 -0.0024882 -0.0006908 -0.0003677 + 7 8 9 10 + 1 -0.0005399 0.0008181 -0.0001344 0.0000084 + 2 0.0004733 0.0003505 -0.0001969 0.0002420 + 3 0.0004609 -0.0000149 0.0001868 -0.0001685 + Max gradient component = 6.726E-03 + RMS gradient = 2.302E-03 + Gradient time: CPU 6.01 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2286229697 -0.3027748151 -0.1072758232 + 2 C -0.0851532039 0.4658565798 -0.3195496350 + 3 N -1.2467984211 -0.0350184206 0.4115731807 + 4 H 1.1824719058 -0.8840225190 0.8133388897 + 5 H 2.0961875723 0.3520847063 -0.0778878942 + 6 H 1.3976400507 -1.0275250452 -0.9063191159 + 7 H -0.3454392978 0.4986203313 -1.3765144800 + 8 H 0.0558322337 1.5040909257 -0.0145764883 + 9 H -1.4217892080 -1.0042114686 0.1710047948 + 10 H -1.0575777481 -0.0187027419 1.4065643120 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148844966 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013670 0.045122 0.072041 0.075041 0.081244 0.081945 + 0.114847 0.140769 0.158818 0.159941 0.160000 0.160246 + 0.192209 0.220373 0.294170 0.347075 0.347955 0.348214 + 0.348666 0.353960 0.371417 0.454135 0.457825 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004207 + Step Taken. Stepsize is 0.036471 + + Maximum Tolerance Cnvgd? + Gradient 0.001119 0.000300 NO + Displacement 0.023547 0.001200 NO + Energy change -0.000134 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.029706 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2279302960 -0.3048742282 -0.1094203371 + 2 C -0.0850254513 0.4665045576 -0.3192998970 + 3 N -1.2460423392 -0.0333951786 0.4136074690 + 4 H 1.1808392717 -0.8862580428 0.8111925061 + 5 H 2.0958661948 0.3506397219 -0.0691379967 + 6 H 1.3980367136 -1.0228472232 -0.9122977309 + 7 H -0.3434129397 0.4930301600 -1.3774460631 + 8 H 0.0520522719 1.5055904764 -0.0180460096 + 9 H -1.4198617686 -1.0025653640 0.1726038449 + 10 H -1.0563853961 -0.0174273462 1.4086019550 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7670807613 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537182 + N ( 3) 2.543187 1.461168 + H ( 4) 1.089841 2.170344 2.602922 + H ( 5) 1.088409 2.198248 3.398364 1.772617 + H ( 6) 1.090428 2.183870 3.119005 1.742484 1.756232 + H ( 7) 2.171097 1.089560 2.073581 3.002652 2.771647 2.355185 + H ( 8) 2.160745 1.090525 2.059090 2.771775 2.348126 3.000726 + H ( 9) 2.752656 2.044975 1.013700 2.680479 3.774910 3.019598 + H ( 10) 2.757737 2.040435 1.013034 2.473245 3.500840 3.524434 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740586 + H ( 9) 2.407946 2.914399 + H ( 10) 2.920781 2.362952 1.621821 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693578912 3.47E-02 + 2 -134.9330317895 1.34E-02 + 3 -135.0976302338 3.97E-03 + 4 -135.1192894710 2.86E-03 + 5 -135.1485518199 2.88E-04 + 6 -135.1488536649 5.81E-05 + 7 -135.1488682901 8.46E-06 + 8 -135.1488686292 3.13E-06 + 9 -135.1488686673 8.71E-07 + 10 -135.1488686712 1.08E-07 + 11 -135.1488686713 2.61E-08 + 12 -135.1488686711 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 28.78 s + SCF energy in the final basis set = -135.1488686711 + Total energy in the final basis set = -135.1488686711 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.142 1.163 1.207 1.230 1.245 1.276 1.289 + 1.309 1.335 1.340 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.640 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.233 3.250 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.660 3.706 + 3.732 3.756 3.799 3.846 3.863 3.881 3.899 3.933 + 3.947 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.301 4.331 4.345 + 4.410 4.446 4.466 4.642 4.707 4.722 4.789 4.821 + 4.835 4.906 4.930 4.936 4.944 5.039 5.069 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.554 5.667 5.737 5.752 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.684 12.722 13.484 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.586 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.142 1.163 1.207 1.230 1.245 1.276 1.289 + 1.309 1.335 1.340 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.640 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.233 3.250 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.660 3.706 + 3.732 3.756 3.799 3.846 3.863 3.881 3.899 3.933 + 3.947 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.301 4.331 4.345 + 4.410 4.446 4.466 4.642 4.707 4.722 4.789 4.821 + 4.835 4.906 4.930 4.936 4.944 5.039 5.069 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.554 5.667 5.737 5.752 5.808 5.815 5.863 + 6.040 6.066 6.129 6.722 11.684 12.722 13.484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327135 0.000000 + 2 C -0.122932 0.000000 + 3 N -0.424585 0.000000 + 4 H 0.096489 0.000000 + 5 H 0.100942 0.000000 + 6 H 0.103963 0.000000 + 7 H 0.116457 0.000000 + 8 H 0.113298 0.000000 + 9 H 0.170951 0.000000 + 10 H 0.172552 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0108 Y -0.7369 Z 0.2888 + Tot 1.2838 + Quadrupole Moments (Debye-Ang) + XX -24.3977 XY 2.1829 YY -20.1038 + XZ -0.1693 YZ 0.0155 ZZ -19.2068 + Octopole Moments (Debye-Ang^2) + XXX 4.2228 XXY -3.0110 XYY -1.8608 + YYY -1.2243 XXZ -0.4553 XYZ 0.4385 + YYZ 0.1711 XZZ -2.7505 YZZ -0.6228 + ZZZ 2.4976 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6490 XXXY 16.3176 XXYY -36.7145 + XYYY 10.4700 YYYY -54.3844 XXXZ 15.2963 + XXYZ 0.6564 XYYZ 4.4545 YYYZ 4.4766 + XXZZ -37.2957 XYZZ 1.9950 YYZZ -18.2110 + XZZZ 11.1569 YZZZ 3.7781 ZZZZ -47.6464 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020515 -0.0013426 0.0006857 -0.0015264 -0.0000339 0.0001687 + 2 0.0046938 -0.0034375 0.0016490 -0.0031299 -0.0000636 -0.0000251 + 3 0.0038547 -0.0037260 0.0021128 -0.0020559 -0.0000692 -0.0000830 + 7 8 9 10 + 1 -0.0001365 0.0001759 0.0000479 -0.0000904 + 2 0.0001250 0.0000638 -0.0000576 0.0001822 + 3 0.0000362 -0.0000591 0.0000649 -0.0000756 + Max gradient component = 4.694E-03 + RMS gradient = 1.759E-03 + Gradient time: CPU 5.95 s wall 6.91 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2279302960 -0.3048742282 -0.1094203371 + 2 C -0.0850254513 0.4665045576 -0.3192998970 + 3 N -1.2460423392 -0.0333951786 0.4136074690 + 4 H 1.1808392717 -0.8862580428 0.8111925061 + 5 H 2.0958661948 0.3506397219 -0.0691379967 + 6 H 1.3980367136 -1.0228472232 -0.9122977309 + 7 H -0.3434129397 0.4930301600 -1.3774460631 + 8 H 0.0520522719 1.5055904764 -0.0180460096 + 9 H -1.4198617686 -1.0025653640 0.1726038449 + 10 H -1.0563853961 -0.0174273462 1.4086019550 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148868671 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014509 0.042676 0.071906 0.074418 0.079271 0.081518 + 0.114776 0.133131 0.157657 0.159962 0.160088 0.160257 + 0.187925 0.220441 0.294135 0.344995 0.347819 0.348173 + 0.348664 0.351192 0.371901 0.454173 0.457192 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000281 + Step Taken. Stepsize is 0.007297 + + Maximum Tolerance Cnvgd? + Gradient 0.000204 0.000300 YES + Displacement 0.003300 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006150 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2279457840 -0.3047781129 -0.1096442277 + 2 C -0.0850172995 0.4666017865 -0.3195411726 + 3 N -1.2458223899 -0.0330355212 0.4140932020 + 4 H 1.1806787849 -0.8855801314 0.8113950671 + 5 H 2.0960418399 0.3507263361 -0.0686616081 + 6 H 1.3971375008 -1.0229983866 -0.9121384920 + 7 H -0.3424103681 0.4923338896 -1.3779749814 + 8 H 0.0510669062 1.5056309906 -0.0181090693 + 9 H -1.4206697349 -1.0017351219 0.1720060694 + 10 H -1.0549541702 -0.0187681958 1.4089329532 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7677601078 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537191 + N ( 3) 2.543162 1.461275 + H ( 4) 1.089898 2.170115 2.602420 + H ( 5) 1.088557 2.198496 3.398291 1.772242 + H ( 6) 1.090167 2.183315 3.118358 1.742500 1.756997 + H ( 7) 2.170269 1.089585 2.074530 3.001964 2.771354 2.353564 + H ( 8) 2.161250 1.090395 2.058207 2.771640 2.349103 3.000860 + H ( 9) 2.753224 2.044896 1.013685 2.681292 3.775491 3.019248 + H ( 10) 2.756721 2.040584 1.013085 2.471127 3.499798 3.522585 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740928 + H ( 9) 2.407764 2.913595 + H ( 10) 2.921609 2.362948 1.621715 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693371176 3.47E-02 + 2 -134.9330310239 1.34E-02 + 3 -135.0976341857 3.97E-03 + 4 -135.1192909594 2.86E-03 + 5 -135.1485533522 2.88E-04 + 6 -135.1488556694 5.80E-05 + 7 -135.1488702868 8.46E-06 + 8 -135.1488706260 3.13E-06 + 9 -135.1488706640 8.72E-07 + 10 -135.1488706680 1.08E-07 + 11 -135.1488706681 2.61E-08 + 12 -135.1488706679 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 26.78 s + SCF energy in the final basis set = -135.1488706679 + Total energy in the final basis set = -135.1488706679 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.232 3.250 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.756 3.799 3.846 3.862 3.881 3.900 3.933 + 3.948 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.300 4.331 4.345 + 4.411 4.446 4.466 4.642 4.707 4.722 4.790 4.821 + 4.835 4.906 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.066 6.129 6.723 11.685 12.722 13.484 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.156 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.982 1.006 1.016 1.037 1.092 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.565 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.879 2.938 2.944 2.979 3.012 3.018 3.040 3.043 + 3.092 3.114 3.151 3.197 3.232 3.250 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.756 3.799 3.846 3.862 3.881 3.900 3.933 + 3.948 3.973 3.999 4.030 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.284 4.300 4.331 4.345 + 4.411 4.446 4.466 4.642 4.707 4.722 4.790 4.821 + 4.835 4.906 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.347 5.375 5.382 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.066 6.129 6.723 11.685 12.722 13.484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327061 0.000000 + 2 C -0.122967 0.000000 + 3 N -0.424539 0.000000 + 4 H 0.096378 0.000000 + 5 H 0.100943 0.000000 + 6 H 0.104027 0.000000 + 7 H 0.116426 0.000000 + 8 H 0.113363 0.000000 + 9 H 0.170876 0.000000 + 10 H 0.172553 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0108 Y -0.7387 Z 0.2867 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.3986 XY 2.1863 YY -20.1075 + XZ -0.1627 YZ 0.0155 ZZ -19.2049 + Octopole Moments (Debye-Ang^2) + XXX 4.2115 XXY -3.0183 XYY -1.8605 + YYY -1.2289 XXZ -0.4623 XYZ 0.4424 + YYZ 0.1683 XZZ -2.7448 YZZ -0.6311 + ZZZ 2.4946 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.6034 XXXY 16.3360 XXYY -36.7135 + XYYY 10.4637 YYYY -54.3770 XXXZ 15.3343 + XXYZ 0.6544 XYYZ 4.4574 YYYZ 4.4835 + XXZZ -37.3099 XYZZ 2.0029 YYZZ -18.2150 + XZZZ 11.1663 YZZZ 3.7724 ZZZZ -47.6615 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020775 -0.0013424 0.0006903 -0.0015235 0.0000326 0.0000442 + 2 0.0045228 -0.0033899 0.0017504 -0.0030934 0.0000080 0.0000451 + 3 0.0035282 -0.0038249 0.0022551 -0.0020084 0.0000492 0.0000133 + 7 8 9 10 + 1 0.0000189 0.0000332 0.0000672 -0.0000980 + 2 0.0000714 -0.0000208 -0.0000293 0.0001357 + 3 -0.0000370 0.0000097 0.0000491 -0.0000342 + Max gradient component = 4.523E-03 + RMS gradient = 1.730E-03 + Gradient time: CPU 6.02 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2279457840 -0.3047781129 -0.1096442277 + 2 C -0.0850172995 0.4666017865 -0.3195411726 + 3 N -1.2458223899 -0.0330355212 0.4140932020 + 4 H 1.1806787849 -0.8855801314 0.8113950671 + 5 H 2.0960418399 0.3507263361 -0.0686616081 + 6 H 1.3971375008 -1.0229983866 -0.9121384920 + 7 H -0.3424103681 0.4923338896 -1.3779749814 + 8 H 0.0510669062 1.5056309906 -0.0181090693 + 9 H -1.4206697349 -1.0017351219 0.1720060694 + 10 H -1.0549541702 -0.0187681958 1.4089329532 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148870668 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014443 0.017844 0.071889 0.075448 0.080791 0.081746 + 0.115140 0.150296 0.159912 0.159985 0.160041 0.162954 + 0.203798 0.220648 0.294928 0.347001 0.347886 0.348112 + 0.348669 0.367066 0.373639 0.454096 0.458449 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.010856 + + Maximum Tolerance Cnvgd? + Gradient 0.000108 0.000300 YES + Displacement 0.005151 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009629 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2280638464 -0.3044524904 -0.1095929383 + 2 C -0.0850534196 0.4666896636 -0.3197761434 + 3 N -1.2456004438 -0.0325056481 0.4146763678 + 4 H 1.1807709014 -0.8843924632 0.8120488164 + 5 H 2.0962087677 0.3510468545 -0.0687915942 + 6 H 1.3964360179 -1.0236646440 -0.9111828137 + 7 H -0.3421144296 0.4915946048 -1.3782735344 + 8 H 0.0505328200 1.5057350538 -0.0183778391 + 9 H -1.4225447990 -1.0002718354 0.1704137224 + 10 H -1.0527024084 -0.0213815628 1.4092136969 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7682318246 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537242 + N ( 3) 2.543193 1.461330 + H ( 4) 1.089950 2.169968 2.602094 + H ( 5) 1.088586 2.198698 3.398315 1.772066 + H ( 6) 1.090028 2.183055 3.117797 1.742250 1.757594 + H ( 7) 2.169954 1.089549 2.075003 3.001672 2.771266 2.353028 + H ( 8) 2.161407 1.090339 2.057591 2.771237 2.349603 3.001070 + H ( 9) 2.754686 2.044785 1.013679 2.683724 3.776891 3.019446 + H ( 10) 2.754777 2.040579 1.013133 2.467751 3.498406 3.519530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741255 + H ( 9) 2.406538 2.913017 + H ( 10) 2.922014 2.363732 1.621615 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0693238518 3.47E-02 + 2 -134.9330250452 1.34E-02 + 3 -135.0976363628 3.97E-03 + 4 -135.1192928456 2.86E-03 + 5 -135.1485544393 2.88E-04 + 6 -135.1488572191 5.80E-05 + 7 -135.1488718290 8.46E-06 + 8 -135.1488721682 3.14E-06 + 9 -135.1488722063 8.72E-07 + 10 -135.1488722103 1.08E-07 + 11 -135.1488722103 2.61E-08 + 12 -135.1488722102 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 27.19 s + SCF energy in the final basis set = -135.1488722102 + Total energy in the final basis set = -135.1488722102 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.370 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.880 2.938 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.114 3.151 3.197 3.232 3.251 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.757 3.799 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.790 4.821 + 4.836 4.905 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.065 6.129 6.723 11.686 12.722 13.483 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.207 1.230 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.411 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.370 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.852 + 2.880 2.938 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.114 3.151 3.197 3.232 3.251 3.299 3.307 + 3.332 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.639 3.652 3.661 3.706 + 3.732 3.757 3.799 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.128 + 4.139 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.790 4.821 + 4.836 4.905 4.930 4.936 4.945 5.040 5.070 5.093 + 5.137 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.814 5.863 + 6.040 6.065 6.129 6.723 11.686 12.722 13.483 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326973 0.000000 + 2 C -0.123039 0.000000 + 3 N -0.424463 0.000000 + 4 H 0.096271 0.000000 + 5 H 0.100985 0.000000 + 6 H 0.104027 0.000000 + 7 H 0.116457 0.000000 + 8 H 0.113390 0.000000 + 9 H 0.170824 0.000000 + 10 H 0.172521 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0103 Y -0.7421 Z 0.2826 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.3955 XY 2.1932 YY -20.1136 + XZ -0.1505 YZ 0.0128 ZZ -19.2048 + Octopole Moments (Debye-Ang^2) + XXX 4.1919 XXY -3.0349 XYY -1.8566 + YYY -1.2387 XXZ -0.4829 XYZ 0.4475 + YYZ 0.1610 XZZ -2.7375 YZZ -0.6443 + ZZZ 2.4869 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.5506 XXXY 16.3658 XXYY -36.7128 + XYYY 10.4534 YYYY -54.3693 XXXZ 15.3721 + XXYZ 0.6486 XYYZ 4.4601 YYYZ 4.4942 + XXZZ -37.3344 XYZZ 2.0144 YYZZ -18.2183 + XZZZ 11.1760 YZZZ 3.7607 ZZZZ -47.6751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0021768 -0.0013882 0.0006916 -0.0015275 0.0000472 -0.0000455 + 2 0.0045062 -0.0033934 0.0018617 -0.0030987 0.0000383 0.0000537 + 3 0.0033427 -0.0039539 0.0023504 -0.0019901 0.0001261 0.0000885 + 7 8 9 10 + 1 0.0001034 -0.0000495 0.0000695 -0.0000778 + 2 0.0000293 -0.0000733 -0.0000091 0.0000853 + 3 -0.0000549 0.0000786 0.0000250 -0.0000122 + Max gradient component = 4.506E-03 + RMS gradient = 1.739E-03 + Gradient time: CPU 5.99 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2280638464 -0.3044524904 -0.1095929383 + 2 C -0.0850534196 0.4666896636 -0.3197761434 + 3 N -1.2456004438 -0.0325056481 0.4146763678 + 4 H 1.1807709014 -0.8843924632 0.8120488164 + 5 H 2.0962087677 0.3510468545 -0.0687915942 + 6 H 1.3964360179 -1.0236646440 -0.9111828137 + 7 H -0.3421144296 0.4915946048 -1.3782735344 + 8 H 0.0505328200 1.5057350538 -0.0183778391 + 9 H -1.4225447990 -1.0002718354 0.1704137224 + 10 H -1.0527024084 -0.0213815628 1.4092136969 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148872210 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007647 0.014930 0.072108 0.075741 0.081458 0.086451 + 0.115173 0.152448 0.159869 0.159989 0.160435 0.166994 + 0.216107 0.220511 0.294829 0.347548 0.348063 0.348565 + 0.348849 0.369530 0.380916 0.454107 0.460234 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000199 + Step Taken. Stepsize is 0.014830 + + Maximum Tolerance Cnvgd? + Gradient 0.000169 0.000300 YES + Displacement 0.007514 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013550 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2282244932 -0.3039960856 -0.1092691332 + 2 C -0.0850593731 0.4667964784 -0.3198815446 + 3 N -1.2453559211 -0.0318173710 0.4154855752 + 4 H 1.1810905492 -0.8829308812 0.8130525702 + 5 H 2.0963214479 0.3515483330 -0.0692586245 + 6 H 1.3961245551 -1.0244326996 -0.9098354366 + 7 H -0.3424645758 0.4905338253 -1.3782699292 + 8 H 0.0505818619 1.5060787287 -0.0192739194 + 9 H -1.4255065280 -0.9981692251 0.1679858540 + 10 H -1.0499596563 -0.0252135701 1.4096223287 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7676758417 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537268 + N ( 3) 2.543236 1.461393 + H ( 4) 1.089984 2.169894 2.601941 + H ( 5) 1.088546 2.198753 3.398346 1.772021 + H ( 6) 1.090012 2.183052 3.117560 1.742012 1.757888 + H ( 7) 2.169955 1.089498 2.074999 3.001586 2.771372 2.353135 + H ( 8) 2.161322 1.090354 2.057570 2.770954 2.349572 3.001179 + H ( 9) 2.756997 2.044734 1.013680 2.687701 3.779060 3.020594 + H ( 10) 2.752249 2.040659 1.013179 2.463566 3.496873 3.515914 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741461 + H ( 9) 2.404189 2.912930 + H ( 10) 2.922138 2.365965 1.621524 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0692497508 3.47E-02 + 2 -134.9330126394 1.34E-02 + 3 -135.0976349875 3.97E-03 + 4 -135.1192931774 2.86E-03 + 5 -135.1485554775 2.88E-04 + 6 -135.1488586159 5.80E-05 + 7 -135.1488732226 8.46E-06 + 8 -135.1488735619 3.14E-06 + 9 -135.1488736000 8.72E-07 + 10 -135.1488736040 1.08E-07 + 11 -135.1488736040 2.62E-08 + 12 -135.1488736039 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.67 s + SCF energy in the final basis set = -135.1488736039 + Total energy in the final basis set = -135.1488736039 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.851 + 2.880 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.115 3.151 3.198 3.231 3.251 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.706 + 3.732 3.758 3.798 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.789 4.821 + 4.836 4.905 4.930 4.936 4.946 5.040 5.070 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.686 12.723 13.481 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.257 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.788 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.105 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.732 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.476 2.498 2.538 + 2.597 2.639 2.671 2.678 2.803 2.832 2.849 2.851 + 2.880 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.092 3.115 3.151 3.198 3.231 3.251 3.299 3.307 + 3.331 3.349 3.360 3.396 3.426 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.706 + 3.732 3.758 3.798 3.846 3.862 3.882 3.900 3.933 + 3.948 3.972 3.999 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.285 4.300 4.331 4.345 + 4.411 4.446 4.467 4.643 4.707 4.721 4.789 4.821 + 4.836 4.905 4.930 4.936 4.946 5.040 5.070 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.686 12.723 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326846 0.000000 + 2 C -0.123132 0.000000 + 3 N -0.424408 0.000000 + 4 H 0.096183 0.000000 + 5 H 0.101030 0.000000 + 6 H 0.103969 0.000000 + 7 H 0.116517 0.000000 + 8 H 0.113409 0.000000 + 9 H 0.170816 0.000000 + 10 H 0.172462 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0089 Y -0.7470 Z 0.2767 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3878 XY 2.2037 YY -20.1219 + XZ -0.1342 YZ 0.0070 ZZ -19.2060 + Octopole Moments (Debye-Ang^2) + XXX 4.1610 XXY -3.0616 XYY -1.8497 + YYY -1.2502 XXZ -0.5166 XYZ 0.4540 + YYZ 0.1482 XZZ -2.7288 YZZ -0.6630 + ZZZ 2.4723 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4896 XXXY 16.4054 XXYY -36.7130 + XYYY 10.4410 YYYY -54.3610 XXXZ 15.4120 + XXYZ 0.6396 XYYZ 4.4643 YYYZ 4.5058 + XXZZ -37.3655 XYZZ 2.0287 YYZZ -18.2221 + XZZZ 11.1867 YZZZ 3.7448 ZZZZ -47.6892 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022586 -0.0014122 0.0006846 -0.0015333 0.0000292 -0.0000822 + 2 0.0045761 -0.0033958 0.0019370 -0.0031184 0.0000376 0.0000269 + 3 0.0032906 -0.0040456 0.0024060 -0.0019840 0.0001552 0.0001162 + 7 8 9 10 + 1 0.0001238 -0.0000598 0.0000437 -0.0000525 + 2 -0.0000042 -0.0000802 -0.0000030 0.0000240 + 3 -0.0000432 0.0001063 -0.0000012 -0.0000001 + Max gradient component = 4.576E-03 + RMS gradient = 1.759E-03 + Gradient time: CPU 6.02 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2282244932 -0.3039960856 -0.1092691332 + 2 C -0.0850593731 0.4667964784 -0.3198815446 + 3 N -1.2453559211 -0.0318173710 0.4154855752 + 4 H 1.1810905492 -0.8829308812 0.8130525702 + 5 H 2.0963214479 0.3515483330 -0.0692586245 + 6 H 1.3961245551 -1.0244326996 -0.9098354366 + 7 H -0.3424645758 0.4905338253 -1.3782699292 + 8 H 0.0505818619 1.5060787287 -0.0192739194 + 9 H -1.4255065280 -0.9981692251 0.1679858540 + 10 H -1.0499596563 -0.0252135701 1.4096223287 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148873604 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005042 0.015186 0.072174 0.075652 0.081465 0.087951 + 0.115340 0.149632 0.159850 0.159984 0.160427 0.163594 + 0.203308 0.220549 0.294830 0.347517 0.348069 0.348624 + 0.349227 0.364378 0.372483 0.454279 0.458950 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000122 + Step Taken. Stepsize is 0.012297 + + Maximum Tolerance Cnvgd? + Gradient 0.000151 0.000300 YES + Displacement 0.007001 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011257 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7671472576 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537257 + N ( 3) 2.543259 1.461385 + H ( 4) 1.089971 2.169982 2.602135 + H ( 5) 1.088485 2.198673 3.398392 1.772128 + H ( 6) 1.090107 2.183241 3.117751 1.741950 1.757674 + H ( 7) 2.170179 1.089472 2.074520 3.001712 2.771561 2.353581 + H ( 8) 2.161212 1.090416 2.058029 2.771173 2.349293 3.001159 + H ( 9) 2.758954 2.044662 1.013671 2.691326 3.780896 3.022091 + H ( 10) 2.750356 2.040711 1.013191 2.460741 3.495966 3.513530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741383 + H ( 9) 2.401740 2.913221 + H ( 10) 2.921894 2.368467 1.621532 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0692295390 3.47E-02 + 2 -134.9330063927 1.34E-02 + 3 -135.0976323266 3.97E-03 + 4 -135.1192934195 2.86E-03 + 5 -135.1485562916 2.88E-04 + 6 -135.1488593951 5.80E-05 + 7 -135.1488740041 8.46E-06 + 8 -135.1488743435 3.14E-06 + 9 -135.1488743816 8.72E-07 + 10 -135.1488743856 1.08E-07 + 11 -135.1488743856 2.63E-08 + 12 -135.1488743855 5.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.57 s + SCF energy in the final basis set = -135.1488743855 + Total energy in the final basis set = -135.1488743855 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326740 0.000000 + 2 C -0.123219 0.000000 + 3 N -0.424392 0.000000 + 4 H 0.096166 0.000000 + 5 H 0.101049 0.000000 + 6 H 0.103885 0.000000 + 7 H 0.116560 0.000000 + 8 H 0.113421 0.000000 + 9 H 0.170854 0.000000 + 10 H 0.172416 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0074 Y -0.7509 Z 0.2717 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3791 XY 2.2122 YY -20.1287 + XZ -0.1217 YZ 0.0013 ZZ -19.2077 + Octopole Moments (Debye-Ang^2) + XXX 4.1336 XXY -3.0851 XYY -1.8439 + YYY -1.2568 XXZ -0.5478 XYZ 0.4583 + YYZ 0.1356 XZZ -2.7223 YZZ -0.6781 + ZZZ 2.4566 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4481 XXXY 16.4372 XXYY -36.7146 + XYYY 10.4340 YYYY -54.3555 XXXZ 15.4343 + XXYZ 0.6318 XYYZ 4.4683 YYYZ 4.5113 + XXZZ -37.3874 XYZZ 2.0394 YYZZ -18.2245 + XZZZ 11.1922 YZZZ 3.7323 ZZZZ -47.6956 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022594 -0.0014041 0.0006840 -0.0015330 0.0000039 -0.0000464 + 2 0.0046569 -0.0034058 0.0019433 -0.0031354 0.0000116 -0.0000061 + 3 0.0033963 -0.0040179 0.0023979 -0.0019954 0.0001183 0.0000830 + 7 8 9 10 + 1 0.0000774 -0.0000222 0.0000111 -0.0000302 + 2 -0.0000123 -0.0000438 0.0000009 -0.0000092 + 3 -0.0000151 0.0000724 -0.0000282 -0.0000114 + Max gradient component = 4.657E-03 + RMS gradient = 1.772E-03 + Gradient time: CPU 5.98 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148874385 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004922 0.015271 0.070904 0.073153 0.078040 0.081539 + 0.115034 0.143621 0.158965 0.159957 0.160033 0.160556 + 0.193887 0.220583 0.294999 0.345901 0.347793 0.348168 + 0.348646 0.356905 0.372396 0.454150 0.458054 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003997 + + Maximum Tolerance Cnvgd? + Gradient 0.000079 0.000300 YES + Displacement 0.002471 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537257 + N ( 3) 2.543259 1.461385 + H ( 4) 1.089971 2.169982 2.602135 + H ( 5) 1.088485 2.198673 3.398392 1.772128 + H ( 6) 1.090107 2.183241 3.117751 1.741950 1.757674 + H ( 7) 2.170179 1.089472 2.074520 3.001712 2.771561 2.353581 + H ( 8) 2.161212 1.090416 2.058029 2.771173 2.349293 3.001159 + H ( 9) 2.758954 2.044662 1.013671 2.691326 3.780896 3.022091 + H ( 10) 2.750356 2.040711 1.013191 2.460741 3.495966 3.513530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741383 + H ( 9) 2.401740 2.913221 + H ( 10) 2.921894 2.368467 1.621532 + + Final energy is -135.148874385486 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089472 +H 1 1.090416 2 106.039082 +N 1 1.461385 2 107.944080 3 -113.933193 0 +H 4 1.013191 1 109.783291 2 177.715584 0 +H 4 1.013671 1 110.085569 2 -65.641148 0 +C 1 1.537257 2 110.253944 3 118.434937 0 +H 7 1.088485 1 112.602505 2 -95.175683 0 +H 7 1.089971 1 110.208846 2 143.045437 0 +H 7 1.090107 1 111.255803 2 25.671574 0 +$end + +PES scan, value: -20.0000 energy: -135.1488743855 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537257 + N ( 3) 2.543259 1.461385 + H ( 4) 1.089971 2.169982 2.602135 + H ( 5) 1.088485 2.198673 3.398392 1.772128 + H ( 6) 1.090107 2.183241 3.117751 1.741950 1.757674 + H ( 7) 2.170179 1.089472 2.074520 3.001712 2.771561 2.353581 + H ( 8) 2.161212 1.090416 2.058029 2.771173 2.349293 3.001159 + H ( 9) 2.758954 2.044662 1.013671 2.691326 3.780896 3.022091 + H ( 10) 2.750356 2.040711 1.013191 2.460741 3.495966 3.513530 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741383 + H ( 9) 2.401740 2.913221 + H ( 10) 2.921894 2.368467 1.621532 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0692295404 3.47E-02 + 2 -134.9330063942 1.34E-02 + 3 -135.0976323281 3.97E-03 + 4 -135.1192934210 2.86E-03 + 5 -135.1485562931 2.88E-04 + 6 -135.1488593966 5.80E-05 + 7 -135.1488740056 8.46E-06 + 8 -135.1488743450 3.14E-06 + 9 -135.1488743831 8.72E-07 + 10 -135.1488743871 1.08E-07 + 11 -135.1488743871 2.63E-08 + 12 -135.1488743870 5.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.31 s + SCF energy in the final basis set = -135.1488743870 + Total energy in the final basis set = -135.1488743870 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.478 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.140 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.651 0.779 0.789 0.860 0.889 + 0.917 0.932 0.983 1.006 1.016 1.037 1.093 1.098 + 1.104 1.143 1.163 1.208 1.229 1.245 1.276 1.289 + 1.307 1.335 1.339 1.374 1.379 1.412 1.456 1.505 + 1.559 1.566 1.598 1.625 1.688 1.731 1.824 1.850 + 2.207 2.243 2.299 2.371 2.394 2.475 2.498 2.537 + 2.597 2.639 2.671 2.678 2.803 2.832 2.848 2.851 + 2.881 2.937 2.945 2.979 3.012 3.017 3.040 3.042 + 3.091 3.115 3.151 3.198 3.231 3.251 3.299 3.308 + 3.331 3.349 3.360 3.395 3.427 3.438 3.468 3.483 + 3.502 3.543 3.563 3.577 3.638 3.652 3.661 3.705 + 3.731 3.758 3.798 3.846 3.862 3.882 3.899 3.933 + 3.948 3.972 4.000 4.031 4.059 4.078 4.103 4.127 + 4.138 4.159 4.203 4.248 4.286 4.300 4.331 4.345 + 4.412 4.446 4.467 4.644 4.707 4.721 4.789 4.821 + 4.837 4.905 4.930 4.936 4.946 5.040 5.069 5.093 + 5.136 5.214 5.274 5.301 5.346 5.375 5.383 5.413 + 5.509 5.555 5.667 5.738 5.751 5.808 5.813 5.863 + 6.040 6.065 6.128 6.723 11.685 12.723 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326740 0.000000 + 2 C -0.123219 0.000000 + 3 N -0.424392 0.000000 + 4 H 0.096166 0.000000 + 5 H 0.101049 0.000000 + 6 H 0.103885 0.000000 + 7 H 0.116560 0.000000 + 8 H 0.113421 0.000000 + 9 H 0.170854 0.000000 + 10 H 0.172416 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0074 Y -0.7509 Z 0.2717 + Tot 1.2855 + Quadrupole Moments (Debye-Ang) + XX -24.3791 XY 2.2122 YY -20.1287 + XZ -0.1217 YZ 0.0013 ZZ -19.2077 + Octopole Moments (Debye-Ang^2) + XXX 4.1336 XXY -3.0851 XYY -1.8439 + YYY -1.2568 XXZ -0.5478 XYZ 0.4583 + YYZ 0.1356 XZZ -2.7223 YZZ -0.6781 + ZZZ 2.4566 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.4481 XXXY 16.4372 XXYY -36.7146 + XYYY 10.4340 YYYY -54.3555 XXXZ 15.4343 + XXYZ 0.6318 XYYZ 4.4683 YYYZ 4.5113 + XXZZ -37.3874 XYZZ 2.0394 YYZZ -18.2245 + XZZZ 11.1922 YZZZ 3.7323 ZZZZ -47.6956 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022594 -0.0014041 0.0006840 -0.0015330 0.0000039 -0.0000464 + 2 0.0046569 -0.0034058 0.0019433 -0.0031354 0.0000116 -0.0000061 + 3 0.0033963 -0.0040179 0.0023979 -0.0019954 0.0001183 0.0000830 + 7 8 9 10 + 1 0.0000774 -0.0000222 0.0000111 -0.0000302 + 2 -0.0000123 -0.0000438 0.0000009 -0.0000092 + 3 -0.0000151 0.0000724 -0.0000282 -0.0000114 + Max gradient component = 4.657E-03 + RMS gradient = 1.772E-03 + Gradient time: CPU 5.97 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2283395914 -0.3036770802 -0.1087918604 + 2 C -0.0850321201 0.4668539664 -0.3197346946 + 3 N -1.2452010813 -0.0312733607 0.4161475551 + 4 H 1.1815552161 -0.8820052513 0.8139126083 + 5 H 2.0963654865 0.3519227419 -0.0698191475 + 6 H 1.3963248500 -1.0248158700 -0.9088378781 + 7 H -0.3431911468 0.4895734875 -1.3779343119 + 8 H 0.0509739079 1.5065259815 -0.0204154063 + 9 H -1.4280768671 -0.9963854389 0.1658612888 + 10 H -1.0480609834 -0.0283216433 1.4099695869 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148874387 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -20.000 -10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053961 0.072048 0.075650 0.081097 + 0.081782 0.115205 0.136497 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220143 0.287633 0.347646 0.348002 + 0.348160 0.348738 0.349883 0.367915 0.453634 0.454424 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01706165 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01308192 + Step Taken. Stepsize is 0.171914 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171908 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.273742 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2341305588 -0.2872555260 -0.0985568877 + 2 C -0.0923123617 0.4498623454 -0.3441272939 + 3 N -1.2391385634 -0.0231503528 0.4282889099 + 4 H 1.1431279248 -0.9484560092 0.7631350058 + 5 H 2.1040169893 0.3632899264 -0.0290110360 + 6 H 1.4137032186 -0.9897445802 -0.9126562378 + 7 H -0.3191832405 0.4827371994 -1.4092167623 + 8 H 0.0117089218 1.4873813636 -0.0250207233 + 9 H -1.4292821864 -0.9945900015 0.2099358700 + 10 H -1.0227744082 0.0083231678 1.4175868959 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7956763853 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537237 + N ( 3) 2.542514 1.461362 + H ( 4) 1.089945 2.169709 2.577500 + H ( 5) 1.088461 2.220508 3.396343 1.808723 + H ( 6) 1.090181 2.159578 3.125701 1.697996 1.757289 + H ( 7) 2.173362 1.089480 2.116286 2.984255 2.791260 2.327589 + H ( 8) 2.156168 1.090456 2.012912 2.799036 2.375153 2.981550 + H ( 9) 2.772951 2.044729 1.013670 2.631625 3.792774 3.056600 + H ( 10) 2.734900 2.040675 1.013171 2.456597 3.463448 3.516048 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742067 + H ( 9) 2.456923 2.879556 + H ( 10) 2.951428 2.310603 1.621575 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17827 function pairs ( 22325 Cartesian) + Smallest overlap matrix eigenvalue = 7.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0709393604 3.47E-02 + 2 -134.9302356350 1.34E-02 + 3 -135.0948366155 3.97E-03 + 4 -135.1165445445 2.86E-03 + 5 -135.1458199829 2.88E-04 + 6 -135.1461221889 5.83E-05 + 7 -135.1461369421 8.54E-06 + 8 -135.1461372896 3.12E-06 + 9 -135.1461373273 8.84E-07 + 10 -135.1461373314 1.21E-07 + 11 -135.1461373315 3.24E-08 + 12 -135.1461373314 7.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.08 s + SCF energy in the final basis set = -135.1461373314 + Total energy in the final basis set = -135.1461373314 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.479 -0.472 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.115 0.139 0.154 0.188 0.229 + 0.258 0.295 0.325 0.341 0.366 0.381 0.418 0.451 + 0.466 0.480 0.509 0.511 0.519 0.528 0.534 0.587 + 0.599 0.604 0.612 0.655 0.779 0.791 0.864 0.885 + 0.924 0.940 0.982 1.000 1.016 1.039 1.094 1.097 + 1.101 1.141 1.159 1.188 1.228 1.245 1.282 1.302 + 1.307 1.336 1.350 1.374 1.385 1.407 1.449 1.498 + 1.557 1.561 1.603 1.624 1.688 1.730 1.821 1.862 + 2.201 2.247 2.295 2.365 2.401 2.479 2.501 2.546 + 2.602 2.634 2.670 2.681 2.802 2.822 2.851 2.858 + 2.885 2.935 2.937 2.972 3.011 3.029 3.033 3.057 + 3.093 3.115 3.146 3.201 3.229 3.246 3.286 3.298 + 3.333 3.348 3.363 3.402 3.423 3.450 3.464 3.469 + 3.503 3.544 3.553 3.586 3.617 3.660 3.662 3.715 + 3.732 3.744 3.806 3.849 3.861 3.883 3.896 3.913 + 3.951 3.981 4.016 4.021 4.057 4.073 4.105 4.122 + 4.148 4.174 4.198 4.251 4.273 4.299 4.341 4.349 + 4.403 4.456 4.466 4.647 4.700 4.703 4.801 4.824 + 4.827 4.890 4.922 4.947 4.958 5.047 5.070 5.096 + 5.143 5.210 5.255 5.304 5.371 5.385 5.392 5.425 + 5.508 5.559 5.665 5.735 5.741 5.807 5.822 5.863 + 6.031 6.067 6.140 6.721 11.666 12.730 13.481 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.479 -0.472 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.105 0.113 0.115 0.139 0.154 0.188 0.229 + 0.258 0.295 0.325 0.341 0.366 0.381 0.418 0.451 + 0.466 0.480 0.509 0.511 0.519 0.528 0.534 0.587 + 0.599 0.604 0.612 0.655 0.779 0.791 0.864 0.885 + 0.924 0.940 0.982 1.000 1.016 1.039 1.094 1.097 + 1.101 1.141 1.159 1.188 1.228 1.245 1.282 1.302 + 1.307 1.336 1.350 1.374 1.385 1.407 1.449 1.498 + 1.557 1.561 1.603 1.624 1.688 1.730 1.821 1.862 + 2.201 2.247 2.295 2.365 2.401 2.479 2.501 2.546 + 2.602 2.634 2.670 2.681 2.802 2.822 2.851 2.858 + 2.885 2.935 2.937 2.972 3.011 3.029 3.033 3.057 + 3.093 3.115 3.146 3.201 3.229 3.246 3.286 3.298 + 3.333 3.348 3.363 3.402 3.423 3.450 3.464 3.469 + 3.503 3.544 3.553 3.586 3.617 3.660 3.662 3.715 + 3.732 3.744 3.806 3.849 3.861 3.883 3.896 3.913 + 3.951 3.981 4.016 4.021 4.057 4.073 4.105 4.122 + 4.148 4.174 4.198 4.251 4.273 4.299 4.341 4.349 + 4.403 4.456 4.466 4.647 4.700 4.703 4.801 4.824 + 4.827 4.890 4.922 4.947 4.958 5.047 5.070 5.096 + 5.143 5.210 5.255 5.304 5.371 5.385 5.392 5.425 + 5.508 5.559 5.665 5.735 5.741 5.807 5.822 5.863 + 6.031 6.067 6.140 6.721 11.666 12.730 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331937 0.000000 + 2 C -0.120439 0.000000 + 3 N -0.424736 0.000000 + 4 H 0.098340 0.000000 + 5 H 0.105501 0.000000 + 6 H 0.100419 0.000000 + 7 H 0.119088 0.000000 + 8 H 0.110706 0.000000 + 9 H 0.168035 0.000000 + 10 H 0.175025 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0048 Y -0.7557 Z 0.2700 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.3968 XY 2.1924 YY -20.1114 + XZ -0.1740 YZ -0.0419 ZZ -19.2220 + Octopole Moments (Debye-Ang^2) + XXX 4.2259 XXY -2.9451 XYY -1.8445 + YYY -1.6086 XXZ -0.5433 XYZ 0.4381 + YYZ 0.3260 XZZ -2.8610 YZZ -0.4981 + ZZZ 2.3332 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.4485 XXXY 16.8171 XXYY -36.5369 + XYYY 10.2828 YYYY -53.6296 XXXZ 15.6458 + XXYZ 0.5947 XYYZ 4.5609 YYYZ 4.4599 + XXZZ -37.8775 XYZZ 2.1463 YYZZ -18.2473 + XZZZ 11.1752 YZZZ 3.9158 ZZZZ -48.4389 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0054997 -0.0046496 0.0031335 -0.0034528 0.0017460 -0.0028638 + 2 0.0140905 -0.0134603 0.0072336 -0.0076074 0.0003688 -0.0013621 + 3 0.0106107 -0.0146879 0.0081407 -0.0064872 -0.0029399 0.0030703 + 7 8 9 10 + 1 0.0040071 -0.0035985 0.0008134 -0.0006348 + 2 0.0026218 -0.0019875 0.0005080 -0.0004053 + 3 -0.0018087 0.0040071 -0.0006523 0.0007473 + Max gradient component = 1.469E-02 + RMS gradient = 6.036E-03 + Gradient time: CPU 5.99 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2341305588 -0.2872555260 -0.0985568877 + 2 C -0.0923123617 0.4498623454 -0.3441272939 + 3 N -1.2391385634 -0.0231503528 0.4282889099 + 4 H 1.1431279248 -0.9484560092 0.7631350058 + 5 H 2.1040169893 0.3632899264 -0.0290110360 + 6 H 1.4137032186 -0.9897445802 -0.9126562378 + 7 H -0.3191832405 0.4827371994 -1.4092167623 + 8 H 0.0117089218 1.4873813636 -0.0250207233 + 9 H -1.4292821864 -0.9945900015 0.2099358700 + 10 H -1.0227744082 0.0083231678 1.4175868959 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146137331 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.150 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955527 0.045003 0.064948 0.072048 0.076093 0.081211 + 0.082079 0.115206 0.146301 0.159999 0.165797 0.220259 + 0.288158 0.347713 0.348157 0.348494 0.349236 0.351827 + 0.368105 0.453715 0.454555 1.049802 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006180 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079066 + Step Taken. Stepsize is 0.091182 + + Maximum Tolerance Cnvgd? + Gradient 0.008856 0.000300 NO + Displacement 0.065988 0.001200 NO + Energy change 0.002737 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081400 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2346800466 -0.2900940369 -0.0986080937 + 2 C -0.0924119167 0.4497912213 -0.3420255467 + 3 N -1.2421784693 -0.0228380716 0.4274906385 + 4 H 1.1455312030 -0.9573732950 0.7588837409 + 5 H 2.0968342791 0.3662230542 -0.0138555192 + 6 H 1.4311034903 -0.9807810313 -0.9217555560 + 7 H -0.3366431341 0.4752533248 -1.4022924385 + 8 H 0.0280317315 1.4910712699 -0.0370775439 + 9 H -1.4393800038 -0.9944738193 0.2143558786 + 10 H -1.0215703734 0.0116189168 1.4152421805 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7324678052 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538784 + N ( 3) 2.546180 1.462018 + H ( 4) 1.090184 2.173618 2.585408 + H ( 5) 1.086851 2.215283 3.390451 1.803888 + H ( 6) 1.092338 2.168807 3.143971 1.704889 1.755534 + H ( 7) 2.180460 1.088330 2.101475 2.986627 2.803829 2.340060 + H ( 8) 2.152286 1.091679 2.030069 2.806642 2.354945 2.976797 + H ( 9) 2.782929 2.051776 1.014096 2.641903 3.795838 3.087169 + H ( 10) 2.733759 2.035515 1.012674 2.462942 3.448552 3.530159 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740312 + H ( 9) 2.447382 2.897318 + H ( 10) 2.936424 2.323720 1.621393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17797 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 7.11E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0669660492 3.47E-02 + 2 -134.9307138920 1.34E-02 + 3 -135.0954848058 3.97E-03 + 4 -135.1171427715 2.86E-03 + 5 -135.1463827772 2.88E-04 + 6 -135.1466845990 5.82E-05 + 7 -135.1466993034 8.51E-06 + 8 -135.1466996487 3.11E-06 + 9 -135.1466996861 8.82E-07 + 10 -135.1466996901 1.18E-07 + 11 -135.1466996902 3.10E-08 + 12 -135.1466996901 7.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.05 s + SCF energy in the final basis set = -135.1466996901 + Total energy in the final basis set = -135.1466996901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.478 -0.473 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.113 0.115 0.139 0.153 0.190 0.229 + 0.257 0.296 0.325 0.340 0.366 0.382 0.416 0.451 + 0.466 0.479 0.509 0.510 0.520 0.527 0.534 0.587 + 0.598 0.604 0.612 0.654 0.781 0.793 0.866 0.882 + 0.926 0.941 0.980 1.000 1.016 1.039 1.094 1.097 + 1.101 1.139 1.157 1.186 1.230 1.243 1.284 1.304 + 1.307 1.336 1.346 1.372 1.384 1.407 1.449 1.502 + 1.556 1.561 1.601 1.623 1.688 1.730 1.819 1.861 + 2.200 2.247 2.292 2.368 2.398 2.481 2.500 2.544 + 2.599 2.636 2.669 2.677 2.803 2.819 2.850 2.859 + 2.885 2.937 2.940 2.971 3.011 3.023 3.034 3.059 + 3.089 3.115 3.146 3.199 3.231 3.245 3.289 3.302 + 3.330 3.347 3.364 3.399 3.423 3.452 3.466 3.471 + 3.503 3.544 3.551 3.586 3.615 3.656 3.659 3.710 + 3.732 3.748 3.801 3.849 3.865 3.881 3.895 3.916 + 3.948 3.976 4.012 4.018 4.059 4.074 4.103 4.121 + 4.148 4.169 4.196 4.253 4.274 4.300 4.341 4.348 + 4.406 4.452 4.463 4.642 4.702 4.706 4.796 4.817 + 4.831 4.895 4.925 4.941 4.962 5.045 5.061 5.088 + 5.138 5.211 5.255 5.303 5.372 5.383 5.388 5.420 + 5.509 5.559 5.663 5.732 5.749 5.803 5.820 5.862 + 6.033 6.065 6.135 6.720 11.634 12.724 13.485 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.506 + -0.478 -0.473 -0.422 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.113 0.115 0.139 0.153 0.190 0.229 + 0.257 0.296 0.325 0.340 0.366 0.382 0.416 0.451 + 0.466 0.479 0.509 0.510 0.520 0.527 0.534 0.587 + 0.598 0.604 0.612 0.654 0.781 0.793 0.866 0.882 + 0.926 0.941 0.980 1.000 1.016 1.039 1.094 1.097 + 1.101 1.139 1.157 1.186 1.230 1.243 1.284 1.304 + 1.307 1.336 1.346 1.372 1.384 1.407 1.449 1.502 + 1.556 1.561 1.601 1.623 1.688 1.730 1.819 1.861 + 2.200 2.247 2.292 2.368 2.398 2.481 2.500 2.544 + 2.599 2.636 2.669 2.677 2.803 2.819 2.850 2.859 + 2.885 2.937 2.940 2.971 3.011 3.023 3.034 3.059 + 3.089 3.115 3.146 3.199 3.231 3.245 3.289 3.302 + 3.330 3.347 3.364 3.399 3.423 3.452 3.466 3.471 + 3.503 3.544 3.551 3.586 3.615 3.656 3.659 3.710 + 3.732 3.748 3.801 3.849 3.865 3.881 3.895 3.916 + 3.948 3.976 4.012 4.018 4.059 4.074 4.103 4.121 + 4.148 4.169 4.196 4.253 4.274 4.300 4.341 4.348 + 4.406 4.452 4.463 4.642 4.702 4.706 4.796 4.817 + 4.831 4.895 4.925 4.941 4.962 5.045 5.061 5.088 + 5.138 5.211 5.255 5.303 5.372 5.383 5.388 5.420 + 5.509 5.559 5.663 5.732 5.749 5.803 5.820 5.862 + 6.033 6.065 6.135 6.720 11.634 12.724 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331894 0.000000 + 2 C -0.120790 0.000000 + 3 N -0.424701 0.000000 + 4 H 0.098705 0.000000 + 5 H 0.105439 0.000000 + 6 H 0.100295 0.000000 + 7 H 0.119146 0.000000 + 8 H 0.110835 0.000000 + 9 H 0.169286 0.000000 + 10 H 0.173679 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0040 Y -0.7567 Z 0.2702 + Tot 1.2859 + Quadrupole Moments (Debye-Ang) + XX -24.3679 XY 2.2265 YY -20.0970 + XZ -0.1432 YZ -0.0476 ZZ -19.2532 + Octopole Moments (Debye-Ang^2) + XXX 4.1593 XXY -3.0365 XYY -1.8102 + YYY -1.5416 XXZ -0.5695 XYZ 0.4770 + YYZ 0.3208 XZZ -2.8166 YZZ -0.5111 + ZZZ 2.2978 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.0898 XXXY 16.9340 XXYY -36.5559 + XYYY 10.4466 YYYY -53.6294 XXXZ 15.6775 + XXYZ 0.6050 XYYZ 4.5511 YYYZ 4.3584 + XXZZ -37.9103 XYZZ 2.1220 YYZZ -18.2481 + XZZZ 11.2356 YZZZ 3.9550 ZZZZ -48.4778 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0054739 -0.0038989 0.0016822 -0.0028109 0.0007094 -0.0018806 + 2 0.0141859 -0.0109684 0.0047804 -0.0071858 -0.0002253 -0.0020468 + 3 0.0116361 -0.0125526 0.0057920 -0.0058570 -0.0030131 0.0017402 + 7 8 9 10 + 1 0.0021408 -0.0013762 -0.0001899 0.0001503 + 2 0.0023793 -0.0007365 -0.0001565 -0.0000261 + 3 -0.0005409 0.0029191 0.0000063 -0.0001301 + Max gradient component = 1.419E-02 + RMS gradient = 5.338E-03 + Gradient time: CPU 5.99 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2346800466 -0.2900940369 -0.0986080937 + 2 C -0.0924119167 0.4497912213 -0.3420255467 + 3 N -1.2421784693 -0.0228380716 0.4274906385 + 4 H 1.1455312030 -0.9573732950 0.7588837409 + 5 H 2.0968342791 0.3662230542 -0.0138555192 + 6 H 1.4311034903 -0.9807810313 -0.9217555560 + 7 H -0.3366431341 0.4752533248 -1.4022924385 + 8 H 0.0280317315 1.4910712699 -0.0370775439 + 9 H -1.4393800038 -0.9944738193 0.2143558786 + 10 H -1.0215703734 0.0116189168 1.4152421805 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146699690 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937909 0.020079 0.045007 0.072048 0.075377 0.081293 + 0.082113 0.115214 0.143806 0.159691 0.160000 0.202372 + 0.220108 0.289367 0.347721 0.348143 0.348521 0.349403 + 0.360664 0.375309 0.454011 0.458128 1.076126 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00130171 + Step Taken. Stepsize is 0.245539 + + Maximum Tolerance Cnvgd? + Gradient 0.003897 0.000300 NO + Displacement 0.181497 0.001200 NO + Energy change -0.000562 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.194384 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2326674331 -0.3027017186 -0.1064775688 + 2 C -0.0913034780 0.4502522479 -0.3358596577 + 3 N -1.2435988592 -0.0166863397 0.4321035224 + 4 H 1.1415377720 -0.9771919618 0.7450508229 + 5 H 2.0768208498 0.3662804037 0.0307372468 + 6 H 1.4703599734 -0.9539475376 -0.9529891765 + 7 H -0.3689568172 0.4493940191 -1.3875218707 + 8 H 0.0545926964 1.4990673765 -0.0686164694 + 9 H -1.4382189640 -0.9890852740 0.2225277931 + 10 H -1.0299037531 0.0230163171 1.4214030985 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6870818089 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540278 + N ( 3) 2.550249 1.461364 + H ( 4) 1.090111 2.173905 2.590248 + H ( 5) 1.085799 2.200502 3.366444 1.786034 + H ( 6) 1.094167 2.188931 3.187870 1.729741 1.754570 + H ( 7) 2.184473 1.087697 2.072020 2.977349 2.828462 2.353991 + H ( 8) 2.153060 1.092116 2.057555 2.824069 2.320018 2.967119 + H ( 9) 2.777229 2.048822 1.013587 2.632170 3.772175 3.137341 + H ( 10) 2.749498 2.037516 1.012895 2.484558 3.421041 3.583785 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738022 + H ( 9) 2.409316 2.916188 + H ( 10) 2.916969 2.361148 1.621226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17799 function pairs ( 22291 Cartesian) + Smallest overlap matrix eigenvalue = 7.05E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650846339 3.46E-02 + 2 -134.9317355869 1.34E-02 + 3 -135.0964732311 3.96E-03 + 4 -135.1180299702 2.86E-03 + 5 -135.1472166242 2.87E-04 + 6 -135.1475158537 5.80E-05 + 7 -135.1475304619 8.47E-06 + 8 -135.1475308030 3.10E-06 + 9 -135.1475308403 8.75E-07 + 10 -135.1475308443 1.11E-07 + 11 -135.1475308443 2.74E-08 + 12 -135.1475308441 6.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.86 s + SCF energy in the final basis set = -135.1475308441 + Total energy in the final basis set = -135.1475308441 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.193 0.229 + 0.257 0.300 0.324 0.338 0.366 0.383 0.414 0.451 + 0.465 0.476 0.508 0.510 0.521 0.527 0.533 0.586 + 0.598 0.604 0.613 0.649 0.783 0.800 0.868 0.878 + 0.933 0.948 0.975 1.000 1.016 1.040 1.090 1.100 + 1.100 1.134 1.155 1.178 1.231 1.242 1.288 1.309 + 1.313 1.337 1.340 1.368 1.381 1.407 1.449 1.512 + 1.554 1.561 1.597 1.624 1.690 1.725 1.817 1.851 + 2.203 2.243 2.289 2.374 2.395 2.491 2.499 2.538 + 2.594 2.635 2.672 2.675 2.806 2.812 2.844 2.867 + 2.885 2.939 2.949 2.973 3.009 3.014 3.040 3.058 + 3.086 3.113 3.149 3.197 3.232 3.248 3.301 3.307 + 3.323 3.343 3.366 3.394 3.425 3.443 3.474 3.479 + 3.505 3.543 3.551 3.583 3.624 3.645 3.655 3.697 + 3.732 3.754 3.798 3.852 3.873 3.879 3.895 3.930 + 3.942 3.968 3.995 4.015 4.061 4.077 4.094 4.120 + 4.152 4.169 4.198 4.257 4.280 4.304 4.339 4.346 + 4.418 4.446 4.458 4.628 4.706 4.710 4.792 4.816 + 4.835 4.901 4.926 4.948 4.965 5.031 5.053 5.077 + 5.137 5.217 5.265 5.304 5.363 5.372 5.381 5.417 + 5.512 5.564 5.662 5.730 5.752 5.800 5.819 5.860 + 6.040 6.063 6.131 6.720 11.575 12.728 13.540 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.193 0.229 + 0.257 0.300 0.324 0.338 0.366 0.383 0.414 0.451 + 0.465 0.476 0.508 0.510 0.521 0.527 0.533 0.586 + 0.598 0.604 0.613 0.649 0.783 0.800 0.868 0.878 + 0.933 0.948 0.975 1.000 1.016 1.040 1.090 1.100 + 1.100 1.134 1.155 1.178 1.231 1.242 1.288 1.309 + 1.313 1.337 1.340 1.368 1.381 1.407 1.449 1.512 + 1.554 1.561 1.597 1.624 1.690 1.725 1.817 1.851 + 2.203 2.243 2.289 2.374 2.395 2.491 2.499 2.538 + 2.594 2.635 2.672 2.675 2.806 2.812 2.844 2.867 + 2.885 2.939 2.949 2.973 3.009 3.014 3.040 3.058 + 3.086 3.113 3.149 3.197 3.232 3.248 3.301 3.307 + 3.323 3.343 3.366 3.394 3.425 3.443 3.474 3.479 + 3.505 3.543 3.551 3.583 3.624 3.645 3.655 3.697 + 3.732 3.754 3.798 3.852 3.873 3.879 3.895 3.930 + 3.942 3.968 3.995 4.015 4.061 4.077 4.094 4.120 + 4.152 4.169 4.198 4.257 4.280 4.304 4.339 4.346 + 4.418 4.446 4.458 4.628 4.706 4.710 4.792 4.816 + 4.835 4.901 4.926 4.948 4.965 5.031 5.053 5.077 + 5.137 5.217 5.265 5.304 5.363 5.372 5.381 5.417 + 5.512 5.564 5.662 5.730 5.752 5.800 5.819 5.860 + 6.040 6.063 6.131 6.720 11.575 12.728 13.540 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331992 0.000000 + 2 C -0.121736 0.000000 + 3 N -0.424059 0.000000 + 4 H 0.098793 0.000000 + 5 H 0.104321 0.000000 + 6 H 0.101950 0.000000 + 7 H 0.118044 0.000000 + 8 H 0.112345 0.000000 + 9 H 0.170616 0.000000 + 10 H 0.171719 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0036 Y -0.7494 Z 0.2809 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -24.3567 XY 2.2440 YY -20.0966 + XZ -0.1268 YZ -0.0175 ZZ -19.2511 + Octopole Moments (Debye-Ang^2) + XXX 4.0287 XXY -3.1253 XYY -1.7571 + YYY -1.3199 XXZ -0.5673 XYZ 0.5614 + YYZ 0.3002 XZZ -2.7419 YZZ -0.5518 + ZZZ 2.3071 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.8603 XXXY 17.1061 XXYY -36.6224 + XYYY 10.9900 YYYY -53.6507 XXXZ 15.9954 + XXYZ 0.7103 XYYZ 4.6189 YYYZ 4.0379 + XXZZ -37.6739 XYZZ 2.1390 YYZZ -18.3176 + XZZZ 11.4044 YZZZ 3.9969 ZZZZ -48.6840 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033600 -0.0020512 0.0002673 -0.0017165 -0.0006197 0.0000730 + 2 0.0097479 -0.0058902 0.0013875 -0.0044783 -0.0005404 -0.0021508 + 3 0.0091746 -0.0061440 0.0014727 -0.0035749 -0.0022002 -0.0005103 + 7 8 9 10 + 1 -0.0005711 0.0012086 -0.0003431 0.0003927 + 2 0.0012423 0.0004870 -0.0000616 0.0002566 + 3 0.0010686 0.0006635 0.0003283 -0.0002783 + Max gradient component = 9.748E-03 + RMS gradient = 3.282E-03 + Gradient time: CPU 5.86 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2326674331 -0.3027017186 -0.1064775688 + 2 C -0.0913034780 0.4502522479 -0.3358596577 + 3 N -1.2435988592 -0.0166863397 0.4321035224 + 4 H 1.1415377720 -0.9771919618 0.7450508229 + 5 H 2.0768208498 0.3662804037 0.0307372468 + 6 H 1.4703599734 -0.9539475376 -0.9529891765 + 7 H -0.3689568172 0.4493940191 -1.3875218707 + 8 H 0.0545926964 1.4990673765 -0.0686164694 + 9 H -1.4382189640 -0.9890852740 0.2225277931 + 10 H -1.0299037531 0.0230163171 1.4214030985 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147530844 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.001 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909594 0.013554 0.045017 0.072049 0.075175 0.081304 + 0.082253 0.115258 0.149625 0.159983 0.160000 0.161019 + 0.209369 0.220851 0.289450 0.347827 0.348199 0.348557 + 0.349461 0.365693 0.380223 0.454017 0.458204 1.122954 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000380 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00032238 + Step Taken. Stepsize is 0.135414 + + Maximum Tolerance Cnvgd? + Gradient 0.003200 0.000300 NO + Displacement 0.096986 0.001200 NO + Energy change -0.000831 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.105513 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2304585268 -0.3107092686 -0.1136138697 + 2 C -0.0907127816 0.4514540156 -0.3341532617 + 3 N -1.2421949612 -0.0127086506 0.4369063598 + 4 H 1.1362157908 -0.9875652781 0.7355355492 + 5 H 2.0673421414 0.3609546903 0.0597859751 + 6 H 1.4868325851 -0.9352789290 -0.9720473044 + 7 H -0.3756626356 0.4339151134 -1.3848982641 + 8 H 0.0573752437 1.5033683588 -0.0846975447 + 9 H -1.4332716612 -0.9864739434 0.2305912220 + 10 H -1.0323853949 0.0314414244 1.4269488790 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6741102536 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541111 + N ( 3) 2.550665 1.461469 + H ( 4) 1.089986 2.172640 2.587733 + H ( 5) 1.087002 2.195582 3.351847 1.772608 + H ( 6) 1.092119 2.195128 3.206849 1.743991 1.755532 + H ( 7) 2.179508 1.088838 2.066234 2.966921 2.839139 2.348196 + H ( 8) 2.160518 1.091184 2.063842 2.835741 2.316452 2.962725 + H ( 9) 2.769584 2.046714 1.013556 2.618632 3.754868 3.158476 + H ( 10) 2.758779 2.040745 1.012992 2.493844 3.403825 3.610566 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738325 + H ( 9) 2.397050 2.919032 + H ( 10) 2.915434 2.374705 1.621152 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 7.00E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0642489344 3.46E-02 + 2 -134.9320223092 1.34E-02 + 3 -135.0967312534 3.96E-03 + 4 -135.1182333099 2.86E-03 + 5 -135.1474197045 2.87E-04 + 6 -135.1477189577 5.79E-05 + 7 -135.1477335213 8.47E-06 + 8 -135.1477338617 3.11E-06 + 9 -135.1477338993 8.73E-07 + 10 -135.1477339032 1.09E-07 + 11 -135.1477339032 2.62E-08 + 12 -135.1477339030 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.51 s + SCF energy in the final basis set = -135.1477339030 + Total energy in the final basis set = -135.1477339030 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.229 + 0.257 0.302 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.528 0.533 0.586 + 0.598 0.604 0.612 0.648 0.784 0.804 0.865 0.879 + 0.937 0.953 0.973 1.000 1.017 1.043 1.087 1.099 + 1.103 1.133 1.154 1.169 1.230 1.241 1.290 1.309 + 1.317 1.336 1.340 1.368 1.381 1.407 1.449 1.515 + 1.554 1.561 1.596 1.625 1.690 1.722 1.817 1.846 + 2.204 2.240 2.287 2.376 2.395 2.497 2.499 2.534 + 2.593 2.633 2.673 2.675 2.807 2.811 2.841 2.869 + 2.886 2.940 2.953 2.974 3.005 3.012 3.045 3.056 + 3.088 3.111 3.150 3.197 3.230 3.250 3.306 3.308 + 3.320 3.342 3.365 3.396 3.425 3.438 3.477 3.481 + 3.504 3.543 3.552 3.582 3.630 3.640 3.653 3.691 + 3.734 3.753 3.798 3.855 3.872 3.878 3.896 3.937 + 3.940 3.964 3.986 4.014 4.061 4.078 4.091 4.118 + 4.154 4.170 4.201 4.259 4.282 4.306 4.338 4.345 + 4.423 4.445 4.456 4.619 4.705 4.713 4.796 4.818 + 4.834 4.898 4.926 4.951 4.967 5.025 5.052 5.079 + 5.138 5.224 5.271 5.306 5.351 5.367 5.379 5.419 + 5.513 5.567 5.662 5.732 5.747 5.798 5.819 5.860 + 6.041 6.063 6.131 6.719 11.551 12.730 13.569 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.229 + 0.257 0.302 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.528 0.533 0.586 + 0.598 0.604 0.612 0.648 0.784 0.804 0.865 0.879 + 0.937 0.953 0.973 1.000 1.017 1.043 1.087 1.099 + 1.103 1.133 1.154 1.169 1.230 1.241 1.290 1.309 + 1.317 1.336 1.340 1.368 1.381 1.407 1.449 1.515 + 1.554 1.561 1.596 1.625 1.690 1.722 1.817 1.846 + 2.204 2.240 2.287 2.376 2.395 2.497 2.499 2.534 + 2.593 2.633 2.673 2.675 2.807 2.811 2.841 2.869 + 2.886 2.940 2.953 2.974 3.005 3.012 3.045 3.056 + 3.088 3.111 3.150 3.197 3.230 3.250 3.306 3.308 + 3.320 3.342 3.365 3.396 3.425 3.438 3.477 3.481 + 3.504 3.543 3.552 3.582 3.630 3.640 3.653 3.691 + 3.734 3.753 3.798 3.855 3.872 3.878 3.896 3.937 + 3.940 3.964 3.986 4.014 4.061 4.078 4.091 4.118 + 4.154 4.170 4.201 4.259 4.282 4.306 4.338 4.345 + 4.423 4.445 4.456 4.619 4.705 4.713 4.796 4.818 + 4.834 4.898 4.926 4.951 4.967 5.025 5.052 5.079 + 5.138 5.224 5.271 5.306 5.351 5.367 5.379 5.419 + 5.513 5.567 5.662 5.732 5.747 5.798 5.819 5.860 + 6.041 6.063 6.131 6.719 11.551 12.730 13.569 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332523 0.000000 + 2 C -0.122150 0.000000 + 3 N -0.423897 0.000000 + 4 H 0.098564 0.000000 + 5 H 0.103422 0.000000 + 6 H 0.103799 0.000000 + 7 H 0.116692 0.000000 + 8 H 0.114022 0.000000 + 9 H 0.170854 0.000000 + 10 H 0.171216 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0055 Y -0.7419 Z 0.2880 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.3740 XY 2.2307 YY -20.1058 + XZ -0.1319 YZ 0.0081 ZZ -19.2194 + Octopole Moments (Debye-Ang^2) + XXX 3.9725 XXY -3.1607 XYY -1.7707 + YYY -1.1845 XXZ -0.5333 XYZ 0.6071 + YYZ 0.3085 XZZ -2.6709 YZZ -0.5726 + ZZZ 2.3313 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.8864 XXXY 17.1664 XXYY -36.6531 + XYYY 11.2873 YYYY -53.6572 XXXZ 16.2893 + XXYZ 0.7817 XYYZ 4.6792 YYYZ 3.8743 + XXZZ -37.5011 XYZZ 2.1751 YYZZ -18.3914 + XZZZ 11.5150 YZZZ 4.0341 ZZZZ -48.9064 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018015 -0.0009273 0.0001770 -0.0010454 -0.0005577 0.0003669 + 2 0.0049024 -0.0026934 0.0006435 -0.0024757 -0.0002719 -0.0010635 + 3 0.0049106 -0.0027209 0.0006975 -0.0020058 -0.0009135 -0.0005512 + 7 8 9 10 + 1 -0.0007461 0.0010288 -0.0002389 0.0001414 + 2 0.0004521 0.0004372 -0.0001394 0.0002088 + 3 0.0006058 -0.0001347 0.0002755 -0.0001633 + Max gradient component = 4.911E-03 + RMS gradient = 1.678E-03 + Gradient time: CPU 6.06 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2304585268 -0.3107092686 -0.1136138697 + 2 C -0.0907127816 0.4514540156 -0.3341532617 + 3 N -1.2421949612 -0.0127086506 0.4369063598 + 4 H 1.1362157908 -0.9875652781 0.7355355492 + 5 H 2.0673421414 0.3609546903 0.0597859751 + 6 H 1.4868325851 -0.9352789290 -0.9720473044 + 7 H -0.3756626356 0.4339151134 -1.3848982641 + 8 H 0.0573752437 1.5033683588 -0.0846975447 + 9 H -1.4332716612 -0.9864739434 0.2305912220 + 10 H -1.0323853949 0.0314414244 1.4269488790 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147733903 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875666 0.012205 0.045021 0.072057 0.074540 0.081236 + 0.082054 0.115237 0.143076 0.159441 0.159997 0.160000 + 0.160199 0.194555 0.220374 0.289376 0.347562 0.348044 + 0.348438 0.349427 0.355231 0.371964 0.454044 0.457308 + 1.166981 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000277 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006493 + Step Taken. Stepsize is 0.046152 + + Maximum Tolerance Cnvgd? + Gradient 0.002701 0.000300 NO + Displacement 0.029831 0.001200 NO + Energy change -0.000203 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039279 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2293301288 -0.3136079383 -0.1166427948 + 2 C -0.0907732433 0.4517529527 -0.3340466391 + 3 N -1.2414087407 -0.0107520522 0.4391217735 + 4 H 1.1345158512 -0.9906108432 0.7322787727 + 5 H 2.0655541865 0.3569852809 0.0706663834 + 6 H 1.4895453471 -0.9274048848 -0.9792598226 + 7 H -0.3733333775 0.4275466593 -1.3859341420 + 8 H 0.0530346966 1.5043885392 -0.0888030325 + 9 H -1.4304886544 -0.9849613372 0.2337362406 + 10 H -1.0319793411 0.0350611564 1.4292410013 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6797235846 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541335 + N ( 3) 2.550519 1.461391 + H ( 4) 1.089950 2.172279 2.586713 + H ( 5) 1.088141 2.196024 3.347685 1.766516 + H ( 6) 1.090214 2.194489 3.210945 1.749116 1.756072 + H ( 7) 2.174613 1.089446 2.067968 2.961690 2.841626 2.339144 + H ( 8) 2.165539 1.090352 2.061538 2.840563 2.322111 2.961435 + H ( 9) 2.765523 2.044838 1.013419 2.613011 3.748297 3.162479 + H ( 10) 2.761313 2.041736 1.013062 2.496289 3.397657 3.617361 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738944 + H ( 9) 2.395013 2.915774 + H ( 10) 2.917717 2.375002 1.621261 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0647830333 3.46E-02 + 2 -134.9321442027 1.34E-02 + 3 -135.0967994554 3.96E-03 + 4 -135.1182772272 2.86E-03 + 5 -135.1474547946 2.87E-04 + 6 -135.1477542096 5.79E-05 + 7 -135.1477687444 8.47E-06 + 8 -135.1477690845 3.12E-06 + 9 -135.1477691221 8.72E-07 + 10 -135.1477691260 1.09E-07 + 11 -135.1477691260 2.61E-08 + 12 -135.1477691258 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.39 s + SCF energy in the final basis set = -135.1477691258 + Total energy in the final basis set = -135.1477691258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.612 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.367 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.376 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.870 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.055 + 3.090 3.109 3.150 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.436 3.478 3.481 + 3.504 3.543 3.553 3.583 3.631 3.639 3.652 3.690 + 3.735 3.752 3.798 3.856 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.090 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.338 4.345 + 4.424 4.446 4.456 4.616 4.705 4.713 4.800 4.818 + 4.833 4.896 4.927 4.951 4.968 5.025 5.052 5.080 + 5.139 5.228 5.272 5.307 5.346 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.744 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.547 12.733 13.579 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.612 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.367 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.376 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.870 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.055 + 3.090 3.109 3.150 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.436 3.478 3.481 + 3.504 3.543 3.553 3.583 3.631 3.639 3.652 3.690 + 3.735 3.752 3.798 3.856 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.090 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.338 4.345 + 4.424 4.446 4.456 4.616 4.705 4.713 4.800 4.818 + 4.833 4.896 4.927 4.951 4.968 5.025 5.052 5.080 + 5.139 5.228 5.272 5.307 5.346 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.744 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.547 12.733 13.579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332840 0.000000 + 2 C -0.122346 0.000000 + 3 N -0.423703 0.000000 + 4 H 0.098409 0.000000 + 5 H 0.103043 0.000000 + 6 H 0.104661 0.000000 + 7 H 0.116021 0.000000 + 8 H 0.114826 0.000000 + 9 H 0.170677 0.000000 + 10 H 0.171250 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0079 Y -0.7396 Z 0.2905 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.3882 XY 2.2174 YY -20.1173 + XZ -0.1339 YZ 0.0221 ZZ -19.1962 + Octopole Moments (Debye-Ang^2) + XXX 3.9778 XXY -3.1706 XYY -1.7887 + YYY -1.1355 XXZ -0.5120 XYZ 0.6185 + YYZ 0.3180 XZZ -2.6295 YZZ -0.5818 + ZZZ 2.3375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7872 XXXY 17.1953 XXYY -36.6722 + XYYY 11.3893 YYYY -53.6350 XXXZ 16.4344 + XXYZ 0.8032 XYYZ 4.7084 YYYZ 3.8197 + XXZZ -37.4410 XYZZ 2.1990 YYZZ -18.4211 + XZZZ 11.5498 YZZZ 4.0430 ZZZZ -48.9988 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011009 -0.0006827 0.0003096 -0.0007143 -0.0001614 0.0001093 + 2 0.0024929 -0.0017624 0.0008260 -0.0016151 -0.0001148 -0.0001815 + 3 0.0024520 -0.0018073 0.0009581 -0.0013422 -0.0001667 -0.0001220 + 7 8 9 10 + 1 -0.0002388 0.0002929 -0.0000276 0.0000123 + 2 0.0000842 0.0000971 0.0000003 0.0001733 + 3 0.0001094 -0.0001446 0.0001114 -0.0000479 + Max gradient component = 2.493E-03 + RMS gradient = 9.532E-04 + Gradient time: CPU 5.87 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2293301288 -0.3136079383 -0.1166427948 + 2 C -0.0907732433 0.4517529527 -0.3340466391 + 3 N -1.2414087407 -0.0107520522 0.4391217735 + 4 H 1.1345158512 -0.9906108432 0.7322787727 + 5 H 2.0655541865 0.3569852809 0.0706663834 + 6 H 1.4895453471 -0.9274048848 -0.9792598226 + 7 H -0.3733333775 0.4275466593 -1.3859341420 + 8 H 0.0530346966 1.5043885392 -0.0888030325 + 9 H -1.4304886544 -0.9849613372 0.2337362406 + 10 H -1.0319793411 0.0350611564 1.4292410013 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147769126 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013406 0.044432 0.072014 0.073379 0.080760 0.081828 + 0.115045 0.129745 0.157412 0.160000 0.160003 0.160216 + 0.187441 0.220326 0.289201 0.344205 0.347894 0.348303 + 0.349572 0.350816 0.371242 0.454067 0.456908 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000330 + Step Taken. Stepsize is 0.005978 + + Maximum Tolerance Cnvgd? + Gradient 0.000344 0.000300 NO + Displacement 0.003020 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006077 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2291447636 -0.3135580067 -0.1168504047 + 2 C -0.0908305768 0.4517552106 -0.3343582338 + 3 N -1.2411625892 -0.0104967011 0.4394693147 + 4 H 1.1342869770 -0.9900578209 0.7324803856 + 5 H 2.0660827992 0.3564858918 0.0710751848 + 6 H 1.4884796837 -0.9271267974 -0.9794531344 + 7 H -0.3717331951 0.4270488758 -1.3867375264 + 8 H 0.0514082444 1.5043013257 -0.0884531206 + 9 H -1.4306085763 -0.9845325230 0.2336636669 + 10 H -1.0310706774 0.0345780780 1.4295216085 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6833250615 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541217 + N ( 3) 2.550246 1.461420 + H ( 4) 1.089960 2.172069 2.586147 + H ( 5) 1.088458 2.196754 3.347874 1.766035 + H ( 6) 1.089865 2.193555 3.210062 1.749322 1.756387 + H ( 7) 2.173459 1.089504 2.069392 2.960975 2.841328 2.336678 + H ( 8) 2.166214 1.090208 2.060110 2.840490 2.324187 2.961570 + H ( 9) 2.765385 2.044646 1.013406 2.612956 3.748549 3.161649 + H ( 10) 2.760623 2.041901 1.013101 2.494899 3.397258 3.616099 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739271 + H ( 9) 2.395721 2.914520 + H ( 10) 2.918917 2.374046 1.621201 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0649754499 3.46E-02 + 2 -134.9321572295 1.34E-02 + 3 -135.0968001244 3.96E-03 + 4 -135.1182771306 2.86E-03 + 5 -135.1474566252 2.87E-04 + 6 -135.1477561558 5.79E-05 + 7 -135.1477706907 8.47E-06 + 8 -135.1477710307 3.12E-06 + 9 -135.1477710683 8.72E-07 + 10 -135.1477710723 1.09E-07 + 11 -135.1477710723 2.61E-08 + 12 -135.1477710721 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.72 s + SCF energy in the final basis set = -135.1477710721 + Total energy in the final basis set = -135.1477710721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.164 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.857 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.713 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.548 12.733 13.580 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.086 1.099 + 1.104 1.133 1.155 1.164 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.887 2.940 2.954 2.974 3.005 3.012 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.398 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.857 3.871 3.877 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.154 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.713 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.548 12.733 13.580 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332817 0.000000 + 2 C -0.122322 0.000000 + 3 N -0.423670 0.000000 + 4 H 0.098352 0.000000 + 5 H 0.102996 0.000000 + 6 H 0.104723 0.000000 + 7 H 0.115968 0.000000 + 8 H 0.114890 0.000000 + 9 H 0.170581 0.000000 + 10 H 0.171298 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0081 Y -0.7404 Z 0.2895 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.3902 XY 2.2168 YY -20.1216 + XZ -0.1315 YZ 0.0231 ZZ -19.1916 + Octopole Moments (Debye-Ang^2) + XXX 3.9778 XXY -3.1737 XYY -1.7924 + YYY -1.1364 XXZ -0.5115 XYZ 0.6200 + YYZ 0.3186 XZZ -2.6230 YZZ -0.5864 + ZZZ 2.3362 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7251 XXXY 17.2007 XXYY -36.6716 + XYYY 11.3845 YYYY -53.6264 XXXZ 16.4599 + XXYZ 0.8016 XYYZ 4.7114 YYYZ 3.8244 + XXZZ -37.4451 XYZZ 2.2039 YYZZ -18.4246 + XZZZ 11.5521 YZZZ 4.0399 ZZZZ -49.0107 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009613 -0.0007069 0.0003859 -0.0006954 0.0000120 -0.0000150 + 2 0.0022524 -0.0018242 0.0009931 -0.0015446 -0.0000560 -0.0000322 + 3 0.0021147 -0.0019645 0.0011536 -0.0012877 -0.0000401 -0.0000099 + 7 8 9 10 + 1 -0.0000244 0.0000858 0.0000121 -0.0000155 + 2 0.0000415 0.0000032 0.0000320 0.0001349 + 3 -0.0000098 -0.0000394 0.0000811 0.0000022 + Max gradient component = 2.252E-03 + RMS gradient = 9.164E-04 + Gradient time: CPU 5.93 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291447636 -0.3135580067 -0.1168504047 + 2 C -0.0908305768 0.4517552106 -0.3343582338 + 3 N -1.2411625892 -0.0104967011 0.4394693147 + 4 H 1.1342869770 -0.9900578209 0.7324803856 + 5 H 2.0660827992 0.3564858918 0.0710751848 + 6 H 1.4884796837 -0.9271267974 -0.9794531344 + 7 H -0.3717331951 0.4270488758 -1.3867375264 + 8 H 0.0514082444 1.5043013257 -0.0884531206 + 9 H -1.4306085763 -0.9845325230 0.2336636669 + 10 H -1.0310706774 0.0345780780 1.4295216085 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147771072 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013279 0.033491 0.071731 0.073251 0.079610 0.081666 + 0.115430 0.138510 0.158993 0.160000 0.160077 0.160300 + 0.190419 0.220603 0.289928 0.346563 0.347856 0.348271 + 0.349536 0.354827 0.371448 0.454061 0.456885 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003854 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.002198 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003439 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6842187638 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541210 + N ( 3) 2.550200 1.461418 + H ( 4) 1.089965 2.172006 2.585993 + H ( 5) 1.088496 2.196933 3.347978 1.766008 + H ( 6) 1.089825 2.193416 3.209767 1.749197 1.756546 + H ( 7) 2.173347 1.089485 2.069674 2.960944 2.841266 2.336457 + H ( 8) 2.166263 1.090191 2.059666 2.840231 2.324555 2.961776 + H ( 9) 2.765851 2.044599 1.013407 2.613757 3.749139 3.161569 + H ( 10) 2.759887 2.041875 1.013117 2.493636 3.396897 3.615011 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739428 + H ( 9) 2.395511 2.914149 + H ( 10) 2.919125 2.373970 1.621171 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650184983 3.46E-02 + 2 -134.9321579409 1.34E-02 + 3 -135.0967999780 3.96E-03 + 4 -135.1182773225 2.86E-03 + 5 -135.1474568751 2.87E-04 + 6 -135.1477565090 5.79E-05 + 7 -135.1477710427 8.47E-06 + 8 -135.1477713828 3.12E-06 + 9 -135.1477714204 8.72E-07 + 10 -135.1477714243 1.09E-07 + 11 -135.1477714243 2.61E-08 + 12 -135.1477714241 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 25.96 s + SCF energy in the final basis set = -135.1477714241 + Total energy in the final basis set = -135.1477714241 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332795 0.000000 + 2 C -0.122323 0.000000 + 3 N -0.423646 0.000000 + 4 H 0.098326 0.000000 + 5 H 0.103007 0.000000 + 6 H 0.104713 0.000000 + 7 H 0.115984 0.000000 + 8 H 0.114885 0.000000 + 9 H 0.170556 0.000000 + 10 H 0.171292 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0079 Y -0.7416 Z 0.2883 + Tot 1.2841 + Quadrupole Moments (Debye-Ang) + XX -24.3890 XY 2.2187 YY -20.1240 + XZ -0.1276 YZ 0.0224 ZZ -19.1913 + Octopole Moments (Debye-Ang^2) + XXX 3.9719 XXY -3.1793 XYY -1.7914 + YYY -1.1402 XXZ -0.5173 XYZ 0.6216 + YYZ 0.3166 XZZ -2.6206 YZZ -0.5907 + ZZZ 2.3344 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7011 XXXY 17.2098 XXYY -36.6710 + XYYY 11.3800 YYYY -53.6234 XXXZ 16.4697 + XXYZ 0.7992 XYYZ 4.7120 YYYZ 3.8290 + XXZZ -37.4536 XYZZ 2.2073 YYZZ -18.4254 + XZZZ 11.5542 YZZZ 4.0353 ZZZZ -49.0143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009695 -0.0007356 0.0004063 -0.0006979 0.0000385 -0.0000425 + 2 0.0022599 -0.0018696 0.0010597 -0.0015463 -0.0000479 -0.0000277 + 3 0.0020790 -0.0020534 0.0012002 -0.0012920 -0.0000145 0.0000115 + 7 8 9 10 + 1 0.0000150 0.0000382 0.0000175 -0.0000090 + 2 0.0000305 -0.0000178 0.0000412 0.0001182 + 3 -0.0000194 0.0000076 0.0000703 0.0000105 + Max gradient component = 2.260E-03 + RMS gradient = 9.297E-04 + Gradient time: CPU 5.98 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147771424 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009974 0.014764 0.072136 0.075811 0.081593 0.083102 + 0.115421 0.150935 0.159812 0.160015 0.160259 0.164044 + 0.204904 0.220484 0.290022 0.347592 0.347979 0.348540 + 0.349941 0.359087 0.380311 0.453988 0.458370 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.007875 + + Maximum Tolerance Cnvgd? + Gradient 0.000064 0.000300 YES + Displacement 0.004206 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541210 + N ( 3) 2.550200 1.461418 + H ( 4) 1.089965 2.172006 2.585993 + H ( 5) 1.088496 2.196933 3.347978 1.766008 + H ( 6) 1.089825 2.193416 3.209767 1.749197 1.756546 + H ( 7) 2.173347 1.089485 2.069674 2.960944 2.841266 2.336457 + H ( 8) 2.166263 1.090191 2.059666 2.840231 2.324555 2.961776 + H ( 9) 2.765851 2.044599 1.013407 2.613757 3.749139 3.161569 + H ( 10) 2.759887 2.041875 1.013117 2.493636 3.396897 3.615011 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739428 + H ( 9) 2.395511 2.914149 + H ( 10) 2.919125 2.373970 1.621171 + + Final energy is -135.147771424139 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089485 +H 1 1.090191 2 105.883100 +N 1 1.461418 2 107.561648 3 -113.841772 0 +H 4 1.013117 1 109.883153 2 177.762821 0 +H 4 1.013407 1 110.094283 2 -65.540221 0 +C 1 1.541210 2 110.227889 3 118.493682 0 +H 7 1.088496 1 112.174712 2 -106.596192 0 +H 7 1.089825 1 111.809009 2 14.240412 0 +H 7 1.089965 1 110.093746 2 132.701691 0 +$end + +PES scan, value: -10.0000 energy: -135.1477714241 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541210 + N ( 3) 2.550200 1.461418 + H ( 4) 1.089965 2.172006 2.585993 + H ( 5) 1.088496 2.196933 3.347978 1.766008 + H ( 6) 1.089825 2.193416 3.209767 1.749197 1.756546 + H ( 7) 2.173347 1.089485 2.069674 2.960944 2.841266 2.336457 + H ( 8) 2.166263 1.090191 2.059666 2.840231 2.324555 2.961776 + H ( 9) 2.765851 2.044599 1.013407 2.613757 3.749139 3.161569 + H ( 10) 2.759887 2.041875 1.013117 2.493636 3.396897 3.615011 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739428 + H ( 9) 2.395511 2.914149 + H ( 10) 2.919125 2.373970 1.621171 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650185003 3.46E-02 + 2 -134.9321579428 1.34E-02 + 3 -135.0967999800 3.96E-03 + 4 -135.1182773244 2.86E-03 + 5 -135.1474568770 2.87E-04 + 6 -135.1477565110 5.79E-05 + 7 -135.1477710447 8.47E-06 + 8 -135.1477713847 3.12E-06 + 9 -135.1477714223 8.72E-07 + 10 -135.1477714262 1.09E-07 + 11 -135.1477714263 2.61E-08 + 12 -135.1477714261 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.47 s + SCF energy in the final basis set = -135.1477714261 + Total energy in the final basis set = -135.1477714261 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.783 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.044 1.087 1.099 + 1.104 1.133 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.449 1.516 + 1.554 1.561 1.596 1.625 1.690 1.721 1.817 1.845 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.532 + 2.593 2.632 2.673 2.676 2.806 2.812 2.840 2.869 + 2.888 2.940 2.954 2.974 3.005 3.011 3.046 3.054 + 3.091 3.109 3.149 3.198 3.229 3.250 3.306 3.310 + 3.321 3.343 3.364 3.397 3.425 3.437 3.478 3.481 + 3.504 3.543 3.554 3.583 3.631 3.640 3.653 3.690 + 3.736 3.752 3.798 3.856 3.871 3.878 3.897 3.939 + 3.941 3.963 3.984 4.014 4.062 4.078 4.089 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.345 + 4.424 4.446 4.457 4.617 4.705 4.712 4.801 4.818 + 4.833 4.896 4.927 4.950 4.968 5.026 5.052 5.080 + 5.139 5.229 5.272 5.307 5.345 5.366 5.379 5.419 + 5.513 5.568 5.663 5.734 5.743 5.799 5.819 5.860 + 6.041 6.063 6.131 6.719 11.549 12.733 13.579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332795 0.000000 + 2 C -0.122323 0.000000 + 3 N -0.423646 0.000000 + 4 H 0.098326 0.000000 + 5 H 0.103007 0.000000 + 6 H 0.104713 0.000000 + 7 H 0.115984 0.000000 + 8 H 0.114885 0.000000 + 9 H 0.170556 0.000000 + 10 H 0.171292 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0079 Y -0.7416 Z 0.2883 + Tot 1.2841 + Quadrupole Moments (Debye-Ang) + XX -24.3890 XY 2.2187 YY -20.1240 + XZ -0.1276 YZ 0.0224 ZZ -19.1913 + Octopole Moments (Debye-Ang^2) + XXX 3.9719 XXY -3.1793 XYY -1.7914 + YYY -1.1402 XXZ -0.5173 XYZ 0.6216 + YYZ 0.3166 XZZ -2.6206 YZZ -0.5907 + ZZZ 2.3344 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.7011 XXXY 17.2098 XXYY -36.6710 + XYYY 11.3800 YYYY -53.6234 XXXZ 16.4697 + XXYZ 0.7992 XYYZ 4.7120 YYYZ 3.8290 + XXZZ -37.4536 XYZZ 2.2073 YYZZ -18.4254 + XZZZ 11.5542 YZZZ 4.0353 ZZZZ -49.0143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009695 -0.0007356 0.0004063 -0.0006979 0.0000385 -0.0000425 + 2 0.0022599 -0.0018696 0.0010597 -0.0015463 -0.0000479 -0.0000277 + 3 0.0020790 -0.0020534 0.0012002 -0.0012920 -0.0000145 0.0000115 + 7 8 9 10 + 1 0.0000150 0.0000382 0.0000175 -0.0000090 + 2 0.0000305 -0.0000178 0.0000412 0.0001182 + 3 -0.0000194 0.0000076 0.0000703 0.0000105 + Max gradient component = 2.260E-03 + RMS gradient = 9.297E-04 + Gradient time: CPU 6.01 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2291670834 -0.3134068376 -0.1168054323 + 2 C -0.0908601088 0.4517509301 -0.3344983996 + 3 N -1.2410662493 -0.0103233548 0.4396173054 + 4 H 1.1343240532 -0.9895703076 0.7328014715 + 5 H 2.0662526414 0.3565861864 0.0708690844 + 6 H 1.4881569366 -0.9274717030 -0.9791086122 + 7 H -0.3715103605 0.4269125786 -1.3869225944 + 8 H 0.0510443688 1.5042589679 -0.0883151697 + 9 H -1.4312227582 -0.9840781050 0.2331347219 + 10 H -1.0302887533 0.0337391779 1.4295853656 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147771426 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -10.000 0.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053915 0.071962 0.075678 0.080980 + 0.081659 0.115564 0.136712 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220121 0.284120 0.347906 0.348167 + 0.348329 0.348722 0.349870 0.367874 0.454069 0.454546 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01640079 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01367600 + Step Taken. Stepsize is 0.171936 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171929 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.272249 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2343454368 -0.2986932920 -0.1039892766 + 2 C -0.0983753434 0.4328153562 -0.3572064014 + 3 N -1.2361957338 -0.0008949558 0.4509156961 + 4 H 1.1049879203 -1.0519721905 0.6731046150 + 5 H 2.0693262126 0.3652201569 0.1122731250 + 6 H 1.5048317125 -0.8913201198 -0.9777315446 + 7 H -0.3463860251 0.4171769652 -1.4179544666 + 8 H 0.0128232689 1.4841646982 -0.0910146395 + 9 H -1.4341634848 -0.9794130497 0.2767915312 + 10 H -1.0071971108 0.0713139641 1.4351691019 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7025404123 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541223 + N ( 3) 2.549544 1.461438 + H ( 4) 1.089971 2.171225 2.575902 + H ( 5) 1.088459 2.218989 3.342932 1.803584 + H ( 6) 1.089860 2.169944 3.216694 1.706149 1.756604 + H ( 7) 2.176623 1.089468 2.111687 2.938948 2.860063 2.309322 + H ( 8) 2.161219 1.090210 2.014731 2.865082 2.350014 2.941986 + H ( 9) 2.780164 2.044669 1.013414 2.570918 3.756267 3.196761 + H ( 10) 2.744162 2.041874 1.013119 2.510745 3.361760 3.613730 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740191 + H ( 9) 2.450691 2.880671 + H ( 10) 2.949001 2.316425 1.621162 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17795 function pairs ( 22285 Cartesian) + Smallest overlap matrix eigenvalue = 6.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0663721862 3.46E-02 + 2 -134.9300593096 1.34E-02 + 3 -135.0946651943 3.96E-03 + 4 -135.1161791108 2.86E-03 + 5 -135.1453868251 2.87E-04 + 6 -135.1456861336 5.81E-05 + 7 -135.1457007754 8.54E-06 + 8 -135.1457011221 3.11E-06 + 9 -135.1457011595 8.80E-07 + 10 -135.1457011635 1.18E-07 + 11 -135.1457011636 3.09E-08 + 12 -135.1457011634 7.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.68 s + SCF energy in the final basis set = -135.1457011634 + Total energy in the final basis set = -135.1457011634 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.481 -0.472 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.194 0.231 + 0.256 0.300 0.320 0.345 0.367 0.383 0.415 0.451 + 0.464 0.474 0.508 0.509 0.522 0.526 0.533 0.587 + 0.597 0.604 0.609 0.651 0.783 0.810 0.858 0.883 + 0.943 0.961 0.970 0.994 1.016 1.050 1.086 1.100 + 1.101 1.128 1.148 1.157 1.225 1.241 1.292 1.311 + 1.330 1.336 1.348 1.368 1.387 1.404 1.442 1.511 + 1.550 1.559 1.599 1.625 1.690 1.717 1.812 1.856 + 2.201 2.240 2.286 2.369 2.404 2.497 2.504 2.541 + 2.597 2.630 2.673 2.675 2.800 2.814 2.841 2.877 + 2.886 2.933 2.953 2.968 3.003 3.017 3.042 3.069 + 3.092 3.111 3.146 3.199 3.231 3.246 3.289 3.302 + 3.327 3.341 3.366 3.401 3.424 3.443 3.473 3.483 + 3.504 3.538 3.548 3.590 3.611 3.647 3.655 3.697 + 3.734 3.744 3.801 3.852 3.874 3.883 3.892 3.918 + 3.940 3.974 3.991 4.011 4.068 4.077 4.090 4.112 + 4.159 4.182 4.196 4.263 4.269 4.306 4.343 4.350 + 4.415 4.450 4.456 4.628 4.694 4.700 4.804 4.814 + 4.841 4.891 4.919 4.952 4.981 5.037 5.052 5.080 + 5.142 5.230 5.249 5.316 5.365 5.373 5.387 5.422 + 5.514 5.572 5.661 5.728 5.737 5.806 5.820 5.860 + 6.031 6.065 6.142 6.718 11.540 12.738 13.581 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.481 -0.472 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.194 0.231 + 0.256 0.300 0.320 0.345 0.367 0.383 0.415 0.451 + 0.464 0.474 0.508 0.509 0.522 0.526 0.533 0.587 + 0.597 0.604 0.609 0.651 0.783 0.810 0.858 0.883 + 0.943 0.961 0.970 0.994 1.016 1.050 1.086 1.100 + 1.101 1.128 1.148 1.157 1.225 1.241 1.292 1.311 + 1.330 1.336 1.348 1.368 1.387 1.404 1.442 1.511 + 1.550 1.559 1.599 1.625 1.690 1.717 1.812 1.856 + 2.201 2.240 2.286 2.369 2.404 2.497 2.504 2.541 + 2.597 2.630 2.673 2.675 2.800 2.814 2.841 2.877 + 2.886 2.933 2.953 2.968 3.003 3.017 3.042 3.069 + 3.092 3.111 3.146 3.199 3.231 3.246 3.289 3.302 + 3.327 3.341 3.366 3.401 3.424 3.443 3.473 3.483 + 3.504 3.538 3.548 3.590 3.611 3.647 3.655 3.697 + 3.734 3.744 3.801 3.852 3.874 3.883 3.892 3.918 + 3.940 3.974 3.991 4.011 4.068 4.077 4.090 4.112 + 4.159 4.182 4.196 4.263 4.269 4.306 4.343 4.350 + 4.415 4.450 4.456 4.628 4.694 4.700 4.804 4.814 + 4.841 4.891 4.919 4.952 4.981 5.037 5.052 5.080 + 5.142 5.230 5.249 5.316 5.365 5.373 5.387 5.422 + 5.514 5.572 5.661 5.728 5.737 5.806 5.820 5.860 + 6.031 6.065 6.142 6.718 11.540 12.738 13.581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336072 0.000000 + 2 C -0.120914 0.000000 + 3 N -0.423912 0.000000 + 4 H 0.099455 0.000000 + 5 H 0.107921 0.000000 + 6 H 0.100770 0.000000 + 7 H 0.118901 0.000000 + 8 H 0.112095 0.000000 + 9 H 0.167562 0.000000 + 10 H 0.174194 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0072 Y -0.7451 Z 0.2856 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.4062 XY 2.2027 YY -20.0973 + XZ -0.1661 YZ 0.0158 ZZ -19.2111 + Octopole Moments (Debye-Ang^2) + XXX 4.0798 XXY -3.0434 XYY -1.7718 + YYY -1.4847 XXZ -0.4699 XYZ 0.6342 + YYZ 0.4738 XZZ -2.7561 YZZ -0.3845 + ZZZ 2.1633 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.9056 XXXY 17.6565 XXYY -36.5286 + XYYY 11.2287 YYYY -52.8003 XXXZ 16.6770 + XXYZ 0.7486 XYYZ 4.7523 YYYZ 3.7547 + XXZZ -37.9179 XYZZ 2.3640 YYZZ -18.4779 + XZZZ 11.5083 YZZZ 4.1604 ZZZZ -49.7202 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0042387 -0.0043418 0.0029237 -0.0022459 0.0019578 -0.0030752 + 2 0.0113268 -0.0118836 0.0066507 -0.0059714 0.0008763 -0.0020767 + 3 0.0100621 -0.0125105 0.0066681 -0.0059450 -0.0029910 0.0025526 + 7 8 9 10 + 1 0.0039508 -0.0035481 0.0008162 -0.0006762 + 2 0.0026401 -0.0017167 0.0004555 -0.0003010 + 3 -0.0020591 0.0040759 -0.0006269 0.0007737 + Max gradient component = 1.251E-02 + RMS gradient = 5.268E-03 + Gradient time: CPU 5.89 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2343454368 -0.2986932920 -0.1039892766 + 2 C -0.0983753434 0.4328153562 -0.3572064014 + 3 N -1.2361957338 -0.0008949558 0.4509156961 + 4 H 1.1049879203 -1.0519721905 0.6731046150 + 5 H 2.0693262126 0.3652201569 0.1122731250 + 6 H 1.5048317125 -0.8913201198 -0.9777315446 + 7 H -0.3463860251 0.4171769652 -1.4179544666 + 8 H 0.0128232689 1.4841646982 -0.0910146395 + 9 H -1.4341634848 -0.9794130497 0.2767915312 + 10 H -1.0071971108 0.0713139641 1.4351691019 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145701163 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -0.149 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956096 0.045001 0.065330 0.071962 0.076446 0.081046 + 0.081874 0.115565 0.146759 0.160000 0.166144 0.220128 + 0.284258 0.347982 0.348168 0.348589 0.349264 0.351837 + 0.368058 0.454128 0.454666 1.049158 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005780 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079552 + Step Taken. Stepsize is 0.091531 + + Maximum Tolerance Cnvgd? + Gradient 0.008513 0.000300 NO + Displacement 0.066752 0.001200 NO + Energy change 0.002070 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080701 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2341956171 -0.3010681463 -0.1048255008 + 2 C -0.0984163598 0.4330716031 -0.3559268523 + 3 N -1.2381590694 -0.0011374179 0.4504569782 + 4 H 1.1053220093 -1.0588437389 0.6677089991 + 5 H 2.0605663116 0.3653648461 0.1278626449 + 6 H 1.5217477871 -0.8804164411 -0.9844143095 + 7 H -0.3640607840 0.4102507153 -1.4110224952 + 8 H 0.0289371867 1.4872209892 -0.1036671976 + 9 H -1.4429965788 -0.9795477863 0.2815310295 + 10 H -1.0031392668 0.0735029098 1.4326544443 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6630555353 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542034 + N ( 3) 2.551634 1.462124 + H ( 4) 1.089790 2.173161 2.580280 + H ( 5) 1.086814 2.213559 3.334663 1.797859 + H ( 6) 1.091791 2.178343 3.232503 1.713114 1.754838 + H ( 7) 2.183243 1.088262 2.097235 2.939124 2.872107 2.324670 + H ( 8) 2.156531 1.091368 2.031698 2.869856 2.332313 2.934264 + H ( 9) 2.788721 2.051766 1.013795 2.578633 3.755976 3.225237 + H ( 10) 2.740404 2.036378 1.012678 2.512560 3.342747 3.623153 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738819 + H ( 9) 2.441389 2.898261 + H ( 10) 2.933994 2.328962 1.620949 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17792 function pairs ( 22282 Cartesian) + Smallest overlap matrix eigenvalue = 6.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0637731308 3.46E-02 + 2 -134.9305946776 1.34E-02 + 3 -135.0953124775 3.96E-03 + 4 -135.1167861692 2.86E-03 + 5 -135.1459699852 2.87E-04 + 6 -135.1462693822 5.80E-05 + 7 -135.1462839942 8.53E-06 + 8 -135.1462843394 3.10E-06 + 9 -135.1462843766 8.79E-07 + 10 -135.1462843806 1.15E-07 + 11 -135.1462843806 2.96E-08 + 12 -135.1462843805 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.40 s + SCF energy in the final basis set = -135.1462843805 + Total energy in the final basis set = -135.1462843805 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.480 -0.473 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.195 0.231 + 0.256 0.302 0.318 0.345 0.367 0.384 0.414 0.451 + 0.465 0.473 0.507 0.509 0.522 0.526 0.533 0.587 + 0.596 0.604 0.610 0.650 0.784 0.814 0.855 0.883 + 0.945 0.961 0.971 0.993 1.016 1.051 1.085 1.100 + 1.102 1.126 1.151 1.154 1.227 1.239 1.292 1.313 + 1.330 1.336 1.345 1.367 1.386 1.403 1.442 1.514 + 1.550 1.558 1.597 1.625 1.691 1.719 1.811 1.855 + 2.202 2.240 2.285 2.372 2.401 2.497 2.504 2.539 + 2.595 2.631 2.673 2.674 2.798 2.815 2.838 2.879 + 2.885 2.935 2.956 2.968 3.001 3.015 3.043 3.069 + 3.089 3.111 3.146 3.198 3.230 3.248 3.293 3.305 + 3.323 3.340 3.368 3.398 3.424 3.441 3.475 3.488 + 3.504 3.537 3.546 3.589 3.612 3.645 3.653 3.694 + 3.734 3.747 3.798 3.854 3.877 3.881 3.891 3.922 + 3.940 3.969 3.986 4.010 4.068 4.078 4.089 4.110 + 4.163 4.179 4.196 4.267 4.270 4.307 4.344 4.350 + 4.419 4.448 4.455 4.621 4.695 4.704 4.802 4.809 + 4.843 4.893 4.918 4.956 4.983 5.030 5.046 5.077 + 5.139 5.231 5.252 5.315 5.361 5.370 5.386 5.423 + 5.515 5.573 5.660 5.728 5.743 5.802 5.821 5.859 + 6.033 6.063 6.137 6.718 11.524 12.732 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.480 -0.473 -0.420 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.195 0.231 + 0.256 0.302 0.318 0.345 0.367 0.384 0.414 0.451 + 0.465 0.473 0.507 0.509 0.522 0.526 0.533 0.587 + 0.596 0.604 0.610 0.650 0.784 0.814 0.855 0.883 + 0.945 0.961 0.971 0.993 1.016 1.051 1.085 1.100 + 1.102 1.126 1.151 1.154 1.227 1.239 1.292 1.313 + 1.330 1.336 1.345 1.367 1.386 1.403 1.442 1.514 + 1.550 1.558 1.597 1.625 1.691 1.719 1.811 1.855 + 2.202 2.240 2.285 2.372 2.401 2.497 2.504 2.539 + 2.595 2.631 2.673 2.674 2.798 2.815 2.838 2.879 + 2.885 2.935 2.956 2.968 3.001 3.015 3.043 3.069 + 3.089 3.111 3.146 3.198 3.230 3.248 3.293 3.305 + 3.323 3.340 3.368 3.398 3.424 3.441 3.475 3.488 + 3.504 3.537 3.546 3.589 3.612 3.645 3.653 3.694 + 3.734 3.747 3.798 3.854 3.877 3.881 3.891 3.922 + 3.940 3.969 3.986 4.010 4.068 4.078 4.089 4.110 + 4.163 4.179 4.196 4.267 4.270 4.307 4.344 4.350 + 4.419 4.448 4.455 4.621 4.695 4.704 4.802 4.809 + 4.843 4.893 4.918 4.956 4.983 5.030 5.046 5.077 + 5.139 5.231 5.252 5.315 5.361 5.370 5.386 5.423 + 5.515 5.573 5.660 5.728 5.743 5.802 5.821 5.859 + 6.033 6.063 6.137 6.718 11.524 12.732 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336181 0.000000 + 2 C -0.121255 0.000000 + 3 N -0.423960 0.000000 + 4 H 0.099750 0.000000 + 5 H 0.107967 0.000000 + 6 H 0.100696 0.000000 + 7 H 0.118955 0.000000 + 8 H 0.112284 0.000000 + 9 H 0.168883 0.000000 + 10 H 0.172860 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0077 Y -0.7459 Z 0.2848 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.3755 XY 2.2374 YY -20.0886 + XZ -0.1346 YZ 0.0032 ZZ -19.2408 + Octopole Moments (Debye-Ang^2) + XXX 4.0177 XXY -3.1358 XYY -1.7497 + YYY -1.4229 XXZ -0.5153 XYZ 0.6735 + YYZ 0.4751 XZZ -2.6965 YZZ -0.3936 + ZZZ 2.1456 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2640 XXXY 17.7009 XXYY -36.5322 + XYYY 11.3606 YYYY -52.7878 XXXZ 16.6904 + XXYZ 0.7533 XYYZ 4.7457 YYYZ 3.6663 + XXZZ -37.9072 XYZZ 2.3530 YYZZ -18.4830 + XZZZ 11.5926 YZZZ 4.2013 ZZZZ -49.8115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0041464 -0.0034858 0.0014577 -0.0017866 0.0008629 -0.0019831 + 2 0.0112994 -0.0094543 0.0040342 -0.0053097 0.0002658 -0.0025765 + 3 0.0108357 -0.0104396 0.0044036 -0.0053383 -0.0030647 0.0012924 + 7 8 9 10 + 1 0.0021428 -0.0013226 -0.0001770 0.0001454 + 2 0.0024550 -0.0006247 -0.0001144 0.0000252 + 3 -0.0006850 0.0030049 0.0001016 -0.0001105 + Max gradient component = 1.130E-02 + RMS gradient = 4.529E-03 + Gradient time: CPU 6.08 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2341956171 -0.3010681463 -0.1048255008 + 2 C -0.0984163598 0.4330716031 -0.3559268523 + 3 N -1.2381590694 -0.0011374179 0.4504569782 + 4 H 1.1053220093 -1.0588437389 0.6677089991 + 5 H 2.0605663116 0.3653648461 0.1278626449 + 6 H 1.5217477871 -0.8804164411 -0.9844143095 + 7 H -0.3640607840 0.4102507153 -1.4110224952 + 8 H 0.0289371867 1.4872209892 -0.1036671976 + 9 H -1.4429965788 -0.9795477863 0.2815310295 + 10 H -1.0031392668 0.0735029098 1.4326544443 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146284380 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938171 0.019506 0.045007 0.071962 0.075083 0.081104 + 0.081765 0.115581 0.144201 0.159867 0.160000 0.205509 + 0.220121 0.284979 0.348004 0.348149 0.348596 0.349427 + 0.361808 0.375307 0.454287 0.457932 1.075965 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00138910 + Step Taken. Stepsize is 0.256774 + + Maximum Tolerance Cnvgd? + Gradient 0.004032 0.000300 NO + Displacement 0.190801 0.001200 NO + Energy change -0.000583 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.200100 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2309255063 -0.3124972294 -0.1140094524 + 2 C -0.0971963410 0.4352007797 -0.3511240121 + 3 N -1.2375420659 0.0042336885 0.4554522135 + 4 H 1.0989765524 -1.0762009052 0.6513989558 + 5 H 2.0369340737 0.3557453601 0.1735772819 + 6 H 1.5603186243 -0.8462439770 -1.0091987409 + 7 H -0.3979756527 0.3842954099 -1.3951269817 + 8 H 0.0546588821 1.4953755605 -0.1386874318 + 9 H -1.4383425573 -0.9750529519 0.2894796096 + 10 H -1.0067601688 0.0835417976 1.4385962987 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6492240978 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542460 + N ( 3) 2.553025 1.461741 + H ( 4) 1.089268 2.172606 2.581676 + H ( 5) 1.085774 2.199122 3.305330 1.777230 + H ( 6) 1.093046 2.196023 3.270556 1.738764 1.752398 + H ( 7) 2.186344 1.087659 2.067356 2.926121 2.896625 2.344799 + H ( 8) 2.156992 1.091861 2.060653 2.885800 2.307744 2.916845 + H ( 9) 2.779708 2.048868 1.013346 2.564996 3.723171 3.270340 + H ( 10) 2.752212 2.038153 1.012977 2.529587 3.307332 3.666892 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737244 + H ( 9) 2.401685 2.918115 + H ( 10) 2.913942 2.368060 1.620912 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0632913605 3.46E-02 + 2 -134.9315824820 1.34E-02 + 3 -135.0962719682 3.96E-03 + 4 -135.1176913288 2.86E-03 + 5 -135.1468449369 2.86E-04 + 6 -135.1471433529 5.79E-05 + 7 -135.1471579067 8.50E-06 + 8 -135.1471582488 3.10E-06 + 9 -135.1471582859 8.73E-07 + 10 -135.1471582898 1.10E-07 + 11 -135.1471582899 2.65E-08 + 12 -135.1471582897 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.68 s + SCF energy in the final basis set = -135.1471582897 + Total energy in the final basis set = -135.1471582897 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.474 -0.420 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.308 0.314 0.344 0.367 0.384 0.413 0.451 + 0.465 0.471 0.507 0.509 0.522 0.527 0.533 0.586 + 0.596 0.604 0.611 0.647 0.784 0.822 0.849 0.884 + 0.949 0.959 0.973 0.991 1.016 1.056 1.079 1.099 + 1.108 1.123 1.148 1.155 1.230 1.237 1.293 1.318 + 1.330 1.336 1.342 1.366 1.384 1.403 1.443 1.520 + 1.551 1.558 1.596 1.626 1.691 1.717 1.813 1.848 + 2.205 2.238 2.283 2.375 2.397 2.497 2.511 2.532 + 2.592 2.630 2.674 2.676 2.795 2.819 2.832 2.883 + 2.886 2.937 2.961 2.970 2.997 3.011 3.051 3.064 + 3.089 3.108 3.148 3.199 3.229 3.251 3.304 3.311 + 3.315 3.343 3.365 3.401 3.425 3.431 3.479 3.496 + 3.507 3.534 3.545 3.587 3.624 3.636 3.650 3.687 + 3.736 3.751 3.798 3.859 3.875 3.881 3.891 3.935 + 3.942 3.960 3.975 4.009 4.062 4.080 4.091 4.108 + 4.171 4.174 4.200 4.271 4.274 4.310 4.344 4.347 + 4.432 4.442 4.456 4.606 4.704 4.707 4.801 4.812 + 4.838 4.892 4.924 4.961 4.981 5.019 5.040 5.081 + 5.139 5.235 5.265 5.316 5.349 5.358 5.381 5.427 + 5.515 5.576 5.660 5.730 5.746 5.796 5.824 5.859 + 6.040 6.062 6.133 6.718 11.504 12.734 13.625 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.474 -0.420 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.308 0.314 0.344 0.367 0.384 0.413 0.451 + 0.465 0.471 0.507 0.509 0.522 0.527 0.533 0.586 + 0.596 0.604 0.611 0.647 0.784 0.822 0.849 0.884 + 0.949 0.959 0.973 0.991 1.016 1.056 1.079 1.099 + 1.108 1.123 1.148 1.155 1.230 1.237 1.293 1.318 + 1.330 1.336 1.342 1.366 1.384 1.403 1.443 1.520 + 1.551 1.558 1.596 1.626 1.691 1.717 1.813 1.848 + 2.205 2.238 2.283 2.375 2.397 2.497 2.511 2.532 + 2.592 2.630 2.674 2.676 2.795 2.819 2.832 2.883 + 2.886 2.937 2.961 2.970 2.997 3.011 3.051 3.064 + 3.089 3.108 3.148 3.199 3.229 3.251 3.304 3.311 + 3.315 3.343 3.365 3.401 3.425 3.431 3.479 3.496 + 3.507 3.534 3.545 3.587 3.624 3.636 3.650 3.687 + 3.736 3.751 3.798 3.859 3.875 3.881 3.891 3.935 + 3.942 3.960 3.975 4.009 4.062 4.080 4.091 4.108 + 4.171 4.174 4.200 4.271 4.274 4.310 4.344 4.347 + 4.432 4.442 4.456 4.606 4.704 4.707 4.801 4.812 + 4.838 4.892 4.924 4.961 4.981 5.019 5.040 5.081 + 5.139 5.235 5.265 5.316 5.349 5.358 5.381 5.427 + 5.515 5.576 5.660 5.730 5.746 5.796 5.824 5.859 + 6.040 6.062 6.133 6.718 11.504 12.734 13.625 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335776 0.000000 + 2 C -0.122142 0.000000 + 3 N -0.423633 0.000000 + 4 H 0.099833 0.000000 + 5 H 0.106719 0.000000 + 6 H 0.101935 0.000000 + 7 H 0.117754 0.000000 + 8 H 0.113808 0.000000 + 9 H 0.170499 0.000000 + 10 H 0.171003 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0103 Y -0.7372 Z 0.2943 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3585 XY 2.2489 YY -20.1009 + XZ -0.1185 YZ 0.0091 ZZ -19.2358 + Octopole Moments (Debye-Ang^2) + XXX 3.9206 XXY -3.2389 XYY -1.7396 + YYY -1.2229 XXZ -0.5713 XYZ 0.7297 + YYZ 0.4752 XZZ -2.5809 YZZ -0.4221 + ZZZ 2.1983 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.5021 XXXY 17.7035 XXYY -36.6053 + XYYY 11.8592 YYYY -52.8293 XXXZ 16.9091 + XXYZ 0.8326 XYYZ 4.8354 YYYZ 3.3535 + XXZZ -37.5582 XYZZ 2.3988 YYZZ -18.5746 + XZZZ 11.7711 YZZZ 4.2588 ZZZZ -50.1325 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0021580 -0.0013889 -0.0002092 -0.0008722 -0.0008708 0.0004151 + 2 0.0065480 -0.0041486 0.0002427 -0.0024426 -0.0002753 -0.0020191 + 3 0.0075824 -0.0040840 0.0001437 -0.0026777 -0.0022520 -0.0006839 + 7 8 9 10 + 1 -0.0006633 0.0012985 -0.0003627 0.0004955 + 2 0.0014064 0.0004430 -0.0000555 0.0003010 + 3 0.0010432 0.0007781 0.0004245 -0.0002744 + Max gradient component = 7.582E-03 + RMS gradient = 2.396E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2309255063 -0.3124972294 -0.1140094524 + 2 C -0.0971963410 0.4352007797 -0.3511240121 + 3 N -1.2375420659 0.0042336885 0.4554522135 + 4 H 1.0989765524 -1.0762009052 0.6513989558 + 5 H 2.0369340737 0.3557453601 0.1735772819 + 6 H 1.5603186243 -0.8462439770 -1.0091987409 + 7 H -0.3979756527 0.3842954099 -1.3951269817 + 8 H 0.0546588821 1.4953755605 -0.1386874318 + 9 H -1.4383425573 -0.9750529519 0.2894796096 + 10 H -1.0067601688 0.0835417976 1.4385962987 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147158290 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 -0.001 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912155 0.013612 0.045034 0.071962 0.075017 0.081104 + 0.081914 0.115650 0.148514 0.159969 0.160000 0.161783 + 0.213966 0.220681 0.285031 0.348050 0.348167 0.348632 + 0.349427 0.366033 0.381368 0.454290 0.457977 1.120107 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000369 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00031495 + Step Taken. Stepsize is 0.130863 + + Maximum Tolerance Cnvgd? + Gradient 0.003206 0.000300 NO + Displacement 0.094823 0.001200 NO + Energy change -0.000874 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101420 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2284507256 -0.3183464133 -0.1204571153 + 2 C -0.0963522871 0.4380399227 -0.3494291134 + 3 N -1.2351323029 0.0075753989 0.4599215220 + 4 H 1.0932378293 -1.0847272398 0.6416203092 + 5 H 2.0291476478 0.3440323963 0.2003933532 + 6 H 1.5716865696 -0.8249188227 -1.0235858344 + 7 H -0.4033878782 0.3683743086 -1.3916125619 + 8 H 0.0554085930 1.5010527167 -0.1563149625 + 9 H -1.4298016770 -0.9733164547 0.2959002298 + 10 H -1.0092603670 0.0906317201 1.4439219138 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6508220665 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542612 + N ( 3) 2.551922 1.461906 + H ( 4) 1.089213 2.171664 2.578264 + H ( 5) 1.087569 2.197474 3.291820 1.764076 + H ( 6) 1.090902 2.198160 3.282084 1.751949 1.753238 + H ( 7) 2.179523 1.088701 2.061590 2.912976 2.907285 2.336731 + H ( 8) 2.165070 1.091018 2.067781 2.898284 2.315509 2.908849 + H ( 9) 2.769232 2.046085 1.013384 2.549051 3.702548 3.282072 + H ( 10) 2.760778 2.042107 1.013002 2.538829 3.292795 3.686206 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737646 + H ( 9) 2.387752 2.921104 + H ( 10) 2.912813 2.384023 1.620739 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0629045731 3.46E-02 + 2 -134.9318001318 1.34E-02 + 3 -135.0964848790 3.96E-03 + 4 -135.1178856562 2.86E-03 + 5 -135.1470469939 2.86E-04 + 6 -135.1473454286 5.79E-05 + 7 -135.1473599725 8.49E-06 + 8 -135.1473603143 3.10E-06 + 9 -135.1473603514 8.73E-07 + 10 -135.1473603553 1.09E-07 + 11 -135.1473603553 2.59E-08 + 12 -135.1473603551 5.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.97 s + SCF energy in the final basis set = -135.1473603551 + Total energy in the final basis set = -135.1473603551 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.567 -0.503 + -0.479 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.527 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.952 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.111 1.122 1.146 1.154 1.229 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.442 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.845 + 2.206 2.237 2.283 2.375 2.397 2.497 2.515 2.528 + 2.592 2.630 2.674 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.961 2.970 2.997 3.010 3.054 3.061 + 3.090 3.106 3.148 3.199 3.229 3.251 3.305 3.313 + 3.314 3.345 3.362 3.403 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.629 3.633 3.649 3.685 + 3.737 3.749 3.798 3.860 3.873 3.879 3.892 3.937 + 3.945 3.957 3.974 4.008 4.060 4.081 4.092 4.107 + 4.172 4.174 4.202 4.271 4.275 4.310 4.344 4.345 + 4.434 4.440 4.456 4.603 4.704 4.710 4.802 4.815 + 4.834 4.889 4.924 4.961 4.979 5.017 5.041 5.083 + 5.139 5.237 5.268 5.317 5.346 5.354 5.380 5.427 + 5.515 5.577 5.661 5.733 5.742 5.797 5.823 5.858 + 6.041 6.061 6.131 6.718 11.498 12.734 13.632 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.567 -0.503 + -0.479 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.527 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.952 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.111 1.122 1.146 1.154 1.229 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.442 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.845 + 2.206 2.237 2.283 2.375 2.397 2.497 2.515 2.528 + 2.592 2.630 2.674 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.961 2.970 2.997 3.010 3.054 3.061 + 3.090 3.106 3.148 3.199 3.229 3.251 3.305 3.313 + 3.314 3.345 3.362 3.403 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.629 3.633 3.649 3.685 + 3.737 3.749 3.798 3.860 3.873 3.879 3.892 3.937 + 3.945 3.957 3.974 4.008 4.060 4.081 4.092 4.107 + 4.172 4.174 4.202 4.271 4.275 4.310 4.344 4.345 + 4.434 4.440 4.456 4.603 4.704 4.710 4.802 4.815 + 4.834 4.889 4.924 4.961 4.979 5.017 5.041 5.083 + 5.139 5.237 5.268 5.317 5.346 5.354 5.380 5.427 + 5.515 5.577 5.661 5.733 5.742 5.797 5.823 5.858 + 6.041 6.061 6.131 6.718 11.498 12.734 13.632 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335684 0.000000 + 2 C -0.122269 0.000000 + 3 N -0.423688 0.000000 + 4 H 0.099727 0.000000 + 5 H 0.105397 0.000000 + 6 H 0.103355 0.000000 + 7 H 0.116344 0.000000 + 8 H 0.115327 0.000000 + 9 H 0.170792 0.000000 + 10 H 0.170699 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0129 Y -0.7292 Z 0.3010 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.3787 XY 2.2270 YY -20.1130 + XZ -0.1284 YZ 0.0191 ZZ -19.2020 + Octopole Moments (Debye-Ang^2) + XXX 3.8932 XXY -3.2682 XYY -1.7844 + YYY -1.1264 XXZ -0.5526 XYZ 0.7424 + YYZ 0.4862 XZZ -2.5086 YZZ -0.4441 + ZZZ 2.2303 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.2887 XXXY 17.6555 XXYY -36.6596 + XYYY 12.0848 YYYY -52.8530 XXXZ 17.1125 + XXYZ 0.8740 XYYZ 4.9003 YYYZ 3.2027 + XXZZ -37.3336 XYZZ 2.4450 YYZZ -18.6563 + XZZZ 11.8335 YZZZ 4.3106 ZZZZ -50.3638 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006304 -0.0002940 -0.0002542 -0.0003208 -0.0005486 0.0005583 + 2 0.0021286 -0.0010542 -0.0004722 -0.0007426 -0.0001132 -0.0007082 + 3 0.0032037 -0.0011166 -0.0004092 -0.0009190 -0.0009982 -0.0005195 + 7 8 9 10 + 1 -0.0007711 0.0010565 -0.0002153 0.0001588 + 2 0.0005890 0.0003824 -0.0001961 0.0001865 + 3 0.0006489 -0.0000186 0.0003284 -0.0002000 + Max gradient component = 3.204E-03 + RMS gradient = 9.111E-04 + Gradient time: CPU 5.93 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2284507256 -0.3183464133 -0.1204571153 + 2 C -0.0963522871 0.4380399227 -0.3494291134 + 3 N -1.2351323029 0.0075753989 0.4599215220 + 4 H 1.0932378293 -1.0847272398 0.6416203092 + 5 H 2.0291476478 0.3440323963 0.2003933532 + 6 H 1.5716865696 -0.8249188227 -1.0235858344 + 7 H -0.4033878782 0.3683743086 -1.3916125619 + 8 H 0.0554085930 1.5010527167 -0.1563149625 + 9 H -1.4298016770 -0.9733164547 0.2959002298 + 10 H -1.0092603670 0.0906317201 1.4439219138 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147360355 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879082 0.012115 0.045060 0.071969 0.074966 0.081081 + 0.081620 0.115597 0.142509 0.158474 0.159981 0.160000 + 0.160242 0.194706 0.220645 0.284908 0.348037 0.348156 + 0.348447 0.349427 0.355491 0.371180 0.454313 0.457210 + 1.160609 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000289 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007237 + Step Taken. Stepsize is 0.049742 + + Maximum Tolerance Cnvgd? + Gradient 0.002749 0.000300 NO + Displacement 0.032907 0.001200 NO + Energy change -0.000202 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2274868238 -0.3203595394 -0.1234984366 + 2 C -0.0961227995 0.4392176111 -0.3486627865 + 3 N -1.2339792584 0.0096764387 0.4621190655 + 4 H 1.0914606280 -1.0876588041 0.6376749424 + 5 H 2.0279441088 0.3375349490 0.2113790728 + 6 H 1.5726600944 -0.8162014546 -1.0298559591 + 7 H -0.4004196537 0.3606104761 -1.3917191545 + 8 H 0.0499773548 1.5032599813 -0.1616479661 + 9 H -1.4253256176 -0.9717411633 0.2981315563 + 10 H -1.0096848274 0.0940590379 1.4464374062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6598043761 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542595 + N ( 3) 2.551605 1.461708 + H ( 4) 1.089328 2.171306 2.577331 + H ( 5) 1.088899 2.199010 3.287933 1.757813 + H ( 6) 1.089260 2.196574 3.284096 1.756673 1.754724 + H ( 7) 2.173059 1.089377 2.062691 2.905449 2.909881 2.325699 + H ( 8) 2.171076 1.090186 2.066016 2.904559 2.326030 2.907275 + H ( 9) 2.763962 2.043509 1.013255 2.542231 3.694158 3.282630 + H ( 10) 2.764304 2.043554 1.013070 2.542708 3.288136 3.691762 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738269 + H ( 9) 2.383524 2.917798 + H ( 10) 2.915028 2.386351 1.620893 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0635493730 3.46E-02 + 2 -134.9318865901 1.34E-02 + 3 -135.0965381695 3.95E-03 + 4 -135.1179329741 2.86E-03 + 5 -135.1470860357 2.86E-04 + 6 -135.1473843608 5.78E-05 + 7 -135.1473988858 8.48E-06 + 8 -135.1473992272 3.10E-06 + 9 -135.1473992643 8.72E-07 + 10 -135.1473992682 1.09E-07 + 11 -135.1473992682 2.59E-08 + 12 -135.1473992681 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 26.06 s + SCF energy in the final basis set = -135.1473992681 + Total energy in the final basis set = -135.1473992681 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.844 + 2.206 2.237 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.675 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.962 2.971 2.997 3.010 3.055 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.353 5.379 5.426 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.634 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.318 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.550 1.558 1.596 1.626 1.691 1.716 1.816 1.844 + 2.206 2.237 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.675 2.675 2.795 2.821 2.830 2.882 + 2.887 2.937 2.962 2.971 2.997 3.010 3.055 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.353 5.379 5.426 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.634 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335766 0.000000 + 2 C -0.122351 0.000000 + 3 N -0.423539 0.000000 + 4 H 0.099599 0.000000 + 5 H 0.104817 0.000000 + 6 H 0.104113 0.000000 + 7 H 0.115526 0.000000 + 8 H 0.116180 0.000000 + 9 H 0.170634 0.000000 + 10 H 0.170788 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0145 Y -0.7271 Z 0.3040 + Tot 1.2847 + Quadrupole Moments (Debye-Ang) + XX -24.3963 XY 2.2085 YY -20.1234 + XZ -0.1329 YZ 0.0299 ZZ -19.1790 + Octopole Moments (Debye-Ang^2) + XXX 3.8912 XXY -3.2798 XYY -1.8133 + YYY -1.0959 XXZ -0.5314 XYZ 0.7411 + YYZ 0.4922 XZZ -2.4697 YZZ -0.4591 + ZZZ 2.2378 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1528 XXXY 17.6551 XXYY -36.6940 + XYYY 12.1670 YYYY -52.8416 XXXZ 17.2402 + XXYZ 0.8847 XYYZ 4.9344 YYYZ 3.1383 + XXZZ -37.2529 XYZZ 2.4752 YYZZ -18.6921 + XZZZ 11.8516 YZZZ 4.3216 ZZZZ -50.4561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000299 -0.0000038 -0.0001001 -0.0000187 -0.0000902 0.0001984 + 2 0.0000571 -0.0000111 -0.0002451 -0.0000442 -0.0000020 0.0000084 + 3 0.0005240 -0.0000312 -0.0001901 -0.0001274 -0.0001541 -0.0001220 + 7 8 9 10 + 1 -0.0002304 0.0002523 0.0000387 -0.0000163 + 2 0.0001038 0.0000722 -0.0000736 0.0001344 + 3 0.0001490 -0.0000753 0.0001058 -0.0000787 + Max gradient component = 5.240E-04 + RMS gradient = 1.521E-04 + Gradient time: CPU 5.98 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2274868238 -0.3203595394 -0.1234984366 + 2 C -0.0961227995 0.4392176111 -0.3486627865 + 3 N -1.2339792584 0.0096764387 0.4621190655 + 4 H 1.0914606280 -1.0876588041 0.6376749424 + 5 H 2.0279441088 0.3375349490 0.2113790728 + 6 H 1.5726600944 -0.8162014546 -1.0298559591 + 7 H -0.4004196537 0.3606104761 -1.3917191545 + 8 H 0.0499773548 1.5032599813 -0.1616479661 + 9 H -1.4253256176 -0.9717411633 0.2981315563 + 10 H -1.0096848274 0.0940590379 1.4464374062 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147399268 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013258 0.044115 0.071965 0.074878 0.079868 0.081127 + 0.115390 0.130732 0.157322 0.159977 0.160001 0.160337 + 0.187589 0.220643 0.284746 0.346834 0.348096 0.348407 + 0.349402 0.351143 0.370583 0.454339 0.456815 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000357 + Step Taken. Stepsize is 0.006845 + + Maximum Tolerance Cnvgd? + Gradient 0.000300 0.000300 NO + Displacement 0.004492 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006379 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2275474188 -0.3200955205 -0.1237342093 + 2 C -0.0960833359 0.4392882423 -0.3487387932 + 3 N -1.2337197612 0.0100092065 0.4624932946 + 4 H 1.0913777375 -1.0871076853 0.6378442475 + 5 H 2.0285586891 0.3371983258 0.2116581329 + 6 H 1.5715074877 -0.8163672820 -1.0299789049 + 7 H -0.3987388666 0.3599282573 -1.3923536794 + 8 H 0.0482579553 1.5033671552 -0.1614277066 + 9 H -1.4257416020 -0.9711302593 0.2977437860 + 10 H -1.0089688695 0.0933070928 1.4468515729 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6616813624 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542494 + N ( 3) 2.551562 1.461709 + H ( 4) 1.089427 2.171012 2.576915 + H ( 5) 1.089102 2.199675 3.288226 1.757439 + H ( 6) 1.088978 2.195818 3.283241 1.756547 1.755355 + H ( 7) 2.171781 1.089509 2.063999 2.904490 2.909492 2.323114 + H ( 8) 2.171903 1.090038 2.064670 2.904737 2.328247 2.907892 + H ( 9) 2.764314 2.043333 1.013237 2.542638 3.694770 3.281814 + H ( 10) 2.763991 2.043822 1.013120 2.541521 3.288124 3.690671 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738516 + H ( 9) 2.383879 2.916616 + H ( 10) 2.916257 2.385909 1.620856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0636763760 3.46E-02 + 2 -134.9318921204 1.34E-02 + 3 -135.0965371802 3.95E-03 + 4 -135.1179329184 2.86E-03 + 5 -135.1470882129 2.86E-04 + 6 -135.1473866350 5.78E-05 + 7 -135.1474011589 8.48E-06 + 8 -135.1474015004 3.10E-06 + 9 -135.1474015375 8.72E-07 + 10 -135.1474015414 1.09E-07 + 11 -135.1474015415 2.60E-08 + 12 -135.1474015413 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 25.95 s + SCF energy in the final basis set = -135.1474015413 + Total energy in the final basis set = -135.1474015413 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.558 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.816 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.635 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.558 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.090 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.275 4.311 4.344 4.345 + 4.434 4.440 4.456 4.604 4.704 4.710 4.803 4.816 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.798 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.737 13.635 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335765 0.000000 + 2 C -0.122309 0.000000 + 3 N -0.423514 0.000000 + 4 H 0.099518 0.000000 + 5 H 0.104828 0.000000 + 6 H 0.104170 0.000000 + 7 H 0.115431 0.000000 + 8 H 0.116265 0.000000 + 9 H 0.170546 0.000000 + 10 H 0.170830 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0140 Y -0.7285 Z 0.3030 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3970 XY 2.2085 YY -20.1273 + XZ -0.1303 YZ 0.0311 ZZ -19.1753 + Octopole Moments (Debye-Ang^2) + XXX 3.8792 XXY -3.2865 XYY -1.8166 + YYY -1.1010 XXZ -0.5302 XYZ 0.7432 + YYZ 0.4896 XZZ -2.4659 YZZ -0.4665 + ZZZ 2.2358 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.1082 XXXY 17.6657 XXYY -36.6953 + XYYY 12.1595 YYYY -52.8328 XXXZ 17.2686 + XXYZ 0.8825 XYYZ 4.9384 YYYZ 3.1412 + XXZZ -37.2611 XYZZ 2.4805 YYZZ -18.6961 + XZZZ 11.8545 YZZZ 4.3167 ZZZZ -50.4650 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000422 -0.0000077 -0.0000337 -0.0000156 0.0000091 0.0000501 + 2 -0.0000001 -0.0000576 -0.0000726 -0.0000437 0.0000288 0.0000550 + 3 0.0001375 -0.0000700 -0.0000376 -0.0000682 -0.0000115 -0.0000158 + 7 8 9 10 + 1 -0.0000231 0.0000391 0.0000729 -0.0000490 + 2 0.0000451 -0.0000115 -0.0000408 0.0000974 + 3 -0.0000056 0.0000082 0.0000756 -0.0000126 + Max gradient component = 1.375E-04 + RMS gradient = 5.148E-05 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2275474188 -0.3200955205 -0.1237342093 + 2 C -0.0960833359 0.4392882423 -0.3487387932 + 3 N -1.2337197612 0.0100092065 0.4624932946 + 4 H 1.0913777375 -1.0871076853 0.6378442475 + 5 H 2.0285586891 0.3371983258 0.2116581329 + 6 H 1.5715074877 -0.8163672820 -1.0299789049 + 7 H -0.3987388666 0.3599282573 -1.3923536794 + 8 H 0.0482579553 1.5033671552 -0.1614277066 + 9 H -1.4257416020 -0.9711302593 0.2977437860 + 10 H -1.0089688695 0.0933070928 1.4468515729 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147401541 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013129 0.026632 0.071961 0.075002 0.078578 0.081117 + 0.115911 0.146131 0.158870 0.159995 0.160016 0.160500 + 0.197792 0.220597 0.285856 0.347308 0.348120 0.348413 + 0.349348 0.359440 0.370104 0.454326 0.457385 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000112 + Step Taken. Stepsize is 0.006584 + + Maximum Tolerance Cnvgd? + Gradient 0.000112 0.000300 YES + Displacement 0.004691 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005740 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6629573506 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542495 + N ( 3) 2.551538 1.461664 + H ( 4) 1.089477 2.170838 2.576616 + H ( 5) 1.089130 2.200009 3.288442 1.757397 + H ( 6) 1.088884 2.195607 3.282717 1.756226 1.755709 + H ( 7) 2.171545 1.089532 2.064386 2.904304 2.909463 2.322558 + H ( 8) 2.172120 1.090003 2.064052 2.904554 2.329023 2.908381 + H ( 9) 2.765233 2.043255 1.013235 2.543980 3.695949 3.281624 + H ( 10) 2.763004 2.043822 1.013139 2.539534 3.287728 3.689118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738642 + H ( 9) 2.383360 2.916095 + H ( 10) 2.916602 2.386139 1.620848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.75E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0637640773 3.46E-02 + 2 -134.9318968544 1.34E-02 + 3 -135.0965369267 3.95E-03 + 4 -135.1179332826 2.86E-03 + 5 -135.1470890158 2.86E-04 + 6 -135.1473874913 5.78E-05 + 7 -135.1474020132 8.48E-06 + 8 -135.1474023546 3.10E-06 + 9 -135.1474023918 8.72E-07 + 10 -135.1474023957 1.09E-07 + 11 -135.1474023957 2.60E-08 + 12 -135.1474023956 5.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.82 s + SCF energy in the final basis set = -135.1474023956 + Total energy in the final basis set = -135.1474023956 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335779 0.000000 + 2 C -0.122293 0.000000 + 3 N -0.423474 0.000000 + 4 H 0.099465 0.000000 + 5 H 0.104882 0.000000 + 6 H 0.104173 0.000000 + 7 H 0.115421 0.000000 + 8 H 0.116271 0.000000 + 9 H 0.170520 0.000000 + 10 H 0.170815 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0131 Y -0.7306 Z 0.3010 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3941 XY 2.2117 YY -20.1312 + XZ -0.1243 YZ 0.0304 ZZ -19.1751 + Octopole Moments (Debye-Ang^2) + XXX 3.8630 XXY -3.2968 XYY -1.8154 + YYY -1.1082 XXZ -0.5382 XYZ 0.7466 + YYZ 0.4838 XZZ -2.4632 YZZ -0.4746 + ZZZ 2.2321 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.0700 XXXY 17.6812 XXYY -36.6944 + XYYY 12.1513 YYYY -52.8272 XXXZ 17.2854 + XXYZ 0.8793 XYYZ 4.9398 YYYZ 3.1476 + XXZZ -37.2756 XYZZ 2.4851 YYZZ -18.6978 + XZZZ 11.8568 YZZZ 4.3101 ZZZZ -50.4686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000224 -0.0000500 0.0000085 -0.0000219 0.0000307 -0.0000181 + 2 0.0000664 -0.0001269 0.0000220 -0.0000669 0.0000266 0.0000391 + 3 0.0000278 -0.0001201 0.0000130 -0.0000683 0.0000421 0.0000348 + 7 8 9 10 + 1 0.0000353 -0.0000412 0.0000784 -0.0000442 + 2 0.0000286 -0.0000399 -0.0000258 0.0000768 + 3 -0.0000469 0.0000556 0.0000573 0.0000049 + Max gradient component = 1.269E-04 + RMS gradient = 5.297E-05 + Gradient time: CPU 5.92 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147402396 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008707 0.013810 0.072007 0.075089 0.081115 0.084375 + 0.115968 0.153187 0.159986 0.160009 0.160471 0.164322 + 0.215493 0.222094 0.285834 0.348040 0.348287 0.348610 + 0.349483 0.364438 0.384996 0.454316 0.459786 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000161 + Step Taken. Stepsize is 0.013046 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.008444 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542495 + N ( 3) 2.551538 1.461664 + H ( 4) 1.089477 2.170838 2.576616 + H ( 5) 1.089130 2.200009 3.288442 1.757397 + H ( 6) 1.088884 2.195607 3.282717 1.756226 1.755709 + H ( 7) 2.171545 1.089532 2.064386 2.904304 2.909463 2.322558 + H ( 8) 2.172120 1.090003 2.064052 2.904554 2.329023 2.908381 + H ( 9) 2.765233 2.043255 1.013235 2.543980 3.695949 3.281624 + H ( 10) 2.763004 2.043822 1.013139 2.539534 3.287728 3.689118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738642 + H ( 9) 2.383360 2.916095 + H ( 10) 2.916602 2.386139 1.620848 + + Final energy is -135.147402395591 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089532 +H 1 1.090003 2 105.824449 +N 1 1.461664 2 107.130390 3 -114.001583 0 +H 4 1.013139 1 110.027243 2 178.433329 0 +H 4 1.013235 1 109.973599 2 -64.878998 0 +C 1 1.542495 2 109.993462 3 118.791128 0 +H 7 1.088884 1 111.951378 2 2.576004 0 +H 7 1.089130 1 112.292456 2 -118.378814 0 +H 7 1.089477 1 109.941036 2 121.933772 0 +$end + +PES scan, value: 0.0000 energy: -135.1474023956 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542495 + N ( 3) 2.551538 1.461664 + H ( 4) 1.089477 2.170838 2.576616 + H ( 5) 1.089130 2.200009 3.288442 1.757397 + H ( 6) 1.088884 2.195607 3.282717 1.756226 1.755709 + H ( 7) 2.171545 1.089532 2.064386 2.904304 2.909463 2.322558 + H ( 8) 2.172120 1.090003 2.064052 2.904554 2.329023 2.908381 + H ( 9) 2.765233 2.043255 1.013235 2.543980 3.695949 3.281624 + H ( 10) 2.763004 2.043822 1.013139 2.539534 3.287728 3.689118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738642 + H ( 9) 2.383360 2.916095 + H ( 10) 2.916602 2.386139 1.620848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0637640797 3.46E-02 + 2 -134.9318968568 1.34E-02 + 3 -135.0965369291 3.95E-03 + 4 -135.1179332850 2.86E-03 + 5 -135.1470890182 2.86E-04 + 6 -135.1473874937 5.78E-05 + 7 -135.1474020156 8.48E-06 + 8 -135.1474023570 3.10E-06 + 9 -135.1474023942 8.72E-07 + 10 -135.1474023981 1.09E-07 + 11 -135.1474023981 2.60E-08 + 12 -135.1474023980 5.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 24.50 s + SCF energy in the final basis set = -135.1474023980 + Total energy in the final basis set = -135.1474023980 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.343 0.367 0.384 0.413 0.451 + 0.466 0.471 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.609 0.647 0.784 0.824 0.847 0.884 + 0.953 0.957 0.974 0.990 1.016 1.059 1.076 1.099 + 1.112 1.121 1.146 1.154 1.230 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.384 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.691 1.716 1.817 1.844 + 2.206 2.236 2.283 2.375 2.398 2.498 2.516 2.527 + 2.592 2.630 2.674 2.675 2.796 2.822 2.830 2.882 + 2.887 2.937 2.962 2.971 2.998 3.010 3.054 3.061 + 3.089 3.106 3.148 3.200 3.229 3.251 3.305 3.313 + 3.314 3.346 3.361 3.404 3.425 3.429 3.479 3.496 + 3.507 3.534 3.545 3.586 3.631 3.632 3.649 3.685 + 3.738 3.749 3.798 3.860 3.873 3.879 3.892 3.938 + 3.946 3.956 3.973 4.008 4.061 4.081 4.091 4.107 + 4.172 4.173 4.202 4.271 4.274 4.311 4.344 4.346 + 4.434 4.440 4.456 4.604 4.704 4.710 4.804 4.815 + 4.833 4.889 4.923 4.961 4.979 5.017 5.042 5.083 + 5.139 5.239 5.268 5.317 5.345 5.354 5.379 5.425 + 5.515 5.577 5.661 5.735 5.741 5.799 5.822 5.858 + 6.041 6.061 6.132 6.718 11.499 12.738 13.635 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335779 0.000000 + 2 C -0.122293 0.000000 + 3 N -0.423474 0.000000 + 4 H 0.099465 0.000000 + 5 H 0.104882 0.000000 + 6 H 0.104173 0.000000 + 7 H 0.115421 0.000000 + 8 H 0.116271 0.000000 + 9 H 0.170520 0.000000 + 10 H 0.170815 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0131 Y -0.7306 Z 0.3010 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3941 XY 2.2117 YY -20.1312 + XZ -0.1243 YZ 0.0304 ZZ -19.1751 + Octopole Moments (Debye-Ang^2) + XXX 3.8630 XXY -3.2968 XYY -1.8154 + YYY -1.1082 XXZ -0.5382 XYZ 0.7466 + YYZ 0.4838 XZZ -2.4632 YZZ -0.4746 + ZZZ 2.2321 + Hexadecapole Moments (Debye-Ang^3) + XXXX -189.0700 XXXY 17.6812 XXYY -36.6944 + XYYY 12.1513 YYYY -52.8272 XXXZ 17.2854 + XXYZ 0.8793 XYYZ 4.9398 YYYZ 3.1476 + XXZZ -37.2756 XYZZ 2.4851 YYZZ -18.6978 + XZZZ 11.8568 YZZZ 4.3101 ZZZZ -50.4686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000224 -0.0000500 0.0000085 -0.0000219 0.0000307 -0.0000181 + 2 0.0000664 -0.0001269 0.0000220 -0.0000669 0.0000266 0.0000391 + 3 0.0000278 -0.0001201 0.0000130 -0.0000683 0.0000421 0.0000348 + 7 8 9 10 + 1 0.0000353 -0.0000412 0.0000784 -0.0000442 + 2 0.0000286 -0.0000399 -0.0000258 0.0000768 + 3 -0.0000469 0.0000556 0.0000573 0.0000049 + Max gradient component = 1.269E-04 + RMS gradient = 5.297E-05 + Gradient time: CPU 5.88 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2276890951 -0.3197642610 -0.1236748270 + 2 C -0.0960906363 0.4393183572 -0.3488228869 + 3 N -1.2335091922 0.0102910038 0.4627650655 + 4 H 1.0914477929 -1.0863831702 0.6383579856 + 5 H 2.0289512859 0.3374294635 0.2114056285 + 6 H 1.5709161951 -0.8170270349 -1.0295406728 + 7 H -0.3983555079 0.3596079592 -1.3925479522 + 8 H 0.0475929812 1.5034340095 -0.1614229241 + 9 H -1.4268244611 -0.9703814347 0.2967666479 + 10 H -1.0078206995 0.0918726403 1.4470716759 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147402398 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 0.000 10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053918 0.071951 0.075738 0.080916 + 0.081479 0.115613 0.136717 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220090 0.282991 0.348123 0.348668 + 0.348731 0.349134 0.349419 0.367568 0.454352 0.454510 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01572973 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01430500 + Step Taken. Stepsize is 0.171961 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.271848 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2319534541 -0.3072302693 -0.1083999692 + 2 C -0.1038557204 0.4184959659 -0.3697223504 + 3 N -1.2298193664 0.0210088596 0.4733273752 + 4 H 1.0719713755 -1.1441169352 0.5705487422 + 5 H 2.0278391835 0.3426119045 0.2526281389 + 6 H 1.5860237474 -0.7798267056 -1.0233295291 + 7 H -0.3724291592 0.3475146066 -1.4232014413 + 8 H 0.0110000333 1.4824439526 -0.1622995594 + 9 H -1.4318069858 -0.9629115638 0.3400115852 + 10 H -0.9868797089 0.1304077175 1.4507947484 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6712075598 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542516 + N ( 3) 2.550779 1.461685 + H ( 4) 1.089470 2.169894 2.581707 + H ( 5) 1.089069 2.221981 3.280926 1.795862 + H ( 6) 1.088949 2.172297 3.287901 1.713886 1.755886 + H ( 7) 2.175187 1.089490 2.106786 2.878593 2.927408 2.294849 + H ( 8) 2.167156 1.090047 2.019764 2.926012 2.353513 2.887896 + H ( 9) 2.779678 2.043395 1.013248 2.520890 3.698808 3.316553 + H ( 10) 2.746968 2.043773 1.013129 2.576454 3.251025 3.683701 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739240 + H ( 9) 2.438938 2.883361 + H ( 10) 2.946954 2.329343 1.620847 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17822 function pairs ( 22324 Cartesian) + Smallest overlap matrix eigenvalue = 6.73E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0647906733 3.46E-02 + 2 -134.9304263680 1.34E-02 + 3 -135.0950216258 3.96E-03 + 4 -135.1164532258 2.86E-03 + 5 -135.1456513560 2.86E-04 + 6 -135.1459500659 5.80E-05 + 7 -135.1459646886 8.53E-06 + 8 -135.1459650339 3.09E-06 + 9 -135.1459650708 8.79E-07 + 10 -135.1459650748 1.16E-07 + 11 -135.1459650748 3.01E-08 + 12 -135.1459650747 7.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.12 s + SCF energy in the final basis set = -135.1459650747 + Total energy in the final basis set = -135.1459650747 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.308 0.311 0.346 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.522 0.528 0.533 0.586 + 0.598 0.604 0.610 0.648 0.784 0.823 0.848 0.884 + 0.950 0.958 0.973 0.992 1.016 1.056 1.078 1.100 + 1.111 1.122 1.143 1.156 1.225 1.236 1.294 1.310 + 1.334 1.338 1.346 1.367 1.382 1.408 1.443 1.520 + 1.547 1.560 1.595 1.628 1.691 1.711 1.808 1.853 + 2.207 2.235 2.285 2.371 2.404 2.498 2.514 2.531 + 2.595 2.631 2.673 2.674 2.795 2.825 2.827 2.874 + 2.891 2.935 2.961 2.968 3.000 3.012 3.048 3.070 + 3.092 3.107 3.147 3.198 3.228 3.250 3.296 3.307 + 3.328 3.342 3.359 3.405 3.426 3.431 3.476 3.496 + 3.509 3.526 3.546 3.587 3.619 3.641 3.651 3.687 + 3.734 3.750 3.796 3.855 3.872 3.882 3.895 3.917 + 3.947 3.968 3.977 4.010 4.068 4.082 4.091 4.105 + 4.164 4.176 4.201 4.261 4.278 4.311 4.339 4.351 + 4.428 4.443 4.453 4.617 4.688 4.698 4.802 4.822 + 4.846 4.890 4.912 4.966 4.989 5.014 5.045 5.088 + 5.143 5.238 5.257 5.322 5.343 5.367 5.382 5.430 + 5.517 5.576 5.660 5.727 5.734 5.802 5.827 5.860 + 6.034 6.065 6.140 6.718 11.508 12.741 13.623 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.308 0.311 0.346 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.522 0.528 0.533 0.586 + 0.598 0.604 0.610 0.648 0.784 0.823 0.848 0.884 + 0.950 0.958 0.973 0.992 1.016 1.056 1.078 1.100 + 1.111 1.122 1.143 1.156 1.225 1.236 1.294 1.310 + 1.334 1.338 1.346 1.367 1.382 1.408 1.443 1.520 + 1.547 1.560 1.595 1.628 1.691 1.711 1.808 1.853 + 2.207 2.235 2.285 2.371 2.404 2.498 2.514 2.531 + 2.595 2.631 2.673 2.674 2.795 2.825 2.827 2.874 + 2.891 2.935 2.961 2.968 3.000 3.012 3.048 3.070 + 3.092 3.107 3.147 3.198 3.228 3.250 3.296 3.307 + 3.328 3.342 3.359 3.405 3.426 3.431 3.476 3.496 + 3.509 3.526 3.546 3.587 3.619 3.641 3.651 3.687 + 3.734 3.750 3.796 3.855 3.872 3.882 3.895 3.917 + 3.947 3.968 3.977 4.010 4.068 4.082 4.091 4.105 + 4.164 4.176 4.201 4.261 4.278 4.311 4.339 4.351 + 4.428 4.443 4.453 4.617 4.688 4.698 4.802 4.822 + 4.846 4.890 4.912 4.966 4.989 5.014 5.045 5.088 + 5.143 5.238 5.257 5.322 5.343 5.367 5.382 5.430 + 5.517 5.576 5.660 5.727 5.734 5.802 5.827 5.860 + 6.034 6.065 6.140 6.718 11.508 12.741 13.623 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337063 0.000000 + 2 C -0.122456 0.000000 + 3 N -0.423988 0.000000 + 4 H 0.100133 0.000000 + 5 H 0.109133 0.000000 + 6 H 0.100355 0.000000 + 7 H 0.118524 0.000000 + 8 H 0.113589 0.000000 + 9 H 0.167718 0.000000 + 10 H 0.174056 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0138 Y -0.7335 Z 0.2953 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.4095 XY 2.1950 YY -20.1026 + XZ -0.1484 YZ 0.0603 ZZ -19.1913 + Octopole Moments (Debye-Ang^2) + XXX 3.9857 XXY -3.1766 XYY -1.7762 + YYY -1.4294 XXZ -0.4548 XYZ 0.7929 + YYZ 0.5943 XZZ -2.5905 YZZ -0.2517 + ZZZ 2.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.4589 XXXY 18.1902 XXYY -36.5837 + XYYY 12.0176 YYYY -51.9485 XXXZ 17.4846 + XXYZ 0.8108 XYYZ 4.9239 YYYZ 3.0686 + XXZZ -37.7032 XYZZ 2.6787 YYZZ -18.7773 + XZZZ 11.7994 YZZZ 4.3647 ZZZZ -51.1226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033557 -0.0040963 0.0026583 -0.0017121 0.0023129 -0.0029201 + 2 0.0077966 -0.0100135 0.0057647 -0.0037956 0.0013217 -0.0022606 + 3 0.0097226 -0.0106660 0.0053884 -0.0056001 -0.0028330 0.0020865 + 7 8 9 10 + 1 0.0039355 -0.0035431 0.0007685 -0.0007592 + 2 0.0026225 -0.0014463 0.0003729 -0.0003625 + 3 -0.0022335 0.0041400 -0.0006620 0.0006571 + Max gradient component = 1.067E-02 + RMS gradient = 4.509E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2319534541 -0.3072302693 -0.1083999692 + 2 C -0.1038557204 0.4184959659 -0.3697223504 + 3 N -1.2298193664 0.0210088596 0.4733273752 + 4 H 1.0719713755 -1.1441169352 0.5705487422 + 5 H 2.0278391835 0.3426119045 0.2526281389 + 6 H 1.5860237474 -0.7798267056 -1.0233295291 + 7 H -0.3724291592 0.3475146066 -1.4232014413 + 8 H 0.0110000333 1.4824439526 -0.1622995594 + 9 H -1.4318069858 -0.9629115638 0.3400115852 + 10 H -0.9868797089 0.1304077175 1.4507947484 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145965075 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 9.852 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955218 0.044998 0.065039 0.071951 0.076646 0.080961 + 0.081596 0.115614 0.146464 0.159999 0.165759 0.220164 + 0.282991 0.348221 0.348719 0.348776 0.349262 0.351885 + 0.367682 0.454393 0.454595 1.050097 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005907 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079671 + Step Taken. Stepsize is 0.091840 + + Maximum Tolerance Cnvgd? + Gradient 0.008641 0.000300 NO + Displacement 0.067100 0.001200 NO + Energy change 0.001437 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081485 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2314514607 -0.3092189917 -0.1098253458 + 2 C -0.1037563040 0.4185090729 -0.3684715773 + 3 N -1.2316736029 0.0209535177 0.4728944677 + 4 H 1.0751804725 -1.1509797018 0.5645354900 + 5 H 2.0166595097 0.3415323012 0.2673053424 + 6 H 1.6017461510 -0.7673160697 -1.0280258350 + 7 H -0.3900955067 0.3406377727 -1.4155524385 + 8 H 0.0276055907 1.4843664081 -0.1750472042 + 9 H -1.4406286203 -0.9625289542 0.3443662107 + 10 H -0.9824922975 0.1324421775 1.4481786304 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6429811454 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542487 + N ( 3) 2.552560 1.462240 + H ( 4) 1.089837 2.173405 2.589093 + H ( 5) 1.087316 2.215017 3.270582 1.789503 + H ( 6) 1.090900 2.179434 3.301878 1.720675 1.754873 + H ( 7) 2.180975 1.088316 2.092052 2.879706 2.936747 2.311963 + H ( 8) 2.161122 1.091202 2.036465 2.930775 2.336254 2.876728 + H ( 9) 2.788031 2.050032 1.013617 2.532446 3.695857 3.343294 + H ( 10) 2.742989 2.038193 1.012769 2.581088 3.230030 3.690453 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738230 + H ( 9) 2.428822 2.900483 + H ( 10) 2.931763 2.341551 1.620880 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17817 function pairs ( 22318 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0630461760 3.46E-02 + 2 -134.9309496393 1.34E-02 + 3 -135.0956415520 3.96E-03 + 4 -135.1170684203 2.86E-03 + 5 -135.1462458555 2.86E-04 + 6 -135.1465447761 5.80E-05 + 7 -135.1465593817 8.51E-06 + 8 -135.1465597253 3.09E-06 + 9 -135.1465597620 8.77E-07 + 10 -135.1465597659 1.14E-07 + 11 -135.1465597660 2.89E-08 + 12 -135.1465597658 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.23 s + SCF energy in the final basis set = -135.1465597658 + Total energy in the final basis set = -135.1465597658 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.309 0.311 0.345 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.604 0.610 0.647 0.784 0.821 0.851 0.883 + 0.948 0.957 0.971 0.994 1.017 1.056 1.078 1.100 + 1.110 1.124 1.146 1.155 1.227 1.237 1.293 1.310 + 1.332 1.336 1.343 1.367 1.383 1.406 1.444 1.521 + 1.549 1.560 1.594 1.628 1.691 1.714 1.808 1.853 + 2.207 2.236 2.285 2.373 2.402 2.497 2.513 2.529 + 2.593 2.630 2.674 2.675 2.795 2.824 2.828 2.874 + 2.891 2.937 2.960 2.969 2.999 3.012 3.048 3.066 + 3.093 3.106 3.148 3.198 3.227 3.251 3.301 3.310 + 3.325 3.342 3.360 3.404 3.425 3.429 3.478 3.494 + 3.508 3.531 3.546 3.587 3.620 3.641 3.649 3.686 + 3.736 3.750 3.796 3.857 3.872 3.880 3.894 3.923 + 3.949 3.963 3.976 4.011 4.067 4.081 4.090 4.108 + 4.164 4.172 4.202 4.261 4.281 4.310 4.341 4.349 + 4.432 4.442 4.453 4.610 4.690 4.702 4.801 4.820 + 4.843 4.890 4.918 4.963 4.984 5.016 5.044 5.086 + 5.142 5.235 5.262 5.318 5.339 5.367 5.381 5.429 + 5.517 5.575 5.661 5.728 5.739 5.799 5.826 5.859 + 6.035 6.063 6.137 6.718 11.507 12.731 13.617 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.114 0.139 0.151 0.197 0.230 + 0.256 0.309 0.311 0.345 0.366 0.383 0.414 0.451 + 0.465 0.472 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.604 0.610 0.647 0.784 0.821 0.851 0.883 + 0.948 0.957 0.971 0.994 1.017 1.056 1.078 1.100 + 1.110 1.124 1.146 1.155 1.227 1.237 1.293 1.310 + 1.332 1.336 1.343 1.367 1.383 1.406 1.444 1.521 + 1.549 1.560 1.594 1.628 1.691 1.714 1.808 1.853 + 2.207 2.236 2.285 2.373 2.402 2.497 2.513 2.529 + 2.593 2.630 2.674 2.675 2.795 2.824 2.828 2.874 + 2.891 2.937 2.960 2.969 2.999 3.012 3.048 3.066 + 3.093 3.106 3.148 3.198 3.227 3.251 3.301 3.310 + 3.325 3.342 3.360 3.404 3.425 3.429 3.478 3.494 + 3.508 3.531 3.546 3.587 3.620 3.641 3.649 3.686 + 3.736 3.750 3.796 3.857 3.872 3.880 3.894 3.923 + 3.949 3.963 3.976 4.011 4.067 4.081 4.090 4.108 + 4.164 4.172 4.202 4.261 4.281 4.310 4.341 4.349 + 4.432 4.442 4.453 4.610 4.690 4.702 4.801 4.820 + 4.843 4.890 4.918 4.963 4.984 5.016 5.044 5.086 + 5.142 5.235 5.262 5.318 5.339 5.367 5.381 5.429 + 5.517 5.575 5.661 5.728 5.739 5.799 5.826 5.859 + 6.035 6.063 6.137 6.718 11.507 12.731 13.617 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336847 0.000000 + 2 C -0.122445 0.000000 + 3 N -0.424159 0.000000 + 4 H 0.100263 0.000000 + 5 H 0.108781 0.000000 + 6 H 0.100529 0.000000 + 7 H 0.118433 0.000000 + 8 H 0.113586 0.000000 + 9 H 0.169094 0.000000 + 10 H 0.172765 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0141 Y -0.7356 Z 0.2951 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.3759 XY 2.2301 YY -20.0978 + XZ -0.1199 YZ 0.0434 ZZ -19.2214 + Octopole Moments (Debye-Ang^2) + XXX 3.9138 XXY -3.2768 XYY -1.7502 + YYY -1.3806 XXZ -0.5039 XYZ 0.8223 + YYZ 0.5975 XZZ -2.5262 YZZ -0.2565 + ZZZ 2.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.7520 XXXY 18.2124 XXYY -36.5882 + XYYY 12.1294 YYYY -51.9237 XXXZ 17.4711 + XXYZ 0.7930 XYYZ 4.9274 YYYZ 2.9822 + XXZZ -37.6682 XYZZ 2.6832 YYZZ -18.7786 + XZZZ 11.9039 YZZZ 4.3965 ZZZZ -51.2455 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030860 -0.0030479 0.0011712 -0.0011696 0.0011994 -0.0018642 + 2 0.0081389 -0.0076956 0.0031274 -0.0034333 0.0006295 -0.0025754 + 3 0.0101000 -0.0085637 0.0031328 -0.0046843 -0.0030480 0.0009451 + 7 8 9 10 + 1 0.0021034 -0.0013516 -0.0002028 0.0000760 + 2 0.0024828 -0.0005057 -0.0001352 -0.0000335 + 3 -0.0008300 0.0030756 0.0000641 -0.0001916 + Max gradient component = 1.010E-02 + RMS gradient = 3.745E-03 + Gradient time: CPU 5.93 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2314514607 -0.3092189917 -0.1098253458 + 2 C -0.1037563040 0.4185090729 -0.3684715773 + 3 N -1.2316736029 0.0209535177 0.4728944677 + 4 H 1.0751804725 -1.1509797018 0.5645354900 + 5 H 2.0166595097 0.3415323012 0.2673053424 + 6 H 1.6017461510 -0.7673160697 -1.0280258350 + 7 H -0.3900955067 0.3406377727 -1.4155524385 + 8 H 0.0276055907 1.4843664081 -0.1750472042 + 9 H -1.4406286203 -0.9625289542 0.3443662107 + 10 H -0.9824922975 0.1324421775 1.4481786304 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146559766 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936408 0.019024 0.045008 0.071952 0.075027 0.080976 + 0.081637 0.115619 0.144496 0.159795 0.160000 0.206490 + 0.220841 0.283512 0.348249 0.348720 0.348801 0.349274 + 0.362023 0.373219 0.454431 0.457694 1.078209 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00143894 + Step Taken. Stepsize is 0.264069 + + Maximum Tolerance Cnvgd? + Gradient 0.004059 0.000300 NO + Displacement 0.196411 0.001200 NO + Energy change -0.000595 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206494 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2269826101 -0.3194231797 -0.1209799896 + 2 C -0.1022918338 0.4208838705 -0.3643819718 + 3 N -1.2300069896 0.0265400530 0.4781544676 + 4 H 1.0728303992 -1.1679070202 0.5460754597 + 5 H 1.9845939991 0.3272508566 0.3120928417 + 6 H 1.6391702387 -0.7290486934 -1.0463878973 + 7 H -0.4241928500 0.3150280934 -1.3979651556 + 8 H 0.0551111048 1.4906740747 -0.2120080774 + 9 H -1.4345786062 -0.9576717533 0.3516351750 + 10 H -0.9836212192 0.1420712312 1.4541228883 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6560289793 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540867 + N ( 3) 2.552538 1.461888 + H ( 4) 1.090253 2.175799 2.595068 + H ( 5) 1.086147 2.195786 3.232903 1.766793 + H ( 6) 1.092736 2.195488 3.335764 1.746218 1.755151 + H ( 7) 2.181651 1.087713 2.062132 2.866962 2.954099 2.339053 + H ( 8) 2.158245 1.091991 2.066771 2.945929 2.313253 2.851772 + H ( 9) 2.777523 2.046481 1.013178 2.523709 3.652852 3.384475 + H ( 10) 2.753306 2.039960 1.013197 2.601843 3.185722 3.726988 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737346 + H ( 9) 2.387833 2.920833 + H ( 10) 2.911577 2.381950 1.621196 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.92E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0640359409 3.46E-02 + 2 -134.9318309689 1.34E-02 + 3 -135.0965237767 3.96E-03 + 4 -135.1180080798 2.86E-03 + 5 -135.1471713394 2.86E-04 + 6 -135.1474698888 5.80E-05 + 7 -135.1474844832 8.48E-06 + 8 -135.1474848237 3.09E-06 + 9 -135.1474848607 8.71E-07 + 10 -135.1474848646 1.09E-07 + 11 -135.1474848646 2.62E-08 + 12 -135.1474848644 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 26.33 s + SCF energy in the final basis set = -135.1474848644 + Total energy in the final basis set = -135.1474848644 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.305 0.318 0.341 0.366 0.383 0.414 0.451 + 0.465 0.473 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.603 0.611 0.647 0.784 0.812 0.858 0.882 + 0.943 0.956 0.969 0.998 1.017 1.051 1.082 1.100 + 1.107 1.131 1.152 1.157 1.229 1.240 1.292 1.311 + 1.325 1.335 1.340 1.367 1.384 1.405 1.447 1.520 + 1.554 1.559 1.594 1.627 1.690 1.718 1.814 1.848 + 2.207 2.237 2.286 2.375 2.397 2.497 2.510 2.528 + 2.592 2.628 2.674 2.679 2.799 2.817 2.834 2.873 + 2.891 2.940 2.957 2.973 3.002 3.011 3.051 3.053 + 3.095 3.105 3.149 3.198 3.226 3.252 3.304 3.317 + 3.320 3.344 3.361 3.401 3.425 3.430 3.480 3.485 + 3.503 3.540 3.553 3.584 3.631 3.636 3.650 3.686 + 3.739 3.748 3.798 3.860 3.870 3.877 3.896 3.937 + 3.947 3.956 3.978 4.012 4.063 4.080 4.088 4.115 + 4.155 4.172 4.202 4.261 4.285 4.309 4.340 4.346 + 4.431 4.446 4.454 4.606 4.703 4.706 4.806 4.816 + 4.830 4.892 4.929 4.950 4.975 5.024 5.049 5.083 + 5.141 5.232 5.270 5.312 5.335 5.369 5.379 5.425 + 5.515 5.571 5.663 5.734 5.743 5.797 5.824 5.859 + 6.041 6.063 6.132 6.719 11.525 12.726 13.602 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.305 0.318 0.341 0.366 0.383 0.414 0.451 + 0.465 0.473 0.507 0.509 0.521 0.529 0.533 0.587 + 0.597 0.603 0.611 0.647 0.784 0.812 0.858 0.882 + 0.943 0.956 0.969 0.998 1.017 1.051 1.082 1.100 + 1.107 1.131 1.152 1.157 1.229 1.240 1.292 1.311 + 1.325 1.335 1.340 1.367 1.384 1.405 1.447 1.520 + 1.554 1.559 1.594 1.627 1.690 1.718 1.814 1.848 + 2.207 2.237 2.286 2.375 2.397 2.497 2.510 2.528 + 2.592 2.628 2.674 2.679 2.799 2.817 2.834 2.873 + 2.891 2.940 2.957 2.973 3.002 3.011 3.051 3.053 + 3.095 3.105 3.149 3.198 3.226 3.252 3.304 3.317 + 3.320 3.344 3.361 3.401 3.425 3.430 3.480 3.485 + 3.503 3.540 3.553 3.584 3.631 3.636 3.650 3.686 + 3.739 3.748 3.798 3.860 3.870 3.877 3.896 3.937 + 3.947 3.956 3.978 4.012 4.063 4.080 4.088 4.115 + 4.155 4.172 4.202 4.261 4.285 4.309 4.340 4.346 + 4.431 4.446 4.454 4.606 4.703 4.706 4.806 4.816 + 4.830 4.892 4.929 4.950 4.975 5.024 5.049 5.083 + 5.141 5.232 5.270 5.312 5.335 5.369 5.379 5.425 + 5.515 5.571 5.663 5.734 5.743 5.797 5.824 5.859 + 6.041 6.063 6.132 6.719 11.525 12.726 13.602 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335204 0.000000 + 2 C -0.122173 0.000000 + 3 N -0.424277 0.000000 + 4 H 0.099687 0.000000 + 5 H 0.106372 0.000000 + 6 H 0.102293 0.000000 + 7 H 0.116801 0.000000 + 8 H 0.114456 0.000000 + 9 H 0.171000 0.000000 + 10 H 0.171045 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0166 Y -0.7294 Z 0.3057 + Tot 1.2880 + Quadrupole Moments (Debye-Ang) + XX -24.3599 XY 2.2400 YY -20.1147 + XZ -0.1077 YZ 0.0284 ZZ -19.2201 + Octopole Moments (Debye-Ang^2) + XXX 3.7888 XXY -3.3981 XYY -1.7420 + YYY -1.2231 XXZ -0.5951 XYZ 0.8396 + YYZ 0.6088 XZZ -2.3892 YZZ -0.2691 + ZZZ 2.1358 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.6901 XXXY 18.1264 XXYY -36.6411 + XYYY 12.5736 YYYY -51.9858 XXXZ 17.6074 + XXYZ 0.8104 XYYZ 5.0448 YYYZ 2.6680 + XXZZ -37.2548 XYZZ 2.7591 YYZZ -18.8757 + XZZZ 12.1306 YZZZ 4.4366 ZZZZ -51.6906 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008496 -0.0005112 -0.0007323 -0.0000949 -0.0005438 0.0001839 + 2 0.0045915 -0.0024476 -0.0008597 -0.0012315 -0.0001914 -0.0020531 + 3 0.0057221 -0.0020587 -0.0010032 -0.0012430 -0.0022768 -0.0009478 + 7 8 9 10 + 1 -0.0006896 0.0013953 -0.0003422 0.0004853 + 2 0.0014493 0.0005508 -0.0000685 0.0002602 + 3 0.0009957 0.0008107 0.0002969 -0.0002959 + Max gradient component = 5.722E-03 + RMS gradient = 1.714E-03 + Gradient time: CPU 5.90 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2269826101 -0.3194231797 -0.1209799896 + 2 C -0.1022918338 0.4208838705 -0.3643819718 + 3 N -1.2300069896 0.0265400530 0.4781544676 + 4 H 1.0728303992 -1.1679070202 0.5460754597 + 5 H 1.9845939991 0.3272508566 0.3120928417 + 6 H 1.6391702387 -0.7290486934 -1.0463878973 + 7 H -0.4241928500 0.3150280934 -1.3979651556 + 8 H 0.0551111048 1.4906740747 -0.2120080774 + 9 H -1.4345786062 -0.9576717533 0.3516351750 + 10 H -0.9836212192 0.1420712312 1.4541228883 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147484864 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 9.999 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.906612 0.012876 0.045024 0.071955 0.074838 0.080979 + 0.081685 0.115641 0.150034 0.159973 0.160000 0.160882 + 0.212911 0.223046 0.283512 0.348249 0.348723 0.348822 + 0.349336 0.366197 0.379493 0.454431 0.457719 1.128174 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000444 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00036769 + Step Taken. Stepsize is 0.147975 + + Maximum Tolerance Cnvgd? + Gradient 0.003485 0.000300 NO + Displacement 0.106792 0.001200 NO + Energy change -0.000925 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.115165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2240035599 -0.3259625622 -0.1298806666 + 2 C -0.1014191537 0.4237218748 -0.3635527524 + 3 N -1.2264744282 0.0303730544 0.4832199980 + 4 H 1.0660958676 -1.1764383429 0.5335456279 + 5 H 1.9690615691 0.3121625620 0.3402169862 + 6 H 1.6563220246 -0.7043809115 -1.0571076821 + 7 H -0.4310763921 0.2989743768 -1.3936474309 + 8 H 0.0568921958 1.4951499106 -0.2316482609 + 9 H -1.4260162658 -0.9551763960 0.3595821487 + 10 H -0.9833921241 0.1499739668 1.4596297727 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6685857834 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540576 + N ( 3) 2.551021 1.462018 + H ( 4) 1.090128 2.174486 2.591294 + H ( 5) 1.087799 2.189664 3.211122 1.751758 + H ( 6) 1.090802 2.200747 3.350073 1.761074 1.756042 + H ( 7) 2.174153 1.088729 2.056073 2.851743 2.960933 2.340345 + H ( 8) 2.165400 1.091063 2.074521 2.956585 2.320104 2.842093 + H ( 9) 2.767325 2.044222 1.013119 2.507956 3.623959 3.401576 + H ( 10) 2.761459 2.043724 1.013296 2.611016 3.161704 3.745929 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737582 + H ( 9) 2.374155 2.924495 + H ( 10) 2.910059 2.398356 1.620919 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0642650183 3.46E-02 + 2 -134.9320054859 1.34E-02 + 3 -135.0967136123 3.96E-03 + 4 -135.1182217457 2.86E-03 + 5 -135.1473972080 2.87E-04 + 6 -135.1476967493 5.80E-05 + 7 -135.1477113414 8.48E-06 + 8 -135.1477116820 3.11E-06 + 9 -135.1477117194 8.70E-07 + 10 -135.1477117233 1.09E-07 + 11 -135.1477117233 2.59E-08 + 12 -135.1477117231 5.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.58 s + SCF energy in the final basis set = -135.1477117231 + Total energy in the final basis set = -135.1477117231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.382 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.603 0.611 0.648 0.784 0.807 0.862 0.881 + 0.939 0.954 0.971 0.999 1.017 1.046 1.085 1.100 + 1.105 1.134 1.155 1.162 1.229 1.241 1.291 1.310 + 1.320 1.336 1.340 1.368 1.383 1.405 1.448 1.517 + 1.555 1.560 1.596 1.626 1.690 1.720 1.818 1.846 + 2.205 2.239 2.287 2.374 2.396 2.497 2.504 2.531 + 2.592 2.630 2.673 2.678 2.805 2.813 2.839 2.871 + 2.889 2.940 2.954 2.974 3.005 3.011 3.047 3.053 + 3.093 3.106 3.149 3.198 3.227 3.251 3.304 3.311 + 3.323 3.344 3.363 3.399 3.425 3.435 3.479 3.480 + 3.503 3.543 3.555 3.582 3.632 3.638 3.653 3.689 + 3.738 3.748 3.799 3.858 3.869 3.877 3.897 3.939 + 3.943 3.960 3.983 4.014 4.063 4.079 4.089 4.118 + 4.151 4.172 4.202 4.259 4.284 4.308 4.339 4.345 + 4.425 4.447 4.455 4.611 4.705 4.711 4.804 4.814 + 4.830 4.895 4.926 4.948 4.971 5.029 5.052 5.081 + 5.140 5.230 5.270 5.309 5.342 5.368 5.380 5.421 + 5.513 5.568 5.663 5.737 5.742 5.799 5.821 5.859 + 6.040 6.064 6.130 6.719 11.542 12.725 13.583 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.382 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.603 0.611 0.648 0.784 0.807 0.862 0.881 + 0.939 0.954 0.971 0.999 1.017 1.046 1.085 1.100 + 1.105 1.134 1.155 1.162 1.229 1.241 1.291 1.310 + 1.320 1.336 1.340 1.368 1.383 1.405 1.448 1.517 + 1.555 1.560 1.596 1.626 1.690 1.720 1.818 1.846 + 2.205 2.239 2.287 2.374 2.396 2.497 2.504 2.531 + 2.592 2.630 2.673 2.678 2.805 2.813 2.839 2.871 + 2.889 2.940 2.954 2.974 3.005 3.011 3.047 3.053 + 3.093 3.106 3.149 3.198 3.227 3.251 3.304 3.311 + 3.323 3.344 3.363 3.399 3.425 3.435 3.479 3.480 + 3.503 3.543 3.555 3.582 3.632 3.638 3.653 3.689 + 3.738 3.748 3.799 3.858 3.869 3.877 3.897 3.939 + 3.943 3.960 3.983 4.014 4.063 4.079 4.089 4.118 + 4.151 4.172 4.202 4.259 4.284 4.308 4.339 4.345 + 4.425 4.447 4.455 4.611 4.705 4.711 4.804 4.814 + 4.830 4.895 4.926 4.948 4.971 5.029 5.052 5.081 + 5.140 5.230 5.270 5.309 5.342 5.368 5.380 5.421 + 5.513 5.568 5.663 5.737 5.742 5.799 5.821 5.859 + 6.040 6.064 6.130 6.719 11.542 12.725 13.583 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334224 0.000000 + 2 C -0.121843 0.000000 + 3 N -0.424615 0.000000 + 4 H 0.099207 0.000000 + 5 H 0.104490 0.000000 + 6 H 0.103731 0.000000 + 7 H 0.115090 0.000000 + 8 H 0.115865 0.000000 + 9 H 0.171532 0.000000 + 10 H 0.170768 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0179 Y -0.7209 Z 0.3135 + Tot 1.2861 + Quadrupole Moments (Debye-Ang) + XX -24.3737 XY 2.2187 YY -20.1299 + XZ -0.1238 YZ 0.0199 ZZ -19.1889 + Octopole Moments (Debye-Ang^2) + XXX 3.7248 XXY -3.4429 XYY -1.7944 + YYY -1.1240 XXZ -0.6186 XYZ 0.8358 + YYZ 0.6345 XZZ -2.2977 YZZ -0.2740 + ZZZ 2.2235 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2434 XXXY 18.0643 XXYY -36.6767 + XYYY 12.8222 YYYY -52.0361 XXXZ 17.7439 + XXYZ 0.8117 XYYZ 5.1320 YYYZ 2.4911 + XXZZ -36.9836 XYZZ 2.8362 YYZZ -18.9716 + XZZZ 12.2593 YZZZ 4.4643 ZZZZ -52.0482 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004666 0.0007375 -0.0009236 0.0003858 -0.0005659 0.0004678 + 2 0.0002547 0.0011926 -0.0017777 0.0004948 -0.0002468 -0.0009111 + 3 0.0002169 0.0013490 -0.0017137 0.0009387 -0.0008164 -0.0007122 + 7 8 9 10 + 1 -0.0008009 0.0011952 -0.0002318 0.0002025 + 2 0.0005581 0.0004482 -0.0001487 0.0001360 + 3 0.0007392 -0.0000815 0.0002737 -0.0001937 + Max gradient component = 1.778E-03 + RMS gradient = 7.816E-04 + Gradient time: CPU 5.96 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2240035599 -0.3259625622 -0.1298806666 + 2 C -0.1014191537 0.4237218748 -0.3635527524 + 3 N -1.2264744282 0.0303730544 0.4832199980 + 4 H 1.0660958676 -1.1764383429 0.5335456279 + 5 H 1.9690615691 0.3121625620 0.3402169862 + 6 H 1.6563220246 -0.7043809115 -1.0571076821 + 7 H -0.4310763921 0.2989743768 -1.3936474309 + 8 H 0.0568921958 1.4951499106 -0.2316482609 + 9 H -1.4260162658 -0.9551763960 0.3595821487 + 10 H -0.9833921241 0.1499739668 1.4596297727 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147711723 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873228 0.012162 0.045051 0.071951 0.074491 0.080966 + 0.081684 0.115633 0.143608 0.159509 0.159981 0.160000 + 0.160213 0.197603 0.220776 0.283512 0.348255 0.348720 + 0.348732 0.349190 0.355608 0.369918 0.454441 0.456991 + 1.172270 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000324 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006640 + Step Taken. Stepsize is 0.042198 + + Maximum Tolerance Cnvgd? + Gradient 0.002951 0.000300 NO + Displacement 0.026614 0.001200 NO + Energy change -0.000227 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037311 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2231957120 -0.3282595234 -0.1329214695 + 2 C -0.1012334659 0.4243772616 -0.3634208373 + 3 N -1.2249154703 0.0322367130 0.4851843137 + 4 H 1.0630789716 -1.1785042931 0.5300626282 + 5 H 1.9666851898 0.3055604842 0.3484139559 + 6 H 1.6588451708 -0.6959538620 -1.0608174602 + 7 H -0.4278670409 0.2930031589 -1.3944152934 + 8 H 0.0513812869 1.4962143604 -0.2355193924 + 9 H -1.4223378725 -0.9536559793 0.3620708493 + 10 H -0.9828356283 0.1533792125 1.4617204461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6810633160 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540683 + N ( 3) 2.550541 1.461700 + H ( 4) 1.090001 2.173284 2.588982 + H ( 5) 1.089123 2.190231 3.206201 1.746983 + H ( 6) 1.089027 2.199859 3.352083 1.765982 1.756055 + H ( 7) 2.168719 1.089449 2.058198 2.844621 2.961670 2.333172 + H ( 8) 2.170802 1.090177 2.071612 2.960366 2.329597 2.840890 + H ( 9) 2.763148 2.042212 1.012974 2.501215 3.615424 3.403632 + H ( 10) 2.764314 2.044946 1.013361 2.612980 3.156309 3.750072 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737940 + H ( 9) 2.372420 2.920758 + H ( 10) 2.912902 2.398632 1.621086 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.99E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0650875357 3.46E-02 + 2 -134.9320960244 1.34E-02 + 3 -135.0967612458 3.96E-03 + 4 -135.1182635540 2.86E-03 + 5 -135.1474333677 2.87E-04 + 6 -135.1477331101 5.79E-05 + 7 -135.1477476751 8.48E-06 + 8 -135.1477480156 3.12E-06 + 9 -135.1477480531 8.70E-07 + 10 -135.1477480570 1.09E-07 + 11 -135.1477480570 2.60E-08 + 12 -135.1477480569 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.41 s + SCF energy in the final basis set = -135.1477480569 + Total energy in the final basis set = -135.1477480569 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.953 0.972 1.000 1.017 1.045 1.086 1.100 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.497 2.501 2.532 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.054 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.344 3.364 3.399 3.425 3.437 3.478 3.480 + 3.504 3.543 3.554 3.582 3.631 3.640 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.937 + 3.943 3.962 3.985 4.014 4.063 4.079 4.090 4.119 + 4.153 4.171 4.202 4.259 4.284 4.307 4.339 4.345 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.815 + 4.831 4.896 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.228 5.270 5.308 5.347 5.368 5.380 5.420 + 5.513 5.568 5.664 5.735 5.744 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.549 12.729 13.580 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.322 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.953 0.972 1.000 1.017 1.045 1.086 1.100 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.497 2.501 2.532 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.054 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.344 3.364 3.399 3.425 3.437 3.478 3.480 + 3.504 3.543 3.554 3.582 3.631 3.640 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.937 + 3.943 3.962 3.985 4.014 4.063 4.079 4.090 4.119 + 4.153 4.171 4.202 4.259 4.284 4.307 4.339 4.345 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.815 + 4.831 4.896 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.228 5.270 5.308 5.347 5.368 5.380 5.420 + 5.513 5.568 5.664 5.735 5.744 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.549 12.729 13.580 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333902 0.000000 + 2 C -0.121928 0.000000 + 3 N -0.424603 0.000000 + 4 H 0.099038 0.000000 + 5 H 0.103777 0.000000 + 6 H 0.104320 0.000000 + 7 H 0.114304 0.000000 + 8 H 0.116638 0.000000 + 9 H 0.171400 0.000000 + 10 H 0.170956 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0181 Y -0.7179 Z 0.3160 + Tot 1.2852 + Quadrupole Moments (Debye-Ang) + XX -24.3850 XY 2.2033 YY -20.1410 + XZ -0.1340 YZ 0.0215 ZZ -19.1679 + Octopole Moments (Debye-Ang^2) + XXX 3.7109 XXY -3.4460 XYY -1.8287 + YYY -1.0868 XXZ -0.6186 XYZ 0.8264 + YYZ 0.6481 XZZ -2.2623 YZZ -0.2753 + ZZZ 2.2435 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.0152 XXXY 18.0780 XXYY -36.7008 + XYYY 12.9029 YYYY -52.0356 XXXZ 17.8021 + XXYZ 0.8045 XYYZ 5.1679 YYYZ 2.4313 + XXZZ -36.9037 XYZZ 2.8716 YYZZ -19.0064 + XZZZ 12.2824 YZZZ 4.4623 ZZZZ -52.1551 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008028 0.0008949 -0.0006787 0.0004685 -0.0001723 0.0001437 + 2 -0.0018628 0.0021380 -0.0014473 0.0011572 -0.0001501 -0.0001354 + 3 -0.0024311 0.0022334 -0.0014395 0.0016857 -0.0000887 -0.0001333 + 7 8 9 10 + 1 -0.0002377 0.0003606 -0.0000102 0.0000341 + 2 0.0001674 0.0000736 -0.0000221 0.0000815 + 3 0.0002120 -0.0000539 0.0000749 -0.0000596 + Max gradient component = 2.431E-03 + RMS gradient = 9.969E-04 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2231957120 -0.3282595234 -0.1329214695 + 2 C -0.1012334659 0.4243772616 -0.3634208373 + 3 N -1.2249154703 0.0322367130 0.4851843137 + 4 H 1.0630789716 -1.1785042931 0.5300626282 + 5 H 1.9666851898 0.3055604842 0.3484139559 + 6 H 1.6588451708 -0.6959538620 -1.0608174602 + 7 H -0.4278670409 0.2930031589 -1.3944152934 + 8 H 0.0513812869 1.4962143604 -0.2355193924 + 9 H -1.4223378725 -0.9536559793 0.3620708493 + 10 H -0.9828356283 0.1533792125 1.4617204461 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147748057 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013615 0.044372 0.071895 0.074086 0.080851 0.081666 + 0.115575 0.126563 0.157425 0.159988 0.160056 0.160343 + 0.186675 0.220670 0.283522 0.345341 0.348387 0.348725 + 0.349069 0.349661 0.368820 0.454446 0.456570 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000429 + Step Taken. Stepsize is 0.006967 + + Maximum Tolerance Cnvgd? + Gradient 0.000394 0.000300 NO + Displacement 0.004284 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007357 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2233353664 -0.3282424609 -0.1329669524 + 2 C -0.1011752331 0.4243099877 -0.3635322508 + 3 N -1.2245582820 0.0324773842 0.4854928916 + 4 H 1.0624173990 -1.1779252132 0.5304554636 + 5 H 1.9678272020 0.3051179162 0.3482140536 + 6 H 1.6577541870 -0.6958197979 -1.0610808501 + 7 H -0.4258077753 0.2924333370 -1.3952931376 + 8 H 0.0492502222 1.4962305080 -0.2349012896 + 9 H -1.4226429103 -0.9531923790 0.3618594598 + 10 H -0.9824033228 0.1530082509 1.4621103523 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6827151141 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540722 + N ( 3) 2.550450 1.461631 + H ( 4) 1.089947 2.172630 2.587925 + H ( 5) 1.089472 2.191246 3.206946 1.747111 + H ( 6) 1.088682 2.198886 3.351124 1.766307 1.756170 + H ( 7) 2.167574 1.089637 2.059839 2.843462 2.961329 2.330144 + H ( 8) 2.171996 1.090040 2.069814 2.960302 2.332319 2.841644 + H ( 9) 2.763443 2.042054 1.012950 2.500891 3.616465 3.402917 + H ( 10) 2.764264 2.045272 1.013385 2.611639 3.157176 3.749325 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738194 + H ( 9) 2.373362 2.919292 + H ( 10) 2.914446 2.397583 1.621124 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0651514537 3.46E-02 + 2 -134.9321111091 1.34E-02 + 3 -135.0967660756 3.96E-03 + 4 -135.1182638063 2.86E-03 + 5 -135.1474358724 2.87E-04 + 6 -135.1477355967 5.79E-05 + 7 -135.1477501552 8.49E-06 + 8 -135.1477504958 3.12E-06 + 9 -135.1477505334 8.69E-07 + 10 -135.1477505373 1.09E-07 + 11 -135.1477505373 2.60E-08 + 12 -135.1477505371 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.80 s + SCF energy in the final basis set = -135.1477505371 + Total energy in the final basis set = -135.1477505371 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.480 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.985 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.548 12.731 13.581 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.240 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.011 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.480 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.985 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.949 4.970 5.030 5.053 5.081 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.130 6.719 11.548 12.731 13.581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333835 0.000000 + 2 C -0.121938 0.000000 + 3 N -0.424616 0.000000 + 4 H 0.099020 0.000000 + 5 H 0.103721 0.000000 + 6 H 0.104353 0.000000 + 7 H 0.114209 0.000000 + 8 H 0.116736 0.000000 + 9 H 0.171298 0.000000 + 10 H 0.171052 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0170 Y -0.7185 Z 0.3153 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.3852 XY 2.2029 YY -20.1454 + XZ -0.1348 YZ 0.0223 ZZ -19.1629 + Octopole Moments (Debye-Ang^2) + XXX 3.6970 XXY -3.4457 XYY -1.8370 + YYY -1.0849 XXZ -0.6173 XYZ 0.8261 + YYZ 0.6476 XZZ -2.2608 YZZ -0.2789 + ZZZ 2.2393 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.9646 XXXY 18.0939 XXYY -36.7052 + XYYY 12.8998 YYYY -52.0286 XXXZ 17.8144 + XXYZ 0.8015 XYYZ 5.1722 YYYZ 2.4326 + XXZZ -36.9090 XYZZ 2.8755 YYZZ -19.0110 + XZZZ 12.2769 YZZZ 4.4582 ZZZZ -52.1581 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008069 0.0008318 -0.0005386 0.0004049 0.0000150 -0.0000034 + 2 -0.0021502 0.0020367 -0.0012232 0.0012222 -0.0000741 0.0000093 + 3 -0.0027166 0.0021305 -0.0012447 0.0017105 0.0000226 -0.0000155 + 7 8 9 10 + 1 -0.0000079 0.0000971 0.0000281 -0.0000201 + 2 0.0001200 -0.0000033 0.0000118 0.0000508 + 3 0.0000099 0.0000638 0.0000342 0.0000053 + Max gradient component = 2.717E-03 + RMS gradient = 9.999E-04 + Gradient time: CPU 5.94 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2233353664 -0.3282424609 -0.1329669524 + 2 C -0.1011752331 0.4243099877 -0.3635322508 + 3 N -1.2245582820 0.0324773842 0.4854928916 + 4 H 1.0624173990 -1.1779252132 0.5304554636 + 5 H 1.9678272020 0.3051179162 0.3482140536 + 6 H 1.6577541870 -0.6958197979 -1.0610808501 + 7 H -0.4258077753 0.2924333370 -1.3952931376 + 8 H 0.0492502222 1.4962305080 -0.2349012896 + 9 H -1.4226429103 -0.9531923790 0.3618594598 + 10 H -0.9824033228 0.1530082509 1.4621103523 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147750537 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013370 0.034120 0.071693 0.074431 0.080595 0.081577 + 0.115681 0.136084 0.157253 0.159993 0.160293 0.160464 + 0.190276 0.220656 0.283882 0.348021 0.348554 0.348828 + 0.349303 0.353857 0.368128 0.454452 0.456783 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004089 + + Maximum Tolerance Cnvgd? + Gradient 0.000082 0.000300 YES + Displacement 0.002812 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003617 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6834010816 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540781 + N ( 3) 2.550411 1.461572 + H ( 4) 1.089924 2.172418 2.587527 + H ( 5) 1.089500 2.191488 3.207156 1.747253 + H ( 6) 1.088652 2.198764 3.350827 1.766258 1.756260 + H ( 7) 2.167526 1.089651 2.060071 2.843302 2.961311 2.329772 + H ( 8) 2.172225 1.090042 2.069376 2.960131 2.332788 2.842024 + H ( 9) 2.764084 2.042027 1.012941 2.501596 3.617438 3.402938 + H ( 10) 2.763697 2.045276 1.013381 2.610295 3.157115 3.748550 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738296 + H ( 9) 2.373064 2.918958 + H ( 10) 2.914661 2.397636 1.621184 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0651792927 3.46E-02 + 2 -134.9321195326 1.34E-02 + 3 -135.0967688519 3.96E-03 + 4 -135.1182644179 2.86E-03 + 5 -135.1474363589 2.87E-04 + 6 -135.1477360373 5.79E-05 + 7 -135.1477505924 8.48E-06 + 8 -135.1477509330 3.12E-06 + 9 -135.1477509706 8.69E-07 + 10 -135.1477509745 1.09E-07 + 11 -135.1477509745 2.60E-08 + 12 -135.1477509743 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.48 s + SCF energy in the final basis set = -135.1477509743 + Total energy in the final basis set = -135.1477509743 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333842 0.000000 + 2 C -0.121935 0.000000 + 3 N -0.424612 0.000000 + 4 H 0.099019 0.000000 + 5 H 0.103745 0.000000 + 6 H 0.104341 0.000000 + 7 H 0.114206 0.000000 + 8 H 0.116730 0.000000 + 9 H 0.171289 0.000000 + 10 H 0.171058 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0160 Y -0.7196 Z 0.3141 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2053 YY -20.1482 + XZ -0.1318 YZ 0.0220 ZZ -19.1625 + Octopole Moments (Debye-Ang^2) + XXX 3.6832 XXY -3.4507 XYY -1.8376 + YYY -1.0873 XXZ -0.6226 XYZ 0.8279 + YYZ 0.6440 XZZ -2.2600 YZZ -0.2831 + ZZZ 2.2361 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.9388 XXXY 18.1057 XXYY -36.7054 + XYYY 12.8963 YYYY -52.0261 XXXZ 17.8197 + XXYZ 0.7998 XYYZ 5.1733 YYYZ 2.4360 + XXZZ -36.9174 XYZZ 2.8775 YYZZ -19.0123 + XZZZ 12.2758 YZZZ 4.4546 ZZZZ -52.1576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007592 0.0007830 -0.0004885 0.0003811 0.0000381 -0.0000301 + 2 -0.0021672 0.0019797 -0.0011706 0.0012297 -0.0000640 0.0000166 + 3 -0.0027038 0.0020833 -0.0012126 0.0016922 0.0000313 -0.0000070 + 7 8 9 10 + 1 0.0000240 0.0000446 0.0000294 -0.0000225 + 2 0.0001117 -0.0000063 0.0000236 0.0000468 + 3 -0.0000165 0.0001011 0.0000198 0.0000121 + Max gradient component = 2.704E-03 + RMS gradient = 9.848E-04 + Gradient time: CPU 5.91 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147750974 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007538 0.014937 0.071766 0.074789 0.081268 0.081872 + 0.116022 0.149841 0.159672 0.159963 0.160267 0.166632 + 0.214218 0.220682 0.284080 0.348417 0.348685 0.348861 + 0.349273 0.358341 0.383695 0.454451 0.458609 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000140 + Step Taken. Stepsize is 0.013307 + + Maximum Tolerance Cnvgd? + Gradient 0.000075 0.000300 YES + Displacement 0.008398 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540781 + N ( 3) 2.550411 1.461572 + H ( 4) 1.089924 2.172418 2.587527 + H ( 5) 1.089500 2.191488 3.207156 1.747253 + H ( 6) 1.088652 2.198764 3.350827 1.766258 1.756260 + H ( 7) 2.167526 1.089651 2.060071 2.843302 2.961311 2.329772 + H ( 8) 2.172225 1.090042 2.069376 2.960131 2.332788 2.842024 + H ( 9) 2.764084 2.042027 1.012941 2.501596 3.617438 3.402938 + H ( 10) 2.763697 2.045276 1.013381 2.610295 3.157115 3.748550 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738296 + H ( 9) 2.373064 2.918958 + H ( 10) 2.914661 2.397636 1.621184 + + Final energy is -135.147750974336 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089651 +H 1 1.090042 2 105.783289 +N 1 1.461572 2 106.795033 3 -114.308405 0 +H 4 1.012941 1 109.895449 2 -64.253922 0 +H 4 1.013381 1 110.141491 2 178.993991 0 +C 1 1.540781 2 109.789082 3 118.809388 0 +H 7 1.088652 1 112.344573 2 -9.533898 0 +H 7 1.089500 1 111.704249 2 -130.398994 0 +H 7 1.089924 1 110.158506 2 111.345129 0 +$end + +PES scan, value: 10.0000 energy: -135.1477509743 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540781 + N ( 3) 2.550411 1.461572 + H ( 4) 1.089924 2.172418 2.587527 + H ( 5) 1.089500 2.191488 3.207156 1.747253 + H ( 6) 1.088652 2.198764 3.350827 1.766258 1.756260 + H ( 7) 2.167526 1.089651 2.060071 2.843302 2.961311 2.329772 + H ( 8) 2.172225 1.090042 2.069376 2.960131 2.332788 2.842024 + H ( 9) 2.764084 2.042027 1.012941 2.501596 3.617438 3.402938 + H ( 10) 2.763697 2.045276 1.013381 2.610295 3.157115 3.748550 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738296 + H ( 9) 2.373064 2.918958 + H ( 10) 2.914661 2.397636 1.621184 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000029 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0651792956 3.46E-02 + 2 -134.9321195355 1.34E-02 + 3 -135.0967688548 3.96E-03 + 4 -135.1182644208 2.86E-03 + 5 -135.1474363618 2.87E-04 + 6 -135.1477360402 5.79E-05 + 7 -135.1477505953 8.48E-06 + 8 -135.1477509359 3.12E-06 + 9 -135.1477509735 8.69E-07 + 10 -135.1477509774 1.09E-07 + 11 -135.1477509774 2.60E-08 + 12 -135.1477509772 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.82 s wall 24.54 s + SCF energy in the final basis set = -135.1477509772 + Total energy in the final basis set = -135.1477509772 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.152 0.195 0.230 + 0.256 0.303 0.321 0.339 0.366 0.383 0.414 0.451 + 0.465 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.598 0.604 0.611 0.648 0.784 0.806 0.863 0.880 + 0.938 0.954 0.972 1.000 1.017 1.045 1.086 1.099 + 1.104 1.134 1.155 1.165 1.230 1.241 1.291 1.310 + 1.319 1.336 1.340 1.368 1.382 1.406 1.448 1.516 + 1.555 1.560 1.596 1.626 1.690 1.721 1.818 1.846 + 2.205 2.239 2.287 2.375 2.396 2.498 2.501 2.533 + 2.593 2.631 2.673 2.677 2.806 2.812 2.840 2.870 + 2.888 2.940 2.954 2.974 3.006 3.012 3.046 3.055 + 3.091 3.108 3.149 3.198 3.229 3.250 3.306 3.310 + 3.322 3.343 3.364 3.399 3.425 3.436 3.478 3.481 + 3.504 3.543 3.554 3.582 3.632 3.639 3.653 3.691 + 3.737 3.750 3.799 3.857 3.870 3.878 3.897 3.938 + 3.942 3.962 3.984 4.014 4.063 4.079 4.090 4.118 + 4.153 4.171 4.202 4.259 4.283 4.307 4.339 4.346 + 4.424 4.447 4.456 4.615 4.705 4.713 4.801 4.816 + 4.831 4.897 4.926 4.950 4.970 5.030 5.053 5.082 + 5.139 5.227 5.271 5.308 5.347 5.367 5.380 5.420 + 5.513 5.568 5.664 5.735 5.745 5.800 5.820 5.860 + 6.040 6.064 6.131 6.719 11.548 12.731 13.582 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333842 0.000000 + 2 C -0.121935 0.000000 + 3 N -0.424612 0.000000 + 4 H 0.099019 0.000000 + 5 H 0.103745 0.000000 + 6 H 0.104341 0.000000 + 7 H 0.114206 0.000000 + 8 H 0.116730 0.000000 + 9 H 0.171289 0.000000 + 10 H 0.171058 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0160 Y -0.7196 Z 0.3141 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.3826 XY 2.2053 YY -20.1482 + XZ -0.1318 YZ 0.0220 ZZ -19.1625 + Octopole Moments (Debye-Ang^2) + XXX 3.6832 XXY -3.4507 XYY -1.8376 + YYY -1.0873 XXZ -0.6226 XYZ 0.8279 + YYZ 0.6440 XZZ -2.2600 YZZ -0.2831 + ZZZ 2.2361 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.9388 XXXY 18.1057 XXYY -36.7054 + XYYY 12.8963 YYYY -52.0261 XXXZ 17.8197 + XXYZ 0.7998 XYYZ 5.1733 YYYZ 2.4360 + XXZZ -36.9174 XYZZ 2.8775 YYZZ -19.0123 + XZZZ 12.2758 YZZZ 4.4546 ZZZZ -52.1576 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007592 0.0007830 -0.0004885 0.0003811 0.0000381 -0.0000301 + 2 -0.0021672 0.0019797 -0.0011706 0.0012297 -0.0000640 0.0000166 + 3 -0.0027038 0.0020833 -0.0012126 0.0016922 0.0000313 -0.0000070 + 7 8 9 10 + 1 0.0000240 0.0000446 0.0000294 -0.0000225 + 2 0.0001117 -0.0000063 0.0000236 0.0000468 + 3 -0.0000165 0.0001011 0.0000198 0.0000121 + Max gradient component = 2.704E-03 + RMS gradient = 9.848E-04 + Gradient time: CPU 6.02 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2234689298 -0.3281051827 -0.1328452954 + 2 C -0.1011696356 0.4242919578 -0.3635769146 + 3 N -1.2243761574 0.0326119050 0.4856497262 + 4 H 1.0623090241 -1.1774794913 0.5308754917 + 5 H 1.9681920164 0.3053534381 0.3479123354 + 6 H 1.6574651528 -0.6961893185 -1.0609210895 + 7 H -0.4255559390 0.2922344120 -1.3954075449 + 8 H 0.0487998929 1.4962620224 -0.2348136378 + 9 H -1.4233899631 -0.9527611855 0.3612210949 + 10 H -0.9817464677 0.1521789754 1.4622635745 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147750977 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 10.000 20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053893 0.071904 0.075617 0.080940 + 0.081614 0.115635 0.136751 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220084 0.284499 0.348078 0.348214 + 0.348530 0.348705 0.349689 0.367682 0.454111 0.454836 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01495998 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01505920 + Step Taken. Stepsize is 0.171963 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.272197 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2268894978 -0.3179994516 -0.1156001879 + 2 C -0.1091462574 0.4015571221 -0.3825988062 + 3 N -1.2217991195 0.0445715121 0.4953482502 + 4 H 1.0526052445 -1.2292881112 0.4563458398 + 5 H 1.9639386947 0.3063106095 0.3882966174 + 6 H 1.6696059721 -0.6581054750 -1.0502513267 + 7 H -0.3987470203 0.2777439866 -1.4257110364 + 8 H 0.0137955277 1.4743526560 -0.2334934505 + 9 H -1.4301153607 -0.9425052091 0.4040168848 + 10 H -0.9630303258 0.1917598934 1.4640049560 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6821851037 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540792 + N ( 3) 2.549665 1.461583 + H ( 4) 1.089929 2.170979 2.607135 + H ( 5) 1.089457 2.213828 3.198264 1.786959 + H ( 6) 1.088689 2.175455 3.353037 1.725333 1.756744 + H ( 7) 2.171174 1.089624 2.102915 2.814197 2.978880 2.301058 + H ( 8) 2.167492 1.090063 2.025384 2.977361 2.356693 2.820670 + H ( 9) 2.778432 2.042113 1.012945 2.499777 3.616544 3.435702 + H ( 10) 2.747864 2.045258 1.013371 2.664121 3.120484 3.738252 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738806 + H ( 9) 2.429122 2.886607 + H ( 10) 2.945550 2.341097 1.621203 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 7.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0658656051 3.46E-02 + 2 -134.9314435888 1.34E-02 + 3 -135.0960494573 3.96E-03 + 4 -135.1175716127 2.86E-03 + 5 -135.1468015283 2.87E-04 + 6 -135.1471024384 5.80E-05 + 7 -135.1471170441 8.52E-06 + 8 -135.1471173868 3.12E-06 + 9 -135.1471174244 8.73E-07 + 10 -135.1471174283 1.13E-07 + 11 -135.1471174283 2.92E-08 + 12 -135.1471174281 6.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 26.11 s + SCF energy in the final basis set = -135.1471174281 + Total energy in the final basis set = -135.1471174281 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.195 0.228 + 0.256 0.303 0.317 0.340 0.365 0.382 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.531 0.533 0.586 + 0.600 0.605 0.613 0.646 0.783 0.802 0.866 0.878 + 0.931 0.948 0.972 1.005 1.019 1.040 1.086 1.101 + 1.106 1.137 1.154 1.178 1.225 1.240 1.290 1.294 + 1.322 1.333 1.341 1.369 1.379 1.414 1.454 1.519 + 1.552 1.566 1.592 1.629 1.689 1.716 1.805 1.852 + 2.210 2.235 2.291 2.375 2.401 2.496 2.498 2.529 + 2.594 2.635 2.673 2.675 2.804 2.816 2.840 2.860 + 2.889 2.942 2.953 2.977 2.999 3.017 3.042 3.057 + 3.091 3.110 3.152 3.194 3.229 3.251 3.311 3.312 + 3.330 3.339 3.356 3.402 3.428 3.431 3.471 3.485 + 3.503 3.535 3.557 3.584 3.630 3.647 3.651 3.686 + 3.732 3.758 3.794 3.855 3.862 3.881 3.902 3.919 + 3.949 3.965 3.986 4.019 4.066 4.084 4.093 4.120 + 4.143 4.163 4.206 4.251 4.288 4.307 4.329 4.348 + 4.427 4.443 4.453 4.621 4.692 4.701 4.801 4.834 + 4.843 4.894 4.923 4.950 4.970 5.025 5.057 5.094 + 5.147 5.224 5.279 5.306 5.330 5.374 5.384 5.423 + 5.516 5.565 5.665 5.727 5.736 5.799 5.831 5.863 + 6.036 6.069 6.137 6.721 11.572 12.731 13.562 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.195 0.228 + 0.256 0.303 0.317 0.340 0.365 0.382 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.531 0.533 0.586 + 0.600 0.605 0.613 0.646 0.783 0.802 0.866 0.878 + 0.931 0.948 0.972 1.005 1.019 1.040 1.086 1.101 + 1.106 1.137 1.154 1.178 1.225 1.240 1.290 1.294 + 1.322 1.333 1.341 1.369 1.379 1.414 1.454 1.519 + 1.552 1.566 1.592 1.629 1.689 1.716 1.805 1.852 + 2.210 2.235 2.291 2.375 2.401 2.496 2.498 2.529 + 2.594 2.635 2.673 2.675 2.804 2.816 2.840 2.860 + 2.889 2.942 2.953 2.977 2.999 3.017 3.042 3.057 + 3.091 3.110 3.152 3.194 3.229 3.251 3.311 3.312 + 3.330 3.339 3.356 3.402 3.428 3.431 3.471 3.485 + 3.503 3.535 3.557 3.584 3.630 3.647 3.651 3.686 + 3.732 3.758 3.794 3.855 3.862 3.881 3.902 3.919 + 3.949 3.965 3.986 4.019 4.066 4.084 4.093 4.120 + 4.143 4.163 4.206 4.251 4.288 4.307 4.329 4.348 + 4.427 4.443 4.453 4.621 4.692 4.701 4.801 4.834 + 4.843 4.894 4.923 4.950 4.970 5.025 5.057 5.094 + 5.147 5.224 5.279 5.306 5.330 5.374 5.384 5.423 + 5.516 5.565 5.665 5.727 5.736 5.799 5.831 5.863 + 6.036 6.069 6.137 6.721 11.572 12.731 13.562 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331400 0.000000 + 2 C -0.124331 0.000000 + 3 N -0.424980 0.000000 + 4 H 0.098271 0.000000 + 5 H 0.107394 0.000000 + 6 H 0.100021 0.000000 + 7 H 0.117408 0.000000 + 8 H 0.114675 0.000000 + 9 H 0.168767 0.000000 + 10 H 0.174175 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0185 Y -0.7203 Z 0.3075 + Tot 1.2848 + Quadrupole Moments (Debye-Ang) + XX -24.3960 XY 2.1880 YY -20.1254 + XZ -0.1408 YZ 0.0872 ZZ -19.1674 + Octopole Moments (Debye-Ang^2) + XXX 3.8188 XXY -3.3400 XYY -1.7820 + YYY -1.3644 XXZ -0.5007 XYZ 0.9014 + YYZ 0.7049 XZZ -2.3777 YZZ -0.0546 + ZZZ 1.9990 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.4905 XXXY 18.6856 XXYY -36.6292 + XYYY 12.7987 YYYY -51.1253 XXXZ 18.0094 + XXYZ 0.7024 XYYZ 5.1029 YYYZ 2.3621 + XXZZ -37.3078 XYZZ 3.1005 YYZZ -19.1080 + XZZZ 12.2290 YZZZ 4.4234 ZZZZ -52.7593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020602 -0.0037335 0.0022650 -0.0006752 0.0026293 -0.0029013 + 2 0.0041918 -0.0078897 0.0046613 -0.0016336 0.0016283 -0.0025572 + 3 0.0074807 -0.0085323 0.0040082 -0.0039117 -0.0023464 0.0014198 + 7 8 9 10 + 1 0.0039223 -0.0034199 0.0005953 -0.0007423 + 2 0.0026704 -0.0012616 0.0004840 -0.0002938 + 3 -0.0023126 0.0042211 -0.0007310 0.0007043 + Max gradient component = 8.532E-03 + RMS gradient = 3.565E-03 + Gradient time: CPU 6.00 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2268894978 -0.3179994516 -0.1156001879 + 2 C -0.1091462574 0.4015571221 -0.3825988062 + 3 N -1.2217991195 0.0445715121 0.4953482502 + 4 H 1.0526052445 -1.2292881112 0.4563458398 + 5 H 1.9639386947 0.3063106095 0.3882966174 + 6 H 1.6696059721 -0.6581054750 -1.0502513267 + 7 H -0.3987470203 0.2777439866 -1.4257110364 + 8 H 0.0137955277 1.4743526560 -0.2334934505 + 9 H -1.4301153607 -0.9425052091 0.4040168848 + 10 H -0.9630303258 0.1917598934 1.4640049560 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147117428 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 19.852 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956454 0.045007 0.065618 0.071917 0.076249 0.080949 + 0.081632 0.115636 0.146706 0.160000 0.165721 0.220086 + 0.284671 0.348147 0.348265 0.348566 0.349209 0.352035 + 0.367752 0.454168 0.454931 1.048690 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005238 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078096 + Step Taken. Stepsize is 0.091238 + + Maximum Tolerance Cnvgd? + Gradient 0.008010 0.000300 NO + Displacement 0.066503 0.001200 NO + Energy change 0.000634 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079277 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2256876980 -0.3191975649 -0.1174009879 + 2 C -0.1087198524 0.4024970239 -0.3816957698 + 3 N -1.2223551636 0.0437765684 0.4949957700 + 4 H 1.0527984538 -1.2348241522 0.4493130170 + 5 H 1.9508922489 0.3031372915 0.4018412669 + 6 H 1.6839159796 -0.6450136174 -1.0517844633 + 7 H -0.4159478256 0.2714526388 -1.4178118434 + 8 H 0.0296444708 1.4765349042 -0.2468725554 + 9 H -1.4350704592 -0.9432306197 0.4086723555 + 10 H -0.9568486970 0.1932650601 1.4611009508 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6808260836 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.539915 + N ( 3) 2.549450 1.462003 + H ( 4) 1.090609 2.172676 2.610217 + H ( 5) 1.087582 2.205857 3.185191 1.781615 + H ( 6) 1.090505 2.181706 3.363536 1.731901 1.755931 + H ( 7) 2.175983 1.088622 2.088292 2.812871 2.985645 2.320197 + H ( 8) 2.161466 1.091274 2.042221 2.980434 2.342837 2.808107 + H ( 9) 2.783129 2.048138 1.013352 2.505229 3.608077 3.456869 + H ( 10) 2.741852 2.039363 1.013015 2.664927 3.096621 3.740447 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738354 + H ( 9) 2.418700 2.903514 + H ( 10) 2.930329 2.353109 1.621087 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17810 function pairs ( 22311 Cartesian) + Smallest overlap matrix eigenvalue = 7.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0654078234 3.46E-02 + 2 -134.9319710095 1.34E-02 + 3 -135.0966308866 3.96E-03 + 4 -135.1181780481 2.86E-03 + 5 -135.1473981187 2.87E-04 + 6 -135.1476990975 5.80E-05 + 7 -135.1477137190 8.52E-06 + 8 -135.1477140610 3.12E-06 + 9 -135.1477140986 8.72E-07 + 10 -135.1477141025 1.11E-07 + 11 -135.1477141025 2.81E-08 + 12 -135.1477141024 6.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 26.24 s + SCF energy in the final basis set = -135.1477141024 + Total energy in the final basis set = -135.1477141024 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.194 0.228 + 0.256 0.302 0.320 0.338 0.365 0.381 0.415 0.451 + 0.465 0.477 0.508 0.510 0.521 0.532 0.534 0.587 + 0.600 0.605 0.613 0.646 0.783 0.799 0.865 0.881 + 0.928 0.944 0.973 1.006 1.019 1.040 1.087 1.100 + 1.105 1.139 1.157 1.180 1.226 1.242 1.288 1.294 + 1.319 1.333 1.338 1.369 1.379 1.412 1.455 1.517 + 1.554 1.566 1.592 1.629 1.689 1.719 1.806 1.852 + 2.210 2.237 2.293 2.374 2.399 2.495 2.496 2.529 + 2.594 2.633 2.673 2.678 2.806 2.816 2.841 2.860 + 2.887 2.944 2.951 2.979 3.000 3.018 3.040 3.052 + 3.093 3.111 3.152 3.195 3.228 3.252 3.310 3.318 + 3.326 3.340 3.359 3.399 3.428 3.432 3.470 3.484 + 3.502 3.537 3.562 3.583 3.632 3.647 3.653 3.688 + 3.734 3.756 3.795 3.856 3.861 3.881 3.902 3.926 + 3.946 3.967 3.987 4.021 4.065 4.083 4.093 4.124 + 4.139 4.160 4.205 4.251 4.290 4.306 4.330 4.347 + 4.427 4.443 4.456 4.620 4.694 4.706 4.801 4.832 + 4.838 4.895 4.930 4.943 4.964 5.029 5.061 5.091 + 5.145 5.223 5.282 5.300 5.328 5.375 5.385 5.421 + 5.516 5.563 5.666 5.734 5.737 5.797 5.829 5.863 + 6.037 6.067 6.133 6.722 11.585 12.723 13.548 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.568 -0.502 + -0.482 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.115 0.139 0.155 0.194 0.228 + 0.256 0.302 0.320 0.338 0.365 0.381 0.415 0.451 + 0.465 0.477 0.508 0.510 0.521 0.532 0.534 0.587 + 0.600 0.605 0.613 0.646 0.783 0.799 0.865 0.881 + 0.928 0.944 0.973 1.006 1.019 1.040 1.087 1.100 + 1.105 1.139 1.157 1.180 1.226 1.242 1.288 1.294 + 1.319 1.333 1.338 1.369 1.379 1.412 1.455 1.517 + 1.554 1.566 1.592 1.629 1.689 1.719 1.806 1.852 + 2.210 2.237 2.293 2.374 2.399 2.495 2.496 2.529 + 2.594 2.633 2.673 2.678 2.806 2.816 2.841 2.860 + 2.887 2.944 2.951 2.979 3.000 3.018 3.040 3.052 + 3.093 3.111 3.152 3.195 3.228 3.252 3.310 3.318 + 3.326 3.340 3.359 3.399 3.428 3.432 3.470 3.484 + 3.502 3.537 3.562 3.583 3.632 3.647 3.653 3.688 + 3.734 3.756 3.795 3.856 3.861 3.881 3.902 3.926 + 3.946 3.967 3.987 4.021 4.065 4.083 4.093 4.124 + 4.139 4.160 4.205 4.251 4.290 4.306 4.330 4.347 + 4.427 4.443 4.456 4.620 4.694 4.706 4.801 4.832 + 4.838 4.895 4.930 4.943 4.964 5.029 5.061 5.091 + 5.145 5.223 5.282 5.300 5.328 5.375 5.385 5.421 + 5.516 5.563 5.666 5.734 5.737 5.797 5.829 5.863 + 6.037 6.067 6.133 6.722 11.585 12.723 13.548 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330814 0.000000 + 2 C -0.123927 0.000000 + 3 N -0.424944 0.000000 + 4 H 0.098099 0.000000 + 5 H 0.107210 0.000000 + 6 H 0.099938 0.000000 + 7 H 0.117091 0.000000 + 8 H 0.114464 0.000000 + 9 H 0.170057 0.000000 + 10 H 0.172826 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0218 Y -0.7205 Z 0.3076 + Tot 1.2876 + Quadrupole Moments (Debye-Ang) + XX -24.3682 XY 2.2218 YY -20.1183 + XZ -0.1171 YZ 0.0650 ZZ -19.2024 + Octopole Moments (Debye-Ang^2) + XXX 3.7696 XXY -3.4143 XYY -1.7682 + YYY -1.3341 XXZ -0.5646 XYZ 0.9223 + YYZ 0.7081 XZZ -2.3162 YZZ -0.0578 + ZZZ 2.0188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.4542 XXXY 18.6344 XXYY -36.6100 + XYYY 12.8583 YYYY -51.1200 XXXZ 17.9547 + XXYZ 0.6758 XYYZ 5.0975 YYYZ 2.3061 + XXZZ -37.2379 XYZZ 3.1162 YYZZ -19.1118 + XZZZ 12.3493 YZZZ 4.4638 ZZZZ -52.9255 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018037 -0.0024459 0.0008712 -0.0004657 0.0014286 -0.0017512 + 2 0.0048800 -0.0056365 0.0019492 -0.0015579 0.0009428 -0.0027089 + 3 0.0074981 -0.0061170 0.0018520 -0.0028945 -0.0026746 0.0003899 + 7 8 9 10 + 1 0.0020933 -0.0013036 -0.0003135 0.0000831 + 2 0.0024621 -0.0003262 -0.0000085 0.0000040 + 3 -0.0009951 0.0030890 0.0000219 -0.0001697 + Max gradient component = 7.498E-03 + RMS gradient = 2.714E-03 + Gradient time: CPU 5.98 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2256876980 -0.3191975649 -0.1174009879 + 2 C -0.1087198524 0.4024970239 -0.3816957698 + 3 N -1.2223551636 0.0437765684 0.4949957700 + 4 H 1.0527984538 -1.2348241522 0.4493130170 + 5 H 1.9508922489 0.3031372915 0.4018412669 + 6 H 1.6839159796 -0.6450136174 -1.0517844633 + 7 H -0.4159478256 0.2714526388 -1.4178118434 + 8 H 0.0296444708 1.4765349042 -0.2468725554 + 9 H -1.4350704592 -0.9432306197 0.4086723555 + 10 H -0.9568486970 0.1932650601 1.4611009508 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147714102 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938775 0.019674 0.045013 0.071898 0.075203 0.080957 + 0.081661 0.115636 0.143713 0.159780 0.160000 0.204886 + 0.220132 0.284205 0.348159 0.348259 0.348572 0.349315 + 0.363212 0.371247 0.454424 0.457581 1.074608 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00134861 + Step Taken. Stepsize is 0.252107 + + Maximum Tolerance Cnvgd? + Gradient 0.003967 0.000300 NO + Displacement 0.186966 0.001200 NO + Energy change -0.000597 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.197381 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2204260791 -0.3270880878 -0.1285099009 + 2 C -0.1067823712 0.4071907706 -0.3785026476 + 3 N -1.2188179557 0.0480959275 0.4997054166 + 4 H 1.0467997071 -1.2486762216 0.4295700535 + 5 H 1.9162785211 0.2830030485 0.4404360456 + 6 H 1.7162420105 -0.6064647389 -1.0603005016 + 7 H -0.4478382567 0.2482917964 -1.3995390225 + 8 H 0.0546047406 1.4830311089 -0.2841465258 + 9 H -1.4210252086 -0.9409698345 0.4153663399 + 10 H -0.9558904131 0.2019837638 1.4662784832 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7309779009 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537252 + N ( 3) 2.546631 1.461787 + H ( 4) 1.091295 2.173851 2.611429 + H ( 5) 1.086334 2.186060 3.144443 1.761293 + H ( 6) 1.091842 2.194485 3.387720 1.755079 1.755955 + H ( 7) 2.174783 1.088156 2.059519 2.796515 2.995957 2.351369 + H ( 8) 2.158679 1.091962 2.072455 2.992669 2.330433 2.780188 + H ( 9) 2.765848 2.043281 1.013041 2.486975 3.554762 3.483092 + H ( 10) 2.749476 2.041155 1.013448 2.681408 3.050946 3.765300 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738140 + H ( 9) 2.378091 2.922770 + H ( 10) 2.910871 2.392942 1.620836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0679843071 3.47E-02 + 2 -134.9326757516 1.34E-02 + 3 -135.0973436780 3.96E-03 + 4 -135.1189976530 2.86E-03 + 5 -135.1482273726 2.88E-04 + 6 -135.1485294792 5.81E-05 + 7 -135.1485441277 8.52E-06 + 8 -135.1485444688 3.16E-06 + 9 -135.1485445074 8.66E-07 + 10 -135.1485445113 1.07E-07 + 11 -135.1485445113 2.60E-08 + 12 -135.1485445111 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.17 s + SCF energy in the final basis set = -135.1485445111 + Total energy in the final basis set = -135.1485445111 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.228 + 0.257 0.299 0.327 0.332 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.522 0.532 0.534 0.587 + 0.601 0.605 0.613 0.648 0.780 0.792 0.861 0.887 + 0.922 0.936 0.978 1.006 1.018 1.038 1.090 1.098 + 1.105 1.142 1.162 1.195 1.229 1.245 1.282 1.291 + 1.311 1.335 1.337 1.372 1.380 1.410 1.457 1.510 + 1.558 1.566 1.595 1.627 1.688 1.726 1.816 1.851 + 2.209 2.241 2.296 2.372 2.395 2.485 2.497 2.533 + 2.595 2.633 2.672 2.682 2.806 2.824 2.845 2.857 + 2.884 2.943 2.945 2.981 3.005 3.019 3.037 3.043 + 3.094 3.112 3.152 3.196 3.228 3.253 3.306 3.311 + 3.329 3.347 3.363 3.396 3.427 3.436 3.466 3.483 + 3.501 3.542 3.572 3.575 3.641 3.644 3.659 3.697 + 3.735 3.754 3.799 3.853 3.861 3.882 3.901 3.937 + 3.943 3.969 3.992 4.027 4.062 4.082 4.095 4.127 + 4.135 4.158 4.204 4.250 4.290 4.302 4.330 4.345 + 4.420 4.445 4.464 4.628 4.703 4.717 4.801 4.820 + 4.834 4.902 4.928 4.936 4.953 5.041 5.072 5.089 + 5.142 5.221 5.279 5.297 5.334 5.376 5.385 5.415 + 5.512 5.558 5.667 5.742 5.744 5.799 5.823 5.862 + 6.041 6.067 6.129 6.723 11.640 12.718 13.510 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.503 + -0.480 -0.474 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.191 0.228 + 0.257 0.299 0.327 0.332 0.365 0.380 0.416 0.451 + 0.466 0.480 0.508 0.511 0.522 0.532 0.534 0.587 + 0.601 0.605 0.613 0.648 0.780 0.792 0.861 0.887 + 0.922 0.936 0.978 1.006 1.018 1.038 1.090 1.098 + 1.105 1.142 1.162 1.195 1.229 1.245 1.282 1.291 + 1.311 1.335 1.337 1.372 1.380 1.410 1.457 1.510 + 1.558 1.566 1.595 1.627 1.688 1.726 1.816 1.851 + 2.209 2.241 2.296 2.372 2.395 2.485 2.497 2.533 + 2.595 2.633 2.672 2.682 2.806 2.824 2.845 2.857 + 2.884 2.943 2.945 2.981 3.005 3.019 3.037 3.043 + 3.094 3.112 3.152 3.196 3.228 3.253 3.306 3.311 + 3.329 3.347 3.363 3.396 3.427 3.436 3.466 3.483 + 3.501 3.542 3.572 3.575 3.641 3.644 3.659 3.697 + 3.735 3.754 3.799 3.853 3.861 3.882 3.901 3.937 + 3.943 3.969 3.992 4.027 4.062 4.082 4.095 4.127 + 4.135 4.158 4.204 4.250 4.290 4.302 4.330 4.345 + 4.420 4.445 4.464 4.628 4.703 4.717 4.801 4.820 + 4.834 4.902 4.928 4.936 4.953 5.041 5.072 5.089 + 5.142 5.221 5.279 5.297 5.334 5.376 5.385 5.415 + 5.512 5.558 5.667 5.742 5.744 5.799 5.823 5.862 + 6.041 6.067 6.129 6.723 11.640 12.718 13.510 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328464 0.000000 + 2 C -0.123203 0.000000 + 3 N -0.424821 0.000000 + 4 H 0.097397 0.000000 + 5 H 0.105236 0.000000 + 6 H 0.100603 0.000000 + 7 H 0.115269 0.000000 + 8 H 0.114967 0.000000 + 9 H 0.171828 0.000000 + 10 H 0.171187 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0312 Y -0.7109 Z 0.3188 + Tot 1.2925 + Quadrupole Moments (Debye-Ang) + XX -24.3661 XY 2.2258 YY -20.1228 + XZ -0.1161 YZ 0.0291 ZZ -19.2154 + Octopole Moments (Debye-Ang^2) + XXX 3.7305 XXY -3.4768 XYY -1.7818 + YYY -1.2464 XXZ -0.6922 XYZ 0.8927 + YYZ 0.7228 XZZ -2.1997 YZZ -0.0580 + ZZZ 2.1831 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.8411 XXXY 18.4323 XXYY -36.6282 + XYYY 13.1796 YYYY -51.2367 XXXZ 17.9636 + XXYZ 0.6489 XYYZ 5.1977 YYYZ 2.0552 + XXZZ -36.8050 XYZZ 3.2105 YYZZ -19.2050 + XZZZ 12.5828 YZZZ 4.5161 ZZZZ -53.4236 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000983 0.0002442 -0.0010430 0.0001570 -0.0006993 0.0003724 + 2 0.0020163 -0.0004264 -0.0019149 -0.0001074 -0.0000518 -0.0016707 + 3 0.0025140 0.0003026 -0.0017890 0.0005884 -0.0021654 -0.0008208 + 7 8 9 10 + 1 -0.0005913 0.0012833 -0.0002662 0.0004447 + 2 0.0012883 0.0006646 0.0000034 0.0001985 + 3 0.0008297 0.0006668 0.0001869 -0.0003132 + Max gradient component = 2.514E-03 + RMS gradient = 1.057E-03 + Gradient time: CPU 6.03 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2204260791 -0.3270880878 -0.1285099009 + 2 C -0.1067823712 0.4071907706 -0.3785026476 + 3 N -1.2188179557 0.0480959275 0.4997054166 + 4 H 1.0467997071 -1.2486762216 0.4295700535 + 5 H 1.9162785211 0.2830030485 0.4404360456 + 6 H 1.7162420105 -0.6064647389 -1.0603005016 + 7 H -0.4478382567 0.2482917964 -1.3995390225 + 8 H 0.0546047406 1.4830311089 -0.2841465258 + 9 H -1.4210252086 -0.9409698345 0.4153663399 + 10 H -0.9558904131 0.2019837638 1.4662784832 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148544511 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 19.999 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.914607 0.014389 0.045021 0.071916 0.075071 0.080959 + 0.081722 0.115646 0.148616 0.159979 0.160000 0.161627 + 0.211317 0.220282 0.284410 0.348159 0.348258 0.348595 + 0.349326 0.366967 0.377084 0.454427 0.457600 1.114532 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000346 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00024635 + Step Taken. Stepsize is 0.111058 + + Maximum Tolerance Cnvgd? + Gradient 0.003050 0.000300 NO + Displacement 0.079481 0.001200 NO + Energy change -0.000830 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088057 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2185176719 -0.3309967615 -0.1352459416 + 2 C -0.1057565971 0.4101978256 -0.3779965970 + 3 N -1.2157166941 0.0507531297 0.5031350342 + 4 H 1.0409037545 -1.2537091380 0.4191768081 + 5 H 1.9055989130 0.2673914825 0.4602036999 + 6 H 1.7267113753 -0.5863914339 -1.0654557154 + 7 H -0.4512941656 0.2357694154 -1.3960232294 + 8 H 0.0539153807 1.4864701024 -0.2994405834 + 9 H -1.4120278562 -0.9398122967 0.4217436830 + 10 H -0.9568549292 0.2087252073 1.4702605820 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7404435985 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536880 + N ( 3) 2.545341 1.462055 + H ( 4) 1.091022 2.172303 2.607874 + H ( 5) 1.088444 2.183695 3.129119 1.750179 + H ( 6) 1.090311 2.196299 3.394748 1.766290 1.757436 + H ( 7) 2.167730 1.089128 2.055572 2.782113 3.000254 2.351368 + H ( 8) 2.164820 1.090884 2.077830 2.999857 2.343490 2.771603 + H ( 9) 2.756930 2.041680 1.013105 2.472936 3.530647 3.491182 + H ( 10) 2.757027 2.044753 1.013556 2.689708 3.036000 3.776718 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738385 + H ( 9) 2.368391 2.925054 + H ( 10) 2.910654 2.405438 1.620404 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0678173613 3.47E-02 + 2 -134.9327081598 1.34E-02 + 3 -135.0974509149 3.97E-03 + 4 -135.1191312408 2.86E-03 + 5 -135.1483829273 2.89E-04 + 6 -135.1486866790 5.81E-05 + 7 -135.1487013249 8.52E-06 + 8 -135.1487016664 3.17E-06 + 9 -135.1487017053 8.66E-07 + 10 -135.1487017092 1.08E-07 + 11 -135.1487017093 2.60E-08 + 12 -135.1487017091 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 26.75 s + SCF energy in the final basis set = -135.1487017091 + Total energy in the final basis set = -135.1487017091 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.190 0.227 + 0.257 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.521 0.532 0.534 0.587 + 0.600 0.606 0.614 0.650 0.779 0.789 0.860 0.888 + 0.919 0.933 0.981 1.006 1.017 1.037 1.092 1.098 + 1.105 1.142 1.163 1.203 1.229 1.245 1.278 1.290 + 1.308 1.335 1.338 1.374 1.379 1.411 1.456 1.507 + 1.559 1.566 1.596 1.625 1.688 1.730 1.821 1.850 + 2.207 2.244 2.298 2.371 2.394 2.479 2.497 2.536 + 2.596 2.636 2.671 2.681 2.804 2.829 2.847 2.854 + 2.882 2.939 2.945 2.980 3.009 3.018 3.038 3.042 + 3.093 3.113 3.152 3.196 3.229 3.252 3.302 3.307 + 3.331 3.348 3.362 3.396 3.426 3.437 3.467 3.483 + 3.501 3.544 3.568 3.575 3.638 3.649 3.661 3.703 + 3.733 3.756 3.799 3.849 3.861 3.882 3.899 3.934 + 3.947 3.970 3.996 4.029 4.060 4.079 4.099 4.126 + 4.137 4.158 4.203 4.248 4.288 4.301 4.330 4.345 + 4.415 4.446 4.465 4.635 4.705 4.721 4.795 4.818 + 4.834 4.905 4.929 4.933 4.948 5.044 5.072 5.092 + 5.139 5.218 5.275 5.298 5.341 5.376 5.383 5.413 + 5.510 5.556 5.666 5.741 5.748 5.803 5.817 5.862 + 6.040 6.067 6.127 6.724 11.666 12.717 13.486 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.190 0.227 + 0.257 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.521 0.532 0.534 0.587 + 0.600 0.606 0.614 0.650 0.779 0.789 0.860 0.888 + 0.919 0.933 0.981 1.006 1.017 1.037 1.092 1.098 + 1.105 1.142 1.163 1.203 1.229 1.245 1.278 1.290 + 1.308 1.335 1.338 1.374 1.379 1.411 1.456 1.507 + 1.559 1.566 1.596 1.625 1.688 1.730 1.821 1.850 + 2.207 2.244 2.298 2.371 2.394 2.479 2.497 2.536 + 2.596 2.636 2.671 2.681 2.804 2.829 2.847 2.854 + 2.882 2.939 2.945 2.980 3.009 3.018 3.038 3.042 + 3.093 3.113 3.152 3.196 3.229 3.252 3.302 3.307 + 3.331 3.348 3.362 3.396 3.426 3.437 3.467 3.483 + 3.501 3.544 3.568 3.575 3.638 3.649 3.661 3.703 + 3.733 3.756 3.799 3.849 3.861 3.882 3.899 3.934 + 3.947 3.970 3.996 4.029 4.060 4.079 4.099 4.126 + 4.137 4.158 4.203 4.248 4.288 4.301 4.330 4.345 + 4.415 4.446 4.465 4.635 4.705 4.721 4.795 4.818 + 4.834 4.905 4.929 4.933 4.948 5.044 5.072 5.092 + 5.139 5.218 5.275 5.298 5.341 5.376 5.383 5.413 + 5.510 5.556 5.666 5.741 5.748 5.803 5.817 5.862 + 6.040 6.067 6.127 6.724 11.666 12.717 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327784 0.000000 + 2 C -0.122993 0.000000 + 3 N -0.425206 0.000000 + 4 H 0.097319 0.000000 + 5 H 0.103778 0.000000 + 6 H 0.101424 0.000000 + 7 H 0.113954 0.000000 + 8 H 0.116233 0.000000 + 9 H 0.172174 0.000000 + 10 H 0.171100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0323 Y -0.7027 Z 0.3259 + Tot 1.2906 + Quadrupole Moments (Debye-Ang) + XX -24.3820 XY 2.2041 YY -20.1304 + XZ -0.1378 YZ 0.0128 ZZ -19.1923 + Octopole Moments (Debye-Ang^2) + XXX 3.6962 XXY -3.4887 XYY -1.8404 + YYY -1.1955 XXZ -0.7056 XYZ 0.8630 + YYZ 0.7459 XZZ -2.1469 YZZ -0.0575 + ZZZ 2.2685 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.4357 XXXY 18.3618 XXYY -36.6677 + XYYY 13.3257 YYYY -51.2777 XXXZ 18.0137 + XXYZ 0.6197 XYYZ 5.2593 YYYZ 1.9293 + XXZZ -36.6005 XYZZ 3.2723 YYZZ -19.2724 + XZZZ 12.6685 YZZZ 4.5394 ZZZZ -53.7143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007735 0.0012373 -0.0011971 0.0004273 -0.0004973 0.0004112 + 2 -0.0013038 0.0025590 -0.0024330 0.0010990 -0.0000974 -0.0006106 + 3 -0.0020164 0.0026242 -0.0021623 0.0023718 -0.0008972 -0.0004400 + 7 8 9 10 + 1 -0.0005815 0.0009699 -0.0001658 0.0001693 + 2 0.0005057 0.0003682 -0.0001226 0.0000356 + 3 0.0005882 -0.0000671 0.0001794 -0.0001806 + Max gradient component = 2.624E-03 + RMS gradient = 1.216E-03 + Gradient time: CPU 5.87 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2185176719 -0.3309967615 -0.1352459416 + 2 C -0.1057565971 0.4101978256 -0.3779965970 + 3 N -1.2157166941 0.0507531297 0.5031350342 + 4 H 1.0409037545 -1.2537091380 0.4191768081 + 5 H 1.9055989130 0.2673914825 0.4602036999 + 6 H 1.7267113753 -0.5863914339 -1.0654557154 + 7 H -0.4512941656 0.2357694154 -1.3960232294 + 8 H 0.0539153807 1.4864701024 -0.2994405834 + 9 H -1.4120278562 -0.9398122967 0.4217436830 + 10 H -0.9568549292 0.2087252073 1.4702605820 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148701709 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013014 0.045011 0.071886 0.074750 0.080947 0.081487 + 0.115664 0.140333 0.158443 0.159985 0.160000 0.160332 + 0.195202 0.220448 0.284323 0.348141 0.348184 0.348548 + 0.349195 0.354760 0.369201 0.454432 0.457203 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005197 + Step Taken. Stepsize is 0.040529 + + Maximum Tolerance Cnvgd? + Gradient 0.001465 0.000300 NO + Displacement 0.025688 0.001200 NO + Energy change -0.000157 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037084 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2182176581 -0.3325421673 -0.1383016227 + 2 C -0.1054185839 0.4110240865 -0.3777825372 + 3 N -1.2141578701 0.0522379540 0.5046038309 + 4 H 1.0376720316 -1.2549656196 0.4151631237 + 5 H 1.9037650765 0.2594577617 0.4680165707 + 6 H 1.7290789784 -0.5783216810 -1.0682311315 + 7 H -0.4484660484 0.2299217941 -1.3962875939 + 8 H 0.0484378225 1.4875985497 -0.3031692653 + 9 H -1.4079543809 -0.9388064596 0.4244654048 + 10 H -0.9571778307 0.2127933144 1.4718809611 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7486288701 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536963 + N ( 3) 2.545159 1.461724 + H ( 4) 1.090773 2.170470 2.605287 + H ( 5) 1.089982 2.185216 3.125016 1.745391 + H ( 6) 1.089108 2.195656 3.396183 1.770974 1.758535 + H ( 7) 2.162575 1.089877 2.056999 2.773959 3.001582 2.345758 + H ( 8) 2.169903 1.090069 2.075308 3.002706 2.354845 2.770903 + H ( 9) 2.753369 2.040158 1.012990 2.465995 3.522104 3.492717 + H ( 10) 2.760874 2.045982 1.013628 2.692656 3.032312 3.780742 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738842 + H ( 9) 2.366788 2.921981 + H ( 10) 2.912983 2.405659 1.620636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0682434827 3.47E-02 + 2 -134.9327280816 1.34E-02 + 3 -135.0974755375 3.97E-03 + 4 -135.1191607392 2.86E-03 + 5 -135.1484114618 2.89E-04 + 6 -135.1487154851 5.80E-05 + 7 -135.1487301085 8.52E-06 + 8 -135.1487304500 3.17E-06 + 9 -135.1487304891 8.66E-07 + 10 -135.1487304930 1.08E-07 + 11 -135.1487304930 2.62E-08 + 12 -135.1487304929 5.42E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.94 s + SCF energy in the final basis set = -135.1487304929 + Total energy in the final basis set = -135.1487304929 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.650 0.779 0.788 0.860 0.888 + 0.918 0.932 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.163 1.206 1.229 1.245 1.277 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.299 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.230 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.544 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.758 3.798 3.847 3.862 3.882 3.898 3.933 + 3.947 3.970 3.999 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.345 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.819 + 4.834 4.905 4.930 4.933 4.945 5.045 5.071 5.094 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.412 + 5.509 5.555 5.666 5.739 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.725 11.676 12.722 13.478 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.258 0.297 0.329 0.331 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.614 0.650 0.779 0.788 0.860 0.888 + 0.918 0.932 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.163 1.206 1.229 1.245 1.277 1.289 + 1.308 1.335 1.339 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.299 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.230 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.544 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.758 3.798 3.847 3.862 3.882 3.898 3.933 + 3.947 3.970 3.999 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.345 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.819 + 4.834 4.905 4.930 4.933 4.945 5.045 5.071 5.094 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.412 + 5.509 5.555 5.666 5.739 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.725 11.676 12.722 13.478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327557 0.000000 + 2 C -0.123069 0.000000 + 3 N -0.425320 0.000000 + 4 H 0.097283 0.000000 + 5 H 0.103110 0.000000 + 6 H 0.101869 0.000000 + 7 H 0.113266 0.000000 + 8 H 0.117005 0.000000 + 9 H 0.172095 0.000000 + 10 H 0.171317 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0309 Y -0.6989 Z 0.3298 + Tot 1.2884 + Quadrupole Moments (Debye-Ang) + XX -24.3927 XY 2.1867 YY -20.1382 + XZ -0.1513 YZ 0.0124 ZZ -19.1748 + Octopole Moments (Debye-Ang^2) + XXX 3.6730 XXY -3.4859 XYY -1.8825 + YYY -1.1680 XXZ -0.6983 XYZ 0.8451 + YYZ 0.7619 XZZ -2.1234 YZZ -0.0558 + ZZZ 2.2992 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2554 XXXY 18.3597 XXYY -36.6978 + XYYY 13.3886 YYYY -51.2785 XXXZ 18.0446 + XXYZ 0.6038 XYYZ 5.2883 YYYZ 1.8707 + XXZZ -36.5246 XYZZ 3.3009 YYZZ -19.3007 + XZZZ 12.6896 YZZZ 4.5385 ZZZZ -53.8240 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010472 0.0014028 -0.0010058 0.0004694 -0.0000775 0.0001489 + 2 -0.0030510 0.0034697 -0.0021470 0.0017400 -0.0000497 -0.0000476 + 3 -0.0044780 0.0034755 -0.0020193 0.0031200 -0.0000732 -0.0000637 + 7 8 9 10 + 1 -0.0001370 0.0002178 0.0000015 0.0000271 + 2 0.0000889 0.0000230 -0.0000249 -0.0000013 + 3 0.0001293 -0.0000505 0.0000112 -0.0000512 + Max gradient component = 4.478E-03 + RMS gradient = 1.626E-03 + Gradient time: CPU 5.93 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2182176581 -0.3325421673 -0.1383016227 + 2 C -0.1054185839 0.4110240865 -0.3777825372 + 3 N -1.2141578701 0.0522379540 0.5046038309 + 4 H 1.0376720316 -1.2549656196 0.4151631237 + 5 H 1.9037650765 0.2594577617 0.4680165707 + 6 H 1.7290789784 -0.5783216810 -1.0682311315 + 7 H -0.4484660484 0.2299217941 -1.3962875939 + 8 H 0.0484378225 1.4875985497 -0.3031692653 + 9 H -1.4079543809 -0.9388064596 0.4244654048 + 10 H -0.9571778307 0.2127933144 1.4718809611 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148730493 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014118 0.044882 0.071496 0.074398 0.080632 0.081044 + 0.115611 0.126277 0.156714 0.159985 0.160112 0.160424 + 0.188071 0.220440 0.284297 0.346567 0.348172 0.348597 + 0.349402 0.349786 0.368589 0.454432 0.456727 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.004147 + + Maximum Tolerance Cnvgd? + Gradient 0.000284 0.000300 YES + Displacement 0.002121 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004857 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7486177335 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537013 + N ( 3) 2.545191 1.461658 + H ( 4) 1.090757 2.169912 2.604520 + H ( 5) 1.090163 2.185942 3.125447 1.745240 + H ( 6) 1.088880 2.195108 3.395653 1.771179 1.758808 + H ( 7) 2.161807 1.090002 2.058054 2.773006 3.001520 2.343772 + H ( 8) 2.170706 1.090026 2.074182 3.002644 2.356705 2.771547 + H ( 9) 2.753853 2.040264 1.012963 2.465769 3.522794 3.492610 + H ( 10) 2.761414 2.046296 1.013638 2.692420 3.033151 3.780830 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739006 + H ( 9) 2.367743 2.921228 + H ( 10) 2.914051 2.404882 1.620753 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0682406295 3.47E-02 + 2 -134.9327397639 1.34E-02 + 3 -135.0974786519 3.97E-03 + 4 -135.1191597371 2.86E-03 + 5 -135.1484125619 2.89E-04 + 6 -135.1487165198 5.80E-05 + 7 -135.1487311384 8.52E-06 + 8 -135.1487314799 3.18E-06 + 9 -135.1487315191 8.66E-07 + 10 -135.1487315230 1.08E-07 + 11 -135.1487315230 2.62E-08 + 12 -135.1487315228 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.81 s + SCF energy in the final basis set = -135.1487315228 + Total energy in the final basis set = -135.1487315228 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327499 0.000000 + 2 C -0.123054 0.000000 + 3 N -0.425408 0.000000 + 4 H 0.097245 0.000000 + 5 H 0.103085 0.000000 + 6 H 0.101892 0.000000 + 7 H 0.113208 0.000000 + 8 H 0.117062 0.000000 + 9 H 0.172054 0.000000 + 10 H 0.171415 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0293 Y -0.6987 Z 0.3300 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.3921 XY 2.1854 YY -20.1404 + XZ -0.1535 YZ 0.0139 ZZ -19.1707 + Octopole Moments (Debye-Ang^2) + XXX 3.6565 XXY -3.4847 XYY -1.8909 + YYY -1.1648 XXZ -0.6917 XYZ 0.8444 + YYZ 0.7633 XZZ -2.1247 YZZ -0.0561 + ZZZ 2.2993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2356 XXXY 18.3654 XXYY -36.7009 + XYYY 13.3868 YYYY -51.2734 XXXZ 18.0515 + XXYZ 0.6027 XYYZ 5.2905 YYYZ 1.8700 + XXZZ -36.5237 XYZZ 3.3007 YYZZ -19.3031 + XZZZ 12.6864 YZZZ 4.5381 ZZZZ -53.8261 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009848 0.0013473 -0.0008963 0.0004293 0.0000080 0.0000381 + 2 -0.0031678 0.0033904 -0.0020292 0.0017869 -0.0000384 0.0000133 + 3 -0.0047049 0.0034073 -0.0019075 0.0031549 0.0000286 0.0000064 + 7 8 9 10 + 1 0.0000114 0.0000600 0.0000034 -0.0000165 + 2 0.0000569 0.0000012 -0.0000035 -0.0000097 + 3 -0.0000029 0.0000279 -0.0000072 -0.0000026 + Max gradient component = 4.705E-03 + RMS gradient = 1.633E-03 + Gradient time: CPU 5.92 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148731523 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013807 0.041359 0.067470 0.074838 0.078709 0.080979 + 0.115794 0.129335 0.155785 0.159967 0.160036 0.160894 + 0.188468 0.220453 0.284411 0.346522 0.348163 0.348607 + 0.348910 0.351549 0.369310 0.454648 0.456686 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001923 + + Maximum Tolerance Cnvgd? + Gradient 0.000050 0.000300 YES + Displacement 0.001025 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537013 + N ( 3) 2.545191 1.461658 + H ( 4) 1.090757 2.169912 2.604520 + H ( 5) 1.090163 2.185942 3.125447 1.745240 + H ( 6) 1.088880 2.195108 3.395653 1.771179 1.758808 + H ( 7) 2.161807 1.090002 2.058054 2.773006 3.001520 2.343772 + H ( 8) 2.170706 1.090026 2.074182 3.002644 2.356705 2.771547 + H ( 9) 2.753853 2.040264 1.012963 2.465769 3.522794 3.492610 + H ( 10) 2.761414 2.046296 1.013638 2.692420 3.033151 3.780830 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739006 + H ( 9) 2.367743 2.921228 + H ( 10) 2.914051 2.404882 1.620753 + + Final energy is -135.148731522848 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090002 +H 1 1.090026 2 105.821837 +N 1 1.461658 2 106.613393 3 -114.666134 0 +H 4 1.012963 1 109.739631 2 -64.136355 0 +H 4 1.013638 1 110.204935 2 179.241578 0 +C 1 1.537013 2 109.579994 3 118.892192 0 +H 7 1.088880 1 112.305437 2 -20.496789 0 +H 7 1.090163 1 111.486454 2 -141.388716 0 +H 7 1.090757 1 110.173980 2 100.832762 0 +$end + +PES scan, value: 20.0000 energy: -135.1487315228 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537013 + N ( 3) 2.545191 1.461658 + H ( 4) 1.090757 2.169912 2.604520 + H ( 5) 1.090163 2.185942 3.125447 1.745240 + H ( 6) 1.088880 2.195108 3.395653 1.771179 1.758808 + H ( 7) 2.161807 1.090002 2.058054 2.773006 3.001520 2.343772 + H ( 8) 2.170706 1.090026 2.074182 3.002644 2.356705 2.771547 + H ( 9) 2.753853 2.040264 1.012963 2.465769 3.522794 3.492610 + H ( 10) 2.761414 2.046296 1.013638 2.692420 3.033151 3.780830 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739006 + H ( 9) 2.367743 2.921228 + H ( 10) 2.914051 2.404882 1.620753 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0682406328 3.47E-02 + 2 -134.9327397672 1.34E-02 + 3 -135.0974786552 3.97E-03 + 4 -135.1191597404 2.86E-03 + 5 -135.1484125652 2.89E-04 + 6 -135.1487165232 5.80E-05 + 7 -135.1487311417 8.52E-06 + 8 -135.1487314833 3.18E-06 + 9 -135.1487315224 8.66E-07 + 10 -135.1487315263 1.08E-07 + 11 -135.1487315263 2.62E-08 + 12 -135.1487315262 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.80 s wall 24.28 s + SCF energy in the final basis set = -135.1487315262 + Total energy in the final basis set = -135.1487315262 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.156 0.189 0.227 + 0.258 0.298 0.329 0.330 0.365 0.380 0.416 0.451 + 0.466 0.481 0.508 0.512 0.521 0.531 0.535 0.587 + 0.600 0.606 0.615 0.650 0.780 0.788 0.860 0.888 + 0.917 0.933 0.982 1.006 1.016 1.037 1.093 1.098 + 1.105 1.142 1.162 1.206 1.230 1.245 1.277 1.289 + 1.308 1.335 1.338 1.374 1.379 1.412 1.456 1.506 + 1.559 1.566 1.597 1.625 1.688 1.731 1.822 1.850 + 2.206 2.245 2.298 2.371 2.394 2.476 2.498 2.537 + 2.596 2.638 2.670 2.680 2.803 2.831 2.848 2.853 + 2.881 2.938 2.945 2.979 3.011 3.017 3.040 3.043 + 3.092 3.114 3.151 3.196 3.231 3.251 3.300 3.308 + 3.330 3.348 3.361 3.396 3.426 3.437 3.468 3.483 + 3.502 3.543 3.565 3.575 3.638 3.651 3.661 3.705 + 3.731 3.759 3.798 3.847 3.863 3.882 3.898 3.933 + 3.947 3.970 3.998 4.030 4.059 4.079 4.102 4.127 + 4.138 4.158 4.203 4.247 4.287 4.300 4.330 4.346 + 4.413 4.446 4.466 4.640 4.706 4.722 4.791 4.820 + 4.834 4.905 4.930 4.934 4.945 5.045 5.071 5.095 + 5.138 5.215 5.273 5.299 5.345 5.377 5.383 5.411 + 5.509 5.555 5.666 5.738 5.751 5.805 5.814 5.863 + 6.040 6.067 6.128 6.724 11.675 12.723 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327499 0.000000 + 2 C -0.123054 0.000000 + 3 N -0.425408 0.000000 + 4 H 0.097245 0.000000 + 5 H 0.103085 0.000000 + 6 H 0.101892 0.000000 + 7 H 0.113208 0.000000 + 8 H 0.117062 0.000000 + 9 H 0.172054 0.000000 + 10 H 0.171415 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0293 Y -0.6987 Z 0.3300 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.3921 XY 2.1854 YY -20.1404 + XZ -0.1535 YZ 0.0139 ZZ -19.1707 + Octopole Moments (Debye-Ang^2) + XXX 3.6565 XXY -3.4847 XYY -1.8909 + YYY -1.1648 XXZ -0.6917 XYZ 0.8444 + YYZ 0.7633 XZZ -2.1247 YZZ -0.0561 + ZZZ 2.2993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2356 XXXY 18.3654 XXYY -36.7009 + XYYY 13.3868 YYYY -51.2734 XXXZ 18.0515 + XXYZ 0.6027 XYYZ 5.2905 YYYZ 1.8700 + XXZZ -36.5237 XYZZ 3.3007 YYZZ -19.3031 + XZZZ 12.6864 YZZZ 4.5381 ZZZZ -53.8261 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009848 0.0013473 -0.0008963 0.0004293 0.0000080 0.0000381 + 2 -0.0031678 0.0033904 -0.0020292 0.0017869 -0.0000384 0.0000133 + 3 -0.0047049 0.0034073 -0.0019075 0.0031549 0.0000286 0.0000064 + 7 8 9 10 + 1 0.0000114 0.0000600 0.0000034 -0.0000165 + 2 0.0000569 0.0000012 -0.0000035 -0.0000097 + 3 -0.0000029 0.0000279 -0.0000072 -0.0000026 + Max gradient component = 4.705E-03 + RMS gradient = 1.633E-03 + Gradient time: CPU 6.06 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184552251 -0.3324723911 -0.1384715771 + 2 C -0.1053492516 0.4109354716 -0.3778371763 + 3 N -1.2138754774 0.0522657348 0.5047562148 + 4 H 1.0372488763 -1.2546175232 0.4152093678 + 5 H 1.9045149984 0.2589579008 0.4681481301 + 6 H 1.7284913937 -0.5781885144 -1.0686044292 + 7 H -0.4470738212 0.2295402291 -1.3968685717 + 8 H 0.0470498522 1.4876376255 -0.3027138251 + 9 H -1.4081739767 -0.9386527545 0.4246192786 + 10 H -0.9572909656 0.2129917542 1.4721203285 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148731526 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 20.000 30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053928 0.072010 0.075660 0.081017 + 0.081780 0.115433 0.136643 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220078 0.287852 0.347253 0.347938 + 0.348096 0.348124 0.349423 0.367575 0.453688 0.454800 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01446536 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01556388 + Step Taken. Stepsize is 0.171955 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.274404 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2207367894 -0.3251889691 -0.1196229860 + 2 C -0.1135816134 0.3863439787 -0.3950249088 + 3 N -1.2124016108 0.0655201306 0.5137714185 + 4 H 1.0377945933 -1.2998071771 0.3346949816 + 5 H 1.8979216988 0.2551796712 0.5072978274 + 6 H 1.7369081342 -0.5397233210 -1.0540490447 + 7 H -0.4196072763 0.2131415774 -1.4267447389 + 8 H 0.0136101246 1.4646695495 -0.2990528743 + 9 H -1.4167436250 -0.9255022188 0.4671169878 + 10 H -0.9406403616 0.2537643113 1.4719710780 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7401398369 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537053 + N ( 3) 2.544407 1.461590 + H ( 4) 1.090758 2.168240 2.638100 + H ( 5) 1.090155 2.208514 3.116107 1.785384 + H ( 6) 1.088857 2.171687 3.394526 1.730635 1.759432 + H ( 7) 2.165432 1.089998 2.101409 2.741478 3.018812 2.314361 + H ( 8) 2.166320 1.090034 2.030125 3.015447 2.379852 2.749066 + H ( 9) 2.767841 2.040211 1.012945 2.486443 3.518896 3.522540 + H ( 10) 2.745890 2.046284 1.013625 2.760650 2.998005 3.765590 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739451 + H ( 9) 2.424356 2.888918 + H ( 10) 2.945451 2.348065 1.620826 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0688770707 3.47E-02 + 2 -134.9325539477 1.34E-02 + 3 -135.0972167883 3.97E-03 + 4 -135.1189190184 2.86E-03 + 5 -135.1482398118 2.89E-04 + 6 -135.1485437777 5.81E-05 + 7 -135.1485584425 8.53E-06 + 8 -135.1485587842 3.15E-06 + 9 -135.1485588225 8.72E-07 + 10 -135.1485588264 1.11E-07 + 11 -135.1485588265 2.90E-08 + 12 -135.1485588264 6.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.62 s + SCF energy in the final basis set = -135.1485588264 + Total energy in the final basis set = -135.1485588264 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.189 0.225 + 0.257 0.297 0.321 0.335 0.365 0.379 0.416 0.451 + 0.466 0.482 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.608 0.618 0.648 0.779 0.788 0.854 0.889 + 0.910 0.926 0.980 1.011 1.018 1.036 1.092 1.099 + 1.110 1.144 1.164 1.219 1.224 1.243 1.272 1.278 + 1.316 1.331 1.336 1.374 1.377 1.419 1.461 1.510 + 1.556 1.572 1.591 1.629 1.688 1.727 1.806 1.858 + 2.215 2.238 2.304 2.371 2.398 2.471 2.493 2.534 + 2.596 2.643 2.673 2.676 2.801 2.833 2.842 2.852 + 2.879 2.940 2.950 2.985 2.997 3.018 3.027 3.054 + 3.089 3.118 3.156 3.193 3.232 3.254 3.304 3.316 + 3.327 3.344 3.358 3.395 3.429 3.432 3.468 3.489 + 3.498 3.532 3.571 3.581 3.640 3.647 3.671 3.697 + 3.724 3.770 3.793 3.843 3.857 3.884 3.905 3.918 + 3.937 3.976 3.998 4.033 4.064 4.083 4.108 4.124 + 4.130 4.150 4.208 4.242 4.287 4.302 4.323 4.348 + 4.411 4.443 4.460 4.643 4.695 4.709 4.790 4.839 + 4.851 4.897 4.922 4.931 4.951 5.038 5.081 5.107 + 5.145 5.211 5.282 5.296 5.330 5.369 5.399 5.407 + 5.514 5.554 5.667 5.727 5.745 5.801 5.830 5.867 + 6.037 6.072 6.133 6.726 11.705 12.722 13.460 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.472 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.189 0.225 + 0.257 0.297 0.321 0.335 0.365 0.379 0.416 0.451 + 0.466 0.482 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.608 0.618 0.648 0.779 0.788 0.854 0.889 + 0.910 0.926 0.980 1.011 1.018 1.036 1.092 1.099 + 1.110 1.144 1.164 1.219 1.224 1.243 1.272 1.278 + 1.316 1.331 1.336 1.374 1.377 1.419 1.461 1.510 + 1.556 1.572 1.591 1.629 1.688 1.727 1.806 1.858 + 2.215 2.238 2.304 2.371 2.398 2.471 2.493 2.534 + 2.596 2.643 2.673 2.676 2.801 2.833 2.842 2.852 + 2.879 2.940 2.950 2.985 2.997 3.018 3.027 3.054 + 3.089 3.118 3.156 3.193 3.232 3.254 3.304 3.316 + 3.327 3.344 3.358 3.395 3.429 3.432 3.468 3.489 + 3.498 3.532 3.571 3.581 3.640 3.647 3.671 3.697 + 3.724 3.770 3.793 3.843 3.857 3.884 3.905 3.918 + 3.937 3.976 3.998 4.033 4.064 4.083 4.108 4.124 + 4.130 4.150 4.208 4.242 4.287 4.302 4.323 4.348 + 4.411 4.443 4.460 4.643 4.695 4.709 4.790 4.839 + 4.851 4.897 4.922 4.931 4.951 5.038 5.081 5.107 + 5.145 5.211 5.282 5.296 5.330 5.369 5.399 5.407 + 5.514 5.554 5.667 5.727 5.745 5.801 5.830 5.867 + 6.037 6.072 6.133 6.726 11.705 12.722 13.460 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324963 0.000000 + 2 C -0.126830 0.000000 + 3 N -0.424700 0.000000 + 4 H 0.096582 0.000000 + 5 H 0.106483 0.000000 + 6 H 0.098089 0.000000 + 7 H 0.116459 0.000000 + 8 H 0.115476 0.000000 + 9 H 0.169597 0.000000 + 10 H 0.173807 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0336 Y -0.6963 Z 0.3209 + Tot 1.2870 + Quadrupole Moments (Debye-Ang) + XX -24.4055 XY 2.1646 YY -20.1343 + XZ -0.1490 YZ 0.1136 ZZ -19.1540 + Octopole Moments (Debye-Ang^2) + XXX 3.8014 XXY -3.3923 XYY -1.8225 + YYY -1.3691 XXZ -0.5429 XYZ 0.9433 + YYZ 0.7692 XZZ -2.2197 YZZ 0.1656 + ZZZ 2.0417 + Hexadecapole Moments (Debye-Ang^3) + XXXX -185.9607 XXXY 19.0085 XXYY -36.6549 + XYYY 13.3585 YYYY -50.4209 XXXZ 18.2465 + XXYZ 0.4805 XYYZ 5.1626 YYYZ 1.8138 + XXZZ -36.8665 XYZZ 3.5402 YYZZ -19.3984 + XZZZ 12.6570 YZZZ 4.4151 ZZZZ -54.3713 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013682 -0.0033402 0.0019447 -0.0003194 0.0028062 -0.0026989 + 2 0.0029387 -0.0065714 0.0039681 -0.0013150 0.0020140 -0.0027419 + 3 0.0061561 -0.0072962 0.0031162 -0.0028090 -0.0019879 0.0011192 + 7 8 9 10 + 1 0.0038333 -0.0034257 0.0005219 -0.0006900 + 2 0.0025094 -0.0011113 0.0005615 -0.0002521 + 3 -0.0024792 0.0041978 -0.0007832 0.0007661 + Max gradient component = 7.296E-03 + RMS gradient = 3.093E-03 + Gradient time: CPU 6.01 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2207367894 -0.3251889691 -0.1196229860 + 2 C -0.1135816134 0.3863439787 -0.3950249088 + 3 N -1.2124016108 0.0655201306 0.5137714185 + 4 H 1.0377945933 -1.2998071771 0.3346949816 + 5 H 1.8979216988 0.2551796712 0.5072978274 + 6 H 1.7369081342 -0.5397233210 -1.0540490447 + 7 H -0.4196072763 0.2131415774 -1.4267447389 + 8 H 0.0136101246 1.4646695495 -0.2990528743 + 9 H -1.4167436250 -0.9255022188 0.4671169878 + 10 H -0.9406403616 0.2537643113 1.4719710780 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148558826 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 29.852 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954535 0.045011 0.065121 0.072033 0.076236 0.081020 + 0.081779 0.115436 0.146489 0.160000 0.164724 0.220094 + 0.288249 0.347254 0.348028 0.348114 0.348732 0.351682 + 0.367637 0.453766 0.454945 1.050726 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005873 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077842 + Step Taken. Stepsize is 0.091719 + + Maximum Tolerance Cnvgd? + Gradient 0.008599 0.000300 NO + Displacement 0.066586 0.001200 NO + Energy change 0.000173 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079543 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2194073053 -0.3258871512 -0.1217154286 + 2 C -0.1129767115 0.3873912915 -0.3943599627 + 3 N -1.2122952686 0.0642779379 0.5135571368 + 4 H 1.0374005137 -1.3033426093 0.3267693789 + 5 H 1.8833628168 0.2500571554 0.5199281679 + 6 H 1.7499606134 -0.5258184553 -1.0535509011 + 7 H -0.4364472109 0.2070608987 -1.4184510212 + 8 H 0.0294019048 1.4663295639 -0.3128942343 + 9 H -1.4197723663 -0.9268427562 0.4721720591 + 10 H -0.9340447435 0.2551716574 1.4689025458 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7551239043 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.535691 + N ( 3) 2.543418 1.461922 + H ( 4) 1.090726 2.168404 2.639395 + H ( 5) 1.088235 2.200035 3.101234 1.779329 + H ( 6) 1.090769 2.176929 3.402793 1.737115 1.759436 + H ( 7) 2.169657 1.088997 2.086860 2.738492 3.023356 2.334661 + H ( 8) 2.159792 1.091337 2.047091 3.016010 2.368561 2.734511 + H ( 9) 2.771122 2.045924 1.013449 2.490099 3.506861 3.540601 + H ( 10) 2.739535 2.040437 1.013187 2.760440 2.972939 3.765183 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739261 + H ( 9) 2.413943 2.905806 + H ( 10) 2.930312 2.360070 1.620667 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.87E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0694494831 3.47E-02 + 2 -134.9331132642 1.34E-02 + 3 -135.0977815873 3.97E-03 + 4 -135.1195120870 2.86E-03 + 5 -135.1488393422 2.89E-04 + 6 -135.1491434693 5.81E-05 + 7 -135.1491581542 8.53E-06 + 8 -135.1491584957 3.16E-06 + 9 -135.1491585343 8.70E-07 + 10 -135.1491585382 1.10E-07 + 11 -135.1491585383 2.79E-08 + 12 -135.1491585381 6.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.77 s + SCF energy in the final basis set = -135.1491585381 + Total energy in the final basis set = -135.1491585381 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.188 0.224 + 0.257 0.297 0.322 0.335 0.365 0.377 0.417 0.451 + 0.466 0.483 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.610 0.618 0.649 0.777 0.787 0.851 0.891 + 0.907 0.924 0.982 1.010 1.018 1.036 1.092 1.098 + 1.110 1.145 1.168 1.220 1.225 1.246 1.268 1.278 + 1.313 1.332 1.334 1.375 1.379 1.418 1.461 1.508 + 1.558 1.572 1.592 1.628 1.688 1.730 1.810 1.859 + 2.215 2.240 2.307 2.369 2.396 2.469 2.493 2.535 + 2.597 2.641 2.673 2.679 2.801 2.836 2.842 2.852 + 2.878 2.937 2.950 2.984 3.002 3.017 3.024 3.053 + 3.090 3.120 3.155 3.193 3.231 3.255 3.301 3.317 + 3.327 3.346 3.358 3.395 3.428 3.432 3.466 3.489 + 3.497 3.534 3.570 3.584 3.642 3.647 3.673 3.700 + 3.726 3.769 3.795 3.842 3.857 3.885 3.904 3.925 + 3.936 3.975 4.000 4.035 4.064 4.081 4.107 4.124 + 4.130 4.151 4.207 4.243 4.288 4.300 4.324 4.347 + 4.411 4.444 4.464 4.645 4.697 4.716 4.789 4.833 + 4.851 4.900 4.917 4.934 4.946 5.039 5.084 5.110 + 5.143 5.212 5.281 5.294 5.330 5.369 5.399 5.406 + 5.513 5.552 5.668 5.736 5.747 5.799 5.826 5.866 + 6.038 6.070 6.131 6.726 11.731 12.716 13.454 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.503 + -0.482 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.160 0.188 0.224 + 0.257 0.297 0.322 0.335 0.365 0.377 0.417 0.451 + 0.466 0.483 0.507 0.513 0.523 0.532 0.538 0.586 + 0.600 0.610 0.618 0.649 0.777 0.787 0.851 0.891 + 0.907 0.924 0.982 1.010 1.018 1.036 1.092 1.098 + 1.110 1.145 1.168 1.220 1.225 1.246 1.268 1.278 + 1.313 1.332 1.334 1.375 1.379 1.418 1.461 1.508 + 1.558 1.572 1.592 1.628 1.688 1.730 1.810 1.859 + 2.215 2.240 2.307 2.369 2.396 2.469 2.493 2.535 + 2.597 2.641 2.673 2.679 2.801 2.836 2.842 2.852 + 2.878 2.937 2.950 2.984 3.002 3.017 3.024 3.053 + 3.090 3.120 3.155 3.193 3.231 3.255 3.301 3.317 + 3.327 3.346 3.358 3.395 3.428 3.432 3.466 3.489 + 3.497 3.534 3.570 3.584 3.642 3.647 3.673 3.700 + 3.726 3.769 3.795 3.842 3.857 3.885 3.904 3.925 + 3.936 3.975 4.000 4.035 4.064 4.081 4.107 4.124 + 4.130 4.151 4.207 4.243 4.288 4.300 4.324 4.347 + 4.411 4.444 4.464 4.645 4.697 4.716 4.789 4.833 + 4.851 4.900 4.917 4.934 4.946 5.039 5.084 5.110 + 5.143 5.212 5.281 5.294 5.330 5.369 5.399 5.406 + 5.513 5.552 5.668 5.736 5.747 5.799 5.826 5.866 + 6.038 6.070 6.131 6.726 11.731 12.716 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324900 0.000000 + 2 C -0.126221 0.000000 + 3 N -0.424531 0.000000 + 4 H 0.096633 0.000000 + 5 H 0.106326 0.000000 + 6 H 0.098243 0.000000 + 7 H 0.116159 0.000000 + 8 H 0.115060 0.000000 + 9 H 0.170804 0.000000 + 10 H 0.172427 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0369 Y -0.6967 Z 0.3214 + Tot 1.2899 + Quadrupole Moments (Debye-Ang) + XX -24.3812 XY 2.1974 YY -20.1284 + XZ -0.1312 YZ 0.0870 ZZ -19.1871 + Octopole Moments (Debye-Ang^2) + XXX 3.7515 XXY -3.4514 XYY -1.8166 + YYY -1.3494 XXZ -0.6112 XYZ 0.9544 + YYZ 0.7711 XZZ -2.1630 YZZ 0.1628 + ZZZ 2.0767 + Hexadecapole Moments (Debye-Ang^3) + XXXX -185.7865 XXXY 18.9113 XXYY -36.6237 + XYYY 13.3789 YYYY -50.4067 XXXZ 18.1663 + XXYZ 0.4378 XYYZ 5.1518 YYYZ 1.7773 + XXZZ -36.7809 XYZZ 3.5583 YYZZ -19.3918 + XZZZ 12.7908 YZZZ 4.4510 ZZZZ -54.5587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011725 -0.0020297 0.0006224 -0.0002108 0.0016322 -0.0016735 + 2 0.0035605 -0.0046096 0.0013313 -0.0009597 0.0012992 -0.0028090 + 3 0.0063988 -0.0048648 0.0011792 -0.0020148 -0.0024737 0.0001250 + 7 8 9 10 + 1 0.0020359 -0.0012794 -0.0003437 0.0000741 + 2 0.0023089 -0.0001418 0.0000215 -0.0000014 + 3 -0.0011234 0.0029681 -0.0000222 -0.0001722 + Max gradient component = 6.399E-03 + RMS gradient = 2.274E-03 + Gradient time: CPU 5.92 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2194073053 -0.3258871512 -0.1217154286 + 2 C -0.1129767115 0.3873912915 -0.3943599627 + 3 N -1.2122952686 0.0642779379 0.5135571368 + 4 H 1.0374005137 -1.3033426093 0.3267693789 + 5 H 1.8833628168 0.2500571554 0.5199281679 + 6 H 1.7499606134 -0.5258184553 -1.0535509011 + 7 H -0.4364472109 0.2070608987 -1.4184510212 + 8 H 0.0294019048 1.4663295639 -0.3128942343 + 9 H -1.4197723663 -0.9268427562 0.4721720591 + 10 H -0.9340447435 0.2551716574 1.4689025458 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149158538 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936913 0.019084 0.045017 0.072000 0.075332 0.081027 + 0.081782 0.115432 0.144771 0.159736 0.160000 0.203060 + 0.220169 0.287516 0.347252 0.348019 0.348115 0.348974 + 0.363219 0.370477 0.454147 0.458180 1.076649 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00138172 + Step Taken. Stepsize is 0.258617 + + Maximum Tolerance Cnvgd? + Gradient 0.003881 0.000300 NO + Displacement 0.189936 0.001200 NO + Energy change -0.000600 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206326 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2137779476 -0.3329695784 -0.1343241664 + 2 C -0.1110648288 0.3926384202 -0.3927237103 + 3 N -1.2069763339 0.0678219928 0.5182900425 + 4 H 1.0304631005 -1.3141046743 0.3051546609 + 5 H 1.8418459051 0.2240512928 0.5561043501 + 6 H 1.7826082104 -0.4846295346 -1.0548636706 + 7 H -0.4686809442 0.1853954935 -1.3997207693 + 8 H 0.0537355248 1.4712914235 -0.3513254760 + 9 H -1.4016430217 -0.9258329475 0.4805890586 + 10 H -0.9300687066 0.2647356450 1.4731774210 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8302684156 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532477 + N ( 3) 2.539014 1.461668 + H ( 4) 1.090583 2.168661 2.638424 + H ( 5) 1.086938 2.177741 3.053057 1.757055 + H ( 6) 1.092685 2.189526 3.423103 1.761647 1.760953 + H ( 7) 2.168086 1.088523 2.058560 2.720760 3.027421 2.374060 + H ( 8) 2.155956 1.091955 2.077343 3.023805 2.361435 2.703626 + H ( 9) 2.751369 2.041233 1.013246 2.469144 3.442115 3.562546 + H ( 10) 2.745431 2.041743 1.013540 2.775013 2.919964 3.783009 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739419 + H ( 9) 2.375039 2.925135 + H ( 10) 2.910793 2.398428 1.620206 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.04E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731060786 3.47E-02 + 2 -134.9337845197 1.34E-02 + 3 -135.0984592782 3.98E-03 + 4 -135.1203157381 2.87E-03 + 5 -135.1496926104 2.89E-04 + 6 -135.1499980226 5.82E-05 + 7 -135.1500127403 8.52E-06 + 8 -135.1500130808 3.18E-06 + 9 -135.1500131200 8.66E-07 + 10 -135.1500131239 1.07E-07 + 11 -135.1500131240 2.61E-08 + 12 -135.1500131238 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 26.96 s + SCF energy in the final basis set = -135.1500131238 + Total energy in the final basis set = -135.1500131238 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.162 0.184 0.223 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.508 0.513 0.523 0.532 0.540 0.587 + 0.600 0.610 0.618 0.655 0.771 0.786 0.845 0.892 + 0.903 0.921 0.985 1.008 1.017 1.039 1.095 1.096 + 1.111 1.147 1.176 1.220 1.238 1.247 1.259 1.277 + 1.307 1.331 1.339 1.375 1.388 1.417 1.459 1.499 + 1.562 1.570 1.597 1.626 1.687 1.738 1.825 1.859 + 2.214 2.246 2.312 2.362 2.395 2.460 2.493 2.540 + 2.600 2.643 2.671 2.683 2.799 2.835 2.849 2.854 + 2.875 2.927 2.949 2.978 3.008 3.015 3.027 3.057 + 3.092 3.120 3.152 3.197 3.228 3.259 3.289 3.311 + 3.332 3.347 3.359 3.400 3.424 3.435 3.466 3.489 + 3.498 3.540 3.560 3.591 3.644 3.654 3.673 3.714 + 3.728 3.768 3.799 3.836 3.858 3.886 3.900 3.930 + 3.946 3.971 4.004 4.040 4.064 4.074 4.103 4.121 + 4.137 4.162 4.205 4.244 4.284 4.299 4.327 4.346 + 4.405 4.448 4.474 4.656 4.704 4.730 4.784 4.818 + 4.847 4.903 4.914 4.918 4.950 5.042 5.091 5.124 + 5.136 5.213 5.274 5.298 5.334 5.369 5.383 5.418 + 5.510 5.550 5.668 5.747 5.753 5.802 5.817 5.866 + 6.040 6.069 6.128 6.728 11.815 12.720 13.433 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.140 0.162 0.184 0.223 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.484 0.508 0.513 0.523 0.532 0.540 0.587 + 0.600 0.610 0.618 0.655 0.771 0.786 0.845 0.892 + 0.903 0.921 0.985 1.008 1.017 1.039 1.095 1.096 + 1.111 1.147 1.176 1.220 1.238 1.247 1.259 1.277 + 1.307 1.331 1.339 1.375 1.388 1.417 1.459 1.499 + 1.562 1.570 1.597 1.626 1.687 1.738 1.825 1.859 + 2.214 2.246 2.312 2.362 2.395 2.460 2.493 2.540 + 2.600 2.643 2.671 2.683 2.799 2.835 2.849 2.854 + 2.875 2.927 2.949 2.978 3.008 3.015 3.027 3.057 + 3.092 3.120 3.152 3.197 3.228 3.259 3.289 3.311 + 3.332 3.347 3.359 3.400 3.424 3.435 3.466 3.489 + 3.498 3.540 3.560 3.591 3.644 3.654 3.673 3.714 + 3.728 3.768 3.799 3.836 3.858 3.886 3.900 3.930 + 3.946 3.971 4.004 4.040 4.064 4.074 4.103 4.121 + 4.137 4.162 4.205 4.244 4.284 4.299 4.327 4.346 + 4.405 4.448 4.474 4.656 4.704 4.730 4.784 4.818 + 4.847 4.903 4.914 4.918 4.950 5.042 5.091 5.124 + 5.136 5.213 5.274 5.298 5.334 5.369 5.383 5.418 + 5.510 5.550 5.668 5.747 5.753 5.802 5.817 5.866 + 6.040 6.069 6.128 6.728 11.815 12.720 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323937 0.000000 + 2 C -0.125520 0.000000 + 3 N -0.424220 0.000000 + 4 H 0.096294 0.000000 + 5 H 0.104662 0.000000 + 6 H 0.099324 0.000000 + 7 H 0.114659 0.000000 + 8 H 0.115486 0.000000 + 9 H 0.172485 0.000000 + 10 H 0.170768 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0449 Y -0.6874 Z 0.3321 + Tot 1.2941 + Quadrupole Moments (Debye-Ang) + XX -24.3899 XY 2.1954 YY -20.1261 + XZ -0.1420 YZ 0.0296 ZZ -19.2067 + Octopole Moments (Debye-Ang^2) + XXX 3.7033 XXY -3.4840 XYY -1.8457 + YYY -1.2921 XXZ -0.7789 XYZ 0.8863 + YYZ 0.7994 XZZ -2.0598 YZZ 0.1745 + ZZZ 2.3016 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.8122 XXXY 18.6472 XXYY -36.5978 + XYYY 13.6275 YYYY -50.5336 XXXZ 18.0655 + XXYZ 0.3522 XYYZ 5.2421 YYYZ 1.5614 + XXZZ -36.3598 XYZZ 3.6604 YYZZ -19.4685 + XZZZ 13.0713 YZZZ 4.4925 ZZZZ -55.1698 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001812 0.0006211 -0.0013182 0.0001577 -0.0005778 0.0003531 + 2 0.0010868 0.0005329 -0.0025157 0.0005461 0.0001126 -0.0018217 + 3 0.0015147 0.0014720 -0.0021475 0.0014713 -0.0021187 -0.0012858 + 7 8 9 10 + 1 -0.0005580 0.0013235 -0.0002479 0.0004275 + 2 0.0011883 0.0007151 0.0000083 0.0001473 + 3 0.0009695 0.0003523 0.0001980 -0.0004259 + Max gradient component = 2.516E-03 + RMS gradient = 1.110E-03 + Gradient time: CPU 5.98 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2137779476 -0.3329695784 -0.1343241664 + 2 C -0.1110648288 0.3926384202 -0.3927237103 + 3 N -1.2069763339 0.0678219928 0.5182900425 + 4 H 1.0304631005 -1.3141046743 0.3051546609 + 5 H 1.8418459051 0.2240512928 0.5561043501 + 6 H 1.7826082104 -0.4846295346 -1.0548636706 + 7 H -0.4686809442 0.1853954935 -1.3997207693 + 8 H 0.0537355248 1.4712914235 -0.3513254760 + 9 H -1.4016430217 -0.9258329475 0.4805890586 + 10 H -0.9300687066 0.2647356450 1.4731774210 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150013124 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 29.999 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912968 0.014046 0.045016 0.072037 0.075142 0.081030 + 0.081784 0.115436 0.149881 0.159942 0.160000 0.161368 + 0.208577 0.220244 0.287928 0.347251 0.348044 0.348137 + 0.349009 0.367133 0.376969 0.454170 0.458317 1.116456 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000350 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00025321 + Step Taken. Stepsize is 0.113499 + + Maximum Tolerance Cnvgd? + Gradient 0.003078 0.000300 NO + Displacement 0.079772 0.001200 NO + Energy change -0.000855 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092014 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2116884000 -0.3370427373 -0.1421178643 + 2 C -0.1102720851 0.3954865179 -0.3933427090 + 3 N -1.2031753156 0.0703163407 0.5215874956 + 4 H 1.0248712602 -1.3188388479 0.2941372746 + 5 H 1.8272422881 0.2058904285 0.5735815173 + 6 H 1.7950366749 -0.4630936955 -1.0552465658 + 7 H -0.4728120656 0.1739513395 -1.3969450625 + 8 H 0.0527185304 1.4737576797 -0.3660234875 + 9 H -1.3919876674 -0.9247003646 0.4882494701 + 10 H -0.9293131668 0.2726708719 1.4764776722 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8422111984 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532088 + N ( 3) 2.537324 1.461941 + H ( 4) 1.090478 2.167969 2.635465 + H ( 5) 1.088994 2.173672 3.033894 1.745476 + H ( 6) 1.090866 2.192140 3.429316 1.773779 1.761152 + H ( 7) 2.161770 1.089831 2.055465 2.707626 3.028902 2.380278 + H ( 8) 2.161560 1.090862 2.082011 3.029767 2.374717 2.694827 + H ( 9) 2.742596 2.040317 1.013321 2.456467 3.413057 3.571076 + H ( 10) 2.752361 2.045028 1.013787 2.783823 2.901427 3.791182 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740252 + H ( 9) 2.367673 2.927381 + H ( 10) 2.911133 2.408694 1.619988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.11E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0727936565 3.47E-02 + 2 -134.9337511031 1.34E-02 + 3 -135.0985324183 3.98E-03 + 4 -135.1204285943 2.87E-03 + 5 -135.1498479740 2.90E-04 + 6 -135.1501549984 5.82E-05 + 7 -135.1501697171 8.52E-06 + 8 -135.1501700580 3.18E-06 + 9 -135.1501700973 8.67E-07 + 10 -135.1501701013 1.08E-07 + 11 -135.1501701013 2.65E-08 + 12 -135.1501701012 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.22 s + SCF energy in the final basis set = -135.1501701012 + Total energy in the final basis set = -135.1501701012 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.162 0.182 0.223 + 0.259 0.294 0.318 0.340 0.365 0.376 0.417 0.451 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.610 0.620 0.657 0.769 0.785 0.842 0.890 + 0.900 0.921 0.985 1.008 1.017 1.040 1.094 1.098 + 1.112 1.146 1.178 1.217 1.243 1.246 1.258 1.276 + 1.306 1.331 1.341 1.373 1.392 1.418 1.458 1.497 + 1.563 1.568 1.600 1.625 1.687 1.741 1.832 1.859 + 2.213 2.250 2.313 2.360 2.395 2.454 2.493 2.542 + 2.601 2.646 2.670 2.681 2.797 2.831 2.849 2.859 + 2.874 2.922 2.948 2.975 3.004 3.018 3.033 3.060 + 3.092 3.120 3.150 3.198 3.228 3.259 3.283 3.310 + 3.332 3.346 3.358 3.403 3.422 3.436 3.467 3.490 + 3.498 3.542 3.554 3.591 3.644 3.655 3.672 3.717 + 3.729 3.770 3.800 3.832 3.859 3.885 3.896 3.929 + 3.950 3.970 4.006 4.041 4.065 4.072 4.103 4.120 + 4.145 4.165 4.204 4.243 4.281 4.299 4.328 4.346 + 4.400 4.449 4.474 4.663 4.705 4.733 4.778 4.815 + 4.847 4.897 4.906 4.922 4.952 5.039 5.096 5.127 + 5.134 5.211 5.271 5.301 5.334 5.370 5.380 5.422 + 5.508 5.549 5.667 5.745 5.757 5.807 5.811 5.866 + 6.038 6.068 6.128 6.729 11.848 12.720 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.474 -0.422 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.162 0.182 0.223 + 0.259 0.294 0.318 0.340 0.365 0.376 0.417 0.451 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.610 0.620 0.657 0.769 0.785 0.842 0.890 + 0.900 0.921 0.985 1.008 1.017 1.040 1.094 1.098 + 1.112 1.146 1.178 1.217 1.243 1.246 1.258 1.276 + 1.306 1.331 1.341 1.373 1.392 1.418 1.458 1.497 + 1.563 1.568 1.600 1.625 1.687 1.741 1.832 1.859 + 2.213 2.250 2.313 2.360 2.395 2.454 2.493 2.542 + 2.601 2.646 2.670 2.681 2.797 2.831 2.849 2.859 + 2.874 2.922 2.948 2.975 3.004 3.018 3.033 3.060 + 3.092 3.120 3.150 3.198 3.228 3.259 3.283 3.310 + 3.332 3.346 3.358 3.403 3.422 3.436 3.467 3.490 + 3.498 3.542 3.554 3.591 3.644 3.655 3.672 3.717 + 3.729 3.770 3.800 3.832 3.859 3.885 3.896 3.929 + 3.950 3.970 4.006 4.041 4.065 4.072 4.103 4.120 + 4.145 4.165 4.204 4.243 4.281 4.299 4.328 4.346 + 4.400 4.449 4.474 4.663 4.705 4.733 4.778 4.815 + 4.847 4.897 4.906 4.922 4.952 5.039 5.096 5.127 + 5.134 5.211 5.271 5.301 5.334 5.370 5.380 5.422 + 5.508 5.549 5.667 5.745 5.757 5.807 5.811 5.866 + 6.038 6.068 6.128 6.729 11.848 12.720 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323459 0.000000 + 2 C -0.125512 0.000000 + 3 N -0.424589 0.000000 + 4 H 0.096307 0.000000 + 5 H 0.103308 0.000000 + 6 H 0.100030 0.000000 + 7 H 0.113561 0.000000 + 8 H 0.116822 0.000000 + 9 H 0.172811 0.000000 + 10 H 0.170723 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0445 Y -0.6784 Z 0.3391 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.4048 XY 2.1724 YY -20.1272 + XZ -0.1691 YZ 0.0006 ZZ -19.1930 + Octopole Moments (Debye-Ang^2) + XXX 3.6719 XXY -3.4814 XYY -1.9032 + YYY -1.2457 XXZ -0.8140 XYZ 0.8348 + YYZ 0.8383 XZZ -2.0219 YZZ 0.1874 + ZZZ 2.4261 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.2320 XXXY 18.5928 XXYY -36.6129 + XYYY 13.7617 YYYY -50.5893 XXXZ 18.0387 + XXYZ 0.2827 XYYZ 5.3027 YYYZ 1.4443 + XXZZ -36.1832 XYZZ 3.7328 YYZZ -19.5338 + XZZZ 13.1872 YZZZ 4.5031 ZZZZ -55.5366 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006921 0.0016566 -0.0015270 0.0002555 -0.0005500 0.0004156 + 2 -0.0018050 0.0036219 -0.0030188 0.0014116 -0.0001232 -0.0007507 + 3 -0.0034785 0.0037259 -0.0025476 0.0034734 -0.0008239 -0.0007393 + 7 8 9 10 + 1 -0.0005921 0.0009829 -0.0001642 0.0002149 + 2 0.0003850 0.0003494 -0.0000987 0.0000285 + 3 0.0006362 -0.0003121 0.0002505 -0.0001845 + Max gradient component = 3.726E-03 + RMS gradient = 1.655E-03 + Gradient time: CPU 5.91 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116884000 -0.3370427373 -0.1421178643 + 2 C -0.1102720851 0.3954865179 -0.3933427090 + 3 N -1.2031753156 0.0703163407 0.5215874956 + 4 H 1.0248712602 -1.3188388479 0.2941372746 + 5 H 1.8272422881 0.2058904285 0.5735815173 + 6 H 1.7950366749 -0.4630936955 -1.0552465658 + 7 H -0.4728120656 0.1739513395 -1.3969450625 + 8 H 0.0527185304 1.4737576797 -0.3660234875 + 9 H -1.3919876674 -0.9247003646 0.4882494701 + 10 H -0.9293131668 0.2726708719 1.4764776722 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150170101 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013596 0.045013 0.071958 0.074341 0.081013 0.081804 + 0.115447 0.140865 0.158728 0.159955 0.160000 0.160331 + 0.194033 0.220481 0.287676 0.347227 0.347612 0.348095 + 0.348885 0.352552 0.368919 0.454176 0.457557 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004589 + Step Taken. Stepsize is 0.032469 + + Maximum Tolerance Cnvgd? + Gradient 0.001461 0.000300 NO + Displacement 0.018669 0.001200 NO + Energy change -0.000157 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031309 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2114122356 -0.3386998589 -0.1449760195 + 2 C -0.1101756101 0.3957827632 -0.3935622230 + 3 N -1.2017717211 0.0716296496 0.5226832766 + 4 H 1.0227157356 -1.3202156385 0.2909139128 + 5 H 1.8256198207 0.1984824118 0.5784670360 + 6 H 1.7973527905 -0.4557014205 -1.0557430718 + 7 H -0.4699473371 0.1695085980 -1.3979768268 + 8 H 0.0473160393 1.4741736767 -0.3678444998 + 9 H -1.3888854599 -0.9236227381 0.4908955841 + 10 H -0.9296396404 0.2770600896 1.4775005719 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8478948039 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532271 + N ( 3) 2.537242 1.461562 + H ( 4) 1.090403 2.167164 2.634254 + H ( 5) 1.090498 2.175103 3.030561 1.741777 + H ( 6) 1.089271 2.191386 3.429906 1.777901 1.760511 + H ( 7) 2.157604 1.090635 2.057689 2.701791 3.029323 2.376691 + H ( 8) 2.165941 1.090134 2.078555 3.032157 2.384378 2.694485 + H ( 9) 2.740076 2.039165 1.013188 2.452162 3.405853 3.572556 + H ( 10) 2.756029 2.046092 1.013871 2.787646 2.899291 3.793514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740944 + H ( 9) 2.367957 2.923959 + H ( 10) 2.913976 2.406828 1.620474 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000038 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731229195 3.47E-02 + 2 -134.9337789051 1.34E-02 + 3 -135.0985588711 3.98E-03 + 4 -135.1204555763 2.87E-03 + 5 -135.1498739126 2.90E-04 + 6 -135.1501808822 5.82E-05 + 7 -135.1501955780 8.51E-06 + 8 -135.1501959186 3.18E-06 + 9 -135.1501959579 8.66E-07 + 10 -135.1501959618 1.08E-07 + 11 -135.1501959619 2.69E-08 + 12 -135.1501959618 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.81 s + SCF energy in the final basis set = -135.1501959618 + Total energy in the final basis set = -135.1501959618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.769 0.785 0.842 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.306 1.331 1.341 1.372 1.393 1.418 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.360 2.395 2.452 2.494 2.542 + 2.601 2.647 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.199 3.229 3.258 3.282 3.310 + 3.332 3.345 3.357 3.403 3.422 3.437 3.467 3.491 + 3.498 3.543 3.552 3.590 3.644 3.655 3.673 3.715 + 3.730 3.772 3.800 3.830 3.859 3.885 3.895 3.929 + 3.949 3.969 4.008 4.041 4.064 4.071 4.105 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.346 + 4.399 4.450 4.474 4.666 4.706 4.734 4.775 4.816 + 4.847 4.895 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.209 5.270 5.302 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.744 5.760 5.807 5.811 5.867 + 6.038 6.068 6.129 6.728 11.856 12.725 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.621 0.658 0.769 0.785 0.842 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.306 1.331 1.341 1.372 1.393 1.418 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.360 2.395 2.452 2.494 2.542 + 2.601 2.647 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.199 3.229 3.258 3.282 3.310 + 3.332 3.345 3.357 3.403 3.422 3.437 3.467 3.491 + 3.498 3.543 3.552 3.590 3.644 3.655 3.673 3.715 + 3.730 3.772 3.800 3.830 3.859 3.885 3.895 3.929 + 3.949 3.969 4.008 4.041 4.064 4.071 4.105 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.346 + 4.399 4.450 4.474 4.666 4.706 4.734 4.775 4.816 + 4.847 4.895 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.209 5.270 5.302 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.744 5.760 5.807 5.811 5.867 + 6.038 6.068 6.129 6.728 11.856 12.725 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323186 0.000000 + 2 C -0.125677 0.000000 + 3 N -0.424770 0.000000 + 4 H 0.096328 0.000000 + 5 H 0.102616 0.000000 + 6 H 0.100375 0.000000 + 7 H 0.113078 0.000000 + 8 H 0.117492 0.000000 + 9 H 0.172716 0.000000 + 10 H 0.171028 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0422 Y -0.6742 Z 0.3426 + Tot 1.2877 + Quadrupole Moments (Debye-Ang) + XX -24.4102 XY 2.1569 YY -20.1306 + XZ -0.1841 YZ -0.0028 ZZ -19.1816 + Octopole Moments (Debye-Ang^2) + XXX 3.6603 XXY -3.4698 XYY -1.9376 + YYY -1.2173 XXZ -0.8088 XYZ 0.8086 + YYZ 0.8614 XZZ -2.0126 YZZ 0.1979 + ZZZ 2.4632 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0374 XXXY 18.6203 XXYY -36.6338 + XYYY 13.8187 YYYY -50.5952 XXXZ 18.0314 + XXYZ 0.2519 XYYZ 5.3288 YYYZ 1.3945 + XXZZ -36.1346 XYZZ 3.7615 YYZZ -19.5567 + XZZZ 13.2066 YZZZ 4.4939 ZZZZ -55.6381 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007774 0.0017285 -0.0012859 0.0002268 -0.0001186 0.0000826 + 2 -0.0032614 0.0043182 -0.0026444 0.0017682 -0.0001036 -0.0001763 + 3 -0.0059792 0.0042602 -0.0023409 0.0042024 -0.0000845 -0.0000744 + 7 8 9 10 + 1 -0.0001682 0.0002391 -0.0000150 0.0000880 + 2 0.0000294 0.0000280 0.0000137 0.0000283 + 3 0.0001271 -0.0001574 0.0000749 -0.0000283 + Max gradient component = 5.979E-03 + RMS gradient = 2.016E-03 + Gradient time: CPU 6.02 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2114122356 -0.3386998589 -0.1449760195 + 2 C -0.1101756101 0.3957827632 -0.3935622230 + 3 N -1.2017717211 0.0716296496 0.5226832766 + 4 H 1.0227157356 -1.3202156385 0.2909139128 + 5 H 1.8256198207 0.1984824118 0.5784670360 + 6 H 1.7973527905 -0.4557014205 -1.0557430718 + 7 H -0.4699473371 0.1695085980 -1.3979768268 + 8 H 0.0473160393 1.4741736767 -0.3678444998 + 9 H -1.3888854599 -0.9236227381 0.4908955841 + 10 H -0.9296396404 0.2770600896 1.4775005719 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150195962 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014941 0.045015 0.070254 0.073893 0.080977 0.081794 + 0.115269 0.124513 0.156897 0.159964 0.160087 0.160504 + 0.186628 0.220455 0.287639 0.342915 0.347258 0.348100 + 0.348723 0.349726 0.368193 0.454211 0.456837 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.004975 + + Maximum Tolerance Cnvgd? + Gradient 0.000306 0.000300 NO + Displacement 0.002440 0.001200 NO + Energy change -0.000026 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005764 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8471611564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532327 + N ( 3) 2.537354 1.461453 + H ( 4) 1.090399 2.166805 2.633911 + H ( 5) 1.090739 2.175932 3.031465 1.741894 + H ( 6) 1.089042 2.190751 3.429426 1.778216 1.760398 + H ( 7) 2.156810 1.090740 2.058879 2.701089 3.029198 2.374502 + H ( 8) 2.166646 1.090069 2.077136 3.032141 2.385860 2.695038 + H ( 9) 2.740775 2.039318 1.013136 2.452491 3.407154 3.572773 + H ( 10) 2.756996 2.046451 1.013864 2.788275 2.901081 3.793976 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741132 + H ( 9) 2.369284 2.923042 + H ( 10) 2.915178 2.405516 1.620715 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000038 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731382369 3.47E-02 + 2 -134.9338021618 1.34E-02 + 3 -135.0985665431 3.98E-03 + 4 -135.1204570979 2.87E-03 + 5 -135.1498753183 2.90E-04 + 6 -135.1501820706 5.82E-05 + 7 -135.1501967607 8.51E-06 + 8 -135.1501971014 3.18E-06 + 9 -135.1501971406 8.66E-07 + 10 -135.1501971445 1.08E-07 + 11 -135.1501971446 2.69E-08 + 12 -135.1501971445 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.89 s + SCF energy in the final basis set = -135.1501971445 + Total energy in the final basis set = -135.1501971445 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323061 0.000000 + 2 C -0.125666 0.000000 + 3 N -0.424927 0.000000 + 4 H 0.096313 0.000000 + 5 H 0.102532 0.000000 + 6 H 0.100369 0.000000 + 7 H 0.113040 0.000000 + 8 H 0.117543 0.000000 + 9 H 0.172688 0.000000 + 10 H 0.171170 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0400 Y -0.6734 Z 0.3433 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.4082 XY 2.1556 YY -20.1321 + XZ -0.1882 YZ -0.0007 ZZ -19.1778 + Octopole Moments (Debye-Ang^2) + XXX 3.6447 XXY -3.4654 XYY -1.9460 + YYY -1.2100 XXZ -0.7988 XYZ 0.8055 + YYZ 0.8654 XZZ -2.0174 YZZ 0.2013 + ZZZ 2.4629 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0346 XXXY 18.6342 XXYY -36.6384 + XYYY 13.8202 YYYY -50.5890 XXXZ 18.0328 + XXYZ 0.2489 XYYZ 5.3320 YYYZ 1.3912 + XXZZ -36.1343 XYZZ 3.7608 YYZZ -19.5579 + XZZZ 13.2012 YZZZ 4.4920 ZZZZ -55.6334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007732 0.0016485 -0.0011420 0.0001794 0.0000133 -0.0000135 + 2 -0.0034156 0.0042090 -0.0025106 0.0017915 -0.0000633 -0.0000904 + 3 -0.0061954 0.0041299 -0.0022037 0.0042382 0.0000055 0.0000183 + 7 8 9 10 + 1 -0.0000015 0.0000701 -0.0000188 0.0000377 + 2 0.0000016 -0.0000047 0.0000493 0.0000332 + 3 -0.0000060 -0.0000445 0.0000415 0.0000162 + Max gradient component = 6.195E-03 + RMS gradient = 2.015E-03 + Gradient time: CPU 5.92 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150197144 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014529 0.044982 0.062158 0.074612 0.080947 0.081818 + 0.115435 0.127066 0.155826 0.159991 0.160090 0.160529 + 0.187838 0.220296 0.287617 0.345485 0.347420 0.348104 + 0.348784 0.350455 0.368905 0.454121 0.456725 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001401 + + Maximum Tolerance Cnvgd? + Gradient 0.000050 0.000300 YES + Displacement 0.000768 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532327 + N ( 3) 2.537354 1.461453 + H ( 4) 1.090399 2.166805 2.633911 + H ( 5) 1.090739 2.175932 3.031465 1.741894 + H ( 6) 1.089042 2.190751 3.429426 1.778216 1.760398 + H ( 7) 2.156810 1.090740 2.058879 2.701089 3.029198 2.374502 + H ( 8) 2.166646 1.090069 2.077136 3.032141 2.385860 2.695038 + H ( 9) 2.740775 2.039318 1.013136 2.452491 3.407154 3.572773 + H ( 10) 2.756996 2.046451 1.013864 2.788275 2.901081 3.793976 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741132 + H ( 9) 2.369284 2.923042 + H ( 10) 2.915178 2.405516 1.620715 + + Final energy is -135.150197144487 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090069 +H 1 1.090740 2 105.952924 +N 1 1.461453 2 108.110074 3 114.016676 0 +H 4 1.013136 1 109.664821 2 -177.955943 0 +H 4 1.013864 1 110.219187 2 65.498726 0 +C 1 1.532327 2 110.283133 3 -118.372178 0 +H 7 1.089042 1 112.279663 2 84.583300 0 +H 7 1.090399 1 110.276107 2 -153.197386 0 +H 7 1.090739 1 110.981877 2 -36.047177 0 +$end + +PES scan, value: 30.0000 energy: -135.1501971445 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532327 + N ( 3) 2.537354 1.461453 + H ( 4) 1.090399 2.166805 2.633911 + H ( 5) 1.090739 2.175932 3.031465 1.741894 + H ( 6) 1.089042 2.190751 3.429426 1.778216 1.760398 + H ( 7) 2.156810 1.090740 2.058879 2.701089 3.029198 2.374502 + H ( 8) 2.166646 1.090069 2.077136 3.032141 2.385860 2.695038 + H ( 9) 2.740775 2.039318 1.013136 2.452491 3.407154 3.572773 + H ( 10) 2.756996 2.046451 1.013864 2.788275 2.901081 3.793976 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741132 + H ( 9) 2.369284 2.923042 + H ( 10) 2.915178 2.405516 1.620715 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000038 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0731382407 3.47E-02 + 2 -134.9338021656 1.34E-02 + 3 -135.0985665468 3.98E-03 + 4 -135.1204571016 2.87E-03 + 5 -135.1498753221 2.90E-04 + 6 -135.1501820743 5.82E-05 + 7 -135.1501967645 8.51E-06 + 8 -135.1501971051 3.18E-06 + 9 -135.1501971444 8.66E-07 + 10 -135.1501971483 1.08E-07 + 11 -135.1501971483 2.69E-08 + 12 -135.1501971482 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 24.68 s + SCF energy in the final basis set = -135.1501971482 + Total energy in the final basis set = -135.1501971482 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.117 0.141 0.162 0.182 0.222 + 0.259 0.294 0.318 0.340 0.365 0.377 0.416 0.450 + 0.467 0.485 0.507 0.513 0.522 0.533 0.540 0.586 + 0.600 0.609 0.622 0.658 0.770 0.785 0.843 0.889 + 0.899 0.921 0.984 1.008 1.017 1.041 1.094 1.099 + 1.113 1.145 1.178 1.216 1.244 1.246 1.258 1.275 + 1.307 1.331 1.341 1.372 1.393 1.419 1.457 1.497 + 1.562 1.568 1.600 1.625 1.687 1.742 1.834 1.859 + 2.212 2.251 2.313 2.361 2.395 2.451 2.494 2.542 + 2.601 2.648 2.670 2.680 2.797 2.830 2.848 2.860 + 2.875 2.921 2.948 2.975 3.003 3.020 3.035 3.061 + 3.092 3.120 3.150 3.198 3.229 3.258 3.282 3.311 + 3.332 3.345 3.356 3.403 3.422 3.437 3.467 3.491 + 3.499 3.543 3.552 3.590 3.645 3.655 3.673 3.715 + 3.730 3.772 3.800 3.831 3.860 3.885 3.895 3.930 + 3.949 3.969 4.008 4.041 4.064 4.071 4.106 4.121 + 4.148 4.165 4.203 4.242 4.279 4.300 4.327 4.347 + 4.399 4.450 4.473 4.666 4.706 4.734 4.775 4.816 + 4.847 4.896 4.905 4.922 4.952 5.039 5.097 5.126 + 5.133 5.208 5.270 5.303 5.335 5.370 5.380 5.422 + 5.508 5.548 5.667 5.743 5.760 5.807 5.811 5.867 + 6.038 6.069 6.129 6.728 11.854 12.727 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323061 0.000000 + 2 C -0.125666 0.000000 + 3 N -0.424927 0.000000 + 4 H 0.096313 0.000000 + 5 H 0.102532 0.000000 + 6 H 0.100369 0.000000 + 7 H 0.113040 0.000000 + 8 H 0.117543 0.000000 + 9 H 0.172688 0.000000 + 10 H 0.171170 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0400 Y -0.6734 Z 0.3433 + Tot 1.2857 + Quadrupole Moments (Debye-Ang) + XX -24.4082 XY 2.1556 YY -20.1321 + XZ -0.1882 YZ -0.0007 ZZ -19.1778 + Octopole Moments (Debye-Ang^2) + XXX 3.6447 XXY -3.4654 XYY -1.9460 + YYY -1.2100 XXZ -0.7988 XYZ 0.8055 + YYZ 0.8654 XZZ -2.0174 YZZ 0.2013 + ZZZ 2.4629 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0346 XXXY 18.6342 XXYY -36.6384 + XYYY 13.8202 YYYY -50.5890 XXXZ 18.0328 + XXYZ 0.2489 XYYZ 5.3320 YYYZ 1.3912 + XXZZ -36.1343 XYZZ 3.7608 YYZZ -19.5579 + XZZZ 13.2012 YZZZ 4.4920 ZZZZ -55.6334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007732 0.0016485 -0.0011420 0.0001794 0.0000133 -0.0000135 + 2 -0.0034156 0.0042090 -0.0025106 0.0017915 -0.0000633 -0.0000904 + 3 -0.0061954 0.0041299 -0.0022037 0.0042382 0.0000055 0.0000183 + 7 8 9 10 + 1 -0.0000015 0.0000701 -0.0000188 0.0000377 + 2 0.0000016 -0.0000047 0.0000493 0.0000332 + 3 -0.0000060 -0.0000445 0.0000415 0.0000162 + Max gradient component = 6.195E-03 + RMS gradient = 2.015E-03 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116444839 -0.3387920411 -0.1451028007 + 2 C -0.1101294307 0.3955109620 -0.3935760209 + 3 N -1.2015850879 0.0716342749 0.5227602227 + 4 H 1.0225528929 -1.3201239891 0.2910184010 + 5 H 1.8267332334 0.1981102138 0.5781633858 + 6 H 1.7967804816 -0.4554092519 -1.0561614516 + 7 H -0.4683496904 0.1692061240 -1.3986523852 + 8 H 0.0459369118 1.4740202527 -0.3669007175 + 9 H -1.3893568350 -0.9234472339 0.4911516624 + 10 H -0.9302301065 0.2776882214 1.4776574446 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150197148 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 30.000 40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053984 0.072076 0.075699 0.081129 + 0.082194 0.115066 0.136420 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220088 0.292096 0.347272 0.347273 + 0.347666 0.348047 0.349236 0.367831 0.453316 0.454514 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01417140 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01587153 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.276828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2127181908 -0.3345559126 -0.1250640174 + 2 C -0.1185996786 0.3691140240 -0.4089399294 + 3 N -1.2011149830 0.0861911086 0.5311217053 + 4 H 1.0331003151 -1.3578142415 0.2060463396 + 5 H 1.8185831504 0.1892259508 0.6153848385 + 6 H 1.8007152959 -0.4168213958 -1.0380419342 + 7 H -0.4408101738 0.1511433977 -1.4279396302 + 8 H 0.0146206666 1.4499496156 -0.3608503841 + 9 H -1.4001149665 -0.9071802323 0.5331617915 + 10 H -0.9151009637 0.3191452182 1.4754789609 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8322709617 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532366 + N ( 3) 2.536572 1.461369 + H ( 4) 1.090392 2.164925 2.680027 + H ( 5) 1.090727 2.198699 3.022630 1.782659 + H ( 6) 1.089053 2.167310 3.424366 1.738521 1.761089 + H ( 7) 2.160450 1.090730 2.102428 2.668197 3.046553 2.345003 + H ( 8) 2.162289 1.090076 2.033092 3.040100 2.407642 2.670872 + H ( 9) 2.754643 2.039305 1.013110 2.496119 3.401306 3.599229 + H ( 10) 2.741656 2.046447 1.013845 2.866904 2.868740 3.772942 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741549 + H ( 9) 2.426156 2.890812 + H ( 10) 2.946696 2.348448 1.620825 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737114086 3.47E-02 + 2 -134.9339028902 1.34E-02 + 3 -135.0985458542 3.98E-03 + 4 -135.1204293119 2.87E-03 + 5 -135.1499136376 2.89E-04 + 6 -135.1502187580 5.83E-05 + 7 -135.1502334969 8.48E-06 + 8 -135.1502338355 3.12E-06 + 9 -135.1502338732 8.74E-07 + 10 -135.1502338771 1.09E-07 + 11 -135.1502338772 2.78E-08 + 12 -135.1502338771 6.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.19 s + SCF energy in the final basis set = -135.1502338771 + Total energy in the final basis set = -135.1502338771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.472 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.142 0.165 0.181 0.220 + 0.258 0.293 0.315 0.341 0.365 0.375 0.418 0.450 + 0.467 0.485 0.505 0.514 0.525 0.533 0.543 0.586 + 0.598 0.611 0.627 0.658 0.770 0.786 0.836 0.881 + 0.892 0.924 0.980 1.013 1.019 1.041 1.095 1.098 + 1.119 1.149 1.180 1.209 1.235 1.241 1.254 1.285 + 1.317 1.328 1.337 1.369 1.394 1.424 1.459 1.501 + 1.560 1.574 1.594 1.626 1.687 1.739 1.818 1.868 + 2.222 2.244 2.320 2.360 2.398 2.447 2.487 2.540 + 2.599 2.654 2.672 2.676 2.795 2.827 2.844 2.858 + 2.876 2.930 2.952 2.973 3.005 3.012 3.021 3.068 + 3.090 3.124 3.155 3.196 3.228 3.263 3.282 3.317 + 3.326 3.345 3.347 3.397 3.425 3.435 3.472 3.491 + 3.500 3.528 3.561 3.601 3.641 3.654 3.687 3.713 + 3.720 3.785 3.795 3.828 3.854 3.886 3.903 3.915 + 3.933 3.973 4.007 4.040 4.064 4.076 4.107 4.115 + 4.146 4.161 4.202 4.243 4.274 4.306 4.319 4.353 + 4.390 4.451 4.461 4.664 4.702 4.725 4.777 4.833 + 4.857 4.891 4.905 4.917 4.954 5.039 5.099 5.125 + 5.150 5.202 5.269 5.302 5.338 5.361 5.384 5.416 + 5.512 5.550 5.666 5.728 5.760 5.799 5.826 5.871 + 6.035 6.071 6.137 6.726 11.877 12.733 13.398 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.481 -0.472 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.142 0.165 0.181 0.220 + 0.258 0.293 0.315 0.341 0.365 0.375 0.418 0.450 + 0.467 0.485 0.505 0.514 0.525 0.533 0.543 0.586 + 0.598 0.611 0.627 0.658 0.770 0.786 0.836 0.881 + 0.892 0.924 0.980 1.013 1.019 1.041 1.095 1.098 + 1.119 1.149 1.180 1.209 1.235 1.241 1.254 1.285 + 1.317 1.328 1.337 1.369 1.394 1.424 1.459 1.501 + 1.560 1.574 1.594 1.626 1.687 1.739 1.818 1.868 + 2.222 2.244 2.320 2.360 2.398 2.447 2.487 2.540 + 2.599 2.654 2.672 2.676 2.795 2.827 2.844 2.858 + 2.876 2.930 2.952 2.973 3.005 3.012 3.021 3.068 + 3.090 3.124 3.155 3.196 3.228 3.263 3.282 3.317 + 3.326 3.345 3.347 3.397 3.425 3.435 3.472 3.491 + 3.500 3.528 3.561 3.601 3.641 3.654 3.687 3.713 + 3.720 3.785 3.795 3.828 3.854 3.886 3.903 3.915 + 3.933 3.973 4.007 4.040 4.064 4.076 4.107 4.115 + 4.146 4.161 4.202 4.243 4.274 4.306 4.319 4.353 + 4.390 4.451 4.461 4.664 4.702 4.725 4.777 4.833 + 4.857 4.891 4.905 4.917 4.954 5.039 5.099 5.125 + 5.150 5.202 5.269 5.302 5.338 5.361 5.384 5.416 + 5.512 5.550 5.666 5.728 5.760 5.799 5.826 5.871 + 6.035 6.071 6.137 6.726 11.877 12.733 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320018 0.000000 + 2 C -0.130132 0.000000 + 3 N -0.422970 0.000000 + 4 H 0.096452 0.000000 + 5 H 0.105650 0.000000 + 6 H 0.095931 0.000000 + 7 H 0.116194 0.000000 + 8 H 0.116175 0.000000 + 9 H 0.169969 0.000000 + 10 H 0.172748 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0439 Y -0.6704 Z 0.3324 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.4283 XY 2.1329 YY -20.1448 + XZ -0.1703 YZ 0.1263 ZZ -19.1356 + Octopole Moments (Debye-Ang^2) + XXX 3.7745 XXY -3.3923 XYY -1.8612 + YYY -1.3319 XXZ -0.6328 XYZ 0.9218 + YYZ 0.8201 XZZ -2.0880 YZZ 0.4010 + ZZZ 2.1909 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.9527 XXXY 19.3490 XXYY -36.6141 + XYYY 13.8730 YYYY -49.8164 XXXZ 18.2376 + XXYZ 0.0924 XYYZ 5.1530 YYYZ 1.3519 + XXZZ -36.4431 XYZZ 4.0087 YYZZ -19.6322 + XZZZ 13.2006 YZZZ 4.2699 ZZZZ -56.1345 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008226 -0.0030630 0.0018600 -0.0002081 0.0027862 -0.0024281 + 2 0.0015366 -0.0060255 0.0039777 -0.0004569 0.0021366 -0.0028333 + 3 0.0057791 -0.0065114 0.0026305 -0.0025636 -0.0012908 0.0003517 + 7 8 9 10 + 1 0.0036775 -0.0033427 0.0005517 -0.0006561 + 2 0.0022918 -0.0009065 0.0005084 -0.0002288 + 3 -0.0026667 0.0041575 -0.0007430 0.0008567 + Max gradient component = 6.511E-03 + RMS gradient = 2.847E-03 + Gradient time: CPU 6.01 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2127181908 -0.3345559126 -0.1250640174 + 2 C -0.1185996786 0.3691140240 -0.4089399294 + 3 N -1.2011149830 0.0861911086 0.5311217053 + 4 H 1.0331003151 -1.3578142415 0.2060463396 + 5 H 1.8185831504 0.1892259508 0.6153848385 + 6 H 1.8007152959 -0.4168213958 -1.0380419342 + 7 H -0.4408101738 0.1511433977 -1.4279396302 + 8 H 0.0146206666 1.4499496156 -0.3608503841 + 9 H -1.4001149665 -0.9071802323 0.5331617915 + 10 H -0.9151009637 0.3191452182 1.4754789609 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150233877 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 39.852 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952235 0.045006 0.063869 0.072083 0.076050 0.081132 + 0.082196 0.115072 0.145808 0.160000 0.164556 0.220090 + 0.292501 0.347273 0.347629 0.347778 0.348572 0.350837 + 0.367891 0.453406 0.454635 1.053146 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006718 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075695 + Step Taken. Stepsize is 0.090609 + + Maximum Tolerance Cnvgd? + Gradient 0.009330 0.000300 NO + Displacement 0.065693 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2116192774 -0.3347783584 -0.1273146980 + 2 C -0.1179962590 0.3701646295 -0.4082228242 + 3 N -1.2010802999 0.0846755627 0.5309414951 + 4 H 1.0347274116 -1.3608354103 0.1979720879 + 5 H 1.8034913547 0.1833466291 0.6253447212 + 6 H 1.8126724042 -0.4024686672 -1.0349003828 + 7 H -0.4578004904 0.1456127016 -1.4188351029 + 8 H 0.0306603157 1.4508983326 -0.3748331163 + 9 H -1.4037895237 -0.9084086758 0.5380915261 + 10 H -0.9085073374 0.3201907889 1.4721140344 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8473436769 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.530925 + N ( 3) 2.535816 1.461713 + H ( 4) 1.090823 2.166242 2.683134 + H ( 5) 1.088698 2.189812 3.007673 1.777117 + H ( 6) 1.090669 2.171904 3.431017 1.744603 1.760590 + H ( 7) 2.164662 1.089600 2.087536 2.666663 3.048530 2.367033 + H ( 8) 2.155127 1.091421 2.050409 3.040083 2.397910 2.654473 + H ( 9) 2.759018 2.045367 1.013587 2.503345 3.389129 3.616062 + H ( 10) 2.735342 2.040361 1.013347 2.868004 2.844412 3.769904 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741351 + H ( 9) 2.415661 2.908162 + H ( 10) 2.931075 2.360455 1.620851 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0744132355 3.47E-02 + 2 -134.9344328467 1.34E-02 + 3 -135.0990784348 3.98E-03 + 4 -135.1209834032 2.87E-03 + 5 -135.1504798465 2.89E-04 + 6 -135.1507846579 5.83E-05 + 7 -135.1507994178 8.48E-06 + 8 -135.1507997565 3.12E-06 + 9 -135.1507997942 8.73E-07 + 10 -135.1507997981 1.08E-07 + 11 -135.1507997982 2.70E-08 + 12 -135.1507997981 5.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.50 s + SCF energy in the final basis set = -135.1507997981 + Total energy in the final basis set = -135.1507997981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.504 + -0.481 -0.473 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.143 0.165 0.180 0.220 + 0.259 0.293 0.314 0.343 0.365 0.373 0.419 0.450 + 0.467 0.485 0.506 0.513 0.525 0.533 0.544 0.586 + 0.598 0.613 0.627 0.660 0.768 0.786 0.833 0.880 + 0.889 0.926 0.981 1.012 1.019 1.042 1.095 1.098 + 1.119 1.151 1.184 1.209 1.235 1.241 1.253 1.287 + 1.315 1.328 1.337 1.369 1.398 1.423 1.459 1.499 + 1.562 1.574 1.595 1.626 1.687 1.742 1.824 1.869 + 2.224 2.245 2.322 2.355 2.398 2.446 2.488 2.541 + 2.600 2.652 2.675 2.676 2.795 2.826 2.845 2.858 + 2.876 2.926 2.951 2.973 3.005 3.010 3.026 3.067 + 3.091 3.126 3.153 3.197 3.227 3.264 3.279 3.321 + 3.323 3.342 3.349 3.398 3.425 3.436 3.470 3.491 + 3.500 3.530 3.558 3.605 3.641 3.656 3.685 3.718 + 3.723 3.784 3.798 3.826 3.854 3.889 3.901 3.918 + 3.934 3.972 4.007 4.039 4.066 4.075 4.106 4.112 + 4.151 4.163 4.201 4.245 4.275 4.306 4.319 4.353 + 4.391 4.452 4.466 4.667 4.701 4.732 4.775 4.825 + 4.857 4.888 4.908 4.913 4.954 5.037 5.102 5.124 + 5.153 5.204 5.268 5.300 5.337 5.361 5.380 5.421 + 5.512 5.550 5.667 5.739 5.761 5.797 5.823 5.871 + 6.036 6.070 6.134 6.726 11.909 12.731 13.402 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.569 -0.504 + -0.481 -0.473 -0.420 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.118 0.143 0.165 0.180 0.220 + 0.259 0.293 0.314 0.343 0.365 0.373 0.419 0.450 + 0.467 0.485 0.506 0.513 0.525 0.533 0.544 0.586 + 0.598 0.613 0.627 0.660 0.768 0.786 0.833 0.880 + 0.889 0.926 0.981 1.012 1.019 1.042 1.095 1.098 + 1.119 1.151 1.184 1.209 1.235 1.241 1.253 1.287 + 1.315 1.328 1.337 1.369 1.398 1.423 1.459 1.499 + 1.562 1.574 1.595 1.626 1.687 1.742 1.824 1.869 + 2.224 2.245 2.322 2.355 2.398 2.446 2.488 2.541 + 2.600 2.652 2.675 2.676 2.795 2.826 2.845 2.858 + 2.876 2.926 2.951 2.973 3.005 3.010 3.026 3.067 + 3.091 3.126 3.153 3.197 3.227 3.264 3.279 3.321 + 3.323 3.342 3.349 3.398 3.425 3.436 3.470 3.491 + 3.500 3.530 3.558 3.605 3.641 3.656 3.685 3.718 + 3.723 3.784 3.798 3.826 3.854 3.889 3.901 3.918 + 3.934 3.972 4.007 4.039 4.066 4.075 4.106 4.112 + 4.151 4.163 4.201 4.245 4.275 4.306 4.319 4.353 + 4.391 4.452 4.466 4.667 4.701 4.732 4.775 4.825 + 4.857 4.888 4.908 4.913 4.954 5.037 5.102 5.124 + 5.153 5.204 5.268 5.300 5.337 5.361 5.380 5.421 + 5.512 5.550 5.667 5.739 5.761 5.797 5.823 5.871 + 6.036 6.070 6.134 6.726 11.909 12.731 13.402 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320182 0.000000 + 2 C -0.129706 0.000000 + 3 N -0.422753 0.000000 + 4 H 0.096518 0.000000 + 5 H 0.105805 0.000000 + 6 H 0.095950 0.000000 + 7 H 0.116063 0.000000 + 8 H 0.115769 0.000000 + 9 H 0.171184 0.000000 + 10 H 0.171352 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0456 Y -0.6713 Z 0.3332 + Tot 1.2864 + Quadrupole Moments (Debye-Ang) + XX -24.3982 XY 2.1702 YY -20.1384 + XZ -0.1557 YZ 0.0941 ZZ -19.1737 + Octopole Moments (Debye-Ang^2) + XXX 3.7226 XXY -3.4468 XYY -1.8507 + YYY -1.3249 XXZ -0.7009 XYZ 0.9243 + YYZ 0.8170 XZZ -2.0470 YZZ 0.3984 + ZZZ 2.2357 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.7583 XXXY 19.2665 XXYY -36.5822 + XYYY 13.8623 YYYY -49.8009 XXXZ 18.1447 + XXYZ 0.0286 XYYZ 5.1410 YYYZ 1.3333 + XXZZ -36.3871 XYZZ 4.0339 YYZZ -19.6123 + XZZZ 13.3551 YZZZ 4.2955 ZZZZ -56.3215 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006687 -0.0017345 0.0004712 -0.0001495 0.0015482 -0.0013178 + 2 0.0024960 -0.0040958 0.0012287 -0.0004924 0.0013503 -0.0026390 + 3 0.0059568 -0.0041483 0.0008578 -0.0017350 -0.0019792 -0.0005028 + 7 8 9 10 + 1 0.0018956 -0.0011319 -0.0003352 0.0000850 + 2 0.0021323 0.0000239 -0.0000097 0.0000057 + 3 -0.0011546 0.0027978 0.0000561 -0.0001486 + Max gradient component = 5.957E-03 + RMS gradient = 2.006E-03 + Gradient time: CPU 6.00 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2116192774 -0.3347783584 -0.1273146980 + 2 C -0.1179962590 0.3701646295 -0.4082228242 + 3 N -1.2010802999 0.0846755627 0.5309414951 + 4 H 1.0347274116 -1.3608354103 0.1979720879 + 5 H 1.8034913547 0.1833466291 0.6253447212 + 6 H 1.8126724042 -0.4024686672 -1.0349003828 + 7 H -0.4578004904 0.1456127016 -1.4188351029 + 8 H 0.0306603157 1.4508983326 -0.3748331163 + 9 H -1.4037895237 -0.9084086758 0.5380915261 + 10 H -0.9085073374 0.3201907889 1.4721140344 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150799798 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021279 0.045018 0.072076 0.075423 0.081143 0.082206 + 0.115065 0.143351 0.159634 0.160000 0.198974 0.220703 + 0.291769 0.347272 0.347647 0.347816 0.348796 0.363293 + 0.371418 0.453802 0.457866 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00106610 + Step Taken. Stepsize is 0.217238 + + Maximum Tolerance Cnvgd? + Gradient 0.003598 0.000300 NO + Displacement 0.160137 0.001200 NO + Energy change -0.000566 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174054 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2070145222 -0.3395551876 -0.1381913065 + 2 C -0.1165166581 0.3753388154 -0.4072562328 + 3 N -1.1957362892 0.0874420102 0.5349890380 + 4 H 1.0313886566 -1.3685227765 0.1797432659 + 5 H 1.7664536764 0.1589690633 0.6504308436 + 6 H 1.8379628651 -0.3676337517 -1.0283002272 + 7 H -0.4861785464 0.1283614844 -1.4016061295 + 8 H 0.0510458893 1.4542970529 -0.4084936570 + 9 H -1.3872005502 -0.9075209114 0.5433607444 + 10 H -0.9042367127 0.3272217339 1.4756814017 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9205889023 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528137 + N ( 3) 2.531543 1.461310 + H ( 4) 1.091193 2.168711 2.684421 + H ( 5) 1.087853 2.170506 2.965301 1.759289 + H ( 6) 1.091411 2.181214 3.443007 1.764004 1.760841 + H ( 7) 2.163808 1.089210 2.062898 2.654117 3.047318 2.405619 + H ( 8) 2.151100 1.091893 2.076757 3.045555 2.396209 2.626150 + H ( 9) 2.741724 2.040598 1.013252 2.488838 3.330826 3.628123 + H ( 10) 2.739810 2.041635 1.013592 2.881259 2.800345 3.777884 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741547 + H ( 9) 2.380712 2.924511 + H ( 10) 2.914293 2.394364 1.620822 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0780714959 3.48E-02 + 2 -134.9349735122 1.34E-02 + 3 -135.0995924744 3.98E-03 + 4 -135.1215731750 2.87E-03 + 5 -135.1511216093 2.89E-04 + 6 -135.1514261351 5.84E-05 + 7 -135.1514409136 8.47E-06 + 8 -135.1514412512 3.12E-06 + 9 -135.1514412890 8.70E-07 + 10 -135.1514412929 1.07E-07 + 11 -135.1514412930 2.62E-08 + 12 -135.1514412929 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.74 s + SCF energy in the final basis set = -135.1514412929 + Total energy in the final basis set = -135.1514412929 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.365 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.525 0.534 0.546 0.586 + 0.598 0.615 0.628 0.665 0.764 0.786 0.828 0.876 + 0.884 0.930 0.980 1.011 1.019 1.044 1.095 1.099 + 1.120 1.152 1.188 1.208 1.231 1.241 1.253 1.294 + 1.311 1.327 1.341 1.369 1.407 1.423 1.458 1.493 + 1.565 1.570 1.600 1.624 1.688 1.747 1.840 1.870 + 2.225 2.252 2.322 2.347 2.402 2.440 2.488 2.544 + 2.603 2.653 2.673 2.680 2.794 2.821 2.843 2.860 + 2.881 2.918 2.946 2.974 2.999 3.009 3.043 3.071 + 3.095 3.126 3.147 3.202 3.225 3.267 3.270 3.313 + 3.329 3.335 3.355 3.402 3.426 3.437 3.469 3.492 + 3.501 3.535 3.550 3.612 3.643 3.658 3.679 3.723 + 3.735 3.783 3.803 3.820 3.856 3.889 3.897 3.923 + 3.942 3.967 4.004 4.040 4.066 4.073 4.101 4.114 + 4.161 4.173 4.198 4.248 4.271 4.308 4.322 4.353 + 4.389 4.457 4.474 4.677 4.704 4.742 4.771 4.815 + 4.852 4.879 4.895 4.922 4.958 5.034 5.112 5.121 + 5.160 5.214 5.268 5.300 5.333 5.361 5.371 5.432 + 5.512 5.549 5.668 5.749 5.764 5.802 5.815 5.871 + 6.038 6.068 6.135 6.726 11.984 12.748 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.505 + -0.479 -0.474 -0.422 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.365 0.372 0.418 0.450 + 0.468 0.485 0.505 0.514 0.525 0.534 0.546 0.586 + 0.598 0.615 0.628 0.665 0.764 0.786 0.828 0.876 + 0.884 0.930 0.980 1.011 1.019 1.044 1.095 1.099 + 1.120 1.152 1.188 1.208 1.231 1.241 1.253 1.294 + 1.311 1.327 1.341 1.369 1.407 1.423 1.458 1.493 + 1.565 1.570 1.600 1.624 1.688 1.747 1.840 1.870 + 2.225 2.252 2.322 2.347 2.402 2.440 2.488 2.544 + 2.603 2.653 2.673 2.680 2.794 2.821 2.843 2.860 + 2.881 2.918 2.946 2.974 2.999 3.009 3.043 3.071 + 3.095 3.126 3.147 3.202 3.225 3.267 3.270 3.313 + 3.329 3.335 3.355 3.402 3.426 3.437 3.469 3.492 + 3.501 3.535 3.550 3.612 3.643 3.658 3.679 3.723 + 3.735 3.783 3.803 3.820 3.856 3.889 3.897 3.923 + 3.942 3.967 4.004 4.040 4.066 4.073 4.101 4.114 + 4.161 4.173 4.198 4.248 4.271 4.308 4.322 4.353 + 4.389 4.457 4.474 4.677 4.704 4.742 4.771 4.815 + 4.852 4.879 4.895 4.922 4.958 5.034 5.112 5.121 + 5.160 5.214 5.268 5.300 5.333 5.361 5.371 5.432 + 5.512 5.549 5.668 5.749 5.764 5.802 5.815 5.871 + 6.038 6.068 6.135 6.726 11.984 12.748 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320220 0.000000 + 2 C -0.129730 0.000000 + 3 N -0.422257 0.000000 + 4 H 0.096623 0.000000 + 5 H 0.104604 0.000000 + 6 H 0.097019 0.000000 + 7 H 0.115186 0.000000 + 8 H 0.116240 0.000000 + 9 H 0.172445 0.000000 + 10 H 0.170090 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0512 Y -0.6640 Z 0.3415 + Tot 1.2894 + Quadrupole Moments (Debye-Ang) + XX -24.3995 XY 2.1743 YY -20.1259 + XZ -0.1613 YZ 0.0329 ZZ -19.2073 + Octopole Moments (Debye-Ang^2) + XXX 3.6931 XXY -3.4517 XYY -1.8638 + YYY -1.3209 XXZ -0.8572 XYZ 0.8376 + YYZ 0.8305 XZZ -1.9982 YZZ 0.4106 + ZZZ 2.4595 + Hexadecapole Moments (Debye-Ang^3) + XXXX -182.7158 XXXY 19.0765 XXYY -36.5250 + XYYY 14.0051 YYYY -49.9201 XXXZ 18.0299 + XXYZ -0.0800 XYYZ 5.2061 YYYZ 1.1889 + XXZZ -36.1117 XYZZ 4.1237 YYZZ -19.6566 + XZZZ 13.6082 YZZZ 4.3217 ZZZZ -56.8544 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002944 0.0005023 -0.0011775 0.0000795 -0.0004406 0.0003633 + 2 0.0008072 0.0003533 -0.0021936 0.0000816 0.0001518 -0.0011927 + 3 0.0012882 0.0011316 -0.0016784 0.0012416 -0.0018930 -0.0009974 + 7 8 9 10 + 1 -0.0003618 0.0011500 -0.0001413 0.0003206 + 2 0.0011954 0.0005393 0.0001115 0.0001463 + 3 0.0007479 0.0003923 0.0001596 -0.0003925 + Max gradient component = 2.194E-03 + RMS gradient = 9.165E-04 + Gradient time: CPU 5.99 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2070145222 -0.3395551876 -0.1381913065 + 2 C -0.1165166581 0.3753388154 -0.4072562328 + 3 N -1.1957362892 0.0874420102 0.5349890380 + 4 H 1.0313886566 -1.3685227765 0.1797432659 + 5 H 1.7664536764 0.1589690633 0.6504308436 + 6 H 1.8379628651 -0.3676337517 -1.0283002272 + 7 H -0.4861785464 0.1283614844 -1.4016061295 + 8 H 0.0510458893 1.4542970529 -0.4084936570 + 9 H -1.3872005502 -0.9075209114 0.5433607444 + 10 H -0.9042367127 0.3272217339 1.4756814017 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151441293 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016065 0.045035 0.072116 0.075247 0.081150 0.082284 + 0.115065 0.148690 0.159939 0.160000 0.161453 0.204036 + 0.220920 0.292272 0.347276 0.347646 0.347932 0.348796 + 0.367202 0.377238 0.453888 0.457970 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00015404 + Step Taken. Stepsize is 0.082077 + + Maximum Tolerance Cnvgd? + Gradient 0.001731 0.000300 NO + Displacement 0.057966 0.001200 NO + Energy change -0.000641 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066722 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2060070933 -0.3415606081 -0.1439148573 + 2 C -0.1158396708 0.3780585223 -0.4079983567 + 3 N -1.1922160866 0.0892747675 0.5375710666 + 4 H 1.0263685082 -1.3703354500 0.1715641280 + 5 H 1.7561339734 0.1443479149 0.6618460951 + 6 H 1.8464149060 -0.3530977443 -1.0258843003 + 7 H -0.4888813936 0.1196014202 -1.3993823406 + 8 H 0.0488403377 1.4566071522 -0.4199041888 + 9 H -1.3795115598 -0.9066381708 0.5479754660 + 10 H -0.9033192547 0.3321397290 1.4784850284 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9259909204 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528028 + N ( 3) 2.530122 1.461535 + H ( 4) 1.090951 2.167352 2.680772 + H ( 5) 1.089953 2.168749 2.951482 1.751342 + H ( 6) 1.090012 2.183304 3.445775 1.772324 1.761828 + H ( 7) 2.159054 1.090322 2.060919 2.642682 3.047847 2.411753 + H ( 8) 2.156064 1.091113 2.080043 3.049098 2.409784 2.621740 + H ( 9) 2.735495 2.039902 1.013425 2.478903 3.309050 3.631810 + H ( 10) 2.745052 2.044762 1.013787 2.886201 2.788343 3.781859 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742443 + H ( 9) 2.374572 2.926074 + H ( 10) 2.915313 2.403106 1.620857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0772327895 3.48E-02 + 2 -134.9348922518 1.34E-02 + 3 -135.0996260596 3.99E-03 + 4 -135.1216281911 2.88E-03 + 5 -135.1512192331 2.90E-04 + 6 -135.1515248754 5.84E-05 + 7 -135.1515396487 8.46E-06 + 8 -135.1515399866 3.12E-06 + 9 -135.1515400245 8.71E-07 + 10 -135.1515400283 1.08E-07 + 11 -135.1515400284 2.67E-08 + 12 -135.1515400284 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.92 s + SCF energy in the final basis set = -135.1515400284 + Total energy in the final basis set = -135.1515400284 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.310 0.347 0.366 0.372 0.418 0.449 + 0.468 0.485 0.505 0.514 0.524 0.534 0.546 0.586 + 0.598 0.615 0.629 0.666 0.763 0.786 0.827 0.874 + 0.882 0.931 0.979 1.011 1.020 1.045 1.095 1.100 + 1.122 1.151 1.189 1.207 1.229 1.240 1.252 1.295 + 1.310 1.327 1.342 1.368 1.409 1.423 1.458 1.492 + 1.565 1.569 1.601 1.624 1.687 1.748 1.846 1.870 + 2.225 2.256 2.321 2.345 2.403 2.437 2.488 2.544 + 2.604 2.654 2.672 2.679 2.794 2.818 2.841 2.859 + 2.884 2.915 2.945 2.975 2.996 3.010 3.049 3.072 + 3.097 3.124 3.145 3.205 3.225 3.266 3.267 3.311 + 3.330 3.333 3.356 3.403 3.425 3.438 3.469 3.493 + 3.500 3.536 3.547 3.611 3.644 3.657 3.678 3.722 + 3.739 3.784 3.805 3.817 3.856 3.887 3.895 3.926 + 3.942 3.964 4.003 4.040 4.064 4.072 4.102 4.116 + 4.164 4.176 4.197 4.248 4.269 4.309 4.321 4.352 + 4.386 4.458 4.474 4.681 4.703 4.744 4.768 4.813 + 4.851 4.874 4.890 4.922 4.960 5.032 5.117 5.118 + 5.160 5.217 5.268 5.300 5.328 5.362 5.370 5.434 + 5.511 5.549 5.666 5.748 5.766 5.807 5.810 5.871 + 6.037 6.067 6.135 6.726 12.003 12.751 13.399 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.310 0.347 0.366 0.372 0.418 0.449 + 0.468 0.485 0.505 0.514 0.524 0.534 0.546 0.586 + 0.598 0.615 0.629 0.666 0.763 0.786 0.827 0.874 + 0.882 0.931 0.979 1.011 1.020 1.045 1.095 1.100 + 1.122 1.151 1.189 1.207 1.229 1.240 1.252 1.295 + 1.310 1.327 1.342 1.368 1.409 1.423 1.458 1.492 + 1.565 1.569 1.601 1.624 1.687 1.748 1.846 1.870 + 2.225 2.256 2.321 2.345 2.403 2.437 2.488 2.544 + 2.604 2.654 2.672 2.679 2.794 2.818 2.841 2.859 + 2.884 2.915 2.945 2.975 2.996 3.010 3.049 3.072 + 3.097 3.124 3.145 3.205 3.225 3.266 3.267 3.311 + 3.330 3.333 3.356 3.403 3.425 3.438 3.469 3.493 + 3.500 3.536 3.547 3.611 3.644 3.657 3.678 3.722 + 3.739 3.784 3.805 3.817 3.856 3.887 3.895 3.926 + 3.942 3.964 4.003 4.040 4.064 4.072 4.102 4.116 + 4.164 4.176 4.197 4.248 4.269 4.309 4.321 4.352 + 4.386 4.458 4.474 4.681 4.703 4.744 4.768 4.813 + 4.851 4.874 4.890 4.922 4.960 5.032 5.117 5.118 + 5.160 5.217 5.268 5.300 5.328 5.362 5.370 5.434 + 5.511 5.549 5.666 5.748 5.766 5.807 5.810 5.871 + 6.037 6.067 6.135 6.726 12.003 12.751 13.399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320415 0.000000 + 2 C -0.129842 0.000000 + 3 N -0.422559 0.000000 + 4 H 0.096858 0.000000 + 5 H 0.103433 0.000000 + 6 H 0.097996 0.000000 + 7 H 0.114554 0.000000 + 8 H 0.117210 0.000000 + 9 H 0.172562 0.000000 + 10 H 0.170203 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0495 Y -0.6581 Z 0.3454 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.4094 XY 2.1592 YY -20.1234 + XZ -0.1781 YZ 0.0090 ZZ -19.2014 + Octopole Moments (Debye-Ang^2) + XXX 3.6561 XXY -3.4420 XYY -1.9099 + YYY -1.3090 XXZ -0.8847 XYZ 0.7923 + YYZ 0.8508 XZZ -1.9891 YZZ 0.4124 + ZZZ 2.5643 + Hexadecapole Moments (Debye-Ang^3) + XXXX -182.2098 XXXY 19.0453 XXYY -36.5278 + XYYY 14.0781 YYYY -49.9694 XXXZ 18.0061 + XXYZ -0.1384 XYYZ 5.2443 YYYZ 1.1177 + XXZZ -36.0151 XYZZ 4.1714 YYZZ -19.7021 + XZZZ 13.6902 YZZZ 4.3309 ZZZZ -57.1425 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004820 0.0012160 -0.0012258 0.0000154 -0.0002956 0.0002981 + 2 -0.0013093 0.0026102 -0.0023530 0.0006742 -0.0000230 -0.0003446 + 3 -0.0026859 0.0026172 -0.0018325 0.0026572 -0.0007391 -0.0003766 + 7 8 9 10 + 1 -0.0003886 0.0008388 -0.0000707 0.0000945 + 2 0.0005286 0.0002597 -0.0000799 0.0000371 + 3 0.0004239 -0.0000926 0.0001744 -0.0001459 + Max gradient component = 2.686E-03 + RMS gradient = 1.220E-03 + Gradient time: CPU 5.98 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2060070933 -0.3415606081 -0.1439148573 + 2 C -0.1158396708 0.3780585223 -0.4079983567 + 3 N -1.1922160866 0.0892747675 0.5375710666 + 4 H 1.0263685082 -1.3703354500 0.1715641280 + 5 H 1.7561339734 0.1443479149 0.6618460951 + 6 H 1.8464149060 -0.3530977443 -1.0258843003 + 7 H -0.4888813936 0.1196014202 -1.3993823406 + 8 H 0.0488403377 1.4566071522 -0.4199041888 + 9 H -1.3795115598 -0.9066381708 0.5479754660 + 10 H -0.9033192547 0.3321397290 1.4784850284 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151540028 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014844 0.044982 0.071992 0.074789 0.081072 0.081905 + 0.115113 0.137659 0.158483 0.159951 0.160000 0.160471 + 0.189690 0.220621 0.291862 0.347046 0.347372 0.347732 + 0.348782 0.352954 0.369403 0.453922 0.457209 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003064 + Step Taken. Stepsize is 0.028279 + + Maximum Tolerance Cnvgd? + Gradient 0.001130 0.000300 NO + Displacement 0.017061 0.001200 NO + Energy change -0.000099 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026541 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2061525344 -0.3420482693 -0.1462121904 + 2 C -0.1156473129 0.3788637250 -0.4082815717 + 3 N -1.1904710192 0.0903169307 0.5385954368 + 4 H 1.0231670783 -1.3702477413 0.1687979345 + 5 H 1.7543898015 0.1377784250 0.6661798497 + 6 H 1.8487859510 -0.3482390390 -1.0255218135 + 7 H -0.4867984320 0.1153619057 -1.3997437012 + 8 H 0.0436632215 1.4576284492 -0.4222338300 + 9 H -1.3768723061 -0.9056483994 0.5493282346 + 10 H -0.9023726633 0.3346315461 1.4794493917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9319030102 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528250 + N ( 3) 2.529764 1.461192 + H ( 4) 1.090830 2.165481 2.677722 + H ( 5) 1.091228 2.170168 2.948005 1.748204 + H ( 6) 1.089129 2.183727 3.446139 1.775542 1.762662 + H ( 7) 2.155609 1.090955 2.062266 2.635784 3.048191 2.410378 + H ( 8) 2.160186 1.090554 2.077455 3.050513 2.419346 2.623658 + H ( 9) 2.733759 2.039038 1.013315 2.474034 3.302604 3.632593 + H ( 10) 2.747098 2.045586 1.013852 2.886542 2.785417 3.782865 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743157 + H ( 9) 2.373515 2.923514 + H ( 10) 2.917282 2.402604 1.621286 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0773101494 3.48E-02 + 2 -134.9348913701 1.34E-02 + 3 -135.0996424734 3.99E-03 + 4 -135.1216440161 2.88E-03 + 5 -135.1512364824 2.89E-04 + 6 -135.1515419832 5.83E-05 + 7 -135.1515567360 8.46E-06 + 8 -135.1515570737 3.11E-06 + 9 -135.1515571114 8.71E-07 + 10 -135.1515571153 1.08E-07 + 11 -135.1515571154 2.69E-08 + 12 -135.1515571153 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.78 s + SCF energy in the final basis set = -135.1515571153 + Total energy in the final basis set = -135.1515571153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.979 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.257 2.320 2.345 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.206 3.225 3.264 3.267 3.311 + 3.329 3.333 3.356 3.404 3.425 3.438 3.469 3.493 + 3.500 3.535 3.547 3.610 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.942 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.766 4.813 + 4.851 4.872 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.371 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.009 12.756 13.397 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.979 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.257 2.320 2.345 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.206 3.225 3.264 3.267 3.311 + 3.329 3.333 3.356 3.404 3.425 3.438 3.469 3.493 + 3.500 3.535 3.547 3.610 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.942 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.766 4.813 + 4.851 4.872 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.371 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.009 12.756 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320426 0.000000 + 2 C -0.129974 0.000000 + 3 N -0.422703 0.000000 + 4 H 0.096886 0.000000 + 5 H 0.102890 0.000000 + 6 H 0.098443 0.000000 + 7 H 0.114243 0.000000 + 8 H 0.117704 0.000000 + 9 H 0.172475 0.000000 + 10 H 0.170461 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0465 Y -0.6562 Z 0.3468 + Tot 1.2829 + Quadrupole Moments (Debye-Ang) + XX -24.4133 XY 2.1487 YY -20.1262 + XZ -0.1852 YZ 0.0056 ZZ -19.1948 + Octopole Moments (Debye-Ang^2) + XXX 3.6229 XXY -3.4383 XYY -1.9435 + YYY -1.3001 XXZ -0.8887 XYZ 0.7736 + YYZ 0.8620 XZZ -1.9830 YZZ 0.4105 + ZZZ 2.5989 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9903 XXXY 19.0576 XXYY -36.5393 + XYYY 14.1118 YYYY -49.9789 XXXZ 17.9980 + XXYZ -0.1627 XYYZ 5.2618 YYYZ 1.0848 + XXZZ -35.9845 XYZZ 4.1901 YYZZ -19.7218 + XZZZ 13.7084 YZZZ 4.3277 ZZZZ -57.2413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003822 0.0012553 -0.0009981 -0.0001138 -0.0000313 0.0000934 + 2 -0.0022772 0.0032146 -0.0020801 0.0009753 -0.0000801 -0.0000056 + 3 -0.0046371 0.0030845 -0.0017242 0.0032278 -0.0000439 -0.0000040 + 7 8 9 10 + 1 -0.0000895 0.0002319 0.0000328 0.0000015 + 2 0.0001827 0.0000318 -0.0000005 0.0000391 + 3 0.0000665 0.0000223 0.0000284 -0.0000204 + Max gradient component = 4.637E-03 + RMS gradient = 1.506E-03 + Gradient time: CPU 5.84 s wall 6.74 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2061525344 -0.3420482693 -0.1462121904 + 2 C -0.1156473129 0.3788637250 -0.4082815717 + 3 N -1.1904710192 0.0903169307 0.5385954368 + 4 H 1.0231670783 -1.3702477413 0.1687979345 + 5 H 1.7543898015 0.1377784250 0.6661798497 + 6 H 1.8487859510 -0.3482390390 -1.0255218135 + 7 H -0.4867984320 0.1153619057 -1.3997437012 + 8 H 0.0436632215 1.4576284492 -0.4222338300 + 9 H -1.3768723061 -0.9056483994 0.5493282346 + 10 H -0.9023726633 0.3346315461 1.4794493917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151557115 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015879 0.043489 0.070834 0.074825 0.079765 0.081340 + 0.115107 0.126277 0.157282 0.159957 0.160046 0.160590 + 0.186937 0.220589 0.291778 0.346155 0.347300 0.347827 + 0.348808 0.350975 0.369107 0.453983 0.456727 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000150 + Step Taken. Stepsize is 0.004879 + + Maximum Tolerance Cnvgd? + Gradient 0.000193 0.000300 YES + Displacement 0.003122 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004501 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9317342107 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528307 + N ( 3) 2.529715 1.461147 + H ( 4) 1.090856 2.164889 2.676783 + H ( 5) 1.091360 2.170821 2.948274 1.748047 + H ( 6) 1.088992 2.183594 3.445878 1.775630 1.762976 + H ( 7) 2.154996 1.091040 2.063033 2.634636 3.048273 2.409123 + H ( 8) 2.160853 1.090504 2.076616 3.050458 2.420897 2.624642 + H ( 9) 2.734668 2.039258 1.013273 2.474175 3.303765 3.633004 + H ( 10) 2.747069 2.045820 1.013843 2.885500 2.785684 3.782757 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743341 + H ( 9) 2.373861 2.923026 + H ( 10) 2.918057 2.402352 1.621445 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17775 function pairs ( 22254 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0772632378 3.48E-02 + 2 -134.9349050667 1.34E-02 + 3 -135.0996485832 3.99E-03 + 4 -135.1216449871 2.88E-03 + 5 -135.1512376226 2.89E-04 + 6 -135.1515429789 5.83E-05 + 7 -135.1515577288 8.45E-06 + 8 -135.1515580664 3.11E-06 + 9 -135.1515581041 8.71E-07 + 10 -135.1515581080 1.08E-07 + 11 -135.1515581081 2.69E-08 + 12 -135.1515581080 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.59 s + SCF energy in the final basis set = -135.1515581080 + Total energy in the final basis set = -135.1515581080 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320382 0.000000 + 2 C -0.129942 0.000000 + 3 N -0.422830 0.000000 + 4 H 0.096838 0.000000 + 5 H 0.102877 0.000000 + 6 H 0.098451 0.000000 + 7 H 0.114216 0.000000 + 8 H 0.117742 0.000000 + 9 H 0.172478 0.000000 + 10 H 0.170551 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0445 Y -0.6569 Z 0.3462 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4104 XY 2.1497 YY -20.1292 + XZ -0.1849 YZ 0.0064 ZZ -19.1920 + Octopole Moments (Debye-Ang^2) + XXX 3.5994 XXY -3.4440 XYY -1.9504 + YYY -1.3011 XXZ -0.8870 XYZ 0.7747 + YYZ 0.8603 XZZ -1.9830 YZZ 0.4070 + ZZZ 2.5979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9581 XXXY 19.0644 XXYY -36.5408 + XYYY 14.1098 YYYY -49.9742 XXXZ 18.0019 + XXYZ -0.1652 XYYZ 5.2650 YYYZ 1.0843 + XXZZ -35.9866 XYZZ 4.1896 YYZZ -19.7256 + XZZZ 13.7064 YZZZ 4.3279 ZZZZ -57.2452 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003015 0.0012008 -0.0008914 -0.0001608 0.0000189 0.0000199 + 2 -0.0022759 0.0031898 -0.0020255 0.0009874 -0.0000975 -0.0000035 + 3 -0.0048025 0.0030067 -0.0016325 0.0032582 0.0000504 0.0000346 + 7 8 9 10 + 1 0.0000192 0.0001139 0.0000100 -0.0000289 + 2 0.0001438 0.0000141 0.0000241 0.0000432 + 3 -0.0000236 0.0000898 0.0000088 0.0000102 + Max gradient component = 4.802E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 6.03 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151558108 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015789 0.022653 0.070831 0.075234 0.079854 0.081382 + 0.115277 0.146871 0.159232 0.159989 0.160007 0.163601 + 0.194763 0.221003 0.291654 0.347262 0.347490 0.347988 + 0.348621 0.359658 0.370593 0.453882 0.457211 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005474 + + Maximum Tolerance Cnvgd? + Gradient 0.000076 0.000300 YES + Displacement 0.003835 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528307 + N ( 3) 2.529715 1.461147 + H ( 4) 1.090856 2.164889 2.676783 + H ( 5) 1.091360 2.170821 2.948274 1.748047 + H ( 6) 1.088992 2.183594 3.445878 1.775630 1.762976 + H ( 7) 2.154996 1.091040 2.063033 2.634636 3.048273 2.409123 + H ( 8) 2.160853 1.090504 2.076616 3.050458 2.420897 2.624642 + H ( 9) 2.734668 2.039258 1.013273 2.474175 3.303765 3.633004 + H ( 10) 2.747069 2.045820 1.013843 2.885500 2.785684 3.782757 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743341 + H ( 9) 2.373861 2.923026 + H ( 10) 2.918057 2.402352 1.621445 + + Final energy is -135.151558108017 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090504 +H 1 1.091040 2 106.094493 +N 1 1.461147 2 108.064642 3 114.437867 0 +H 4 1.013273 1 109.674052 2 -178.210225 0 +H 4 1.013843 1 110.190116 2 65.183055 0 +C 1 1.528307 2 110.079117 3 -118.485710 0 +H 7 1.088992 1 111.991238 2 75.490070 0 +H 7 1.090856 1 110.377971 2 -162.757010 0 +H 7 1.091360 1 110.819922 2 -45.071308 0 +$end + +PES scan, value: 40.0000 energy: -135.1515581080 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528307 + N ( 3) 2.529715 1.461147 + H ( 4) 1.090856 2.164889 2.676783 + H ( 5) 1.091360 2.170821 2.948274 1.748047 + H ( 6) 1.088992 2.183594 3.445878 1.775630 1.762976 + H ( 7) 2.154996 1.091040 2.063033 2.634636 3.048273 2.409123 + H ( 8) 2.160853 1.090504 2.076616 3.050458 2.420897 2.624642 + H ( 9) 2.734668 2.039258 1.013273 2.474175 3.303765 3.633004 + H ( 10) 2.747069 2.045820 1.013843 2.885500 2.785684 3.782757 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743341 + H ( 9) 2.373861 2.923026 + H ( 10) 2.918057 2.402352 1.621445 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0772632419 3.48E-02 + 2 -134.9349050708 1.34E-02 + 3 -135.0996485873 3.99E-03 + 4 -135.1216449913 2.88E-03 + 5 -135.1512376268 2.89E-04 + 6 -135.1515429830 5.83E-05 + 7 -135.1515577329 8.45E-06 + 8 -135.1515580705 3.11E-06 + 9 -135.1515581082 8.71E-07 + 10 -135.1515581121 1.08E-07 + 11 -135.1515581122 2.69E-08 + 12 -135.1515581122 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.80 s wall 24.35 s + SCF energy in the final basis set = -135.1515581122 + Total energy in the final basis set = -135.1515581122 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.523 -0.985 -0.823 -0.695 -0.569 -0.506 + -0.477 -0.474 -0.423 -0.397 -0.305 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.145 0.165 0.178 0.218 + 0.259 0.292 0.309 0.347 0.366 0.373 0.418 0.449 + 0.468 0.485 0.505 0.513 0.524 0.534 0.546 0.586 + 0.598 0.614 0.629 0.667 0.764 0.785 0.827 0.873 + 0.881 0.932 0.978 1.011 1.020 1.046 1.095 1.101 + 1.123 1.150 1.189 1.206 1.228 1.240 1.252 1.295 + 1.310 1.328 1.343 1.367 1.410 1.423 1.458 1.492 + 1.564 1.569 1.602 1.625 1.688 1.748 1.848 1.869 + 2.225 2.256 2.320 2.346 2.404 2.435 2.488 2.544 + 2.604 2.656 2.672 2.678 2.793 2.816 2.840 2.859 + 2.886 2.914 2.945 2.975 2.995 3.011 3.051 3.073 + 3.098 3.123 3.145 3.205 3.225 3.264 3.267 3.311 + 3.329 3.333 3.355 3.404 3.425 3.438 3.469 3.494 + 3.500 3.535 3.547 3.609 3.645 3.657 3.678 3.721 + 3.741 3.785 3.805 3.817 3.856 3.887 3.894 3.927 + 3.941 3.963 4.003 4.041 4.064 4.071 4.103 4.117 + 4.165 4.178 4.196 4.248 4.268 4.310 4.320 4.352 + 4.385 4.459 4.474 4.683 4.703 4.744 4.765 4.813 + 4.851 4.873 4.889 4.921 4.960 5.032 5.115 5.120 + 5.159 5.217 5.268 5.299 5.327 5.362 5.372 5.434 + 5.511 5.548 5.667 5.747 5.767 5.806 5.810 5.871 + 6.037 6.067 6.136 6.726 12.008 12.757 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320382 0.000000 + 2 C -0.129942 0.000000 + 3 N -0.422830 0.000000 + 4 H 0.096838 0.000000 + 5 H 0.102877 0.000000 + 6 H 0.098451 0.000000 + 7 H 0.114216 0.000000 + 8 H 0.117742 0.000000 + 9 H 0.172478 0.000000 + 10 H 0.170551 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0445 Y -0.6569 Z 0.3462 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4104 XY 2.1497 YY -20.1292 + XZ -0.1849 YZ 0.0064 ZZ -19.1920 + Octopole Moments (Debye-Ang^2) + XXX 3.5994 XXY -3.4440 XYY -1.9504 + YYY -1.3011 XXZ -0.8870 XYZ 0.7747 + YYZ 0.8603 XZZ -1.9830 YZZ 0.4070 + ZZZ 2.5979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9581 XXXY 19.0644 XXYY -36.5408 + XYYY 14.1098 YYYY -49.9742 XXXZ 18.0019 + XXYZ -0.1652 XYYZ 5.2650 YYYZ 1.0843 + XXZZ -35.9866 XYZZ 4.1896 YYZZ -19.7256 + XZZZ 13.7064 YZZZ 4.3279 ZZZZ -57.2452 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003015 0.0012008 -0.0008914 -0.0001608 0.0000189 0.0000199 + 2 -0.0022759 0.0031898 -0.0020255 0.0009874 -0.0000975 -0.0000035 + 3 -0.0048025 0.0030067 -0.0016325 0.0032582 0.0000504 0.0000346 + 7 8 9 10 + 1 0.0000192 0.0001139 0.0000100 -0.0000289 + 2 0.0001438 0.0000141 0.0000241 0.0000432 + 3 -0.0000236 0.0000898 0.0000088 0.0000102 + Max gradient component = 4.802E-03 + RMS gradient = 1.508E-03 + Gradient time: CPU 5.97 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2064069611 -0.3417779850 -0.1462920037 + 2 C -0.1155920153 0.3788934607 -0.4083506295 + 3 N -1.1901101823 0.0904041833 0.5388210383 + 4 H 1.0226329580 -1.3697854702 0.1689779986 + 5 H 1.7550279453 0.1374946794 0.6663448867 + 6 H 1.8485722893 -0.3483832978 -1.0257710126 + 7 H -0.4857837404 0.1147894655 -1.4001048495 + 8 H 0.0424646713 1.4577954800 -0.4220826611 + 9 H -1.3776483480 -0.9053099039 0.5490469788 + 10 H -0.9019736859 0.3342769209 1.4797679946 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151558112 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 40.000 50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054058 0.072064 0.075879 0.081213 + 0.082447 0.114677 0.136157 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220094 0.295803 0.346560 0.346927 + 0.347139 0.347544 0.349294 0.368211 0.453350 0.454289 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01454327 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01548360 + Step Taken. Stepsize is 0.171965 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.278882 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2060809203 -0.3405517200 -0.1254359324 + 2 C -0.1242655183 0.3508443573 -0.4219645396 + 3 N -1.1906068089 0.1065488143 0.5465532235 + 4 H 1.0432391806 -1.3992091036 0.0812711075 + 5 H 1.7461668373 0.1238230059 0.7013917329 + 6 H 1.8476752018 -0.3107138817 -1.0048570291 + 7 H -0.4586068896 0.0952603287 -1.4285562490 + 8 H 0.0133167163 1.4326172972 -0.4138196235 + 9 H -1.3914468324 -0.8856510925 0.5898697879 + 10 H -0.8875559540 0.3754295272 1.4759052621 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9133260543 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528326 + N ( 3) 2.528948 1.461092 + H ( 4) 1.090872 2.163100 2.733837 + H ( 5) 1.091321 2.193624 2.940903 1.788375 + H ( 6) 1.088997 2.160086 3.436879 1.735400 1.763636 + H ( 7) 2.158527 1.091024 2.106421 2.601645 3.065701 2.379763 + H ( 8) 2.156381 1.090517 2.032291 3.053702 2.441190 2.598730 + H ( 9) 2.748808 2.039235 1.013249 2.539707 3.297892 3.655902 + H ( 10) 2.731344 2.045758 1.013820 2.970238 2.756750 3.755857 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743825 + H ( 9) 2.430313 2.890523 + H ( 10) 2.949303 2.345267 1.621508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000044 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17799 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 8.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781142331 3.48E-02 + 2 -134.9347124433 1.34E-02 + 3 -135.0993002378 3.99E-03 + 4 -135.1212523397 2.88E-03 + 5 -135.1509034036 2.88E-04 + 6 -135.1512061312 5.85E-05 + 7 -135.1512209615 8.44E-06 + 8 -135.1512212985 3.05E-06 + 9 -135.1512213345 8.80E-07 + 10 -135.1512213384 1.09E-07 + 11 -135.1512213385 2.80E-08 + 12 -135.1512213385 6.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.12 s + SCF energy in the final basis set = -135.1512213385 + Total energy in the final basis set = -135.1512213385 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.472 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.309 0.348 0.364 0.371 0.421 0.448 + 0.468 0.485 0.503 0.513 0.527 0.534 0.547 0.586 + 0.596 0.618 0.634 0.669 0.764 0.786 0.820 0.868 + 0.873 0.937 0.975 1.011 1.024 1.049 1.095 1.100 + 1.124 1.163 1.190 1.200 1.217 1.229 1.249 1.307 + 1.322 1.327 1.340 1.365 1.411 1.426 1.456 1.496 + 1.562 1.577 1.597 1.623 1.688 1.747 1.833 1.875 + 2.232 2.255 2.327 2.342 2.408 2.434 2.482 2.544 + 2.601 2.664 2.666 2.678 2.791 2.818 2.838 2.855 + 2.884 2.926 2.943 2.973 2.999 3.004 3.042 3.075 + 3.097 3.128 3.148 3.202 3.222 3.261 3.275 3.314 + 3.319 3.332 3.353 3.396 3.429 3.439 3.476 3.485 + 3.510 3.521 3.557 3.620 3.637 3.657 3.690 3.727 + 3.733 3.791 3.801 3.824 3.848 3.880 3.901 3.914 + 3.932 3.969 4.000 4.034 4.057 4.075 4.105 4.119 + 4.152 4.182 4.195 4.252 4.262 4.309 4.317 4.361 + 4.375 4.460 4.464 4.672 4.707 4.733 4.773 4.824 + 4.846 4.871 4.896 4.925 4.965 5.036 5.110 5.114 + 5.181 5.206 5.259 5.306 5.342 5.356 5.374 5.430 + 5.514 5.553 5.665 5.730 5.769 5.795 5.827 5.876 + 6.033 6.068 6.145 6.722 12.019 12.775 13.380 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.472 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.309 0.348 0.364 0.371 0.421 0.448 + 0.468 0.485 0.503 0.513 0.527 0.534 0.547 0.586 + 0.596 0.618 0.634 0.669 0.764 0.786 0.820 0.868 + 0.873 0.937 0.975 1.011 1.024 1.049 1.095 1.100 + 1.124 1.163 1.190 1.200 1.217 1.229 1.249 1.307 + 1.322 1.327 1.340 1.365 1.411 1.426 1.456 1.496 + 1.562 1.577 1.597 1.623 1.688 1.747 1.833 1.875 + 2.232 2.255 2.327 2.342 2.408 2.434 2.482 2.544 + 2.601 2.664 2.666 2.678 2.791 2.818 2.838 2.855 + 2.884 2.926 2.943 2.973 2.999 3.004 3.042 3.075 + 3.097 3.128 3.148 3.202 3.222 3.261 3.275 3.314 + 3.319 3.332 3.353 3.396 3.429 3.439 3.476 3.485 + 3.510 3.521 3.557 3.620 3.637 3.657 3.690 3.727 + 3.733 3.791 3.801 3.824 3.848 3.880 3.901 3.914 + 3.932 3.969 4.000 4.034 4.057 4.075 4.105 4.119 + 4.152 4.182 4.195 4.252 4.262 4.309 4.317 4.361 + 4.375 4.460 4.464 4.672 4.707 4.733 4.773 4.824 + 4.846 4.871 4.896 4.925 4.965 5.036 5.110 5.114 + 5.181 5.206 5.259 5.306 5.342 5.356 5.374 5.430 + 5.514 5.553 5.665 5.730 5.769 5.795 5.827 5.876 + 6.033 6.068 6.145 6.722 12.019 12.775 13.380 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319963 0.000000 + 2 C -0.133998 0.000000 + 3 N -0.420650 0.000000 + 4 H 0.097827 0.000000 + 5 H 0.105745 0.000000 + 6 H 0.095684 0.000000 + 7 H 0.117311 0.000000 + 8 H 0.116645 0.000000 + 9 H 0.169549 0.000000 + 10 H 0.171851 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0503 Y -0.6559 Z 0.3334 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.4303 XY 2.1266 YY -20.1688 + XZ -0.1563 YZ 0.1552 ZZ -19.1198 + Octopole Moments (Debye-Ang^2) + XXX 3.7161 XXY -3.4087 XYY -1.8404 + YYY -1.3324 XXZ -0.7165 XYZ 0.9103 + YYZ 0.7674 XZZ -2.0140 YZZ 0.5672 + ZZZ 2.3100 + Hexadecapole Moments (Debye-Ang^3) + XXXX -182.0268 XXXY 19.8502 XXYY -36.5259 + XYYY 14.2680 YYYY -49.3300 XXXZ 18.2100 + XXYZ -0.3470 XYYZ 5.0444 YYYZ 1.0516 + XXZZ -36.2551 XYZZ 4.4348 YYZZ -19.7655 + XZZZ 13.7292 YZZZ 4.0129 ZZZZ -57.7009 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002656 -0.0034436 0.0025316 0.0001740 0.0027512 -0.0024245 + 2 0.0013659 -0.0074748 0.0050053 -0.0002766 0.0023127 -0.0026023 + 3 0.0072778 -0.0075748 0.0028920 -0.0036016 -0.0008718 0.0001736 + 7 8 9 10 + 1 0.0035857 -0.0032365 0.0005638 -0.0007673 + 2 0.0022753 -0.0006556 0.0003104 -0.0002603 + 3 -0.0027315 0.0043276 -0.0008556 0.0009642 + Max gradient component = 7.575E-03 + RMS gradient = 3.251E-03 + Gradient time: CPU 6.06 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2060809203 -0.3405517200 -0.1254359324 + 2 C -0.1242655183 0.3508443573 -0.4219645396 + 3 N -1.1906068089 0.1065488143 0.5465532235 + 4 H 1.0432391806 -1.3992091036 0.0812711075 + 5 H 1.7461668373 0.1238230059 0.7013917329 + 6 H 1.8476752018 -0.3107138817 -1.0048570291 + 7 H -0.4586068896 0.0952603287 -1.4285562490 + 8 H 0.0133167163 1.4326172972 -0.4138196235 + 9 H -1.3914468324 -0.8856510925 0.5898697879 + 10 H -0.8875559540 0.3754295272 1.4759052621 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151221339 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 49.852 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952172 0.045010 0.064030 0.072077 0.076025 0.081220 + 0.082446 0.114690 0.144760 0.160000 0.165055 0.220099 + 0.296066 0.346792 0.347086 0.347263 0.348055 0.350942 + 0.368346 0.453459 0.454371 1.053192 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006851 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075104 + Step Taken. Stepsize is 0.090303 + + Maximum Tolerance Cnvgd? + Gradient 0.009442 0.000300 NO + Displacement 0.065659 0.001200 NO + Energy change 0.000337 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078125 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2055753298 -0.3400367652 -0.1277776865 + 2 C -0.1236719658 0.3523370499 -0.4209036108 + 3 N -1.1910576458 0.1047194981 0.5464951630 + 4 H 1.0453348010 -1.4009259456 0.0723302433 + 5 H 1.7314377092 0.1167907999 0.7097161404 + 6 H 1.8593522591 -0.2969998272 -1.0000077661 + 7 H -0.4749482480 0.0897725472 -1.4187313835 + 8 H 0.0281612888 1.4334603636 -0.4281914935 + 9 H -1.3952400658 -0.8869370429 0.5952759713 + 10 H -0.8809466094 0.3762168550 1.4721521630 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9179881022 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527155 + N ( 3) 2.529091 1.461673 + H ( 4) 1.091424 2.164206 2.737380 + H ( 5) 1.089320 2.185227 2.927075 1.783385 + H ( 6) 1.090900 2.165499 3.443552 1.741030 1.763729 + H ( 7) 2.162281 1.089952 2.091686 2.599367 3.065805 2.402890 + H ( 8) 2.149848 1.091757 2.049893 3.052689 2.435078 2.583549 + H ( 9) 2.754296 2.045802 1.013633 2.548345 3.285830 3.672237 + H ( 10) 2.725136 2.039043 1.013272 2.971245 2.733709 3.751537 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743498 + H ( 9) 2.420150 2.908230 + H ( 10) 2.933273 2.357021 1.621409 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000044 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17774 function pairs ( 22253 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0781242118 3.48E-02 + 2 -134.9351667115 1.34E-02 + 3 -135.0998277118 3.99E-03 + 4 -135.1217977265 2.88E-03 + 5 -135.1514546785 2.88E-04 + 6 -135.1517574662 5.85E-05 + 7 -135.1517723021 8.45E-06 + 8 -135.1517726393 3.06E-06 + 9 -135.1517726756 8.78E-07 + 10 -135.1517726794 1.08E-07 + 11 -135.1517726796 2.73E-08 + 12 -135.1517726795 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 24.65 s + SCF energy in the final basis set = -135.1517726795 + Total energy in the final basis set = -135.1517726795 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.308 0.350 0.364 0.369 0.421 0.449 + 0.468 0.484 0.503 0.513 0.527 0.534 0.548 0.586 + 0.596 0.620 0.634 0.670 0.763 0.787 0.818 0.867 + 0.870 0.939 0.975 1.010 1.024 1.049 1.095 1.100 + 1.123 1.165 1.191 1.201 1.217 1.228 1.250 1.308 + 1.321 1.327 1.341 1.364 1.414 1.425 1.457 1.494 + 1.563 1.577 1.598 1.622 1.688 1.749 1.840 1.876 + 2.234 2.257 2.327 2.336 2.410 2.434 2.482 2.544 + 2.602 2.662 2.670 2.677 2.791 2.817 2.837 2.853 + 2.885 2.922 2.942 2.975 3.000 3.002 3.049 3.074 + 3.098 3.130 3.145 3.204 3.222 3.259 3.273 3.316 + 3.318 3.333 3.351 3.396 3.430 3.439 3.474 3.486 + 3.507 3.523 3.556 3.623 3.638 3.658 3.688 3.730 + 3.738 3.790 3.804 3.820 3.848 3.884 3.900 3.915 + 3.934 3.967 3.998 4.032 4.055 4.076 4.108 4.118 + 4.154 4.181 4.195 4.254 4.263 4.310 4.316 4.361 + 4.376 4.463 4.468 4.676 4.704 4.740 4.771 4.819 + 4.843 4.870 4.895 4.925 4.963 5.033 5.107 5.117 + 5.180 5.213 5.259 5.304 5.338 5.355 5.372 5.433 + 5.515 5.552 5.665 5.741 5.770 5.792 5.824 5.876 + 6.034 6.067 6.142 6.722 12.046 12.775 13.388 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.146 0.166 0.177 0.216 + 0.259 0.291 0.308 0.350 0.364 0.369 0.421 0.449 + 0.468 0.484 0.503 0.513 0.527 0.534 0.548 0.586 + 0.596 0.620 0.634 0.670 0.763 0.787 0.818 0.867 + 0.870 0.939 0.975 1.010 1.024 1.049 1.095 1.100 + 1.123 1.165 1.191 1.201 1.217 1.228 1.250 1.308 + 1.321 1.327 1.341 1.364 1.414 1.425 1.457 1.494 + 1.563 1.577 1.598 1.622 1.688 1.749 1.840 1.876 + 2.234 2.257 2.327 2.336 2.410 2.434 2.482 2.544 + 2.602 2.662 2.670 2.677 2.791 2.817 2.837 2.853 + 2.885 2.922 2.942 2.975 3.000 3.002 3.049 3.074 + 3.098 3.130 3.145 3.204 3.222 3.259 3.273 3.316 + 3.318 3.333 3.351 3.396 3.430 3.439 3.474 3.486 + 3.507 3.523 3.556 3.623 3.638 3.658 3.688 3.730 + 3.738 3.790 3.804 3.820 3.848 3.884 3.900 3.915 + 3.934 3.967 3.998 4.032 4.055 4.076 4.108 4.118 + 4.154 4.181 4.195 4.254 4.263 4.310 4.316 4.361 + 4.376 4.463 4.468 4.676 4.704 4.740 4.771 4.819 + 4.843 4.870 4.895 4.925 4.963 5.033 5.107 5.117 + 5.180 5.213 5.259 5.304 5.338 5.355 5.372 5.433 + 5.515 5.552 5.665 5.741 5.770 5.792 5.824 5.876 + 6.034 6.067 6.142 6.722 12.046 12.775 13.388 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320752 0.000000 + 2 C -0.133695 0.000000 + 3 N -0.420313 0.000000 + 4 H 0.097950 0.000000 + 5 H 0.105884 0.000000 + 6 H 0.096240 0.000000 + 7 H 0.117152 0.000000 + 8 H 0.116355 0.000000 + 9 H 0.170740 0.000000 + 10 H 0.170439 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0525 Y -0.6574 Z 0.3345 + Tot 1.2852 + Quadrupole Moments (Debye-Ang) + XX -24.4001 XY 2.1652 YY -20.1620 + XZ -0.1459 YZ 0.1202 ZZ -19.1614 + Octopole Moments (Debye-Ang^2) + XXX 3.6746 XXY -3.4623 XYY -1.8303 + YYY -1.3375 XXZ -0.7842 XYZ 0.9130 + YYZ 0.7557 XZZ -1.9794 YZZ 0.5558 + ZZZ 2.3553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.9113 XXXY 19.7734 XXYY -36.5073 + XYYY 14.2353 YYYY -49.3140 XXXZ 18.1266 + XXYZ -0.4171 XYYZ 5.0294 YYYZ 1.0460 + XXZZ -36.2342 XYZZ 4.4622 YYZZ -19.7315 + XZZZ 13.9053 YZZZ 4.0293 ZZZZ -57.8943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001611 -0.0020396 0.0008362 0.0001473 0.0016270 -0.0012412 + 2 0.0025044 -0.0053274 0.0020739 -0.0004940 0.0016247 -0.0024242 + 3 0.0075636 -0.0050294 0.0013464 -0.0029033 -0.0017362 -0.0006584 + 7 8 9 10 + 1 0.0018555 -0.0010366 -0.0003212 0.0000116 + 2 0.0020915 0.0001304 -0.0001005 -0.0000789 + 3 -0.0012379 0.0028050 0.0000026 -0.0001523 + Max gradient component = 7.564E-03 + RMS gradient = 2.391E-03 + Gradient time: CPU 6.04 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2055753298 -0.3400367652 -0.1277776865 + 2 C -0.1236719658 0.3523370499 -0.4209036108 + 3 N -1.1910576458 0.1047194981 0.5464951630 + 4 H 1.0453348010 -1.4009259456 0.0723302433 + 5 H 1.7314377092 0.1167907999 0.7097161404 + 6 H 1.8593522591 -0.2969998272 -1.0000077661 + 7 H -0.4749482480 0.0897725472 -1.4187313835 + 8 H 0.0281612888 1.4334603636 -0.4281914935 + 9 H -1.3952400658 -0.8869370429 0.5952759713 + 10 H -0.8809466094 0.3762168550 1.4721521630 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151772680 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.021389 0.045011 0.072059 0.076061 0.081259 0.082446 + 0.114707 0.143438 0.159576 0.160000 0.198824 0.222339 + 0.295625 0.346814 0.347108 0.347320 0.348589 0.361425 + 0.372743 0.453830 0.457806 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00103190 + Step Taken. Stepsize is 0.213514 + + Maximum Tolerance Cnvgd? + Gradient 0.003560 0.000300 NO + Displacement 0.157654 0.001200 NO + Energy change -0.000551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.172595 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2019495165 -0.3430114484 -0.1385508076 + 2 C -0.1223544524 0.3587101237 -0.4203816655 + 3 N -1.1853931630 0.1066140780 0.5502238924 + 4 H 1.0418388566 -1.4058869562 0.0534969625 + 5 H 1.6933357809 0.0894103775 0.7310825590 + 6 H 1.8841963137 -0.2644860333 -0.9879923254 + 7 H -0.5024258766 0.0735755536 -1.4008956594 + 8 H 0.0447836264 1.4372309014 -0.4622730890 + 9 H -1.3770787277 -0.8869761262 0.6011127742 + 10 H -0.8748550211 0.3832170627 1.4745350993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9823269812 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524999 + N ( 3) 2.525070 1.461396 + H ( 4) 1.091889 2.166497 2.737692 + H ( 5) 1.088444 2.166823 2.884456 1.766206 + H ( 6) 1.092327 2.176419 3.453434 1.759847 1.765471 + H ( 7) 2.161471 1.089570 2.067463 2.586275 3.060548 2.445555 + H ( 8) 2.147811 1.092198 2.075819 3.056707 2.440992 2.560402 + H ( 9) 2.737588 2.041940 1.013190 2.533834 3.224542 3.680851 + H ( 10) 2.728108 2.039011 1.013555 2.982274 2.689730 3.754454 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743561 + H ( 9) 2.386570 2.924794 + H ( 10) 2.915936 2.389123 1.621261 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000044 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0806623205 3.48E-02 + 2 -134.9356385608 1.34E-02 + 3 -135.1003482485 3.99E-03 + 4 -135.1223894818 2.88E-03 + 5 -135.1520899257 2.88E-04 + 6 -135.1523923733 5.85E-05 + 7 -135.1524072057 8.43E-06 + 8 -135.1524075417 3.06E-06 + 9 -135.1524075781 8.74E-07 + 10 -135.1524075819 1.07E-07 + 11 -135.1524075820 2.63E-08 + 12 -135.1524075820 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.97 s + SCF energy in the final basis set = -135.1524075820 + Total energy in the final basis set = -135.1524075820 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.147 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.634 0.673 0.761 0.787 0.815 0.862 + 0.869 0.943 0.974 1.008 1.024 1.052 1.095 1.101 + 1.124 1.166 1.189 1.202 1.217 1.226 1.251 1.307 + 1.320 1.327 1.343 1.363 1.418 1.425 1.459 1.491 + 1.566 1.571 1.602 1.621 1.688 1.751 1.856 1.875 + 2.238 2.264 2.317 2.332 2.414 2.433 2.483 2.546 + 2.605 2.660 2.674 2.676 2.791 2.813 2.835 2.850 + 2.889 2.916 2.939 2.979 2.994 3.000 3.066 3.074 + 3.102 3.125 3.142 3.213 3.222 3.250 3.271 3.309 + 3.320 3.332 3.356 3.398 3.433 3.438 3.472 3.490 + 3.502 3.529 3.551 3.628 3.640 3.654 3.682 3.732 + 3.751 3.787 3.809 3.816 3.849 3.893 3.894 3.917 + 3.936 3.960 3.995 4.031 4.048 4.076 4.111 4.122 + 4.157 4.186 4.195 4.256 4.265 4.311 4.318 4.357 + 4.375 4.467 4.477 4.687 4.703 4.749 4.766 4.812 + 4.835 4.872 4.882 4.928 4.963 5.030 5.105 5.123 + 5.178 5.233 5.263 5.300 5.324 5.356 5.369 5.440 + 5.517 5.553 5.665 5.749 5.773 5.799 5.815 5.875 + 6.036 6.064 6.142 6.721 12.100 12.790 13.405 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.147 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.634 0.673 0.761 0.787 0.815 0.862 + 0.869 0.943 0.974 1.008 1.024 1.052 1.095 1.101 + 1.124 1.166 1.189 1.202 1.217 1.226 1.251 1.307 + 1.320 1.327 1.343 1.363 1.418 1.425 1.459 1.491 + 1.566 1.571 1.602 1.621 1.688 1.751 1.856 1.875 + 2.238 2.264 2.317 2.332 2.414 2.433 2.483 2.546 + 2.605 2.660 2.674 2.676 2.791 2.813 2.835 2.850 + 2.889 2.916 2.939 2.979 2.994 3.000 3.066 3.074 + 3.102 3.125 3.142 3.213 3.222 3.250 3.271 3.309 + 3.320 3.332 3.356 3.398 3.433 3.438 3.472 3.490 + 3.502 3.529 3.551 3.628 3.640 3.654 3.682 3.732 + 3.751 3.787 3.809 3.816 3.849 3.893 3.894 3.917 + 3.936 3.960 3.995 4.031 4.048 4.076 4.111 4.122 + 4.157 4.186 4.195 4.256 4.265 4.311 4.318 4.357 + 4.375 4.467 4.477 4.687 4.703 4.749 4.766 4.812 + 4.835 4.872 4.882 4.928 4.963 5.030 5.105 5.123 + 5.178 5.233 5.263 5.300 5.324 5.356 5.369 5.440 + 5.517 5.553 5.665 5.749 5.773 5.799 5.815 5.875 + 6.036 6.064 6.142 6.721 12.100 12.790 13.405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321657 0.000000 + 2 C -0.133729 0.000000 + 3 N -0.419524 0.000000 + 4 H 0.098340 0.000000 + 5 H 0.104427 0.000000 + 6 H 0.097965 0.000000 + 7 H 0.116385 0.000000 + 8 H 0.116800 0.000000 + 9 H 0.171767 0.000000 + 10 H 0.169226 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0590 Y -0.6505 Z 0.3420 + Tot 1.2890 + Quadrupole Moments (Debye-Ang) + XX -24.4085 XY 2.1681 YY -20.1368 + XZ -0.1509 YZ 0.0521 ZZ -19.2078 + Octopole Moments (Debye-Ang^2) + XXX 3.6595 XXY -3.4519 XYY -1.8486 + YYY -1.3673 XXZ -0.9487 XYZ 0.8193 + YYZ 0.7629 XZZ -1.9508 YZZ 0.5546 + ZZZ 2.5918 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.8394 XXXY 19.5925 XXYY -36.4321 + XYYY 14.3204 YYYY -49.4402 XXXZ 18.0040 + XXYZ -0.5333 XYYZ 5.0734 YYYZ 0.9416 + XXZZ -36.0504 XYZZ 4.5396 YYZZ -19.7487 + XZZZ 14.1699 YZZZ 4.0586 ZZZZ -58.4544 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004976 0.0002252 -0.0010401 0.0001945 -0.0002051 0.0003582 + 2 0.0015058 -0.0005744 -0.0016308 -0.0003592 0.0004842 -0.0012478 + 3 0.0031803 0.0003302 -0.0010450 -0.0000536 -0.0017458 -0.0012973 + 7 8 9 10 + 1 -0.0003528 0.0011131 -0.0001644 0.0003690 + 2 0.0010888 0.0005010 0.0001386 0.0000938 + 3 0.0006248 0.0002599 0.0001957 -0.0004492 + Max gradient component = 3.180E-03 + RMS gradient = 9.748E-04 + Gradient time: CPU 6.02 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2019495165 -0.3430114484 -0.1385508076 + 2 C -0.1223544524 0.3587101237 -0.4203816655 + 3 N -1.1853931630 0.1066140780 0.5502238924 + 4 H 1.0418388566 -1.4058869562 0.0534969625 + 5 H 1.6933357809 0.0894103775 0.7310825590 + 6 H 1.8841963137 -0.2644860333 -0.9879923254 + 7 H -0.5024258766 0.0735755536 -1.4008956594 + 8 H 0.0447836264 1.4372309014 -0.4622730890 + 9 H -1.3770787277 -0.8869761262 0.6011127742 + 10 H -0.8748550211 0.3832170627 1.4745350993 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152407582 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015488 0.045019 0.072104 0.075921 0.081264 0.082459 + 0.114709 0.148665 0.159958 0.160000 0.161503 0.204206 + 0.223249 0.296113 0.346818 0.347105 0.347363 0.348597 + 0.366430 0.377772 0.453968 0.457904 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00018191 + Step Taken. Stepsize is 0.092856 + + Maximum Tolerance Cnvgd? + Gradient 0.001746 0.000300 NO + Displacement 0.065259 0.001200 NO + Energy change -0.000635 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077986 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2009129342 -0.3447800883 -0.1451889468 + 2 C -0.1218630400 0.3618478005 -0.4219697962 + 3 N -1.1808767389 0.1083514511 0.5529339904 + 4 H 1.0358552715 -1.4070421399 0.0443766356 + 5 H 1.6790945403 0.0718348379 0.7414520423 + 6 H 1.8950365354 -0.2488487875 -0.9813620691 + 7 H -0.5066353577 0.0647481995 -1.3981531638 + 8 H 0.0417874486 1.4396485853 -0.4752707088 + 9 H -1.3668899929 -0.8863570539 0.6065347535 + 10 H -0.8724247475 0.3889947280 1.4770050034 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9947949350 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525014 + N ( 3) 2.523019 1.461577 + H ( 4) 1.091595 2.164893 2.732938 + H ( 5) 1.090118 2.163586 2.866410 1.756914 + H ( 6) 1.090961 2.180311 3.455850 1.769673 1.765661 + H ( 7) 2.157163 1.090528 2.064762 2.574167 3.058656 2.457659 + H ( 8) 2.153302 1.091456 2.079535 3.059714 2.456034 2.557672 + H ( 9) 2.729836 2.041061 1.013370 2.521967 3.195991 3.683476 + H ( 10) 2.732886 2.042103 1.013810 2.986588 2.674300 3.756229 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744371 + H ( 9) 2.379793 2.926598 + H ( 10) 2.916414 2.398132 1.621338 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800143986 3.48E-02 + 2 -134.9355923312 1.34E-02 + 3 -135.1003941011 3.99E-03 + 4 -135.1224590553 2.88E-03 + 5 -135.1522032883 2.89E-04 + 6 -135.1525070035 5.85E-05 + 7 -135.1525218231 8.43E-06 + 8 -135.1525221593 3.06E-06 + 9 -135.1525221957 8.75E-07 + 10 -135.1525221996 1.08E-07 + 11 -135.1525221996 2.66E-08 + 12 -135.1525221996 5.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 26.07 s + SCF energy in the final basis set = -135.1525221996 + Total energy in the final basis set = -135.1525221996 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.761 0.787 0.815 0.860 + 0.868 0.944 0.973 1.008 1.024 1.053 1.095 1.102 + 1.125 1.165 1.189 1.202 1.216 1.226 1.250 1.306 + 1.319 1.328 1.344 1.362 1.419 1.425 1.461 1.491 + 1.567 1.568 1.605 1.622 1.688 1.751 1.862 1.875 + 2.240 2.267 2.312 2.333 2.415 2.431 2.484 2.545 + 2.607 2.661 2.673 2.676 2.791 2.810 2.834 2.848 + 2.890 2.915 2.938 2.982 2.991 3.000 3.073 3.076 + 3.104 3.121 3.142 3.216 3.222 3.247 3.270 3.308 + 3.318 3.332 3.357 3.399 3.434 3.438 3.472 3.491 + 3.500 3.530 3.549 3.626 3.642 3.652 3.680 3.731 + 3.755 3.785 3.810 3.817 3.848 3.889 3.894 3.922 + 3.934 3.958 3.994 4.031 4.045 4.076 4.112 4.125 + 4.157 4.189 4.195 4.255 4.265 4.311 4.319 4.355 + 4.373 4.468 4.478 4.691 4.701 4.749 4.762 4.811 + 4.833 4.871 4.878 4.926 4.964 5.029 5.103 5.128 + 5.176 5.240 5.265 5.296 5.320 5.356 5.370 5.442 + 5.517 5.552 5.663 5.747 5.774 5.806 5.809 5.875 + 6.035 6.063 6.142 6.720 12.112 12.792 13.407 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.368 0.420 0.448 + 0.468 0.484 0.503 0.513 0.526 0.534 0.550 0.586 + 0.597 0.621 0.635 0.674 0.761 0.787 0.815 0.860 + 0.868 0.944 0.973 1.008 1.024 1.053 1.095 1.102 + 1.125 1.165 1.189 1.202 1.216 1.226 1.250 1.306 + 1.319 1.328 1.344 1.362 1.419 1.425 1.461 1.491 + 1.567 1.568 1.605 1.622 1.688 1.751 1.862 1.875 + 2.240 2.267 2.312 2.333 2.415 2.431 2.484 2.545 + 2.607 2.661 2.673 2.676 2.791 2.810 2.834 2.848 + 2.890 2.915 2.938 2.982 2.991 3.000 3.073 3.076 + 3.104 3.121 3.142 3.216 3.222 3.247 3.270 3.308 + 3.318 3.332 3.357 3.399 3.434 3.438 3.472 3.491 + 3.500 3.530 3.549 3.626 3.642 3.652 3.680 3.731 + 3.755 3.785 3.810 3.817 3.848 3.889 3.894 3.922 + 3.934 3.958 3.994 4.031 4.045 4.076 4.112 4.125 + 4.157 4.189 4.195 4.255 4.265 4.311 4.319 4.355 + 4.373 4.468 4.478 4.691 4.701 4.749 4.762 4.811 + 4.833 4.871 4.878 4.926 4.964 5.029 5.103 5.128 + 5.176 5.240 5.265 5.296 5.320 5.356 5.370 5.442 + 5.517 5.552 5.663 5.747 5.774 5.806 5.809 5.875 + 6.035 6.063 6.142 6.720 12.112 12.792 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321759 0.000000 + 2 C -0.133741 0.000000 + 3 N -0.419746 0.000000 + 4 H 0.098697 0.000000 + 5 H 0.102950 0.000000 + 6 H 0.098965 0.000000 + 7 H 0.115857 0.000000 + 8 H 0.117590 0.000000 + 9 H 0.171799 0.000000 + 10 H 0.169389 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0584 Y -0.6433 Z 0.3459 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.4197 XY 2.1523 YY -20.1254 + XZ -0.1658 YZ 0.0210 ZZ -19.2107 + Octopole Moments (Debye-Ang^2) + XXX 3.6417 XXY -3.4213 XYY -1.8958 + YYY -1.3634 XXZ -0.9897 XYZ 0.7617 + YYZ 0.7902 XZZ -1.9564 YZZ 0.5558 + ZZZ 2.7280 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.1360 XXXY 19.5638 XXYY -36.4087 + XYYY 14.3864 YYYY -49.5019 XXXZ 17.9564 + XXYZ -0.6056 XYYZ 5.1094 YYYZ 0.8796 + XXZZ -35.9792 XYZZ 4.5862 YYZZ -19.7867 + XZZZ 14.2701 YZZZ 4.0701 ZZZZ -58.7981 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003514 0.0009492 -0.0010838 -0.0000148 -0.0002736 0.0003209 + 2 -0.0002378 0.0017862 -0.0018494 0.0001098 0.0000829 -0.0004429 + 3 -0.0011101 0.0018463 -0.0012720 0.0016006 -0.0006596 -0.0006324 + 7 8 9 10 + 1 -0.0004477 0.0008155 -0.0000669 0.0001525 + 2 0.0003602 0.0002289 -0.0000576 0.0000196 + 3 0.0004264 -0.0002753 0.0002197 -0.0001435 + Max gradient component = 1.849E-03 + RMS gradient = 8.230E-04 + Gradient time: CPU 5.99 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2009129342 -0.3447800883 -0.1451889468 + 2 C -0.1218630400 0.3618478005 -0.4219697962 + 3 N -1.1808767389 0.1083514511 0.5529339904 + 4 H 1.0358552715 -1.4070421399 0.0443766356 + 5 H 1.6790945403 0.0718348379 0.7414520423 + 6 H 1.8950365354 -0.2488487875 -0.9813620691 + 7 H -0.5066353577 0.0647481995 -1.3981531638 + 8 H 0.0417874486 1.4396485853 -0.4752707088 + 9 H -1.3668899929 -0.8863570539 0.6065347535 + 10 H -0.8724247475 0.3889947280 1.4770050034 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152522200 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014621 0.045012 0.071991 0.074540 0.081207 0.082404 + 0.114745 0.139735 0.158737 0.159962 0.160000 0.160372 + 0.191431 0.221135 0.295651 0.346793 0.347111 0.347325 + 0.348606 0.353724 0.370346 0.454025 0.457086 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003250 + Step Taken. Stepsize is 0.028108 + + Maximum Tolerance Cnvgd? + Gradient 0.001173 0.000300 NO + Displacement 0.016148 0.001200 NO + Energy change -0.000115 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.027672 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2009257118 -0.3454916085 -0.1476782626 + 2 C -0.1219097471 0.3623865549 -0.4228514791 + 3 N -1.1788313910 0.1092704853 0.5538662406 + 4 H 1.0323826207 -1.4069886378 0.0418359437 + 5 H 1.6762995415 0.0649043840 0.7445969442 + 6 H 1.8982182634 -0.2437658546 -0.9790689533 + 7 H -0.5049775367 0.0612995753 -1.3990607395 + 8 H 0.0363683906 1.4403891762 -0.4772236535 + 9 H -1.3636410719 -0.8855286496 0.6084002557 + 10 H -0.8708379284 0.3919221075 1.4775414442 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0040316967 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525354 + N ( 3) 2.522344 1.461208 + H ( 4) 1.091375 2.163103 2.729594 + H ( 5) 1.091128 2.164483 2.861838 1.753560 + H ( 6) 1.089851 2.181219 3.455830 1.773416 1.765092 + H ( 7) 2.154424 1.091045 2.066471 2.568176 3.058309 2.458619 + H ( 8) 2.157351 1.090916 2.076471 3.060887 2.464585 2.560217 + H ( 9) 2.727691 2.040262 1.013289 2.516713 3.187964 3.683971 + H ( 10) 2.734469 2.042856 1.013868 2.986566 2.670591 3.755890 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744915 + H ( 9) 2.379850 2.923782 + H ( 10) 2.918562 2.396542 1.621771 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802928799 3.48E-02 + 2 -134.9356321333 1.34E-02 + 3 -135.1004200693 3.99E-03 + 4 -135.1224775498 2.88E-03 + 5 -135.1522216083 2.89E-04 + 6 -135.1525252628 5.84E-05 + 7 -135.1525400575 8.42E-06 + 8 -135.1525403933 3.06E-06 + 9 -135.1525404296 8.74E-07 + 10 -135.1525404335 1.08E-07 + 11 -135.1525404336 2.67E-08 + 12 -135.1525404336 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.24 s + SCF energy in the final basis set = -135.1525404336 + Total energy in the final basis set = -135.1525404336 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.635 0.674 0.761 0.787 0.815 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.094 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.333 2.415 2.430 2.484 2.545 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.222 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.651 3.680 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.894 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.157 4.190 4.194 4.255 4.265 4.311 4.319 4.355 + 4.372 4.468 4.478 4.693 4.701 4.750 4.761 4.811 + 4.834 4.871 4.878 4.925 4.964 5.029 5.101 5.131 + 5.175 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.807 5.809 5.875 + 6.035 6.063 6.143 6.720 12.115 12.797 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.291 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.635 0.674 0.761 0.787 0.815 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.094 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.333 2.415 2.430 2.484 2.545 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.222 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.651 3.680 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.894 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.157 4.190 4.194 4.255 4.265 4.311 4.319 4.355 + 4.372 4.468 4.478 4.693 4.701 4.750 4.761 4.811 + 4.834 4.871 4.878 4.925 4.964 5.029 5.101 5.131 + 5.175 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.807 5.809 5.875 + 6.035 6.063 6.143 6.720 12.115 12.797 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321688 0.000000 + 2 C -0.133847 0.000000 + 3 N -0.419888 0.000000 + 4 H 0.098792 0.000000 + 5 H 0.102266 0.000000 + 6 H 0.099401 0.000000 + 7 H 0.115643 0.000000 + 8 H 0.117958 0.000000 + 9 H 0.171665 0.000000 + 10 H 0.169697 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0563 Y -0.6402 Z 0.3474 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -24.4218 XY 2.1428 YY -20.1238 + XZ -0.1712 YZ 0.0149 ZZ -19.2081 + Octopole Moments (Debye-Ang^2) + XXX 3.6280 XXY -3.4031 XYY -1.9267 + YYY -1.3499 XXZ -0.9946 XYZ 0.7391 + YYZ 0.8089 XZZ -1.9587 YZZ 0.5584 + ZZZ 2.7728 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.8269 XXXY 19.5883 XXYY -36.4069 + XYYY 14.4209 YYYY -49.5145 XXXZ 17.9327 + XXYZ -0.6372 XYYZ 5.1255 YYYZ 0.8526 + XXZZ -35.9609 XYZZ 4.6054 YYZZ -19.8038 + XZZZ 14.2905 YZZZ 4.0664 ZZZZ -58.9081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000476 0.0008889 -0.0007679 -0.0002141 -0.0000610 0.0000654 + 2 -0.0011205 0.0022574 -0.0014856 0.0003857 -0.0000573 -0.0000801 + 3 -0.0031246 0.0021170 -0.0011358 0.0022412 -0.0000873 -0.0000759 + 7 8 9 10 + 1 -0.0001436 0.0001940 0.0000373 0.0000486 + 2 0.0000669 0.0000130 -0.0000068 0.0000274 + 3 0.0000982 -0.0001017 0.0000724 -0.0000034 + Max gradient component = 3.125E-03 + RMS gradient = 1.014E-03 + Gradient time: CPU 6.04 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2009257118 -0.3454916085 -0.1476782626 + 2 C -0.1219097471 0.3623865549 -0.4228514791 + 3 N -1.1788313910 0.1092704853 0.5538662406 + 4 H 1.0323826207 -1.4069886378 0.0418359437 + 5 H 1.6762995415 0.0649043840 0.7445969442 + 6 H 1.8982182634 -0.2437658546 -0.9790689533 + 7 H -0.5049775367 0.0612995753 -1.3990607395 + 8 H 0.0363683906 1.4403891762 -0.4772236535 + 9 H -1.3636410719 -0.8855286496 0.6084002557 + 10 H -0.8708379284 0.3919221075 1.4775414442 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152540434 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016051 0.044599 0.069473 0.073476 0.081085 0.082332 + 0.114805 0.124648 0.157098 0.159995 0.160033 0.160490 + 0.188015 0.220790 0.295518 0.346093 0.346990 0.347139 + 0.348222 0.349776 0.369530 0.454092 0.456580 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000151 + Step Taken. Stepsize is 0.004458 + + Maximum Tolerance Cnvgd? + Gradient 0.000236 0.000300 YES + Displacement 0.002163 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004341 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0044800388 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525420 + N ( 3) 2.522235 1.461146 + H ( 4) 1.091347 2.162563 2.728716 + H ( 5) 1.091288 2.165055 2.862046 1.753505 + H ( 6) 1.089680 2.181052 3.455540 1.773712 1.765040 + H ( 7) 2.153969 1.091116 2.067521 2.567441 3.058394 2.457514 + H ( 8) 2.157931 1.090870 2.075305 3.060793 2.465519 2.561126 + H ( 9) 2.728453 2.040517 1.013247 2.516752 3.188990 3.684486 + H ( 10) 2.734460 2.043028 1.013852 2.985795 2.670860 3.755702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745092 + H ( 9) 2.380920 2.923098 + H ( 10) 2.919497 2.395519 1.621947 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802915720 3.48E-02 + 2 -134.9356529556 1.34E-02 + 3 -135.1004276989 3.99E-03 + 4 -135.1224787115 2.88E-03 + 5 -135.1522226503 2.89E-04 + 6 -135.1525261394 5.84E-05 + 7 -135.1525409305 8.42E-06 + 8 -135.1525412661 3.06E-06 + 9 -135.1525413025 8.75E-07 + 10 -135.1525413063 1.08E-07 + 11 -135.1525413064 2.67E-08 + 12 -135.1525413064 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.29 s + SCF energy in the final basis set = -135.1525413064 + Total energy in the final basis set = -135.1525413064 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321615 0.000000 + 2 C -0.133838 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.098769 0.000000 + 5 H 0.102205 0.000000 + 6 H 0.099417 0.000000 + 7 H 0.115639 0.000000 + 8 H 0.117981 0.000000 + 9 H 0.171659 0.000000 + 10 H 0.169803 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0545 Y -0.6401 Z 0.3472 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4192 XY 2.1434 YY -20.1258 + XZ -0.1716 YZ 0.0157 ZZ -19.2057 + Octopole Moments (Debye-Ang^2) + XXX 3.6111 XXY -3.4030 XYY -1.9332 + YYY -1.3456 XXZ -0.9905 XYZ 0.7391 + YYZ 0.8114 XZZ -1.9603 YZZ 0.5586 + ZZZ 2.7734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.7868 XXXY 19.5985 XXYY -36.4067 + XYYY 14.4213 YYYY -49.5097 XXXZ 17.9312 + XXYZ -0.6416 XYYZ 5.1284 YYYZ 0.8518 + XXZZ -35.9622 XYZZ 4.6057 YYZZ -19.8075 + XZZZ 14.2883 YZZZ 4.0658 ZZZZ -58.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000167 0.0008012 -0.0006320 -0.0002730 0.0000147 -0.0000070 + 2 -0.0012039 0.0021613 -0.0013866 0.0004197 -0.0000517 -0.0000393 + 3 -0.0033008 0.0019732 -0.0010230 0.0022775 -0.0000036 0.0000024 + 7 8 9 10 + 1 -0.0000179 0.0000614 0.0000181 0.0000179 + 2 0.0000502 -0.0000006 0.0000168 0.0000340 + 3 -0.0000034 0.0000032 0.0000499 0.0000246 + Max gradient component = 3.301E-03 + RMS gradient = 1.006E-03 + Gradient time: CPU 5.97 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152541306 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015586 0.036851 0.065797 0.074393 0.080879 0.082202 + 0.114854 0.133093 0.157513 0.159995 0.160124 0.160914 + 0.190810 0.221108 0.295299 0.346632 0.347131 0.347291 + 0.348478 0.353893 0.369204 0.453769 0.456655 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002101 + + Maximum Tolerance Cnvgd? + Gradient 0.000045 0.000300 YES + Displacement 0.001281 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525420 + N ( 3) 2.522235 1.461146 + H ( 4) 1.091347 2.162563 2.728716 + H ( 5) 1.091288 2.165055 2.862046 1.753505 + H ( 6) 1.089680 2.181052 3.455540 1.773712 1.765040 + H ( 7) 2.153969 1.091116 2.067521 2.567441 3.058394 2.457514 + H ( 8) 2.157931 1.090870 2.075305 3.060793 2.465519 2.561126 + H ( 9) 2.728453 2.040517 1.013247 2.516752 3.188990 3.684486 + H ( 10) 2.734460 2.043028 1.013852 2.985795 2.670860 3.755702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745092 + H ( 9) 2.380920 2.923098 + H ( 10) 2.919497 2.395519 1.621947 + + Final energy is -135.152541306401 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090870 +H 1 1.091116 2 106.216704 +N 1 1.461146 2 107.940406 3 114.836014 0 +H 4 1.013247 1 109.781285 2 -178.535036 0 +H 4 1.013852 1 109.954576 2 64.873638 0 +C 1 1.525420 2 110.027372 3 -118.664430 0 +H 7 1.089680 1 111.950195 2 66.330219 0 +H 7 1.091288 1 110.567658 2 -54.207100 0 +H 7 1.091347 1 110.366123 2 -172.285566 0 +$end + +PES scan, value: 50.0000 energy: -135.1525413064 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525420 + N ( 3) 2.522235 1.461146 + H ( 4) 1.091347 2.162563 2.728716 + H ( 5) 1.091288 2.165055 2.862046 1.753505 + H ( 6) 1.089680 2.181052 3.455540 1.773712 1.765040 + H ( 7) 2.153969 1.091116 2.067521 2.567441 3.058394 2.457514 + H ( 8) 2.157931 1.090870 2.075305 3.060793 2.465519 2.561126 + H ( 9) 2.728453 2.040517 1.013247 2.516752 3.188990 3.684486 + H ( 10) 2.734460 2.043028 1.013852 2.985795 2.670860 3.755702 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745092 + H ( 9) 2.380920 2.923098 + H ( 10) 2.919497 2.395519 1.621947 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802915765 3.48E-02 + 2 -134.9356529602 1.34E-02 + 3 -135.1004277034 3.99E-03 + 4 -135.1224787160 2.88E-03 + 5 -135.1522226548 2.89E-04 + 6 -135.1525261439 5.84E-05 + 7 -135.1525409350 8.42E-06 + 8 -135.1525412707 3.06E-06 + 9 -135.1525413070 8.75E-07 + 10 -135.1525413108 1.08E-07 + 11 -135.1525413109 2.67E-08 + 12 -135.1525413109 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.35 s + SCF energy in the final basis set = -135.1525413109 + Total energy in the final basis set = -135.1525413109 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.477 -0.474 -0.423 -0.398 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.149 0.162 0.178 0.214 + 0.259 0.292 0.304 0.354 0.365 0.369 0.419 0.447 + 0.468 0.484 0.502 0.513 0.526 0.534 0.550 0.586 + 0.597 0.620 0.636 0.674 0.761 0.787 0.816 0.860 + 0.867 0.945 0.973 1.008 1.024 1.054 1.095 1.103 + 1.126 1.164 1.189 1.202 1.215 1.225 1.250 1.306 + 1.319 1.328 1.344 1.361 1.419 1.425 1.461 1.491 + 1.565 1.569 1.605 1.622 1.688 1.751 1.864 1.874 + 2.241 2.268 2.310 2.334 2.415 2.430 2.484 2.544 + 2.607 2.662 2.673 2.675 2.791 2.809 2.834 2.848 + 2.891 2.915 2.938 2.982 2.990 3.001 3.073 3.078 + 3.104 3.120 3.143 3.217 3.221 3.247 3.270 3.308 + 3.317 3.332 3.357 3.400 3.433 3.439 3.472 3.492 + 3.500 3.530 3.549 3.625 3.643 3.652 3.681 3.730 + 3.756 3.785 3.811 3.817 3.848 3.888 3.893 3.924 + 3.934 3.958 3.994 4.032 4.045 4.076 4.114 4.126 + 4.156 4.190 4.194 4.255 4.265 4.311 4.320 4.355 + 4.372 4.467 4.478 4.693 4.701 4.750 4.760 4.811 + 4.835 4.872 4.878 4.924 4.964 5.029 5.101 5.131 + 5.176 5.241 5.265 5.295 5.320 5.355 5.371 5.441 + 5.517 5.552 5.664 5.746 5.774 5.806 5.809 5.876 + 6.035 6.063 6.143 6.720 12.115 12.798 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321615 0.000000 + 2 C -0.133838 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.098769 0.000000 + 5 H 0.102205 0.000000 + 6 H 0.099417 0.000000 + 7 H 0.115639 0.000000 + 8 H 0.117981 0.000000 + 9 H 0.171659 0.000000 + 10 H 0.169803 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0545 Y -0.6401 Z 0.3472 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4192 XY 2.1434 YY -20.1258 + XZ -0.1716 YZ 0.0157 ZZ -19.2057 + Octopole Moments (Debye-Ang^2) + XXX 3.6111 XXY -3.4030 XYY -1.9332 + YYY -1.3456 XXZ -0.9905 XYZ 0.7391 + YYZ 0.8114 XZZ -1.9603 YZZ 0.5586 + ZZZ 2.7734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.7868 XXXY 19.5985 XXYY -36.4067 + XYYY 14.4213 YYYY -49.5097 XXXZ 17.9312 + XXYZ -0.6416 XYYZ 5.1284 YYYZ 0.8518 + XXZZ -35.9622 XYZZ 4.6057 YYZZ -19.8075 + XZZZ 14.2883 YZZZ 4.0658 ZZZZ -58.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000167 0.0008012 -0.0006320 -0.0002730 0.0000147 -0.0000070 + 2 -0.0012039 0.0021613 -0.0013866 0.0004197 -0.0000517 -0.0000393 + 3 -0.0033008 0.0019732 -0.0010230 0.0022775 -0.0000036 0.0000024 + 7 8 9 10 + 1 -0.0000179 0.0000614 0.0000181 0.0000179 + 2 0.0000502 -0.0000006 0.0000168 0.0000340 + 3 -0.0000034 0.0000032 0.0000499 0.0000246 + Max gradient component = 3.301E-03 + RMS gradient = 1.006E-03 + Gradient time: CPU 6.02 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010848907 -0.3454536591 -0.1477980231 + 2 C -0.1219270207 0.3622022146 -0.4230619763 + 3 N -1.1784827333 0.1092897901 0.5540120043 + 4 H 1.0318280555 -1.4067423709 0.0420881328 + 5 H 1.6768661704 0.0647370809 0.7445505123 + 6 H 1.8981133342 -0.2437268075 -0.9791851011 + 7 H -0.5038863805 0.0610449245 -1.3997630188 + 8 H 0.0351628963 1.4403736108 -0.4766038735 + 9 H -1.3642829143 -0.8852868218 0.6084581624 + 10 H -0.8704794451 0.3919595711 1.4776609215 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152541311 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 50.000 60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054144 0.072149 0.076076 0.081278 + 0.082628 0.114237 0.135849 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220073 0.298504 0.346574 0.346642 + 0.346840 0.347123 0.348497 0.368212 0.453336 0.454332 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01489856 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01512110 + Step Taken. Stepsize is 0.171956 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.282736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992612350 -0.3476185034 -0.1266355638 + 2 C -0.1308512993 0.3325583757 -0.4350690112 + 3 N -1.1796987668 0.1268345133 0.5611184598 + 4 H 1.0614313042 -1.4273200405 -0.0473362163 + 5 H 1.6678548775 0.0456223941 0.7770634199 + 6 H 1.8921188089 -0.2071905272 -0.9558811044 + 7 H -0.4773051800 0.0406279187 -1.4276707073 + 8 H 0.0082463969 1.4140955806 -0.4658168021 + 9 H -1.3803600684 -0.8624557012 0.6486198821 + 10 H -0.8567004549 0.4332435227 1.4719653837 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9843984302 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525441 + N ( 3) 2.521421 1.461093 + H ( 4) 1.091348 2.160798 2.794330 + H ( 5) 1.091279 2.187908 2.856885 1.793584 + H ( 6) 1.089688 2.157541 3.442227 1.733266 1.765589 + H ( 7) 2.157383 1.091106 2.110941 2.535331 3.076132 2.428615 + H ( 8) 2.153415 1.090879 2.030480 3.059079 2.484305 2.533319 + H ( 9) 2.742357 2.040518 1.013221 2.601110 3.183193 3.703095 + H ( 10) 2.718869 2.042982 1.013833 3.073956 2.646983 3.722983 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745662 + H ( 9) 2.437632 2.890135 + H ( 10) 2.950589 2.337777 1.622021 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17838 function pairs ( 22340 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0814316014 3.48E-02 + 2 -134.9351269957 1.34E-02 + 3 -135.0997199699 3.99E-03 + 4 -135.1217062209 2.88E-03 + 5 -135.1514955910 2.87E-04 + 6 -135.1517955330 5.87E-05 + 7 -135.1518104481 8.42E-06 + 8 -135.1518107842 2.98E-06 + 9 -135.1518108185 8.84E-07 + 10 -135.1518108224 1.09E-07 + 11 -135.1518108225 2.77E-08 + 12 -135.1518108225 6.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.43 s + SCF energy in the final basis set = -135.1518108225 + Total energy in the final basis set = -135.1518108225 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.162 0.178 0.214 + 0.259 0.289 0.306 0.355 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.787 0.811 0.859 + 0.862 0.949 0.970 1.007 1.028 1.056 1.094 1.102 + 1.124 1.180 1.187 1.201 1.205 1.216 1.249 1.313 + 1.321 1.337 1.344 1.361 1.421 1.426 1.453 1.495 + 1.564 1.581 1.601 1.619 1.689 1.752 1.847 1.876 + 2.237 2.279 2.312 2.331 2.414 2.437 2.480 2.545 + 2.602 2.658 2.674 2.678 2.790 2.813 2.834 2.848 + 2.892 2.916 2.940 2.980 2.994 3.002 3.069 3.076 + 3.104 3.124 3.141 3.212 3.219 3.245 3.274 3.306 + 3.316 3.329 3.361 3.391 3.431 3.444 3.475 3.485 + 3.507 3.523 3.558 3.629 3.640 3.652 3.691 3.736 + 3.754 3.787 3.810 3.826 3.844 3.871 3.904 3.919 + 3.933 3.960 3.990 4.016 4.050 4.075 4.115 4.124 + 4.148 4.186 4.203 4.249 4.267 4.304 4.322 4.356 + 4.372 4.463 4.477 4.678 4.709 4.740 4.772 4.818 + 4.830 4.863 4.885 4.935 4.974 5.032 5.101 5.118 + 5.190 5.234 5.254 5.307 5.337 5.354 5.377 5.439 + 5.517 5.556 5.663 5.731 5.778 5.792 5.828 5.879 + 6.031 6.065 6.152 6.717 12.113 12.824 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.162 0.178 0.214 + 0.259 0.289 0.306 0.355 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.787 0.811 0.859 + 0.862 0.949 0.970 1.007 1.028 1.056 1.094 1.102 + 1.124 1.180 1.187 1.201 1.205 1.216 1.249 1.313 + 1.321 1.337 1.344 1.361 1.421 1.426 1.453 1.495 + 1.564 1.581 1.601 1.619 1.689 1.752 1.847 1.876 + 2.237 2.279 2.312 2.331 2.414 2.437 2.480 2.545 + 2.602 2.658 2.674 2.678 2.790 2.813 2.834 2.848 + 2.892 2.916 2.940 2.980 2.994 3.002 3.069 3.076 + 3.104 3.124 3.141 3.212 3.219 3.245 3.274 3.306 + 3.316 3.329 3.361 3.391 3.431 3.444 3.475 3.485 + 3.507 3.523 3.558 3.629 3.640 3.652 3.691 3.736 + 3.754 3.787 3.810 3.826 3.844 3.871 3.904 3.919 + 3.933 3.960 3.990 4.016 4.050 4.075 4.115 4.124 + 4.148 4.186 4.203 4.249 4.267 4.304 4.322 4.356 + 4.372 4.463 4.477 4.678 4.709 4.740 4.772 4.818 + 4.830 4.863 4.885 4.935 4.974 5.032 5.101 5.118 + 5.190 5.234 5.254 5.307 5.337 5.354 5.377 5.439 + 5.517 5.556 5.663 5.731 5.778 5.792 5.828 5.879 + 6.031 6.065 6.152 6.717 12.113 12.824 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321621 0.000000 + 2 C -0.137152 0.000000 + 3 N -0.418520 0.000000 + 4 H 0.100376 0.000000 + 5 H 0.104735 0.000000 + 6 H 0.096594 0.000000 + 7 H 0.118628 0.000000 + 8 H 0.117019 0.000000 + 9 H 0.168654 0.000000 + 10 H 0.171287 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0607 Y -0.6422 Z 0.3340 + Tot 1.2842 + Quadrupole Moments (Debye-Ang) + XX -24.4460 XY 2.1172 YY -20.1885 + XZ -0.1384 YZ 0.1793 ZZ -19.1024 + Octopole Moments (Debye-Ang^2) + XXX 3.6999 XXY -3.4006 XYY -1.7985 + YYY -1.2729 XXZ -0.8197 XYZ 0.8881 + YYZ 0.6870 XZZ -1.9543 YZZ 0.6713 + ZZZ 2.4716 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.0124 XXXY 20.4440 XXYY -36.3899 + XYYY 14.6988 YYYY -49.0188 XXXZ 18.1369 + XXYZ -0.8459 XYYZ 4.8748 YYYZ 0.8111 + XXZZ -36.1894 XYZZ 4.8364 YYZZ -19.7996 + XZZZ 14.3290 YZZZ 3.6695 ZZZZ -59.3404 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002416 -0.0037653 0.0032535 0.0003079 0.0026102 -0.0023517 + 2 0.0016968 -0.0088827 0.0059543 -0.0001786 0.0024584 -0.0026898 + 3 0.0090618 -0.0084664 0.0031906 -0.0048251 -0.0002719 -0.0003970 + 7 8 9 10 + 1 0.0035136 -0.0032070 0.0005884 -0.0007079 + 2 0.0020616 -0.0004685 0.0002678 -0.0002193 + 3 -0.0027390 0.0042931 -0.0008984 0.0010523 + Max gradient component = 9.062E-03 + RMS gradient = 3.702E-03 + Gradient time: CPU 5.98 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992612350 -0.3476185034 -0.1266355638 + 2 C -0.1308512993 0.3325583757 -0.4350690112 + 3 N -1.1796987668 0.1268345133 0.5611184598 + 4 H 1.0614313042 -1.4273200405 -0.0473362163 + 5 H 1.6678548775 0.0456223941 0.7770634199 + 6 H 1.8921188089 -0.2071905272 -0.9558811044 + 7 H -0.4773051800 0.0406279187 -1.4276707073 + 8 H 0.0082463969 1.4140955806 -0.4658168021 + 9 H -1.3803600684 -0.8624557012 0.6486198821 + 10 H -0.8567004549 0.4332435227 1.4719653837 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151810823 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 59.852 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951159 0.045015 0.063678 0.072158 0.076167 0.081307 + 0.082652 0.114253 0.144046 0.160000 0.165480 0.220318 + 0.298568 0.346575 0.346792 0.347006 0.347677 0.350128 + 0.368492 0.453459 0.454411 1.054323 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007406 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075243 + Step Taken. Stepsize is 0.090078 + + Maximum Tolerance Cnvgd? + Gradient 0.009906 0.000300 NO + Displacement 0.065170 0.001200 NO + Energy change 0.000730 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078011 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1996347492 -0.3473989082 -0.1294844464 + 2 C -0.1303706811 0.3337594368 -0.4333679249 + 3 N -1.1815726336 0.1253048962 0.5610694064 + 4 H 1.0678004199 -1.4285949646 -0.0567956941 + 5 H 1.6545665730 0.0372294526 0.7822996819 + 6 H 1.9031527191 -0.1931658985 -0.9496322562 + 7 H -0.4935725045 0.0354807191 -1.4169713680 + 8 H 0.0229316740 1.4140274127 -0.4795445184 + 9 H -1.3863250237 -0.8629650758 0.6548123448 + 10 H -0.8522484390 0.4347204625 1.4679725155 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9641660564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524873 + N ( 3) 2.523977 1.461980 + H ( 4) 1.091627 2.164097 2.802863 + H ( 5) 1.089152 2.179858 2.846118 1.788020 + H ( 6) 1.091498 2.163191 3.449518 1.738176 1.764785 + H ( 7) 2.161289 1.090120 2.096201 2.536036 3.074296 2.452545 + H ( 8) 2.147043 1.092068 2.048051 3.057935 2.479931 2.517793 + H ( 9) 2.751021 2.047854 1.013602 2.617070 3.173897 3.720690 + H ( 10) 2.715475 2.036270 1.013245 3.079521 2.629119 3.719044 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745261 + H ( 9) 2.428271 2.908172 + H ( 10) 2.934441 2.349001 1.621868 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803934869 3.48E-02 + 2 -134.9355071163 1.34E-02 + 3 -135.1002350558 3.99E-03 + 4 -135.1222498228 2.88E-03 + 5 -135.1520296575 2.88E-04 + 6 -135.1523306855 5.86E-05 + 7 -135.1523455879 8.43E-06 + 8 -135.1523459248 3.01E-06 + 9 -135.1523459597 8.81E-07 + 10 -135.1523459635 1.08E-07 + 11 -135.1523459636 2.70E-08 + 12 -135.1523459637 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.89 s + SCF energy in the final basis set = -135.1523459637 + Total energy in the final basis set = -135.1523459637 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.178 0.214 + 0.259 0.290 0.306 0.356 0.361 0.368 0.423 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.788 0.810 0.858 + 0.862 0.950 0.970 1.006 1.028 1.056 1.094 1.102 + 1.123 1.182 1.185 1.202 1.206 1.217 1.250 1.312 + 1.320 1.337 1.344 1.360 1.422 1.425 1.455 1.494 + 1.564 1.580 1.602 1.619 1.689 1.753 1.854 1.876 + 2.238 2.282 2.306 2.329 2.414 2.438 2.480 2.545 + 2.603 2.662 2.672 2.677 2.790 2.813 2.833 2.847 + 2.893 2.914 2.939 2.982 2.993 3.001 3.073 3.077 + 3.104 3.120 3.143 3.215 3.219 3.241 3.274 3.306 + 3.316 3.333 3.356 3.392 3.432 3.443 3.475 3.486 + 3.504 3.524 3.557 3.630 3.640 3.652 3.688 3.736 + 3.759 3.785 3.813 3.823 3.844 3.875 3.904 3.919 + 3.931 3.957 3.990 4.016 4.049 4.075 4.118 4.124 + 4.147 4.183 4.203 4.251 4.268 4.304 4.322 4.358 + 4.370 4.466 4.479 4.683 4.705 4.746 4.771 4.814 + 4.825 4.863 4.884 4.937 4.969 5.031 5.098 5.120 + 5.188 5.239 5.256 5.305 5.333 5.353 5.374 5.440 + 5.518 5.556 5.663 5.742 5.778 5.788 5.825 5.879 + 6.032 6.063 6.148 6.717 12.124 12.819 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.420 -0.400 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.178 0.214 + 0.259 0.290 0.306 0.356 0.361 0.368 0.423 0.447 + 0.468 0.483 0.502 0.512 0.528 0.535 0.550 0.586 + 0.595 0.625 0.639 0.675 0.760 0.788 0.810 0.858 + 0.862 0.950 0.970 1.006 1.028 1.056 1.094 1.102 + 1.123 1.182 1.185 1.202 1.206 1.217 1.250 1.312 + 1.320 1.337 1.344 1.360 1.422 1.425 1.455 1.494 + 1.564 1.580 1.602 1.619 1.689 1.753 1.854 1.876 + 2.238 2.282 2.306 2.329 2.414 2.438 2.480 2.545 + 2.603 2.662 2.672 2.677 2.790 2.813 2.833 2.847 + 2.893 2.914 2.939 2.982 2.993 3.001 3.073 3.077 + 3.104 3.120 3.143 3.215 3.219 3.241 3.274 3.306 + 3.316 3.333 3.356 3.392 3.432 3.443 3.475 3.486 + 3.504 3.524 3.557 3.630 3.640 3.652 3.688 3.736 + 3.759 3.785 3.813 3.823 3.844 3.875 3.904 3.919 + 3.931 3.957 3.990 4.016 4.049 4.075 4.118 4.124 + 4.147 4.183 4.203 4.251 4.268 4.304 4.322 4.358 + 4.370 4.466 4.479 4.683 4.705 4.746 4.771 4.814 + 4.825 4.863 4.884 4.937 4.969 5.031 5.098 5.120 + 5.188 5.239 5.256 5.305 5.333 5.353 5.374 5.440 + 5.518 5.556 5.663 5.742 5.778 5.788 5.825 5.879 + 6.032 6.063 6.148 6.717 12.124 12.819 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322103 0.000000 + 2 C -0.136616 0.000000 + 3 N -0.418423 0.000000 + 4 H 0.100833 0.000000 + 5 H 0.104693 0.000000 + 6 H 0.096715 0.000000 + 7 H 0.118305 0.000000 + 8 H 0.116717 0.000000 + 9 H 0.169915 0.000000 + 10 H 0.169965 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0618 Y -0.6443 Z 0.3376 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -24.4081 XY 2.1567 YY -20.1800 + XZ -0.1380 YZ 0.1409 ZZ -19.1472 + Octopole Moments (Debye-Ang^2) + XXX 3.6748 XXY -3.4596 XYY -1.7732 + YYY -1.2812 XXZ -0.8691 XYZ 0.8870 + YYZ 0.6736 XZZ -1.9380 YZZ 0.6580 + ZZZ 2.5220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -180.1476 XXXY 20.4334 XXYY -36.3995 + XYYY 14.6747 YYYY -48.9967 XXXZ 18.0819 + XXYZ -0.9307 XYYZ 4.8680 YYYZ 0.7985 + XXZZ -36.2212 XYZZ 4.8740 YYZZ -19.7462 + XZZZ 14.5327 YZZZ 3.6573 ZZZZ -59.5158 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003983 -0.0022675 0.0011847 0.0004443 0.0015050 -0.0010194 + 2 0.0025149 -0.0064546 0.0029766 -0.0003424 0.0017602 -0.0023602 + 3 0.0092983 -0.0058277 0.0019224 -0.0041948 -0.0013108 -0.0011178 + 7 8 9 10 + 1 0.0017996 -0.0010120 -0.0003082 0.0000719 + 2 0.0018551 0.0002170 -0.0000771 -0.0000896 + 3 -0.0013139 0.0026812 0.0000289 -0.0001658 + Max gradient component = 9.298E-03 + RMS gradient = 2.813E-03 + Gradient time: CPU 5.98 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1996347492 -0.3473989082 -0.1294844464 + 2 C -0.1303706811 0.3337594368 -0.4333679249 + 3 N -1.1815726336 0.1253048962 0.5610694064 + 4 H 1.0678004199 -1.4285949646 -0.0567956941 + 5 H 1.6545665730 0.0372294526 0.7822996819 + 6 H 1.9031527191 -0.1931658985 -0.9496322562 + 7 H -0.4935725045 0.0354807191 -1.4169713680 + 8 H 0.0229316740 1.4140274127 -0.4795445184 + 9 H -1.3863250237 -0.8629650758 0.6548123448 + 10 H -0.8522484390 0.4347204625 1.4679725155 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152345964 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022820 0.045023 0.072145 0.076241 0.081368 0.082631 + 0.114297 0.141594 0.159524 0.160000 0.195469 0.224666 + 0.298398 0.346575 0.346798 0.347010 0.347924 0.359235 + 0.375007 0.453899 0.457758 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00090001 + Step Taken. Stepsize is 0.193769 + + Maximum Tolerance Cnvgd? + Gradient 0.003455 0.000300 NO + Displacement 0.142899 0.001200 NO + Energy change -0.000535 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.155165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1975333508 -0.3500958270 -0.1396313824 + 2 C -0.1293002429 0.3394002808 -0.4324159087 + 3 N -1.1775275135 0.1273728383 0.5638928726 + 4 H 1.0703417574 -1.4324011842 -0.0739817101 + 5 H 1.6219062204 0.0095513526 0.7957204332 + 6 H 1.9236793768 -0.1633421987 -0.9339054631 + 7 H -0.5192779723 0.0217030721 -1.3990460692 + 8 H 0.0375644752 1.4161938932 -0.5103140877 + 9 H -1.3707861658 -0.8625604626 0.6601668546 + 10 H -0.8501364329 0.4425757683 1.4698722013 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0017224226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523685 + N ( 3) 2.522665 1.461632 + H ( 4) 1.091729 2.169538 2.809394 + H ( 5) 1.088265 2.164219 2.811486 1.771957 + H ( 6) 1.092262 2.172318 3.456212 1.754470 1.764246 + H ( 7) 2.161435 1.089673 2.073062 2.529250 3.066238 2.493720 + H ( 8) 2.145393 1.092427 2.071576 3.061292 2.488877 2.496356 + H ( 9) 2.738350 2.044440 1.013206 2.612049 3.120122 3.726054 + H ( 10) 2.722459 2.036897 1.013576 3.096330 2.598651 3.720126 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744856 + H ( 9) 2.397362 2.923388 + H ( 10) 2.918440 2.378462 1.621752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0820759140 3.48E-02 + 2 -134.9359647497 1.34E-02 + 3 -135.1007037104 4.00E-03 + 4 -135.1227805159 2.88E-03 + 5 -135.1525672926 2.88E-04 + 6 -135.1528686301 5.86E-05 + 7 -135.1528835056 8.43E-06 + 8 -135.1528838420 3.03E-06 + 9 -135.1528838774 8.76E-07 + 10 -135.1528838813 1.07E-07 + 11 -135.1528838814 2.62E-08 + 12 -135.1528838814 5.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.29 s + SCF energy in the final basis set = -135.1528838814 + Total energy in the final basis set = -135.1528838814 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.290 0.304 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.512 0.527 0.534 0.551 0.586 + 0.596 0.625 0.638 0.676 0.760 0.788 0.810 0.856 + 0.863 0.951 0.970 1.006 1.027 1.057 1.094 1.103 + 1.124 1.182 1.183 1.203 1.208 1.218 1.251 1.309 + 1.320 1.335 1.345 1.358 1.423 1.424 1.459 1.493 + 1.566 1.575 1.605 1.619 1.689 1.753 1.864 1.875 + 2.242 2.286 2.295 2.328 2.414 2.437 2.482 2.545 + 2.605 2.663 2.673 2.675 2.790 2.811 2.832 2.845 + 2.893 2.912 2.938 2.987 2.989 2.997 3.073 3.089 + 3.103 3.113 3.145 3.219 3.225 3.234 3.273 3.306 + 3.316 3.333 3.356 3.395 3.435 3.440 3.474 3.491 + 3.500 3.528 3.554 3.633 3.639 3.650 3.685 3.736 + 3.768 3.776 3.816 3.820 3.845 3.888 3.896 3.920 + 3.929 3.955 3.990 4.017 4.046 4.077 4.122 4.126 + 4.148 4.185 4.201 4.253 4.271 4.306 4.322 4.358 + 4.367 4.470 4.482 4.692 4.703 4.754 4.765 4.811 + 4.823 4.868 4.879 4.933 4.965 5.029 5.098 5.124 + 5.186 5.251 5.259 5.306 5.316 5.353 5.372 5.442 + 5.520 5.555 5.663 5.748 5.777 5.797 5.818 5.878 + 6.035 6.062 6.146 6.717 12.143 12.820 13.413 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.421 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.290 0.304 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.512 0.527 0.534 0.551 0.586 + 0.596 0.625 0.638 0.676 0.760 0.788 0.810 0.856 + 0.863 0.951 0.970 1.006 1.027 1.057 1.094 1.103 + 1.124 1.182 1.183 1.203 1.208 1.218 1.251 1.309 + 1.320 1.335 1.345 1.358 1.423 1.424 1.459 1.493 + 1.566 1.575 1.605 1.619 1.689 1.753 1.864 1.875 + 2.242 2.286 2.295 2.328 2.414 2.437 2.482 2.545 + 2.605 2.663 2.673 2.675 2.790 2.811 2.832 2.845 + 2.893 2.912 2.938 2.987 2.989 2.997 3.073 3.089 + 3.103 3.113 3.145 3.219 3.225 3.234 3.273 3.306 + 3.316 3.333 3.356 3.395 3.435 3.440 3.474 3.491 + 3.500 3.528 3.554 3.633 3.639 3.650 3.685 3.736 + 3.768 3.776 3.816 3.820 3.845 3.888 3.896 3.920 + 3.929 3.955 3.990 4.017 4.046 4.077 4.122 4.126 + 4.148 4.185 4.201 4.253 4.271 4.306 4.322 4.358 + 4.367 4.470 4.482 4.692 4.703 4.754 4.765 4.811 + 4.823 4.868 4.879 4.933 4.965 5.029 5.098 5.124 + 5.186 5.251 5.259 5.306 5.316 5.353 5.372 5.442 + 5.520 5.555 5.663 5.748 5.777 5.797 5.818 5.878 + 6.035 6.062 6.146 6.717 12.143 12.820 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322455 0.000000 + 2 C -0.135821 0.000000 + 3 N -0.418129 0.000000 + 4 H 0.101888 0.000000 + 5 H 0.102917 0.000000 + 6 H 0.097431 0.000000 + 7 H 0.117424 0.000000 + 8 H 0.116788 0.000000 + 9 H 0.170860 0.000000 + 10 H 0.169097 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0662 Y -0.6374 Z 0.3480 + Tot 1.2900 + Quadrupole Moments (Debye-Ang) + XX -24.4074 XY 2.1603 YY -20.1426 + XZ -0.1496 YZ 0.0742 ZZ -19.2004 + Octopole Moments (Debye-Ang^2) + XXX 3.6903 XXY -3.4340 XYY -1.7681 + YYY -1.3274 XXZ -0.9872 XYZ 0.7853 + YYZ 0.6814 XZZ -1.9577 YZZ 0.6604 + ZZZ 2.7541 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.4018 XXXY 20.3695 XXYY -36.3339 + XYYY 14.7436 YYYY -49.1083 XXXZ 18.0123 + XXYZ -1.0471 XYYZ 4.9032 YYYZ 0.7097 + XXZZ -36.1508 XYZZ 4.9403 YYZZ -19.7230 + XZZZ 14.7745 YZZZ 3.6599 ZZZZ -59.9710 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008665 -0.0001337 -0.0006579 0.0006246 -0.0002099 0.0004150 + 2 0.0014357 -0.0019095 -0.0003833 -0.0003882 0.0004748 -0.0008199 + 3 0.0049921 -0.0010382 -0.0002101 -0.0016264 -0.0015384 -0.0011721 + 7 8 9 10 + 1 -0.0002794 0.0009212 -0.0001879 0.0003743 + 2 0.0009233 0.0004498 0.0001402 0.0000771 + 3 0.0004311 0.0002876 0.0002095 -0.0003351 + Max gradient component = 4.992E-03 + RMS gradient = 1.208E-03 + Gradient time: CPU 6.03 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1975333508 -0.3500958270 -0.1396313824 + 2 C -0.1293002429 0.3394002808 -0.4324159087 + 3 N -1.1775275135 0.1273728383 0.5638928726 + 4 H 1.0703417574 -1.4324011842 -0.0739817101 + 5 H 1.6219062204 0.0095513526 0.7957204332 + 6 H 1.9236793768 -0.1633421987 -0.9339054631 + 7 H -0.5192779723 0.0217030721 -1.3990460692 + 8 H 0.0375644752 1.4161938932 -0.5103140877 + 9 H -1.3707861658 -0.8625604626 0.6601668546 + 10 H -0.8501364329 0.4425757683 1.4698722013 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152883881 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017371 0.045027 0.072176 0.076070 0.081372 0.082762 + 0.114305 0.146011 0.159983 0.160000 0.161613 0.199422 + 0.226525 0.298656 0.346576 0.346801 0.347065 0.347932 + 0.363882 0.378713 0.453962 0.457759 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011906 + Step Taken. Stepsize is 0.068850 + + Maximum Tolerance Cnvgd? + Gradient 0.001447 0.000300 NO + Displacement 0.048165 0.001200 NO + Energy change -0.000538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1970988250 -0.3507286411 -0.1443492883 + 2 C -0.1290120358 0.3421796890 -0.4336613322 + 3 N -1.1738375902 0.1286052940 0.5658355385 + 4 H 1.0647529216 -1.4322744837 -0.0810180558 + 5 H 1.6123567392 -0.0045828298 0.8020501064 + 6 H 1.9312568269 -0.1528262243 -0.9266974152 + 7 H -0.5220479041 0.0150626360 -1.3966861381 + 8 H 0.0340577204 1.4181911944 -0.5206239478 + 9 H -1.3611215824 -0.8624854521 0.6636983762 + 10 H -0.8495070674 0.4472563504 1.4718098968 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0114552173 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523940 + N ( 3) 2.521004 1.461598 + H ( 4) 1.091452 2.167515 2.804648 + H ( 5) 1.089921 2.163237 2.799360 1.765781 + H ( 6) 1.090973 2.175505 3.456656 1.761531 1.764155 + H ( 7) 2.158151 1.090367 2.071042 2.518671 3.064394 2.503554 + H ( 8) 2.150192 1.091767 2.074232 3.062799 2.502954 2.496469 + H ( 9) 2.731177 2.042917 1.013367 2.600794 3.097856 3.724611 + H ( 10) 2.727150 2.039847 1.013666 3.099726 2.591044 3.720966 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745138 + H ( 9) 2.391510 2.924146 + H ( 10) 2.919296 2.386041 1.621794 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0815516591 3.48E-02 + 2 -134.9359742706 1.34E-02 + 3 -135.1007528952 4.00E-03 + 4 -135.1228378620 2.88E-03 + 5 -135.1526414895 2.88E-04 + 6 -135.1529434782 5.86E-05 + 7 -135.1529583362 8.42E-06 + 8 -135.1529586723 3.03E-06 + 9 -135.1529587078 8.76E-07 + 10 -135.1529587117 1.07E-07 + 11 -135.1529587118 2.63E-08 + 12 -135.1529587118 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.45 s + SCF energy in the final basis set = -135.1529587118 + Total energy in the final basis set = -135.1529587118 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.304 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.309 + 1.320 1.334 1.344 1.358 1.423 1.424 1.460 1.493 + 1.568 1.571 1.606 1.620 1.689 1.753 1.867 1.874 + 2.244 2.285 2.294 2.329 2.415 2.436 2.482 2.544 + 2.606 2.663 2.674 2.674 2.790 2.810 2.833 2.844 + 2.892 2.913 2.938 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.272 3.306 + 3.315 3.333 3.357 3.396 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.639 3.649 3.684 3.736 + 3.769 3.774 3.817 3.819 3.845 3.891 3.892 3.923 + 3.928 3.956 3.990 4.019 4.045 4.078 4.122 4.128 + 4.148 4.186 4.199 4.254 4.271 4.306 4.323 4.357 + 4.366 4.470 4.482 4.694 4.702 4.755 4.761 4.812 + 4.824 4.871 4.877 4.930 4.965 5.029 5.097 5.127 + 5.183 5.253 5.261 5.307 5.310 5.353 5.372 5.442 + 5.520 5.555 5.662 5.747 5.777 5.802 5.814 5.878 + 6.035 6.061 6.145 6.717 12.144 12.817 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.304 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.309 + 1.320 1.334 1.344 1.358 1.423 1.424 1.460 1.493 + 1.568 1.571 1.606 1.620 1.689 1.753 1.867 1.874 + 2.244 2.285 2.294 2.329 2.415 2.436 2.482 2.544 + 2.606 2.663 2.674 2.674 2.790 2.810 2.833 2.844 + 2.892 2.913 2.938 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.272 3.306 + 3.315 3.333 3.357 3.396 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.639 3.649 3.684 3.736 + 3.769 3.774 3.817 3.819 3.845 3.891 3.892 3.923 + 3.928 3.956 3.990 4.019 4.045 4.078 4.122 4.128 + 4.148 4.186 4.199 4.254 4.271 4.306 4.323 4.357 + 4.366 4.470 4.482 4.694 4.702 4.755 4.761 4.812 + 4.824 4.871 4.877 4.930 4.965 5.029 5.097 5.127 + 5.183 5.253 5.261 5.307 5.310 5.353 5.372 5.442 + 5.520 5.555 5.662 5.747 5.777 5.802 5.814 5.878 + 6.035 6.061 6.145 6.717 12.144 12.817 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322441 0.000000 + 2 C -0.135523 0.000000 + 3 N -0.418392 0.000000 + 4 H 0.102227 0.000000 + 5 H 0.101608 0.000000 + 6 H 0.098114 0.000000 + 7 H 0.116998 0.000000 + 8 H 0.117189 0.000000 + 9 H 0.170838 0.000000 + 10 H 0.169382 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0659 Y -0.6307 Z 0.3510 + Tot 1.2873 + Quadrupole Moments (Debye-Ang) + XX -24.4197 XY 2.1458 YY -20.1266 + XZ -0.1594 YZ 0.0529 ZZ -19.2048 + Octopole Moments (Debye-Ang^2) + XXX 3.6948 XXY -3.3903 XYY -1.8069 + YYY -1.3375 XXZ -1.0096 XYZ 0.7355 + YYZ 0.6994 XZZ -1.9801 YZZ 0.6589 + ZZZ 2.8597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.8610 XXXY 20.3463 XXYY -36.3098 + XYYY 14.7808 YYYY -49.1577 XXXZ 17.9863 + XXYZ -1.0892 XYYZ 4.9215 YYYZ 0.6754 + XXZZ -36.1185 XYZZ 4.9598 YYZZ -19.7388 + XZZZ 14.8240 YZZZ 3.6760 ZZZZ -60.2122 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005418 0.0002538 -0.0005016 0.0002954 -0.0001581 0.0002814 + 2 0.0002959 -0.0002455 -0.0003738 -0.0001430 0.0001190 -0.0001495 + 3 0.0015031 -0.0000599 -0.0002436 -0.0004571 -0.0005499 -0.0004118 + 7 8 9 10 + 1 -0.0003260 0.0006404 -0.0000563 0.0001128 + 2 0.0003586 0.0001750 -0.0000320 -0.0000046 + 3 0.0002778 -0.0001222 0.0001583 -0.0000947 + Max gradient component = 1.503E-03 + RMS gradient = 4.069E-04 + Gradient time: CPU 6.05 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1970988250 -0.3507286411 -0.1443492883 + 2 C -0.1290120358 0.3421796890 -0.4336613322 + 3 N -1.1738375902 0.1286052940 0.5658355385 + 4 H 1.0647529216 -1.4322744837 -0.0810180558 + 5 H 1.6123567392 -0.0045828298 0.8020501064 + 6 H 1.9312568269 -0.1528262243 -0.9266974152 + 7 H -0.5220479041 0.0150626360 -1.3966861381 + 8 H 0.0340577204 1.4181911944 -0.5206239478 + 9 H -1.3611215824 -0.8624854521 0.6636983762 + 10 H -0.8495070674 0.4472563504 1.4718098968 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152958712 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016487 0.044995 0.072075 0.075371 0.081273 0.082313 + 0.114347 0.136185 0.157748 0.159985 0.160000 0.160313 + 0.187892 0.221908 0.298249 0.346580 0.346786 0.347006 + 0.347969 0.351339 0.371027 0.454037 0.457145 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002073 + Step Taken. Stepsize is 0.021129 + + Maximum Tolerance Cnvgd? + Gradient 0.000925 0.000300 NO + Displacement 0.011902 0.001200 NO + Energy change -0.000075 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.023183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1972475477 -0.3506081057 -0.1458977228 + 2 C -0.1290380233 0.3430754565 -0.4343647652 + 3 N -1.1719331136 0.1291068592 0.5665145099 + 4 H 1.0606075947 -1.4315419540 -0.0831593437 + 5 H 1.6104020568 -0.0100372086 0.8044274985 + 6 H 1.9337202149 -0.1502187383 -0.9242956646 + 7 H -0.5204154583 0.0122720790 -1.3972247625 + 8 H 0.0290732856 1.4192987048 -0.5225985146 + 9 H -1.3572921888 -0.8622774097 0.6647540815 + 10 H -0.8483750625 0.4493278497 1.4722024241 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0213692328 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524285 + N ( 3) 2.520054 1.461223 + H ( 4) 1.091341 2.165149 2.800346 + H ( 5) 1.090781 2.164474 2.795953 1.763735 + H ( 6) 1.090161 2.176774 3.456244 1.763980 1.764276 + H ( 7) 2.155891 1.090737 2.072293 2.512171 3.064009 2.504565 + H ( 8) 2.153858 1.091348 2.071999 3.063407 2.510896 2.500485 + H ( 9) 2.728486 2.041947 1.013337 2.594162 3.090798 3.723287 + H ( 10) 2.728134 2.040523 1.013658 3.098554 2.588923 3.720580 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745461 + H ( 9) 2.391016 2.921884 + H ( 10) 2.920991 2.385370 1.622121 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817666876 3.48E-02 + 2 -134.9360145414 1.34E-02 + 3 -135.1007754046 4.00E-03 + 4 -135.1228525612 2.88E-03 + 5 -135.1526532960 2.88E-04 + 6 -135.1529550385 5.85E-05 + 7 -135.1529698769 8.41E-06 + 8 -135.1529702124 3.02E-06 + 9 -135.1529702479 8.76E-07 + 10 -135.1529702517 1.07E-07 + 11 -135.1529702518 2.63E-08 + 12 -135.1529702518 5.36E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.47 s + SCF energy in the final basis set = -135.1529702518 + Total energy in the final basis set = -135.1529702518 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.362 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.570 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.437 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.990 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.470 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.306 5.309 5.353 5.373 5.442 + 5.519 5.555 5.662 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.819 13.415 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.359 0.362 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.570 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.437 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.990 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.470 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.306 5.309 5.353 5.373 5.442 + 5.519 5.555 5.662 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.819 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322333 0.000000 + 2 C -0.135547 0.000000 + 3 N -0.418478 0.000000 + 4 H 0.102206 0.000000 + 5 H 0.101084 0.000000 + 6 H 0.098449 0.000000 + 7 H 0.116842 0.000000 + 8 H 0.117402 0.000000 + 9 H 0.170720 0.000000 + 10 H 0.169655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0646 Y -0.6280 Z 0.3517 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.4255 XY 2.1365 YY -20.1223 + XZ -0.1617 YZ 0.0504 ZZ -19.2033 + Octopole Moments (Debye-Ang^2) + XXX 3.6872 XXY -3.3698 XYY -1.8364 + YYY -1.3360 XXZ -1.0141 XYZ 0.7186 + YYZ 0.7100 XZZ -1.9852 YZZ 0.6556 + ZZZ 2.8916 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5913 XXXY 20.3423 XXYY -36.3035 + XYYY 14.7964 YYYY -49.1710 XXXZ 17.9649 + XXYZ -1.1022 XYYZ 4.9278 YYYZ 0.6648 + XXZZ -36.1047 XYZZ 4.9637 YYZZ -19.7480 + XZZZ 14.8232 YZZZ 3.6837 ZZZZ -60.2905 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001682 0.0001099 -0.0001526 0.0000320 -0.0000042 0.0000753 + 2 -0.0001358 0.0000716 -0.0000451 -0.0000117 -0.0000181 0.0000432 + 3 0.0000328 0.0001213 -0.0001141 -0.0000507 -0.0000379 0.0000020 + 7 8 9 10 + 1 -0.0000812 0.0001448 0.0000382 0.0000060 + 2 0.0001175 0.0000129 -0.0000259 -0.0000086 + 3 0.0000403 -0.0000066 0.0000184 -0.0000055 + Max gradient component = 1.682E-04 + RMS gradient = 7.679E-05 + Gradient time: CPU 5.97 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1972475477 -0.3506081057 -0.1458977228 + 2 C -0.1290380233 0.3430754565 -0.4343647652 + 3 N -1.1719331136 0.1291068592 0.5665145099 + 4 H 1.0606075947 -1.4315419540 -0.0831593437 + 5 H 1.6104020568 -0.0100372086 0.8044274985 + 6 H 1.9337202149 -0.1502187383 -0.9242956646 + 7 H -0.5204154583 0.0122720790 -1.3972247625 + 8 H 0.0290732856 1.4192987048 -0.5225985146 + 9 H -1.3572921888 -0.8622774097 0.6647540815 + 10 H -0.8483750625 0.4493278497 1.4722024241 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152970252 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017699 0.044148 0.070758 0.074908 0.079542 0.081585 + 0.114380 0.123923 0.156379 0.159986 0.160080 0.160471 + 0.186905 0.220902 0.298107 0.346411 0.346806 0.346935 + 0.347713 0.350411 0.370562 0.454067 0.456800 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003589 + + Maximum Tolerance Cnvgd? + Gradient 0.000164 0.000300 YES + Displacement 0.001970 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003599 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0223513309 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524343 + N ( 3) 2.519859 1.461187 + H ( 4) 1.091360 2.164494 2.799236 + H ( 5) 1.090846 2.164911 2.795896 1.763668 + H ( 6) 1.090043 2.176833 3.456064 1.764011 1.764518 + H ( 7) 2.155500 1.090778 2.072943 2.511024 3.064048 2.503833 + H ( 8) 2.154435 1.091326 2.071300 3.063337 2.511938 2.501640 + H ( 9) 2.728911 2.042138 1.013308 2.593595 3.091275 3.723495 + H ( 10) 2.727922 2.040658 1.013651 3.097535 2.588805 3.720476 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745615 + H ( 9) 2.391508 2.921496 + H ( 10) 2.921591 2.384947 1.622236 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817540394 3.48E-02 + 2 -134.9360272783 1.34E-02 + 3 -135.1007799378 4.00E-03 + 4 -135.1228522300 2.88E-03 + 5 -135.1526539437 2.88E-04 + 6 -135.1529556007 5.85E-05 + 7 -135.1529704365 8.41E-06 + 8 -135.1529707720 3.02E-06 + 9 -135.1529708073 8.76E-07 + 10 -135.1529708112 1.07E-07 + 11 -135.1529708113 2.63E-08 + 12 -135.1529708113 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.68 s + SCF energy in the final basis set = -135.1529708113 + Total energy in the final basis set = -135.1529708113 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322262 0.000000 + 2 C -0.135554 0.000000 + 3 N -0.418565 0.000000 + 4 H 0.102138 0.000000 + 5 H 0.101068 0.000000 + 6 H 0.098467 0.000000 + 7 H 0.116847 0.000000 + 8 H 0.117420 0.000000 + 9 H 0.170721 0.000000 + 10 H 0.169720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0633 Y -0.6282 Z 0.3512 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.4241 XY 2.1366 YY -20.1238 + XZ -0.1614 YZ 0.0512 ZZ -19.2013 + Octopole Moments (Debye-Ang^2) + XXX 3.6720 XXY -3.3715 XYY -1.8429 + YYY -1.3361 XXZ -1.0128 XYZ 0.7194 + YYZ 0.7100 XZZ -1.9853 YZZ 0.6532 + ZZZ 2.8914 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5514 XXXY 20.3410 XXYY -36.3029 + XYYY 14.7940 YYYY -49.1683 XXXZ 17.9610 + XXYZ -1.1033 XYYZ 4.9292 YYYZ 0.6660 + XXZZ -36.1030 XYZZ 4.9619 YYZZ -19.7509 + XZZZ 14.8191 YZZZ 3.6867 ZZZZ -60.2948 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000623 0.0000429 -0.0000532 -0.0000247 0.0000160 0.0000169 + 2 -0.0000939 0.0000227 0.0000051 -0.0000070 -0.0000411 0.0000240 + 3 -0.0000442 0.0000230 -0.0000485 -0.0000427 0.0000210 0.0000322 + 7 8 9 10 + 1 0.0000027 0.0000528 0.0000221 -0.0000133 + 2 0.0000932 0.0000124 -0.0000112 -0.0000042 + 3 -0.0000197 0.0000556 0.0000067 0.0000166 + Max gradient component = 9.391E-05 + RMS gradient = 3.905E-05 + Gradient time: CPU 6.04 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152970811 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017352 0.029155 0.068893 0.075959 0.077716 0.081562 + 0.114444 0.140276 0.158347 0.159986 0.160012 0.161674 + 0.190427 0.222994 0.297904 0.346320 0.346790 0.347174 + 0.347491 0.357383 0.369898 0.453848 0.457058 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002789 + + Maximum Tolerance Cnvgd? + Gradient 0.000040 0.000300 YES + Displacement 0.001735 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524343 + N ( 3) 2.519859 1.461187 + H ( 4) 1.091360 2.164494 2.799236 + H ( 5) 1.090846 2.164911 2.795896 1.763668 + H ( 6) 1.090043 2.176833 3.456064 1.764011 1.764518 + H ( 7) 2.155500 1.090778 2.072943 2.511024 3.064048 2.503833 + H ( 8) 2.154435 1.091326 2.071300 3.063337 2.511938 2.501640 + H ( 9) 2.728911 2.042138 1.013308 2.593595 3.091275 3.723495 + H ( 10) 2.727922 2.040658 1.013651 3.097535 2.588805 3.720476 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745615 + H ( 9) 2.391508 2.921496 + H ( 10) 2.921591 2.384947 1.622236 + + Final energy is -135.152970811287 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090778 +H 1 1.091326 2 106.254207 +N 1 1.461187 2 107.757989 3 -115.090531 0 +H 4 1.013308 1 109.910485 2 -64.804731 0 +H 4 1.013651 1 109.764993 2 178.593396 0 +C 1 1.524343 2 109.915558 3 118.744290 0 +H 7 1.090043 1 111.663736 2 -58.327428 0 +H 7 1.090846 1 110.658421 2 -178.682680 0 +H 7 1.091360 1 110.594332 2 61.879857 0 +$end + +PES scan, value: 60.0000 energy: -135.1529708113 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524343 + N ( 3) 2.519859 1.461187 + H ( 4) 1.091360 2.164494 2.799236 + H ( 5) 1.090846 2.164911 2.795896 1.763668 + H ( 6) 1.090043 2.176833 3.456064 1.764011 1.764518 + H ( 7) 2.155500 1.090778 2.072943 2.511024 3.064048 2.503833 + H ( 8) 2.154435 1.091326 2.071300 3.063337 2.511938 2.501640 + H ( 9) 2.728911 2.042138 1.013308 2.593595 3.091275 3.723495 + H ( 10) 2.727922 2.040658 1.013651 3.097535 2.588805 3.720476 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745615 + H ( 9) 2.391508 2.921496 + H ( 10) 2.921591 2.384947 1.622236 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000048 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817540442 3.48E-02 + 2 -134.9360272831 1.34E-02 + 3 -135.1007799426 4.00E-03 + 4 -135.1228522348 2.88E-03 + 5 -135.1526539485 2.88E-04 + 6 -135.1529556055 5.85E-05 + 7 -135.1529704413 8.41E-06 + 8 -135.1529707768 3.02E-06 + 9 -135.1529708122 8.76E-07 + 10 -135.1529708160 1.07E-07 + 11 -135.1529708161 2.63E-08 + 12 -135.1529708161 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.60 s + SCF energy in the final basis set = -135.1529708161 + Total energy in the final basis set = -135.1529708161 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.359 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.251 1.308 + 1.321 1.333 1.344 1.358 1.423 1.424 1.461 1.493 + 1.568 1.569 1.606 1.620 1.689 1.753 1.868 1.874 + 2.245 2.284 2.294 2.330 2.415 2.435 2.483 2.544 + 2.607 2.664 2.673 2.674 2.791 2.809 2.833 2.844 + 2.892 2.914 2.937 2.988 2.990 2.995 3.074 3.091 + 3.103 3.113 3.146 3.219 3.226 3.234 3.271 3.305 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.632 3.640 3.648 3.683 3.736 + 3.768 3.774 3.817 3.818 3.845 3.891 3.892 3.924 + 3.927 3.956 3.989 4.019 4.044 4.079 4.122 4.129 + 4.148 4.187 4.198 4.254 4.271 4.307 4.323 4.356 + 4.366 4.469 4.482 4.694 4.702 4.756 4.760 4.812 + 4.825 4.873 4.876 4.928 4.965 5.029 5.096 5.129 + 5.183 5.254 5.262 5.305 5.309 5.353 5.373 5.442 + 5.519 5.555 5.663 5.747 5.776 5.803 5.813 5.878 + 6.035 6.062 6.146 6.717 12.145 12.820 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322262 0.000000 + 2 C -0.135554 0.000000 + 3 N -0.418565 0.000000 + 4 H 0.102138 0.000000 + 5 H 0.101068 0.000000 + 6 H 0.098467 0.000000 + 7 H 0.116847 0.000000 + 8 H 0.117420 0.000000 + 9 H 0.170721 0.000000 + 10 H 0.169720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0633 Y -0.6282 Z 0.3512 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -24.4241 XY 2.1366 YY -20.1238 + XZ -0.1614 YZ 0.0512 ZZ -19.2013 + Octopole Moments (Debye-Ang^2) + XXX 3.6720 XXY -3.3715 XYY -1.8429 + YYY -1.3361 XXZ -1.0128 XYZ 0.7194 + YYZ 0.7100 XZZ -1.9853 YZZ 0.6532 + ZZZ 2.8914 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5514 XXXY 20.3410 XXYY -36.3029 + XYYY 14.7940 YYYY -49.1683 XXXZ 17.9610 + XXYZ -1.1033 XYYZ 4.9292 YYYZ 0.6660 + XXZZ -36.1030 XYZZ 4.9619 YYZZ -19.7509 + XZZZ 14.8191 YZZZ 3.6867 ZZZZ -60.2948 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000623 0.0000429 -0.0000532 -0.0000247 0.0000160 0.0000169 + 2 -0.0000939 0.0000227 0.0000051 -0.0000070 -0.0000411 0.0000240 + 3 -0.0000442 0.0000230 -0.0000485 -0.0000427 0.0000210 0.0000322 + 7 8 9 10 + 1 0.0000027 0.0000528 0.0000221 -0.0000133 + 2 0.0000932 0.0000124 -0.0000112 -0.0000042 + 3 -0.0000197 0.0000556 0.0000067 0.0000166 + Max gradient component = 9.391E-05 + RMS gradient = 3.905E-05 + Gradient time: CPU 6.04 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1974162140 -0.3503520695 -0.1458987130 + 2 C -0.1290126631 0.3431211807 -0.4345212553 + 3 N -1.1715763773 0.1290833937 0.5666366134 + 4 H 1.0598355673 -1.4311802153 -0.0830560111 + 5 H 1.6106889590 -0.0102144870 0.8046049887 + 6 H 1.9337417913 -0.1504957575 -0.9244068469 + 7 H -0.5195970331 0.0119289777 -1.3976168314 + 8 H 0.0280411001 1.4195049227 -0.5224064443 + 9 H -1.3575716368 -0.8621723047 0.6646771283 + 10 H -0.8479690683 0.4491738921 1.4723451121 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152970816 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 60.000 70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054152 0.072182 0.076087 0.081304 + 0.082720 0.114097 0.135752 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220068 0.299521 0.346559 0.346599 + 0.347150 0.347228 0.348077 0.368161 0.453667 0.454230 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01567866 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01435382 + Step Taken. Stepsize is 0.171949 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171945 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.285031 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1940823418 -0.3558650797 -0.1247625502 + 2 C -0.1381901656 0.3121086069 -0.4449678004 + 3 N -1.1734261633 0.1478890003 0.5730197721 + 4 H 1.0977938807 -1.4419493215 -0.1721610925 + 5 H 1.6024611308 -0.0342992677 0.8342480771 + 6 H 1.9224380806 -0.1160183338 -0.8994698105 + 7 H -0.4941120367 -0.0091679359 -1.4246976938 + 8 H 0.0034562664 1.3922975492 -0.5093253851 + 9 H -1.3761904769 -0.8362982055 0.7034729958 + 10 H -0.8343160047 0.4897005205 1.4650012282 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0029710951 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524359 + N ( 3) 2.519080 1.461157 + H ( 4) 1.091374 2.163053 2.870770 + H ( 5) 1.090816 2.187752 2.794098 1.802506 + H ( 6) 1.090046 2.153150 3.438350 1.722530 1.764891 + H ( 7) 2.158710 1.090766 2.115895 2.481104 3.082059 2.475277 + H ( 8) 2.149779 1.091336 2.026099 3.056830 2.529266 2.471785 + H ( 9) 2.742826 2.042156 1.013290 2.693352 3.087502 3.737537 + H ( 10) 2.712329 2.040616 1.013638 3.185062 2.571052 3.682025 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746306 + H ( 9) 2.447717 2.888069 + H ( 10) 2.952113 2.326910 1.622290 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2594 shell pairs + There are 17838 function pairs ( 22340 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0833956082 3.48E-02 + 2 -134.9347726634 1.34E-02 + 3 -135.0992980740 3.99E-03 + 4 -135.1212826768 2.89E-03 + 5 -135.1511106606 2.86E-04 + 6 -135.1514079330 5.89E-05 + 7 -135.1514229395 8.43E-06 + 8 -135.1514232770 2.95E-06 + 9 -135.1514233104 8.88E-07 + 10 -135.1514233143 1.10E-07 + 11 -135.1514233144 2.78E-08 + 12 -135.1514233144 5.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.31 s + SCF energy in the final basis set = -135.1514233144 + Total energy in the final basis set = -135.1514233144 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.303 + -- Virtual -- + 0.066 0.104 0.110 0.120 0.150 0.160 0.177 0.215 + 0.259 0.289 0.308 0.354 0.362 0.368 0.425 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.550 0.586 + 0.595 0.628 0.640 0.674 0.758 0.785 0.811 0.856 + 0.864 0.951 0.970 1.006 1.030 1.056 1.093 1.103 + 1.124 1.175 1.189 1.197 1.211 1.218 1.248 1.313 + 1.320 1.337 1.348 1.364 1.420 1.426 1.450 1.497 + 1.563 1.586 1.602 1.620 1.690 1.753 1.849 1.872 + 2.234 2.288 2.308 2.329 2.415 2.440 2.481 2.545 + 2.601 2.653 2.679 2.681 2.789 2.811 2.830 2.852 + 2.898 2.906 2.940 2.981 2.990 3.009 3.073 3.090 + 3.098 3.113 3.141 3.218 3.226 3.230 3.273 3.303 + 3.321 3.330 3.366 3.388 3.430 3.444 3.472 3.490 + 3.499 3.528 3.561 3.626 3.646 3.652 3.690 3.734 + 3.762 3.790 3.816 3.818 3.843 3.870 3.907 3.921 + 3.934 3.953 3.994 4.014 4.050 4.068 4.114 4.119 + 4.153 4.186 4.209 4.246 4.267 4.304 4.322 4.351 + 4.379 4.464 4.481 4.683 4.705 4.742 4.772 4.816 + 4.823 4.859 4.877 4.948 4.980 5.027 5.102 5.118 + 5.189 5.248 5.255 5.298 5.345 5.356 5.379 5.442 + 5.516 5.555 5.664 5.734 5.778 5.791 5.832 5.880 + 6.030 6.066 6.154 6.717 12.132 12.845 13.392 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.303 + -- Virtual -- + 0.066 0.104 0.110 0.120 0.150 0.160 0.177 0.215 + 0.259 0.289 0.308 0.354 0.362 0.368 0.425 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.550 0.586 + 0.595 0.628 0.640 0.674 0.758 0.785 0.811 0.856 + 0.864 0.951 0.970 1.006 1.030 1.056 1.093 1.103 + 1.124 1.175 1.189 1.197 1.211 1.218 1.248 1.313 + 1.320 1.337 1.348 1.364 1.420 1.426 1.450 1.497 + 1.563 1.586 1.602 1.620 1.690 1.753 1.849 1.872 + 2.234 2.288 2.308 2.329 2.415 2.440 2.481 2.545 + 2.601 2.653 2.679 2.681 2.789 2.811 2.830 2.852 + 2.898 2.906 2.940 2.981 2.990 3.009 3.073 3.090 + 3.098 3.113 3.141 3.218 3.226 3.230 3.273 3.303 + 3.321 3.330 3.366 3.388 3.430 3.444 3.472 3.490 + 3.499 3.528 3.561 3.626 3.646 3.652 3.690 3.734 + 3.762 3.790 3.816 3.818 3.843 3.870 3.907 3.921 + 3.934 3.953 3.994 4.014 4.050 4.068 4.114 4.119 + 4.153 4.186 4.209 4.246 4.267 4.304 4.322 4.351 + 4.379 4.464 4.481 4.683 4.705 4.742 4.772 4.816 + 4.823 4.859 4.877 4.948 4.980 5.027 5.102 5.118 + 5.189 5.248 5.255 5.298 5.345 5.356 5.379 5.442 + 5.516 5.555 5.664 5.734 5.778 5.791 5.832 5.880 + 6.030 6.066 6.154 6.717 12.132 12.845 13.392 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324395 0.000000 + 2 C -0.137096 0.000000 + 3 N -0.418698 0.000000 + 4 H 0.103184 0.000000 + 5 H 0.103631 0.000000 + 6 H 0.097516 0.000000 + 7 H 0.119588 0.000000 + 8 H 0.116507 0.000000 + 9 H 0.168098 0.000000 + 10 H 0.171666 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0713 Y -0.6299 Z 0.3376 + Tot 1.2878 + Quadrupole Moments (Debye-Ang) + XX -24.4482 XY 2.1111 YY -20.2177 + XZ -0.1301 YZ 0.2211 ZZ -19.0678 + Octopole Moments (Debye-Ang^2) + XXX 3.7505 XXY -3.4080 XYY -1.6919 + YYY -1.1335 XXZ -0.8563 XYZ 0.8824 + YYZ 0.5694 XZZ -1.9310 YZZ 0.7154 + ZZZ 2.5711 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.8596 XXXY 21.2280 XXYY -36.2915 + XYYY 15.2204 YYYY -48.8856 XXXZ 18.1356 + XXYZ -1.3102 XYYZ 4.6559 YYYZ 0.5931 + XXZZ -36.2668 XYZZ 5.1692 YYZZ -19.6937 + XZZZ 14.8574 YZZZ 3.2333 ZZZZ -60.6819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012938 -0.0043120 0.0041238 0.0009422 0.0023651 -0.0022887 + 2 0.0017594 -0.0110650 0.0072359 0.0003668 0.0025119 -0.0026700 + 3 0.0123271 -0.0100077 0.0037528 -0.0073496 0.0001091 -0.0004146 + 7 8 9 10 + 1 0.0035203 -0.0031318 0.0006573 -0.0005823 + 2 0.0019888 -0.0002923 0.0003110 -0.0001466 + 3 -0.0028040 0.0043816 -0.0009883 0.0009936 + Max gradient component = 1.233E-02 + RMS gradient = 4.535E-03 + Gradient time: CPU 6.02 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1940823418 -0.3558650797 -0.1247625502 + 2 C -0.1381901656 0.3121086069 -0.4449678004 + 3 N -1.1734261633 0.1478890003 0.5730197721 + 4 H 1.0977938807 -1.4419493215 -0.1721610925 + 5 H 1.6024611308 -0.0342992677 0.8342480771 + 6 H 1.9224380806 -0.1160183338 -0.8994698105 + 7 H -0.4941120367 -0.0091679359 -1.4246976938 + 8 H 0.0034562664 1.3922975492 -0.5093253851 + 9 H -1.3761904769 -0.8362982055 0.7034729958 + 10 H -0.8343160047 0.4897005205 1.4650012282 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151423314 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 69.852 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.950388 0.045008 0.063025 0.072182 0.076136 0.081386 + 0.082790 0.114116 0.143930 0.160000 0.164986 0.221313 + 0.299527 0.346560 0.346676 0.347213 0.347578 0.350186 + 0.368717 0.453779 0.454373 1.055273 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00008003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075091 + Step Taken. Stepsize is 0.089135 + + Maximum Tolerance Cnvgd? + Gradient 0.010388 0.000300 NO + Displacement 0.064408 0.001200 NO + Energy change 0.001548 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1960994435 -0.3558707125 -0.1281370694 + 2 C -0.1375045663 0.3128171772 -0.4422095440 + 3 N -1.1770221265 0.1472198130 0.5730722015 + 4 H 1.1086651130 -1.4425930083 -0.1816064835 + 5 H 1.5927396413 -0.0438993105 0.8366196552 + 6 H 1.9323820381 -0.1019555028 -0.8938472269 + 7 H -0.5103179884 -0.0144442463 -1.4125584892 + 8 H 0.0184593412 1.3911586572 -0.5224447775 + 9 H -1.3856390943 -0.8354486938 0.7095709289 + 10 H -0.8338649485 0.4914133595 1.4618985455 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9430485525 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524560 + N ( 3) 2.525173 1.462469 + H ( 4) 1.091544 2.168483 2.884686 + H ( 5) 1.088763 2.180916 2.788828 1.796512 + H ( 6) 1.092198 2.158806 3.447076 1.727167 1.764438 + H ( 7) 2.162908 1.089801 2.100800 2.485147 3.079370 2.498700 + H ( 8) 2.143461 1.092512 2.043702 3.055302 2.526817 2.455693 + H ( 9) 2.756288 2.050110 1.013800 2.717421 3.084385 3.757423 + H ( 10) 2.714196 2.035299 1.013034 3.196078 2.562410 3.681541 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745746 + H ( 9) 2.437964 2.906396 + H ( 10) 2.936508 2.339576 1.622040 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803445380 3.48E-02 + 2 -134.9350122914 1.34E-02 + 3 -135.0997929127 4.00E-03 + 4 -135.1218196716 2.88E-03 + 5 -135.1516197283 2.87E-04 + 6 -135.1519198805 5.88E-05 + 7 -135.1519348475 8.46E-06 + 8 -135.1519351867 2.99E-06 + 9 -135.1519352211 8.85E-07 + 10 -135.1519352249 1.09E-07 + 11 -135.1519352250 2.73E-08 + 12 -135.1519352251 5.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.23 s + SCF energy in the final basis set = -135.1519352251 + Total energy in the final basis set = -135.1519352251 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.177 0.215 + 0.260 0.289 0.308 0.352 0.363 0.367 0.424 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.549 0.586 + 0.595 0.627 0.640 0.673 0.759 0.785 0.812 0.856 + 0.864 0.950 0.971 1.006 1.029 1.055 1.093 1.103 + 1.124 1.172 1.190 1.198 1.212 1.220 1.249 1.311 + 1.319 1.336 1.346 1.362 1.420 1.425 1.451 1.496 + 1.562 1.586 1.602 1.619 1.690 1.753 1.854 1.872 + 2.233 2.282 2.310 2.328 2.414 2.438 2.481 2.545 + 2.600 2.657 2.675 2.680 2.788 2.811 2.829 2.852 + 2.898 2.906 2.938 2.983 2.990 3.008 3.072 3.090 + 3.098 3.111 3.143 3.218 3.224 3.232 3.275 3.303 + 3.322 3.333 3.359 3.389 3.432 3.441 3.474 3.491 + 3.497 3.528 3.560 3.626 3.644 3.654 3.686 3.732 + 3.764 3.788 3.815 3.819 3.843 3.873 3.907 3.919 + 3.930 3.953 3.994 4.017 4.051 4.068 4.116 4.119 + 4.154 4.182 4.208 4.249 4.266 4.305 4.322 4.353 + 4.376 4.466 4.480 4.687 4.701 4.746 4.772 4.812 + 4.821 4.857 4.881 4.947 4.971 5.028 5.098 5.118 + 5.187 5.246 5.253 5.300 5.342 5.353 5.374 5.441 + 5.517 5.554 5.664 5.744 5.780 5.783 5.828 5.879 + 6.031 6.064 6.149 6.718 12.125 12.829 13.386 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.481 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.150 0.161 0.177 0.215 + 0.260 0.289 0.308 0.352 0.363 0.367 0.424 0.447 + 0.469 0.483 0.502 0.511 0.527 0.536 0.549 0.586 + 0.595 0.627 0.640 0.673 0.759 0.785 0.812 0.856 + 0.864 0.950 0.971 1.006 1.029 1.055 1.093 1.103 + 1.124 1.172 1.190 1.198 1.212 1.220 1.249 1.311 + 1.319 1.336 1.346 1.362 1.420 1.425 1.451 1.496 + 1.562 1.586 1.602 1.619 1.690 1.753 1.854 1.872 + 2.233 2.282 2.310 2.328 2.414 2.438 2.481 2.545 + 2.600 2.657 2.675 2.680 2.788 2.811 2.829 2.852 + 2.898 2.906 2.938 2.983 2.990 3.008 3.072 3.090 + 3.098 3.111 3.143 3.218 3.224 3.232 3.275 3.303 + 3.322 3.333 3.359 3.389 3.432 3.441 3.474 3.491 + 3.497 3.528 3.560 3.626 3.644 3.654 3.686 3.732 + 3.764 3.788 3.815 3.819 3.843 3.873 3.907 3.919 + 3.930 3.953 3.994 4.017 4.051 4.068 4.116 4.119 + 4.154 4.182 4.208 4.249 4.266 4.305 4.322 4.353 + 4.376 4.466 4.480 4.687 4.701 4.746 4.772 4.812 + 4.821 4.857 4.881 4.947 4.971 5.028 5.098 5.118 + 5.187 5.246 5.253 5.300 5.342 5.353 5.374 5.441 + 5.517 5.554 5.664 5.744 5.780 5.783 5.828 5.879 + 6.031 6.064 6.149 6.718 12.125 12.829 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324839 0.000000 + 2 C -0.136110 0.000000 + 3 N -0.419166 0.000000 + 4 H 0.103574 0.000000 + 5 H 0.103586 0.000000 + 6 H 0.097681 0.000000 + 7 H 0.119158 0.000000 + 8 H 0.116105 0.000000 + 9 H 0.169474 0.000000 + 10 H 0.170537 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0686 Y -0.6335 Z 0.3443 + Tot 1.2891 + Quadrupole Moments (Debye-Ang) + XX -24.3991 XY 2.1525 YY -20.2141 + XZ -0.1439 YZ 0.1813 ZZ -19.1095 + Octopole Moments (Debye-Ang^2) + XXX 3.7102 XXY -3.4800 XYY -1.6553 + YYY -1.1464 XXZ -0.8790 XYZ 0.8775 + YYZ 0.5522 XZZ -1.9388 YZZ 0.7007 + ZZZ 2.6249 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.4017 XXXY 21.3021 XXYY -36.3582 + XYYY 15.2270 YYYY -48.8703 XXXZ 18.1275 + XXYZ -1.4019 XYYZ 4.6673 YYYZ 0.5597 + XXZZ -36.3434 XYZZ 5.2132 YYZZ -19.6269 + XZZZ 15.0844 YZZZ 3.1882 ZZZZ -60.8141 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013423 -0.0027094 0.0016662 0.0012253 0.0013392 -0.0008792 + 2 0.0023635 -0.0085343 0.0044477 0.0001879 0.0018452 -0.0022555 + 3 0.0124790 -0.0074817 0.0027560 -0.0066972 -0.0010448 -0.0011247 + 7 8 9 10 + 1 0.0017959 -0.0009381 -0.0002480 0.0000904 + 2 0.0017887 0.0003429 -0.0000705 -0.0001156 + 3 -0.0013930 0.0027145 0.0000059 -0.0002139 + Max gradient component = 1.248E-02 + RMS gradient = 3.679E-03 + Gradient time: CPU 5.98 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960994435 -0.3558707125 -0.1281370694 + 2 C -0.1375045663 0.3128171772 -0.4422095440 + 3 N -1.1770221265 0.1472198130 0.5730722015 + 4 H 1.1086651130 -1.4425930083 -0.1816064835 + 5 H 1.5927396413 -0.0438993105 0.8366196552 + 6 H 1.9323820381 -0.1019555028 -0.8938472269 + 7 H -0.5103179884 -0.0144442463 -1.4125584892 + 8 H 0.0184593412 1.3911586572 -0.5224447775 + 9 H -1.3856390943 -0.8354486938 0.7095709289 + 10 H -0.8338649485 0.4914133595 1.4618985455 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151935225 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.023818 0.045012 0.072182 0.076328 0.081478 0.082685 + 0.114180 0.140555 0.159335 0.160000 0.190467 0.228146 + 0.299665 0.346558 0.346705 0.347207 0.347704 0.356929 + 0.379525 0.453985 0.458283 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00081641 + Step Taken. Stepsize is 0.180959 + + Maximum Tolerance Cnvgd? + Gradient 0.003347 0.000300 NO + Displacement 0.134046 0.001200 NO + Energy change -0.000512 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142552 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1961651049 -0.3581003318 -0.1377695918 + 2 C -0.1362851725 0.3175918030 -0.4402040918 + 3 N -1.1745042632 0.1502129593 0.5753439717 + 4 H 1.1165279811 -1.4450683854 -0.1967339751 + 5 H 1.5664890239 -0.0720198157 0.8446404888 + 6 H 1.9491514517 -0.0736355262 -0.8780112330 + 7 H -0.5348888132 -0.0274193937 -1.3934201824 + 8 H 0.0322572463 1.3915502452 -0.5513628610 + 9 H -1.3748244418 -0.8337362293 0.7133077886 + 10 H -0.8360912641 0.4990222074 1.4645674265 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9449259585 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524287 + N ( 3) 2.527249 1.461934 + H ( 4) 1.091475 2.176187 2.896525 + H ( 5) 1.088169 2.168424 2.763142 1.781064 + H ( 6) 1.093557 2.166513 3.452474 1.743052 1.764642 + H ( 7) 2.163921 1.089283 2.077665 2.483740 3.070292 2.537368 + H ( 8) 2.141732 1.092772 2.065589 3.057419 2.538647 2.434739 + H ( 9) 2.749645 2.046980 1.013567 2.721900 3.041182 3.762827 + H ( 10) 2.726208 2.037351 1.013365 3.217473 2.546132 3.684181 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744761 + H ( 9) 2.407061 2.920817 + H ( 10) 2.921636 2.369517 1.621996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17783 function pairs ( 22262 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803887928 3.48E-02 + 2 -134.9354294737 1.34E-02 + 3 -135.1002511921 4.00E-03 + 4 -135.1223451840 2.88E-03 + 5 -135.1521193970 2.88E-04 + 6 -135.1524205573 5.86E-05 + 7 -135.1524354689 8.45E-06 + 8 -135.1524358075 3.02E-06 + 9 -135.1524358428 8.80E-07 + 10 -135.1524358466 1.08E-07 + 11 -135.1524358467 2.64E-08 + 12 -135.1524358467 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.59 s + SCF energy in the final basis set = -135.1524358467 + Total energy in the final basis set = -135.1524358467 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.149 0.162 0.177 0.215 + 0.260 0.290 0.307 0.352 0.364 0.368 0.422 0.448 + 0.469 0.483 0.503 0.511 0.527 0.535 0.549 0.586 + 0.596 0.624 0.638 0.673 0.760 0.785 0.815 0.859 + 0.865 0.947 0.972 1.007 1.027 1.054 1.094 1.102 + 1.125 1.167 1.191 1.201 1.214 1.223 1.250 1.309 + 1.319 1.333 1.344 1.362 1.420 1.425 1.455 1.495 + 1.563 1.581 1.602 1.620 1.689 1.752 1.858 1.873 + 2.234 2.272 2.314 2.329 2.413 2.434 2.483 2.544 + 2.602 2.661 2.672 2.678 2.789 2.813 2.830 2.851 + 2.894 2.909 2.938 2.982 2.991 3.005 3.071 3.081 + 3.103 3.114 3.144 3.215 3.221 3.244 3.274 3.306 + 3.321 3.332 3.354 3.394 3.433 3.438 3.474 3.491 + 3.499 3.528 3.556 3.627 3.641 3.655 3.684 3.730 + 3.763 3.783 3.810 3.820 3.846 3.883 3.898 3.920 + 3.928 3.956 3.994 4.025 4.050 4.070 4.115 4.122 + 4.155 4.182 4.203 4.254 4.265 4.306 4.321 4.355 + 4.372 4.467 4.477 4.690 4.704 4.750 4.770 4.809 + 4.825 4.860 4.884 4.939 4.964 5.029 5.099 5.119 + 5.182 5.243 5.253 5.307 5.327 5.353 5.369 5.440 + 5.517 5.553 5.664 5.750 5.775 5.792 5.819 5.878 + 6.036 6.064 6.144 6.719 12.115 12.814 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.149 0.162 0.177 0.215 + 0.260 0.290 0.307 0.352 0.364 0.368 0.422 0.448 + 0.469 0.483 0.503 0.511 0.527 0.535 0.549 0.586 + 0.596 0.624 0.638 0.673 0.760 0.785 0.815 0.859 + 0.865 0.947 0.972 1.007 1.027 1.054 1.094 1.102 + 1.125 1.167 1.191 1.201 1.214 1.223 1.250 1.309 + 1.319 1.333 1.344 1.362 1.420 1.425 1.455 1.495 + 1.563 1.581 1.602 1.620 1.689 1.752 1.858 1.873 + 2.234 2.272 2.314 2.329 2.413 2.434 2.483 2.544 + 2.602 2.661 2.672 2.678 2.789 2.813 2.830 2.851 + 2.894 2.909 2.938 2.982 2.991 3.005 3.071 3.081 + 3.103 3.114 3.144 3.215 3.221 3.244 3.274 3.306 + 3.321 3.332 3.354 3.394 3.433 3.438 3.474 3.491 + 3.499 3.528 3.556 3.627 3.641 3.655 3.684 3.730 + 3.763 3.783 3.810 3.820 3.846 3.883 3.898 3.920 + 3.928 3.956 3.994 4.025 4.050 4.070 4.115 4.122 + 4.155 4.182 4.203 4.254 4.265 4.306 4.321 4.355 + 4.372 4.467 4.477 4.690 4.704 4.750 4.770 4.809 + 4.825 4.860 4.884 4.939 4.964 5.029 5.099 5.119 + 5.182 5.243 5.253 5.307 5.327 5.353 5.369 5.440 + 5.517 5.553 5.664 5.750 5.775 5.792 5.819 5.878 + 6.036 6.064 6.144 6.719 12.115 12.814 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325111 0.000000 + 2 C -0.134365 0.000000 + 3 N -0.419602 0.000000 + 4 H 0.104456 0.000000 + 5 H 0.101853 0.000000 + 6 H 0.098322 0.000000 + 7 H 0.118130 0.000000 + 8 H 0.115822 0.000000 + 9 H 0.170563 0.000000 + 10 H 0.169933 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0660 Y -0.6293 Z 0.3570 + Tot 1.2883 + Quadrupole Moments (Debye-Ang) + XX -24.3867 XY 2.1617 YY -20.1766 + XZ -0.1642 YZ 0.1160 ZZ -19.1620 + Octopole Moments (Debye-Ang^2) + XXX 3.6783 XXY -3.4628 XYY -1.6367 + YYY -1.2131 XXZ -0.9557 XYZ 0.7726 + YYZ 0.5569 XZZ -1.9962 YZZ 0.7037 + ZZZ 2.8445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.1227 XXXY 21.3565 XXYY -36.3315 + XYYY 15.3053 YYYY -48.9762 XXXZ 18.1192 + XXYZ -1.5147 XYYZ 4.7101 YYYZ 0.4648 + XXZZ -36.3543 XYZZ 5.2681 YYZZ -19.5778 + XZZZ 15.3049 YZZZ 3.1603 ZZZZ -61.1635 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016901 -0.0006949 -0.0001222 0.0014579 -0.0000455 0.0003767 + 2 0.0014249 -0.0042423 0.0015398 -0.0000729 0.0006762 -0.0007506 + 3 0.0085601 -0.0031206 0.0007222 -0.0041766 -0.0014008 -0.0012884 + 7 8 9 10 + 1 -0.0002436 0.0008837 -0.0001874 0.0002655 + 2 0.0009693 0.0004588 -0.0000075 0.0000043 + 3 0.0003558 0.0004287 0.0001681 -0.0002484 + Max gradient component = 8.560E-03 + RMS gradient = 2.130E-03 + Gradient time: CPU 6.05 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1961651049 -0.3581003318 -0.1377695918 + 2 C -0.1362851725 0.3175918030 -0.4402040918 + 3 N -1.1745042632 0.1502129593 0.5753439717 + 4 H 1.1165279811 -1.4450683854 -0.1967339751 + 5 H 1.5664890239 -0.0720198157 0.8446404888 + 6 H 1.9491514517 -0.0736355262 -0.8780112330 + 7 H -0.5348888132 -0.0274193937 -1.3934201824 + 8 H 0.0322572463 1.3915502452 -0.5513628610 + 9 H -1.3748244418 -0.8337362293 0.7133077886 + 10 H -0.8360912641 0.4990222074 1.4645674265 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152435847 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016819 0.045015 0.072197 0.076167 0.081491 0.082911 + 0.114204 0.146650 0.159972 0.160000 0.162483 0.193004 + 0.232471 0.299753 0.346557 0.346727 0.347223 0.347691 + 0.361676 0.383692 0.453985 0.458381 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00014763 + Step Taken. Stepsize is 0.080895 + + Maximum Tolerance Cnvgd? + Gradient 0.001561 0.000300 NO + Displacement 0.057294 0.001200 NO + Energy change -0.000501 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.070099 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1958783869 -0.3582015715 -0.1430041034 + 2 C -0.1362322754 0.3207292740 -0.4416522425 + 3 N -1.1702990696 0.1513255682 0.5773867974 + 4 H 1.1110514132 -1.4443181041 -0.2046408170 + 5 H 1.5543319594 -0.0887440100 0.8501234760 + 6 H 1.9581772023 -0.0617005030 -0.8672443878 + 7 H -0.5387945064 -0.0347753685 -1.3900868944 + 8 H 0.0283240853 1.3934292323 -0.5639729438 + 9 H -1.3641367239 -0.8336207463 0.7175106224 + 10 H -0.8343036186 0.5042737616 1.4659382336 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9590211686 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524682 + N ( 3) 2.525347 1.461654 + H ( 4) 1.091166 2.174232 2.891748 + H ( 5) 1.089678 2.166647 2.748751 1.773868 + H ( 6) 1.092491 2.171159 3.452492 1.751656 1.764419 + H ( 7) 2.160766 1.089940 2.074701 2.472668 3.066371 2.551266 + H ( 8) 2.146767 1.092120 2.069353 3.058468 2.554448 2.435921 + H ( 9) 2.742296 2.045466 1.013571 2.711065 3.014944 3.760994 + H ( 10) 2.730238 2.039582 1.013405 3.220598 2.537021 3.682664 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744665 + H ( 9) 2.400273 2.922482 + H ( 10) 2.921434 2.378080 1.621983 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17783 function pairs ( 22262 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800840785 3.48E-02 + 2 -134.9355171813 1.34E-02 + 3 -135.1003390755 4.00E-03 + 4 -135.1224410208 2.88E-03 + 5 -135.1522150672 2.88E-04 + 6 -135.1525162974 5.86E-05 + 7 -135.1525311836 8.44E-06 + 8 -135.1525315214 3.02E-06 + 9 -135.1525315567 8.79E-07 + 10 -135.1525315605 1.07E-07 + 11 -135.1525315606 2.63E-08 + 12 -135.1525315606 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.57 s + SCF energy in the final basis set = -135.1525315606 + Total energy in the final basis set = -135.1525315606 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.162 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.527 0.534 0.549 0.586 + 0.596 0.622 0.637 0.673 0.761 0.786 0.816 0.860 + 0.866 0.945 0.973 1.008 1.026 1.053 1.094 1.102 + 1.125 1.166 1.191 1.201 1.215 1.224 1.250 1.308 + 1.319 1.331 1.343 1.362 1.420 1.424 1.457 1.494 + 1.565 1.576 1.602 1.621 1.689 1.752 1.858 1.873 + 2.236 2.268 2.315 2.331 2.414 2.432 2.483 2.544 + 2.604 2.661 2.672 2.677 2.790 2.813 2.832 2.851 + 2.892 2.912 2.938 2.981 2.993 3.003 3.070 3.078 + 3.103 3.118 3.143 3.214 3.221 3.247 3.272 3.307 + 3.320 3.332 3.354 3.396 3.433 3.438 3.474 3.491 + 3.501 3.528 3.553 3.626 3.641 3.654 3.683 3.730 + 3.759 3.783 3.809 3.819 3.847 3.887 3.895 3.922 + 3.928 3.958 3.994 4.028 4.049 4.073 4.114 4.122 + 4.156 4.184 4.199 4.255 4.264 4.308 4.321 4.356 + 4.371 4.466 4.476 4.690 4.704 4.750 4.767 4.810 + 4.829 4.863 4.883 4.933 4.963 5.028 5.100 5.120 + 5.180 5.239 5.257 5.308 5.322 5.353 5.369 5.438 + 5.516 5.552 5.664 5.748 5.774 5.797 5.816 5.877 + 6.036 6.064 6.143 6.719 12.108 12.805 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.162 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.527 0.534 0.549 0.586 + 0.596 0.622 0.637 0.673 0.761 0.786 0.816 0.860 + 0.866 0.945 0.973 1.008 1.026 1.053 1.094 1.102 + 1.125 1.166 1.191 1.201 1.215 1.224 1.250 1.308 + 1.319 1.331 1.343 1.362 1.420 1.424 1.457 1.494 + 1.565 1.576 1.602 1.621 1.689 1.752 1.858 1.873 + 2.236 2.268 2.315 2.331 2.414 2.432 2.483 2.544 + 2.604 2.661 2.672 2.677 2.790 2.813 2.832 2.851 + 2.892 2.912 2.938 2.981 2.993 3.003 3.070 3.078 + 3.103 3.118 3.143 3.214 3.221 3.247 3.272 3.307 + 3.320 3.332 3.354 3.396 3.433 3.438 3.474 3.491 + 3.501 3.528 3.553 3.626 3.641 3.654 3.683 3.730 + 3.759 3.783 3.809 3.819 3.847 3.887 3.895 3.922 + 3.928 3.958 3.994 4.028 4.049 4.073 4.114 4.122 + 4.156 4.184 4.199 4.255 4.264 4.308 4.321 4.356 + 4.371 4.466 4.476 4.690 4.704 4.750 4.767 4.810 + 4.829 4.863 4.883 4.933 4.963 5.028 5.100 5.120 + 5.180 5.239 5.257 5.308 5.322 5.353 5.369 5.438 + 5.516 5.552 5.664 5.748 5.774 5.797 5.816 5.877 + 6.036 6.064 6.143 6.719 12.108 12.805 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325039 0.000000 + 2 C -0.133615 0.000000 + 3 N -0.419908 0.000000 + 4 H 0.104794 0.000000 + 5 H 0.100410 0.000000 + 6 H 0.098935 0.000000 + 7 H 0.117474 0.000000 + 8 H 0.116059 0.000000 + 9 H 0.170708 0.000000 + 10 H 0.170182 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0651 Y -0.6225 Z 0.3604 + Tot 1.2853 + Quadrupole Moments (Debye-Ang) + XX -24.4007 XY 2.1500 YY -20.1520 + XZ -0.1707 YZ 0.0890 ZZ -19.1746 + Octopole Moments (Debye-Ang^2) + XXX 3.6802 XXY -3.4090 XYY -1.6735 + YYY -1.2361 XXZ -0.9815 XYZ 0.7181 + YYZ 0.5779 XZZ -2.0286 YZZ 0.6971 + ZZZ 2.9618 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.5059 XXXY 21.3444 XXYY -36.2863 + XYYY 15.3271 YYYY -49.0200 XXXZ 18.0960 + XXYZ -1.5651 XYYZ 4.7278 YYYZ 0.4365 + XXZZ -36.3552 XYZZ 5.2836 YYZZ -19.5796 + XZZZ 15.3583 YZZZ 3.1754 ZZZZ -61.4377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012550 -0.0003224 0.0000141 0.0009943 -0.0000975 0.0003284 + 2 0.0005361 -0.0023648 0.0011950 0.0000333 0.0002482 -0.0001047 + 3 0.0049761 -0.0018263 0.0005740 -0.0028124 -0.0005784 -0.0005727 + 7 8 9 10 + 1 -0.0003534 0.0006984 -0.0000838 0.0000769 + 2 0.0003804 0.0001831 -0.0000653 -0.0000412 + 3 0.0002977 -0.0001155 0.0001405 -0.0000829 + Max gradient component = 4.976E-03 + RMS gradient = 1.266E-03 + Gradient time: CPU 5.94 s wall 6.69 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1958783869 -0.3582015715 -0.1430041034 + 2 C -0.1362322754 0.3207292740 -0.4416522425 + 3 N -1.1702990696 0.1513255682 0.5773867974 + 4 H 1.1110514132 -1.4443181041 -0.2046408170 + 5 H 1.5543319594 -0.0887440100 0.8501234760 + 6 H 1.9581772023 -0.0617005030 -0.8672443878 + 7 H -0.5387945064 -0.0347753685 -1.3900868944 + 8 H 0.0283240853 1.3934292323 -0.5639729438 + 9 H -1.3641367239 -0.8336207463 0.7175106224 + 10 H -0.8343036186 0.5042737616 1.4659382336 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152531561 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014698 0.045007 0.072156 0.075143 0.081411 0.082590 + 0.114277 0.138174 0.158207 0.159989 0.160000 0.160219 + 0.186400 0.224537 0.299566 0.346596 0.346721 0.347207 + 0.347863 0.352799 0.374429 0.454024 0.457518 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003382 + Step Taken. Stepsize is 0.032661 + + Maximum Tolerance Cnvgd? + Gradient 0.001123 0.000300 NO + Displacement 0.020098 0.001200 NO + Energy change -0.000096 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035426 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959059056 -0.3576664707 -0.1452055852 + 2 C -0.1365082436 0.3221477949 -0.4429622421 + 3 N -1.1675527437 0.1516350065 0.5782938187 + 4 H 1.1054518449 -1.4431923620 -0.2079227903 + 5 H 1.5495167846 -0.0968468973 0.8529416539 + 6 H 1.9626097331 -0.0578688688 -0.8618202161 + 7 H -0.5376806830 -0.0383262975 -1.3905959890 + 8 H 0.0219665559 1.3949769705 -0.5678794250 + 9 H -1.3579877016 -0.8337011053 0.7196687258 + 10 H -0.8317245990 0.5072397627 1.4658397899 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9749617792 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525167 + N ( 3) 2.523643 1.461195 + H ( 4) 1.091092 2.171206 2.885855 + H ( 5) 1.090580 2.167396 2.742196 1.770670 + H ( 6) 1.091444 2.173971 3.451918 1.755398 1.764249 + H ( 7) 2.158309 1.090363 2.075898 2.464193 3.064846 2.555668 + H ( 8) 2.151406 1.091641 2.067503 3.059202 2.564699 2.441978 + H ( 9) 2.738063 2.044434 1.013479 2.701933 3.002382 3.758908 + H ( 10) 2.730351 2.039880 1.013397 3.218434 2.531971 3.680442 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744828 + H ( 9) 2.399738 2.920455 + H ( 10) 2.922897 2.377579 1.622297 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803905487 3.48E-02 + 2 -134.9355871699 1.34E-02 + 3 -135.1003757595 4.00E-03 + 4 -135.1224680681 2.88E-03 + 5 -135.1522342770 2.88E-04 + 6 -135.1525350672 5.85E-05 + 7 -135.1525499298 8.42E-06 + 8 -135.1525502666 3.02E-06 + 9 -135.1525503018 8.78E-07 + 10 -135.1525503057 1.07E-07 + 11 -135.1525503058 2.62E-08 + 12 -135.1525503057 5.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.69 s + SCF energy in the final basis set = -135.1525503057 + Total energy in the final basis set = -135.1525503057 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.236 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.673 2.677 2.790 2.812 2.833 2.851 + 2.891 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.355 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.552 3.626 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.049 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.264 4.309 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.766 4.811 + 4.831 4.866 4.882 4.930 4.963 5.028 5.101 5.121 + 5.178 5.237 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.107 12.804 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.352 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.094 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.236 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.673 2.677 2.790 2.812 2.833 2.851 + 2.891 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.355 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.552 3.626 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.049 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.264 4.309 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.766 4.811 + 4.831 4.866 4.882 4.930 4.963 5.028 5.101 5.121 + 5.178 5.237 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.107 12.804 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324977 0.000000 + 2 C -0.133465 0.000000 + 3 N -0.419958 0.000000 + 4 H 0.104782 0.000000 + 5 H 0.099709 0.000000 + 6 H 0.099367 0.000000 + 7 H 0.117177 0.000000 + 8 H 0.116262 0.000000 + 9 H 0.170640 0.000000 + 10 H 0.170463 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0648 Y -0.6183 Z 0.3610 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -24.4111 XY 2.1388 YY -20.1405 + XZ -0.1696 YZ 0.0816 ZZ -19.1780 + Octopole Moments (Debye-Ang^2) + XXX 3.6862 XXY -3.3746 XYY -1.7091 + YYY -1.2394 XXZ -0.9932 XYZ 0.6958 + YYZ 0.5950 XZZ -2.0377 YZZ 0.6894 + ZZZ 3.0093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0809 XXXY 21.3274 XXYY -36.2615 + XYYY 15.3331 YYYY -49.0336 XXXZ 18.0633 + XXYZ -1.5846 XYYZ 4.7332 YYYZ 0.4317 + XXZZ -36.3532 XYZZ 5.2858 YYZZ -19.5851 + XZZZ 15.3597 YZZZ 3.1901 ZZZZ -61.5682 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006563 -0.0005129 0.0003978 0.0005827 -0.0000011 0.0001031 + 2 0.0002572 -0.0018523 0.0013564 0.0000886 0.0000141 0.0000702 + 3 0.0031075 -0.0014743 0.0006752 -0.0022112 -0.0000589 -0.0000192 + 7 8 9 10 + 1 -0.0001015 0.0001665 0.0000071 0.0000145 + 2 0.0000896 0.0000115 -0.0000163 -0.0000189 + 3 0.0000490 -0.0000600 0.0000044 -0.0000124 + Max gradient component = 3.108E-03 + RMS gradient = 8.904E-04 + Gradient time: CPU 5.97 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959059056 -0.3576664707 -0.1452055852 + 2 C -0.1365082436 0.3221477949 -0.4429622421 + 3 N -1.1675527437 0.1516350065 0.5782938187 + 4 H 1.1054518449 -1.4431923620 -0.2079227903 + 5 H 1.5495167846 -0.0968468973 0.8529416539 + 6 H 1.9626097331 -0.0578688688 -0.8618202161 + 7 H -0.5376806830 -0.0383262975 -1.3905959890 + 8 H 0.0219665559 1.3949769705 -0.5678794250 + 9 H -1.3579877016 -0.8337011053 0.7196687258 + 10 H -0.8317245990 0.5072397627 1.4658397899 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152550306 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015922 0.044896 0.071404 0.073594 0.080076 0.081728 + 0.114272 0.126105 0.156419 0.159992 0.160012 0.160344 + 0.184790 0.221928 0.299509 0.346110 0.346701 0.347047 + 0.347261 0.351121 0.373623 0.454013 0.457161 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000132 + Step Taken. Stepsize is 0.003785 + + Maximum Tolerance Cnvgd? + Gradient 0.000228 0.000300 YES + Displacement 0.001980 0.001200 NO + Energy change -0.000019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004711 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9771603859 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525224 + N ( 3) 2.523279 1.461180 + H ( 4) 1.091139 2.170326 2.884334 + H ( 5) 1.090651 2.167840 2.741750 1.770508 + H ( 6) 1.091246 2.174243 3.451758 1.755438 1.764486 + H ( 7) 2.157906 1.090393 2.076742 2.462715 3.064858 2.555184 + H ( 8) 2.152125 1.091609 2.066638 3.059155 2.565931 2.443687 + H ( 9) 2.737991 2.044586 1.013456 2.700527 3.001912 3.758804 + H ( 10) 2.729993 2.039992 1.013396 3.217239 2.531489 3.680239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744982 + H ( 9) 2.400587 2.919908 + H ( 10) 2.923607 2.376775 1.622374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803984205 3.48E-02 + 2 -134.9356010156 1.34E-02 + 3 -135.1003809679 4.00E-03 + 4 -135.1224675290 2.88E-03 + 5 -135.1522350914 2.88E-04 + 6 -135.1525358467 5.85E-05 + 7 -135.1525507065 8.42E-06 + 8 -135.1525510433 3.01E-06 + 9 -135.1525510784 8.79E-07 + 10 -135.1525510823 1.07E-07 + 11 -135.1525510824 2.62E-08 + 12 -135.1525510823 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.82 s + SCF energy in the final basis set = -135.1525510823 + Total energy in the final basis set = -135.1525510823 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324934 0.000000 + 2 C -0.133483 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.104698 0.000000 + 5 H 0.099686 0.000000 + 6 H 0.099427 0.000000 + 7 H 0.117190 0.000000 + 8 H 0.116285 0.000000 + 9 H 0.170617 0.000000 + 10 H 0.170535 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0642 Y -0.6180 Z 0.3607 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.4117 XY 2.1372 YY -20.1410 + XZ -0.1692 YZ 0.0825 ZZ -19.1758 + Octopole Moments (Debye-Ang^2) + XXX 3.6791 XXY -3.3725 XYY -1.7174 + YYY -1.2384 XXZ -0.9926 XYZ 0.6958 + YYZ 0.5976 XZZ -2.0375 YZZ 0.6866 + ZZZ 3.0109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0194 XXXY 21.3177 XXYY -36.2586 + XYYY 15.3292 YYYY -49.0305 XXXZ 18.0551 + XXYZ -1.5847 XYYZ 4.7336 YYYZ 0.4349 + XXZZ -36.3493 XYZZ 5.2826 YYZZ -19.5879 + XZZZ 15.3537 YZZZ 3.1955 ZZZZ -61.5780 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005042 -0.0006000 0.0005077 0.0005044 0.0000161 0.0000256 + 2 0.0003584 -0.0019423 0.0014309 0.0000819 -0.0000255 0.0000311 + 3 0.0029981 -0.0016142 0.0007544 -0.0021975 0.0000071 0.0000428 + 7 8 9 10 + 1 -0.0000000 0.0000519 0.0000013 -0.0000029 + 2 0.0000704 0.0000106 0.0000003 -0.0000157 + 3 -0.0000182 0.0000197 -0.0000079 0.0000157 + Max gradient component = 2.998E-03 + RMS gradient = 8.961E-04 + Gradient time: CPU 6.04 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152551082 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015702 0.041019 0.062636 0.073310 0.076602 0.081611 + 0.114191 0.133652 0.157624 0.159998 0.160031 0.160895 + 0.185979 0.222834 0.299440 0.345322 0.346755 0.347131 + 0.347292 0.355223 0.373058 0.453967 0.457410 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001846 + + Maximum Tolerance Cnvgd? + Gradient 0.000043 0.000300 YES + Displacement 0.001217 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525224 + N ( 3) 2.523279 1.461180 + H ( 4) 1.091139 2.170326 2.884334 + H ( 5) 1.090651 2.167840 2.741750 1.770508 + H ( 6) 1.091246 2.174243 3.451758 1.755438 1.764486 + H ( 7) 2.157906 1.090393 2.076742 2.462715 3.064858 2.555184 + H ( 8) 2.152125 1.091609 2.066638 3.059155 2.565931 2.443687 + H ( 9) 2.737991 2.044586 1.013456 2.700527 3.001912 3.758804 + H ( 10) 2.729993 2.039992 1.013396 3.217239 2.531489 3.680239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744982 + H ( 9) 2.400587 2.919908 + H ( 10) 2.923607 2.376775 1.622374 + + Final energy is -135.152551082321 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090393 +H 1 1.091609 2 106.205985 +N 1 1.461180 2 108.078710 3 -114.781435 0 +H 4 1.013396 1 109.725476 2 178.193924 0 +H 4 1.013456 1 110.107824 2 -65.086460 0 +C 1 1.525224 2 110.067296 3 118.488739 0 +H 7 1.090651 1 110.841811 2 173.201593 0 +H 7 1.091139 1 111.011199 2 52.562765 0 +H 7 1.091246 1 111.318864 2 -66.645349 0 +$end + +PES scan, value: 70.0000 energy: -135.1525510823 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525224 + N ( 3) 2.523279 1.461180 + H ( 4) 1.091139 2.170326 2.884334 + H ( 5) 1.090651 2.167840 2.741750 1.770508 + H ( 6) 1.091246 2.174243 3.451758 1.755438 1.764486 + H ( 7) 2.157906 1.090393 2.076742 2.462715 3.064858 2.555184 + H ( 8) 2.152125 1.091609 2.066638 3.059155 2.565931 2.443687 + H ( 9) 2.737991 2.044586 1.013456 2.700527 3.001912 3.758804 + H ( 10) 2.729993 2.039992 1.013396 3.217239 2.531489 3.680239 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744982 + H ( 9) 2.400587 2.919908 + H ( 10) 2.923607 2.376775 1.622374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000051 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803984256 3.48E-02 + 2 -134.9356010207 1.34E-02 + 3 -135.1003809730 4.00E-03 + 4 -135.1224675341 2.88E-03 + 5 -135.1522350965 2.88E-04 + 6 -135.1525358518 5.85E-05 + 7 -135.1525507116 8.42E-06 + 8 -135.1525510484 3.01E-06 + 9 -135.1525510835 8.79E-07 + 10 -135.1525510874 1.07E-07 + 11 -135.1525510875 2.62E-08 + 12 -135.1525510874 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 24.67 s + SCF energy in the final basis set = -135.1525510874 + Total energy in the final basis set = -135.1525510874 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.505 + -0.479 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.353 0.365 0.369 0.421 0.448 + 0.468 0.484 0.503 0.512 0.526 0.534 0.550 0.586 + 0.596 0.622 0.636 0.673 0.761 0.786 0.816 0.861 + 0.867 0.945 0.973 1.008 1.025 1.053 1.095 1.102 + 1.125 1.165 1.191 1.201 1.215 1.225 1.250 1.307 + 1.319 1.329 1.344 1.362 1.420 1.425 1.458 1.493 + 1.566 1.574 1.603 1.621 1.689 1.752 1.858 1.874 + 2.237 2.267 2.314 2.332 2.414 2.432 2.484 2.544 + 2.604 2.660 2.674 2.677 2.790 2.812 2.833 2.851 + 2.892 2.913 2.938 2.981 2.993 3.003 3.070 3.077 + 3.103 3.119 3.142 3.214 3.221 3.248 3.271 3.307 + 3.320 3.332 3.356 3.397 3.434 3.438 3.473 3.491 + 3.501 3.529 3.551 3.627 3.641 3.654 3.683 3.730 + 3.758 3.784 3.809 3.818 3.847 3.888 3.895 3.923 + 3.930 3.958 3.994 4.029 4.048 4.074 4.113 4.123 + 4.157 4.186 4.196 4.255 4.263 4.310 4.320 4.356 + 4.372 4.466 4.476 4.690 4.704 4.750 4.767 4.811 + 4.831 4.866 4.882 4.929 4.963 5.028 5.101 5.122 + 5.178 5.238 5.260 5.306 5.321 5.354 5.369 5.437 + 5.516 5.552 5.665 5.749 5.773 5.799 5.815 5.877 + 6.036 6.065 6.143 6.720 12.108 12.805 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324934 0.000000 + 2 C -0.133483 0.000000 + 3 N -0.420021 0.000000 + 4 H 0.104698 0.000000 + 5 H 0.099686 0.000000 + 6 H 0.099427 0.000000 + 7 H 0.117190 0.000000 + 8 H 0.116285 0.000000 + 9 H 0.170617 0.000000 + 10 H 0.170535 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0642 Y -0.6180 Z 0.3607 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.4117 XY 2.1372 YY -20.1410 + XZ -0.1692 YZ 0.0825 ZZ -19.1758 + Octopole Moments (Debye-Ang^2) + XXX 3.6791 XXY -3.3725 XYY -1.7174 + YYY -1.2384 XXZ -0.9926 XYZ 0.6958 + YYZ 0.5976 XZZ -2.0375 YZZ 0.6866 + ZZZ 3.0109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0194 XXXY 21.3177 XXYY -36.2586 + XYYY 15.3292 YYYY -49.0305 XXXZ 18.0551 + XXYZ -1.5847 XYYZ 4.7336 YYYZ 0.4349 + XXZZ -36.3493 XYZZ 5.2826 YYZZ -19.5879 + XZZZ 15.3537 YZZZ 3.1955 ZZZZ -61.5780 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005042 -0.0006000 0.0005077 0.0005044 0.0000161 0.0000256 + 2 0.0003584 -0.0019423 0.0014309 0.0000819 -0.0000255 0.0000311 + 3 0.0029981 -0.0016142 0.0007544 -0.0021975 0.0000071 0.0000428 + 7 8 9 10 + 1 -0.0000000 0.0000519 0.0000013 -0.0000029 + 2 0.0000704 0.0000106 0.0000003 -0.0000157 + 3 -0.0000182 0.0000197 -0.0000079 0.0000157 + Max gradient component = 2.998E-03 + RMS gradient = 8.961E-04 + Gradient time: CPU 6.08 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960184510 -0.3573239935 -0.1452378611 + 2 C -0.1365316349 0.3222249026 -0.4432831788 + 3 N -1.1671080568 0.1515270781 0.5783930569 + 4 H 1.1042877299 -1.4427924465 -0.2079199530 + 5 H 1.5494625970 -0.0972628234 0.8532437801 + 6 H 1.9628775032 -0.0582418580 -0.8616838714 + 7 H -0.5367570011 -0.0386043353 -1.3912168162 + 8 H 0.0206079128 1.3952822144 -0.5676421982 + 9 H -1.3576447444 -0.8337500078 0.7198743395 + 10 H -0.8312159034 0.5073388023 1.4658304428 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152551087 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 70.000 80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054076 0.072040 0.075846 0.081301 + 0.082800 0.114310 0.135915 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220090 0.298689 0.346274 0.346690 + 0.346813 0.347375 0.347673 0.368170 0.453988 0.454087 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01642546 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01365346 + Step Taken. Stepsize is 0.171931 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171928 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.286593 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1912744510 -0.3662089330 -0.1244728754 + 2 C -0.1459970144 0.2899613046 -0.4523213380 + 3 N -1.1692906452 0.1712701453 0.5839035681 + 4 H 1.1489511399 -1.4431427024 -0.2949284824 + 5 H 1.5427520193 -0.1260824903 0.8796602623 + 6 H 1.9461273792 -0.0263599572 -0.8354569598 + 7 H -0.5127273544 -0.0600742474 -1.4176747330 + 8 H -0.0015680654 1.3673559174 -0.5522461712 + 9 H -1.3782304374 -0.8051665420 0.7570677720 + 10 H -0.8172946195 0.5468450379 1.4568266980 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9604882311 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525234 + N ( 3) 2.522489 1.461157 + H ( 4) 1.091161 2.169173 2.958533 + H ( 5) 1.090633 2.190694 2.744279 1.808144 + H ( 6) 1.091237 2.150311 3.429209 1.713165 1.764733 + H ( 7) 2.160952 1.090378 2.119177 2.436106 3.083359 2.527070 + H ( 8) 2.147350 1.091615 2.021147 3.047755 2.581790 2.411674 + H ( 9) 2.751755 2.044585 1.013445 2.810757 3.001387 3.767496 + H ( 10) 2.714503 2.039970 1.013387 3.300730 2.521066 3.635881 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745797 + H ( 9) 2.456372 2.886062 + H ( 10) 2.953620 2.318409 1.622420 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000054 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17799 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0824985991 3.48E-02 + 2 -134.9337195675 1.34E-02 + 3 -135.0982410664 3.99E-03 + 4 -135.1202406272 2.88E-03 + 5 -135.1500102063 2.85E-04 + 6 -135.1503052288 5.91E-05 + 7 -135.1503203231 8.45E-06 + 8 -135.1503206637 2.93E-06 + 9 -135.1503206967 8.93E-07 + 10 -135.1503207007 1.12E-07 + 11 -135.1503207008 2.81E-08 + 12 -135.1503207008 5.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.29 s + SCF energy in the final basis set = -135.1503207008 + Total energy in the final basis set = -135.1503207008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.423 -0.397 -0.303 + -- Virtual -- + 0.066 0.104 0.111 0.120 0.146 0.163 0.176 0.217 + 0.259 0.289 0.312 0.347 0.367 0.368 0.424 0.448 + 0.469 0.484 0.504 0.510 0.526 0.536 0.547 0.586 + 0.595 0.625 0.638 0.667 0.757 0.783 0.819 0.863 + 0.873 0.943 0.975 1.008 1.028 1.047 1.094 1.102 + 1.126 1.157 1.191 1.194 1.219 1.233 1.247 1.310 + 1.317 1.329 1.347 1.373 1.411 1.423 1.449 1.501 + 1.560 1.588 1.602 1.622 1.690 1.751 1.840 1.867 + 2.224 2.266 2.326 2.341 2.414 2.435 2.482 2.545 + 2.597 2.648 2.680 2.687 2.788 2.814 2.828 2.860 + 2.889 2.910 2.938 2.977 2.994 3.017 3.067 3.073 + 3.102 3.116 3.141 3.211 3.220 3.247 3.273 3.303 + 3.321 3.339 3.369 3.388 3.429 3.436 3.469 3.494 + 3.497 3.532 3.560 3.619 3.645 3.660 3.685 3.724 + 3.756 3.791 3.806 3.824 3.847 3.869 3.910 3.917 + 3.935 3.961 3.995 4.037 4.047 4.064 4.104 4.111 + 4.165 4.183 4.205 4.247 4.259 4.310 4.320 4.352 + 4.382 4.461 4.476 4.685 4.695 4.740 4.773 4.813 + 4.829 4.850 4.885 4.956 4.978 5.023 5.102 5.119 + 5.177 5.233 5.262 5.299 5.353 5.357 5.377 5.438 + 5.513 5.552 5.667 5.738 5.772 5.791 5.831 5.879 + 6.031 6.070 6.152 6.722 12.083 12.823 13.372 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.423 -0.397 -0.303 + -- Virtual -- + 0.066 0.104 0.111 0.120 0.146 0.163 0.176 0.217 + 0.259 0.289 0.312 0.347 0.367 0.368 0.424 0.448 + 0.469 0.484 0.504 0.510 0.526 0.536 0.547 0.586 + 0.595 0.625 0.638 0.667 0.757 0.783 0.819 0.863 + 0.873 0.943 0.975 1.008 1.028 1.047 1.094 1.102 + 1.126 1.157 1.191 1.194 1.219 1.233 1.247 1.310 + 1.317 1.329 1.347 1.373 1.411 1.423 1.449 1.501 + 1.560 1.588 1.602 1.622 1.690 1.751 1.840 1.867 + 2.224 2.266 2.326 2.341 2.414 2.435 2.482 2.545 + 2.597 2.648 2.680 2.687 2.788 2.814 2.828 2.860 + 2.889 2.910 2.938 2.977 2.994 3.017 3.067 3.073 + 3.102 3.116 3.141 3.211 3.220 3.247 3.273 3.303 + 3.321 3.339 3.369 3.388 3.429 3.436 3.469 3.494 + 3.497 3.532 3.560 3.619 3.645 3.660 3.685 3.724 + 3.756 3.791 3.806 3.824 3.847 3.869 3.910 3.917 + 3.935 3.961 3.995 4.037 4.047 4.064 4.104 4.111 + 4.165 4.183 4.205 4.247 4.259 4.310 4.320 4.352 + 4.382 4.461 4.476 4.685 4.695 4.740 4.773 4.813 + 4.829 4.850 4.885 4.956 4.978 5.023 5.102 5.119 + 5.177 5.233 5.262 5.299 5.353 5.357 5.377 5.438 + 5.513 5.552 5.667 5.738 5.772 5.791 5.831 5.879 + 6.031 6.070 6.152 6.722 12.083 12.823 13.372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325807 0.000000 + 2 C -0.133705 0.000000 + 3 N -0.421134 0.000000 + 4 H 0.103897 0.000000 + 5 H 0.102925 0.000000 + 6 H 0.097817 0.000000 + 7 H 0.119771 0.000000 + 8 H 0.115351 0.000000 + 9 H 0.168326 0.000000 + 10 H 0.172560 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0733 Y -0.6182 Z 0.3466 + Tot 1.2862 + Quadrupole Moments (Debye-Ang) + XX -24.4315 XY 2.1128 YY -20.2631 + XZ -0.1468 YZ 0.2516 ZZ -19.0173 + Octopole Moments (Debye-Ang^2) + XXX 3.7462 XXY -3.4403 XYY -1.5570 + YYY -0.8963 XXZ -0.8582 XYZ 0.8677 + YYZ 0.4595 XZZ -1.9360 YZZ 0.7020 + ZZZ 2.6722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.3575 XXXY 22.2188 XXYY -36.2582 + XYYY 15.9139 YYYY -48.9718 XXXZ 18.1678 + XXYZ -1.7805 XYYZ 4.4539 YYYZ 0.3059 + XXZZ -36.4350 XYZZ 5.4565 YYZZ -19.4888 + XZZZ 15.3655 YZZZ 2.7111 ZZZZ -61.9189 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028091 -0.0046748 0.0049192 0.0018837 0.0022005 -0.0021235 + 2 0.0013661 -0.0129040 0.0084738 0.0014167 0.0026639 -0.0030336 + 3 0.0150058 -0.0109259 0.0040434 -0.0090513 0.0005094 -0.0010124 + 7 8 9 10 + 1 0.0035231 -0.0030389 0.0006013 -0.0004816 + 2 0.0018445 -0.0001201 0.0003417 -0.0000490 + 3 -0.0029297 0.0043818 -0.0009617 0.0009406 + Max gradient component = 1.501E-02 + RMS gradient = 5.243E-03 + Gradient time: CPU 5.99 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1912744510 -0.3662089330 -0.1244728754 + 2 C -0.1459970144 0.2899613046 -0.4523213380 + 3 N -1.1692906452 0.1712701453 0.5839035681 + 4 H 1.1489511399 -1.4431427024 -0.2949284824 + 5 H 1.5427520193 -0.1260824903 0.8796602623 + 6 H 1.9461273792 -0.0263599572 -0.8354569598 + 7 H -0.5127273544 -0.0600742474 -1.4176747330 + 8 H -0.0015680654 1.3673559174 -0.5522461712 + 9 H -1.3782304374 -0.8051665420 0.7570677720 + 10 H -0.8172946195 0.5468450379 1.4568266980 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150320701 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 79.851 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952203 0.045012 0.063674 0.072040 0.075917 0.081424 + 0.083040 0.114328 0.144235 0.160000 0.164818 0.222331 + 0.298835 0.346332 0.346813 0.346983 0.347624 0.349716 + 0.368952 0.454026 0.454310 1.053399 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007446 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00076602 + Step Taken. Stepsize is 0.089736 + + Maximum Tolerance Cnvgd? + Gradient 0.009944 0.000300 NO + Displacement 0.064723 0.001200 NO + Energy change 0.002230 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079965 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1942458496 -0.3666473567 -0.1284341284 + 2 C -0.1452714894 0.2904936797 -0.4491969455 + 3 N -1.1736654529 0.1710319623 0.5840047177 + 4 H 1.1612792498 -1.4430935900 -0.3045520818 + 5 H 1.5352135850 -0.1374947281 0.8796485790 + 6 H 1.9552326100 -0.0119638437 -0.8286650041 + 7 H -0.5286121424 -0.0653139142 -1.4048601149 + 8 H 0.0125468951 1.3655174224 -0.5650245272 + 9 H -1.3880331233 -0.8036173897 0.7635199937 + 10 H -0.8189391284 0.5494852908 1.4539172521 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8802286987 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526116 + N ( 3) 2.530548 1.462659 + H ( 4) 1.091257 2.175620 2.974374 + H ( 5) 1.088577 2.184728 2.742375 1.801873 + H ( 6) 1.093263 2.155828 3.437896 1.718484 1.763664 + H ( 7) 2.165249 1.089422 2.104171 2.442271 3.079540 2.550359 + H ( 8) 2.141826 1.092702 2.038177 3.045608 2.581596 2.396036 + H ( 9) 2.766711 2.052369 1.013963 2.837023 3.000429 3.786713 + H ( 10) 2.719568 2.035374 1.012821 3.314189 2.518682 3.636129 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745123 + H ( 9) 2.446542 2.903756 + H ( 10) 2.938516 2.330966 1.622160 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17799 function pairs ( 22289 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0783915016 3.48E-02 + 2 -134.9339305406 1.34E-02 + 3 -135.0987586040 3.99E-03 + 4 -135.1208094050 2.88E-03 + 5 -135.1505316414 2.87E-04 + 6 -135.1508304545 5.89E-05 + 7 -135.1508454800 8.48E-06 + 8 -135.1508458219 2.98E-06 + 9 -135.1508458561 8.89E-07 + 10 -135.1508458600 1.11E-07 + 11 -135.1508458602 2.76E-08 + 12 -135.1508458602 5.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.07 s + SCF energy in the final basis set = -135.1508458602 + Total energy in the final basis set = -135.1508458602 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.104 0.111 0.119 0.145 0.164 0.177 0.217 + 0.260 0.290 0.312 0.345 0.366 0.369 0.423 0.449 + 0.469 0.484 0.504 0.510 0.526 0.535 0.546 0.586 + 0.595 0.623 0.637 0.665 0.759 0.783 0.821 0.864 + 0.873 0.940 0.975 1.010 1.026 1.047 1.093 1.101 + 1.126 1.155 1.192 1.196 1.219 1.236 1.247 1.308 + 1.315 1.329 1.344 1.371 1.410 1.423 1.450 1.501 + 1.559 1.588 1.600 1.621 1.689 1.751 1.842 1.869 + 2.222 2.261 2.323 2.344 2.411 2.434 2.483 2.544 + 2.596 2.651 2.677 2.684 2.787 2.815 2.828 2.861 + 2.886 2.912 2.937 2.977 2.995 3.016 3.062 3.073 + 3.101 3.116 3.142 3.207 3.220 3.252 3.275 3.303 + 3.325 3.338 3.361 3.390 3.430 3.432 3.472 3.493 + 3.498 3.530 3.560 3.617 3.643 3.660 3.682 3.720 + 3.755 3.791 3.804 3.824 3.848 3.872 3.909 3.914 + 3.934 3.960 3.996 4.038 4.049 4.064 4.104 4.111 + 4.165 4.178 4.202 4.248 4.259 4.311 4.319 4.353 + 4.379 4.462 4.473 4.683 4.699 4.741 4.774 4.808 + 4.831 4.849 4.890 4.954 4.968 5.025 5.098 5.118 + 5.172 5.230 5.256 5.302 5.347 5.357 5.373 5.435 + 5.513 5.550 5.667 5.747 5.771 5.784 5.827 5.877 + 6.032 6.068 6.146 6.722 12.060 12.801 13.362 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.824 -0.694 -0.570 -0.504 + -0.480 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.104 0.111 0.119 0.145 0.164 0.177 0.217 + 0.260 0.290 0.312 0.345 0.366 0.369 0.423 0.449 + 0.469 0.484 0.504 0.510 0.526 0.535 0.546 0.586 + 0.595 0.623 0.637 0.665 0.759 0.783 0.821 0.864 + 0.873 0.940 0.975 1.010 1.026 1.047 1.093 1.101 + 1.126 1.155 1.192 1.196 1.219 1.236 1.247 1.308 + 1.315 1.329 1.344 1.371 1.410 1.423 1.450 1.501 + 1.559 1.588 1.600 1.621 1.689 1.751 1.842 1.869 + 2.222 2.261 2.323 2.344 2.411 2.434 2.483 2.544 + 2.596 2.651 2.677 2.684 2.787 2.815 2.828 2.861 + 2.886 2.912 2.937 2.977 2.995 3.016 3.062 3.073 + 3.101 3.116 3.142 3.207 3.220 3.252 3.275 3.303 + 3.325 3.338 3.361 3.390 3.430 3.432 3.472 3.493 + 3.498 3.530 3.560 3.617 3.643 3.660 3.682 3.720 + 3.755 3.791 3.804 3.824 3.848 3.872 3.909 3.914 + 3.934 3.960 3.996 4.038 4.049 4.064 4.104 4.111 + 4.165 4.178 4.202 4.248 4.259 4.311 4.319 4.353 + 4.379 4.462 4.473 4.683 4.699 4.741 4.774 4.808 + 4.831 4.849 4.890 4.954 4.968 5.025 5.098 5.118 + 5.172 5.230 5.256 5.302 5.347 5.357 5.373 5.435 + 5.513 5.550 5.667 5.747 5.771 5.784 5.827 5.877 + 6.032 6.068 6.146 6.722 12.060 12.801 13.362 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325405 0.000000 + 2 C -0.132576 0.000000 + 3 N -0.421711 0.000000 + 4 H 0.104203 0.000000 + 5 H 0.102799 0.000000 + 6 H 0.097333 0.000000 + 7 H 0.119297 0.000000 + 8 H 0.114884 0.000000 + 9 H 0.169667 0.000000 + 10 H 0.171508 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0694 Y -0.6209 Z 0.3555 + Tot 1.2866 + Quadrupole Moments (Debye-Ang) + XX -24.3829 XY 2.1520 YY -20.2567 + XZ -0.1680 YZ 0.2110 ZZ -19.0592 + Octopole Moments (Debye-Ang^2) + XXX 3.7092 XXY -3.5026 XYY -1.5150 + YYY -0.9076 XXZ -0.8606 XYZ 0.8579 + YYZ 0.4461 XZZ -1.9627 YZZ 0.6895 + ZZZ 2.7310 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.1100 XXXY 22.3447 XXYY -36.3518 + XYYY 15.9418 YYYY -48.9711 XXXZ 18.2011 + XXYZ -1.8691 XYYZ 4.4739 YYYZ 0.2629 + XXZZ -36.5419 XYZZ 5.5043 YYZZ -19.4114 + XZZZ 15.5998 YZZZ 2.6446 ZZZZ -62.0306 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027820 -0.0030668 0.0022333 0.0021641 0.0013392 -0.0006726 + 2 0.0015355 -0.0103022 0.0058065 0.0011741 0.0021467 -0.0024218 + 3 0.0149762 -0.0085622 0.0032386 -0.0082760 -0.0007529 -0.0016751 + 7 8 9 10 + 1 0.0018603 -0.0009487 -0.0002577 0.0001310 + 2 0.0016768 0.0004481 0.0000093 -0.0000729 + 3 -0.0015002 0.0027361 0.0000401 -0.0002245 + Max gradient component = 1.498E-02 + RMS gradient = 4.398E-03 + Gradient time: CPU 6.00 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1942458496 -0.3666473567 -0.1284341284 + 2 C -0.1452714894 0.2904936797 -0.4491969455 + 3 N -1.1736654529 0.1710319623 0.5840047177 + 4 H 1.1612792498 -1.4430935900 -0.3045520818 + 5 H 1.5352135850 -0.1374947281 0.8796485790 + 6 H 1.9552326100 -0.0119638437 -0.8286650041 + 7 H -0.5286121424 -0.0653139142 -1.4048601149 + 8 H 0.0125468951 1.3655174224 -0.5650245272 + 9 H -1.3880331233 -0.8036173897 0.7635199937 + 10 H -0.8189391284 0.5494852908 1.4539172521 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150845860 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022732 0.045021 0.072040 0.076065 0.081543 0.082695 + 0.114398 0.140969 0.159414 0.160000 0.187397 0.231808 + 0.299088 0.346350 0.346796 0.347035 0.347633 0.356815 + 0.383521 0.454025 0.458763 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00094932 + Step Taken. Stepsize is 0.198996 + + Maximum Tolerance Cnvgd? + Gradient 0.003517 0.000300 NO + Displacement 0.146288 0.001200 NO + Energy change -0.000525 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.157298 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1958113562 -0.3687465066 -0.1394168285 + 2 C -0.1440353404 0.2956128321 -0.4470852348 + 3 N -1.1715063561 0.1741715444 0.5860458223 + 4 H 1.1711910077 -1.4442107661 -0.3210356776 + 5 H 1.5089405211 -0.1712338325 0.8833277899 + 6 H 1.9717321962 0.0189427022 -0.8062849209 + 7 H -0.5549855869 -0.0788226759 -1.3833650518 + 8 H 0.0256213980 1.3647975640 -0.5964627411 + 9 H -1.3757154714 -0.8018602657 0.7688226704 + 10 H -0.8230568712 0.5597469368 1.4558119127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8633717180 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526834 + N ( 3) 2.534808 1.462123 + H ( 4) 1.090970 2.184650 2.988342 + H ( 5) 1.087689 2.172619 2.718911 1.784667 + H ( 6) 1.094107 2.163803 3.441312 1.736995 1.762139 + H ( 7) 2.167199 1.088899 2.079106 2.443873 3.066957 2.593623 + H ( 8) 2.140890 1.092819 2.061318 3.046099 2.597962 2.375436 + H ( 9) 2.761383 2.049369 1.013778 2.843789 2.955003 3.789471 + H ( 10) 2.735449 2.037610 1.013202 3.339170 2.510036 3.635986 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743663 + H ( 9) 2.414186 2.919273 + H ( 10) 2.922424 2.362243 1.622147 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0775337871 3.48E-02 + 2 -134.9344715862 1.34E-02 + 3 -135.0993317597 3.99E-03 + 4 -135.1214492593 2.88E-03 + 5 -135.1511123024 2.88E-04 + 6 -135.1514131391 5.86E-05 + 7 -135.1514280498 8.48E-06 + 8 -135.1514283906 3.03E-06 + 9 -135.1514284262 8.81E-07 + 10 -135.1514284301 1.09E-07 + 11 -135.1514284302 2.67E-08 + 12 -135.1514284302 5.30E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.40 s + SCF energy in the final basis set = -135.1514284302 + Total energy in the final basis set = -135.1514284302 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.177 0.218 + 0.260 0.291 0.312 0.344 0.365 0.372 0.421 0.449 + 0.469 0.485 0.505 0.511 0.526 0.534 0.545 0.586 + 0.596 0.619 0.634 0.664 0.762 0.783 0.826 0.869 + 0.877 0.936 0.977 1.012 1.023 1.045 1.094 1.100 + 1.125 1.152 1.191 1.200 1.223 1.239 1.249 1.303 + 1.312 1.329 1.341 1.369 1.407 1.423 1.454 1.501 + 1.560 1.583 1.598 1.622 1.689 1.748 1.841 1.869 + 2.223 2.253 2.322 2.348 2.406 2.433 2.485 2.543 + 2.598 2.655 2.674 2.680 2.789 2.818 2.833 2.860 + 2.882 2.916 2.940 2.974 2.997 3.013 3.051 3.072 + 3.098 3.121 3.146 3.203 3.222 3.261 3.274 3.309 + 3.329 3.333 3.354 3.397 3.425 3.434 3.474 3.493 + 3.502 3.529 3.555 3.613 3.643 3.658 3.683 3.717 + 3.747 3.788 3.800 3.822 3.851 3.881 3.900 3.917 + 3.934 3.963 4.000 4.041 4.056 4.067 4.103 4.113 + 4.163 4.179 4.193 4.248 4.264 4.314 4.317 4.351 + 4.378 4.460 4.470 4.680 4.705 4.741 4.776 4.807 + 4.843 4.853 4.896 4.937 4.961 5.030 5.099 5.118 + 5.163 5.225 5.254 5.307 5.336 5.356 5.370 5.429 + 5.512 5.548 5.667 5.750 5.768 5.788 5.820 5.875 + 6.038 6.068 6.138 6.723 12.020 12.773 13.372 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.177 0.218 + 0.260 0.291 0.312 0.344 0.365 0.372 0.421 0.449 + 0.469 0.485 0.505 0.511 0.526 0.534 0.545 0.586 + 0.596 0.619 0.634 0.664 0.762 0.783 0.826 0.869 + 0.877 0.936 0.977 1.012 1.023 1.045 1.094 1.100 + 1.125 1.152 1.191 1.200 1.223 1.239 1.249 1.303 + 1.312 1.329 1.341 1.369 1.407 1.423 1.454 1.501 + 1.560 1.583 1.598 1.622 1.689 1.748 1.841 1.869 + 2.223 2.253 2.322 2.348 2.406 2.433 2.485 2.543 + 2.598 2.655 2.674 2.680 2.789 2.818 2.833 2.860 + 2.882 2.916 2.940 2.974 2.997 3.013 3.051 3.072 + 3.098 3.121 3.146 3.203 3.222 3.261 3.274 3.309 + 3.329 3.333 3.354 3.397 3.425 3.434 3.474 3.493 + 3.502 3.529 3.555 3.613 3.643 3.658 3.683 3.717 + 3.747 3.788 3.800 3.822 3.851 3.881 3.900 3.917 + 3.934 3.963 4.000 4.041 4.056 4.067 4.103 4.113 + 4.163 4.179 4.193 4.248 4.264 4.314 4.317 4.351 + 4.378 4.460 4.470 4.680 4.705 4.741 4.776 4.807 + 4.843 4.853 4.896 4.937 4.961 5.030 5.099 5.118 + 5.163 5.225 5.254 5.307 5.336 5.356 5.370 5.429 + 5.512 5.548 5.667 5.750 5.768 5.788 5.820 5.875 + 6.038 6.068 6.138 6.723 12.020 12.773 13.372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324614 0.000000 + 2 C -0.130305 0.000000 + 3 N -0.422222 0.000000 + 4 H 0.105417 0.000000 + 5 H 0.100911 0.000000 + 6 H 0.096713 0.000000 + 7 H 0.118007 0.000000 + 8 H 0.114416 0.000000 + 9 H 0.170913 0.000000 + 10 H 0.170764 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0654 Y -0.6143 Z 0.3724 + Tot 1.2850 + Quadrupole Moments (Debye-Ang) + XX -24.3761 XY 2.1614 YY -20.1974 + XZ -0.1904 YZ 0.1391 ZZ -19.1258 + Octopole Moments (Debye-Ang^2) + XXX 3.6802 XXY -3.4563 XYY -1.4868 + YYY -0.9907 XXZ -0.9079 XYZ 0.7413 + YYZ 0.4655 XZZ -2.0595 YZZ 0.6939 + ZZZ 2.9719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.0362 XXXY 22.4622 XXYY -36.3156 + XYYY 16.0139 YYYY -49.0862 XXXZ 18.2685 + XXYZ -1.9746 XYYZ 4.5126 YYYZ 0.1714 + XXZZ -36.6326 XYZZ 5.5518 YYZZ -19.3250 + XZZZ 15.8287 YZZZ 2.5960 ZZZZ -62.3795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028247 -0.0009634 0.0001303 0.0021947 0.0000750 0.0006334 + 2 0.0003955 -0.0055473 0.0026067 0.0006407 0.0008995 -0.0005058 + 3 0.0105870 -0.0040301 0.0011249 -0.0053526 -0.0014441 -0.0016423 + 7 8 9 10 + 1 -0.0003019 0.0009737 -0.0002401 0.0003232 + 2 0.0009249 0.0004744 0.0000255 0.0000858 + 3 0.0004415 0.0003240 0.0002318 -0.0002400 + Max gradient component = 1.059E-02 + RMS gradient = 2.702E-03 + Gradient time: CPU 5.98 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1958113562 -0.3687465066 -0.1394168285 + 2 C -0.1440353404 0.2956128321 -0.4470852348 + 3 N -1.1715063561 0.1741715444 0.5860458223 + 4 H 1.1711910077 -1.4442107661 -0.3210356776 + 5 H 1.5089405211 -0.1712338325 0.8833277899 + 6 H 1.9717321962 0.0189427022 -0.8062849209 + 7 H -0.5549855869 -0.0788226759 -1.3833650518 + 8 H 0.0256213980 1.3647975640 -0.5964627411 + 9 H -1.3757154714 -0.8018602657 0.7688226704 + 10 H -0.8230568712 0.5597469368 1.4558119127 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151428430 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016079 0.045019 0.072046 0.075892 0.081557 0.083077 + 0.114420 0.146892 0.159969 0.160000 0.162486 0.189357 + 0.237383 0.299072 0.346407 0.346796 0.347040 0.347639 + 0.361493 0.389329 0.454034 0.458979 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00017726 + Step Taken. Stepsize is 0.090222 + + Maximum Tolerance Cnvgd? + Gradient 0.001768 0.000300 NO + Displacement 0.063234 0.001200 NO + Energy change -0.000583 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080504 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959284621 -0.3681404941 -0.1450696793 + 2 C -0.1441045066 0.2992845458 -0.4489420341 + 3 N -1.1668564258 0.1750337381 0.5880097606 + 4 H 1.1655119048 -1.4425314388 -0.3299876342 + 5 H 1.4948052198 -0.1903725650 0.8871053000 + 6 H 1.9813267622 0.0307452133 -0.7910314194 + 7 H -0.5591890348 -0.0865943802 -1.3796240583 + 8 H 0.0202223327 1.3667451801 -0.6106460924 + 9 H -1.3623778681 -0.8020978781 0.7741927463 + 10 H -0.8212699931 0.5663256117 1.4563508513 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8791983757 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527574 + N ( 3) 2.532824 1.461755 + H ( 4) 1.090613 2.182468 2.983149 + H ( 5) 1.089180 2.170440 2.703224 1.776978 + H ( 6) 1.092349 2.169469 3.440005 1.746041 1.761175 + H ( 7) 2.164216 1.089664 2.075883 2.432056 3.060674 2.610446 + H ( 8) 2.146829 1.092073 2.065456 3.046718 2.615773 2.379783 + H ( 9) 2.752870 2.047753 1.013745 2.831889 2.924116 3.784695 + H ( 10) 2.739866 2.039609 1.013191 3.342726 2.502166 3.632096 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743342 + H ( 9) 2.407485 2.921171 + H ( 10) 2.921942 2.370919 1.621950 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0773187546 3.48E-02 + 2 -134.9346474908 1.34E-02 + 3 -135.0994679261 3.99E-03 + 4 -135.1215791859 2.88E-03 + 5 -135.1512279786 2.88E-04 + 6 -135.1515288135 5.86E-05 + 7 -135.1515436788 8.46E-06 + 8 -135.1515440188 3.04E-06 + 9 -135.1515440546 8.79E-07 + 10 -135.1515440586 1.08E-07 + 11 -135.1515440586 2.65E-08 + 12 -135.1515440586 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.02 s + SCF energy in the final basis set = -135.1515440586 + Total energy in the final basis set = -135.1515440586 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.260 0.292 0.312 0.344 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.526 0.534 0.545 0.586 + 0.597 0.617 0.632 0.664 0.763 0.784 0.828 0.871 + 0.879 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.124 1.151 1.190 1.203 1.226 1.240 1.250 1.299 + 1.311 1.328 1.341 1.369 1.407 1.422 1.456 1.499 + 1.561 1.578 1.598 1.623 1.688 1.748 1.840 1.869 + 2.223 2.251 2.322 2.348 2.404 2.434 2.486 2.543 + 2.599 2.654 2.674 2.679 2.790 2.819 2.837 2.860 + 2.880 2.917 2.942 2.974 2.999 3.012 3.047 3.072 + 3.097 3.122 3.146 3.201 3.223 3.263 3.272 3.311 + 3.331 3.332 3.353 3.399 3.424 3.435 3.473 3.494 + 3.502 3.530 3.552 3.612 3.643 3.657 3.683 3.718 + 3.742 3.786 3.800 3.821 3.853 3.885 3.898 3.920 + 3.934 3.964 4.002 4.040 4.060 4.069 4.103 4.113 + 4.162 4.178 4.192 4.248 4.266 4.315 4.317 4.351 + 4.380 4.457 4.470 4.678 4.705 4.740 4.775 4.810 + 4.847 4.860 4.896 4.929 4.958 5.030 5.101 5.118 + 5.160 5.219 5.259 5.307 5.333 5.356 5.370 5.426 + 5.511 5.548 5.667 5.749 5.766 5.792 5.818 5.874 + 6.038 6.069 6.135 6.725 12.002 12.763 13.382 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.480 -0.473 -0.421 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.260 0.292 0.312 0.344 0.366 0.372 0.420 0.449 + 0.468 0.485 0.505 0.512 0.526 0.534 0.545 0.586 + 0.597 0.617 0.632 0.664 0.763 0.784 0.828 0.871 + 0.879 0.933 0.978 1.012 1.021 1.044 1.095 1.100 + 1.124 1.151 1.190 1.203 1.226 1.240 1.250 1.299 + 1.311 1.328 1.341 1.369 1.407 1.422 1.456 1.499 + 1.561 1.578 1.598 1.623 1.688 1.748 1.840 1.869 + 2.223 2.251 2.322 2.348 2.404 2.434 2.486 2.543 + 2.599 2.654 2.674 2.679 2.790 2.819 2.837 2.860 + 2.880 2.917 2.942 2.974 2.999 3.012 3.047 3.072 + 3.097 3.122 3.146 3.201 3.223 3.263 3.272 3.311 + 3.331 3.332 3.353 3.399 3.424 3.435 3.473 3.494 + 3.502 3.530 3.552 3.612 3.643 3.657 3.683 3.718 + 3.742 3.786 3.800 3.821 3.853 3.885 3.898 3.920 + 3.934 3.964 4.002 4.040 4.060 4.069 4.103 4.113 + 4.162 4.178 4.192 4.248 4.266 4.315 4.317 4.351 + 4.380 4.457 4.470 4.678 4.705 4.740 4.775 4.810 + 4.847 4.860 4.896 4.929 4.958 5.030 5.101 5.118 + 5.160 5.219 5.259 5.307 5.333 5.356 5.370 5.426 + 5.511 5.548 5.667 5.749 5.766 5.792 5.818 5.874 + 6.038 6.069 6.135 6.725 12.002 12.763 13.382 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324637 0.000000 + 2 C -0.129299 0.000000 + 3 N -0.422446 0.000000 + 4 H 0.105953 0.000000 + 5 H 0.099392 0.000000 + 6 H 0.097257 0.000000 + 7 H 0.117118 0.000000 + 8 H 0.114639 0.000000 + 9 H 0.171106 0.000000 + 10 H 0.170915 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0660 Y -0.6055 Z 0.3767 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.3983 XY 2.1461 YY -20.1586 + XZ -0.1939 YZ 0.1114 ZZ -19.1447 + Octopole Moments (Debye-Ang^2) + XXX 3.6994 XXY -3.3811 XYY -1.5235 + YYY -1.0254 XXZ -0.9268 XYZ 0.6857 + YYZ 0.4945 XZZ -2.1080 YZZ 0.6804 + ZZZ 3.0972 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.3776 XXXY 22.4478 XXYY -36.2452 + XYYY 16.0148 YYYY -49.1239 XXXZ 18.2647 + XXYZ -2.0127 XYYZ 4.5244 YYYZ 0.1543 + XXZZ -36.6675 XYZZ 5.5559 YYZZ -19.3081 + XZZZ 15.8637 YZZZ 2.6116 ZZZZ -62.6741 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019648 -0.0006209 0.0003025 0.0015636 -0.0000000 0.0003975 + 2 -0.0000851 -0.0034914 0.0021191 0.0005565 0.0003457 0.0000278 + 3 0.0065659 -0.0026067 0.0009632 -0.0038905 -0.0006499 -0.0006100 + 7 8 9 10 + 1 -0.0004199 0.0007710 -0.0001618 0.0001328 + 2 0.0003337 0.0001723 -0.0000178 0.0000392 + 3 0.0003629 -0.0002352 0.0002126 -0.0001123 + Max gradient component = 6.566E-03 + RMS gradient = 1.751E-03 + Gradient time: CPU 6.00 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959284621 -0.3681404941 -0.1450696793 + 2 C -0.1441045066 0.2992845458 -0.4489420341 + 3 N -1.1668564258 0.1750337381 0.5880097606 + 4 H 1.1655119048 -1.4425314388 -0.3299876342 + 5 H 1.4948052198 -0.1903725650 0.8871053000 + 6 H 1.9813267622 0.0307452133 -0.7910314194 + 7 H -0.5591890348 -0.0865943802 -1.3796240583 + 8 H 0.0202223327 1.3667451801 -0.6106460924 + 9 H -1.3623778681 -0.8020978781 0.7741927463 + 10 H -0.8212699931 0.5663256117 1.4563508513 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151544059 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014349 0.045016 0.072041 0.075023 0.081462 0.082640 + 0.114487 0.138465 0.158204 0.159988 0.160000 0.160256 + 0.183841 0.226735 0.298942 0.346331 0.346820 0.346896 + 0.347642 0.352811 0.376763 0.454030 0.457845 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004159 + Step Taken. Stepsize is 0.035355 + + Maximum Tolerance Cnvgd? + Gradient 0.001216 0.000300 NO + Displacement 0.021058 0.001200 NO + Energy change -0.000116 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041588 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1958887665 -0.3670480728 -0.1470975330 + 2 C -0.1444735460 0.3011157951 -0.4506224974 + 3 N -1.1636843129 0.1751226292 0.5888607437 + 4 H 1.1590288573 -1.4408807942 -0.3336096608 + 5 H 1.4883068597 -0.1990599355 0.8895499116 + 6 H 1.9861846330 0.0335758817 -0.7838100913 + 7 H -0.5577793851 -0.0902295837 -1.3803667291 + 8 H 0.0127650088 1.3686651155 -0.6151065915 + 9 H -1.3536935893 -0.8026385313 0.7767182077 + 10 H -0.8185464389 0.5697750289 1.4558419806 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9013206045 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528117 + N ( 3) 2.530448 1.461229 + H ( 4) 1.090533 2.178844 2.976141 + H ( 5) 1.090122 2.170762 2.695085 1.773883 + H ( 6) 1.091087 2.173084 3.438886 1.749540 1.761288 + H ( 7) 2.161697 1.090136 2.077352 2.422270 3.057913 2.615905 + H ( 8) 2.152095 1.091531 2.063520 3.047410 2.626590 2.388579 + H ( 9) 2.746551 2.046180 1.013613 2.820276 2.907577 3.780118 + H ( 10) 2.739526 2.039892 1.013177 3.340012 2.496671 3.629059 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743421 + H ( 9) 2.407077 2.918723 + H ( 10) 2.923642 2.370260 1.622070 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000053 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778396044 3.48E-02 + 2 -134.9347585106 1.34E-02 + 3 -135.0995206352 3.99E-03 + 4 -135.1216143691 2.88E-03 + 5 -135.1512517217 2.87E-04 + 6 -135.1515518670 5.85E-05 + 7 -135.1515667070 8.45E-06 + 8 -135.1515670460 3.04E-06 + 9 -135.1515670817 8.79E-07 + 10 -135.1515670856 1.08E-07 + 11 -135.1515670857 2.64E-08 + 12 -135.1515670856 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 26.27 s + SCF energy in the final basis set = -135.1515670856 + Total energy in the final basis set = -135.1515670856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.099 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.674 2.679 2.791 2.820 2.838 2.860 + 2.880 2.917 2.943 2.974 2.999 3.012 3.046 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.354 3.399 3.425 3.435 3.472 3.494 + 3.502 3.532 3.551 3.612 3.644 3.657 3.682 3.720 + 3.741 3.785 3.800 3.820 3.853 3.885 3.898 3.922 + 3.935 3.965 4.002 4.040 4.062 4.070 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.740 4.774 4.812 + 4.848 4.864 4.895 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.425 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 11.998 12.763 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.312 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.099 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.341 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.674 2.679 2.791 2.820 2.838 2.860 + 2.880 2.917 2.943 2.974 2.999 3.012 3.046 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.354 3.399 3.425 3.435 3.472 3.494 + 3.502 3.532 3.551 3.612 3.644 3.657 3.682 3.720 + 3.741 3.785 3.800 3.820 3.853 3.885 3.898 3.922 + 3.935 3.965 4.002 4.040 4.062 4.070 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.740 4.774 4.812 + 4.848 4.864 4.895 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.425 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 11.998 12.763 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324833 0.000000 + 2 C -0.129060 0.000000 + 3 N -0.422380 0.000000 + 4 H 0.106012 0.000000 + 5 H 0.098730 0.000000 + 6 H 0.097805 0.000000 + 7 H 0.116705 0.000000 + 8 H 0.114859 0.000000 + 9 H 0.170996 0.000000 + 10 H 0.171165 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0677 Y -0.6001 Z 0.3770 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -24.4181 XY 2.1300 YY -20.1399 + XZ -0.1899 YZ 0.1053 ZZ -19.1493 + Octopole Moments (Debye-Ang^2) + XXX 3.7239 XXY -3.3325 XYY -1.5622 + YYY -1.0353 XXZ -0.9424 XYZ 0.6635 + YYZ 0.5150 XZZ -2.1207 YZZ 0.6668 + ZZZ 3.1445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8843 XXXY 22.4074 XXYY -36.2031 + XYYY 16.0046 YYYY -49.1323 XXXZ 18.2304 + XXYZ -2.0192 XYYZ 4.5256 YYYZ 0.1602 + XXZZ -36.6728 XYZZ 5.5482 YYZZ -19.3069 + XZZZ 15.8424 YZZZ 2.6338 ZZZZ -62.8157 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011733 -0.0008656 0.0007869 0.0010628 0.0000396 0.0000877 + 2 -0.0000522 -0.0029954 0.0022854 0.0005307 0.0000493 0.0000564 + 3 0.0046462 -0.0022553 0.0010821 -0.0033276 -0.0000874 0.0000182 + 7 8 9 10 + 1 -0.0001316 0.0001800 -0.0000414 0.0000549 + 2 0.0000333 -0.0000044 0.0000468 0.0000502 + 3 0.0000646 -0.0001471 0.0000377 -0.0000314 + Max gradient component = 4.646E-03 + RMS gradient = 1.383E-03 + Gradient time: CPU 5.96 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1958887665 -0.3670480728 -0.1470975330 + 2 C -0.1444735460 0.3011157951 -0.4506224974 + 3 N -1.1636843129 0.1751226292 0.5888607437 + 4 H 1.1590288573 -1.4408807942 -0.3336096608 + 5 H 1.4883068597 -0.1990599355 0.8895499116 + 6 H 1.9861846330 0.0335758817 -0.7838100913 + 7 H -0.5577793851 -0.0902295837 -1.3803667291 + 8 H 0.0127650088 1.3686651155 -0.6151065915 + 9 H -1.3536935893 -0.8026385313 0.7767182077 + 10 H -0.8185464389 0.5697750289 1.4558419806 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151567086 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015785 0.045023 0.071979 0.072840 0.078790 0.081696 + 0.114464 0.127945 0.156487 0.159990 0.160061 0.160310 + 0.181906 0.221818 0.298952 0.345808 0.346503 0.346900 + 0.347639 0.351239 0.375829 0.454025 0.457378 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.004577 + + Maximum Tolerance Cnvgd? + Gradient 0.000235 0.000300 YES + Displacement 0.002198 0.001200 NO + Energy change -0.000023 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006035 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9049538586 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528163 + N ( 3) 2.529872 1.461229 + H ( 4) 1.090589 2.177785 2.974291 + H ( 5) 1.090198 2.171177 2.694345 1.773830 + H ( 6) 1.090926 2.173481 3.438781 1.749348 1.761837 + H ( 7) 2.161284 1.090155 2.078328 2.420461 3.057878 2.615300 + H ( 8) 2.152896 1.091481 2.062589 3.047387 2.627768 2.390784 + H ( 9) 2.745716 2.046153 1.013593 2.817945 2.906146 3.779425 + H ( 10) 2.738965 2.040007 1.013186 3.338631 2.495947 3.629006 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743589 + H ( 9) 2.408077 2.917996 + H ( 10) 2.924441 2.369265 1.622044 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000054 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778607921 3.48E-02 + 2 -134.9347715166 1.34E-02 + 3 -135.0995261716 3.99E-03 + 4 -135.1216136644 2.88E-03 + 5 -135.1512528217 2.87E-04 + 6 -135.1515529411 5.85E-05 + 7 -135.1515677800 8.45E-06 + 8 -135.1515681190 3.04E-06 + 9 -135.1515681546 8.80E-07 + 10 -135.1515681585 1.08E-07 + 11 -135.1515681586 2.63E-08 + 12 -135.1515681585 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 26.46 s + SCF energy in the final basis set = -135.1515681585 + Total energy in the final basis set = -135.1515681585 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324842 0.000000 + 2 C -0.129088 0.000000 + 3 N -0.422396 0.000000 + 4 H 0.105917 0.000000 + 5 H 0.098744 0.000000 + 6 H 0.097884 0.000000 + 7 H 0.116719 0.000000 + 8 H 0.114890 0.000000 + 9 H 0.170941 0.000000 + 10 H 0.171231 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0679 Y -0.5995 Z 0.3765 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.4223 XY 2.1264 YY -20.1396 + XZ -0.1893 YZ 0.1066 ZZ -19.1462 + Octopole Moments (Debye-Ang^2) + XXX 3.7255 XXY -3.3274 XYY -1.5715 + YYY -1.0344 XXZ -0.9446 XYZ 0.6631 + YYZ 0.5184 XZZ -2.1189 YZZ 0.6628 + ZZZ 3.1445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8169 XXXY 22.3866 XXYY -36.1984 + XYYY 15.9979 YYYY -49.1283 XXXZ 18.2180 + XXYZ -2.0154 XYYZ 4.5246 YYYZ 0.1668 + XXZZ -36.6654 XYZZ 5.5429 YYZZ -19.3092 + XZZZ 15.8301 YZZZ 2.6426 ZZZZ -62.8257 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010163 -0.0009706 0.0009118 0.0009835 0.0000363 0.0000146 + 2 0.0001051 -0.0031120 0.0023887 0.0005247 -0.0000002 -0.0000219 + 3 0.0046323 -0.0024396 0.0011650 -0.0033495 -0.0000036 0.0000305 + 7 8 9 10 + 1 -0.0000182 0.0000514 -0.0000279 0.0000355 + 2 0.0000145 -0.0000092 0.0000648 0.0000455 + 3 -0.0000089 -0.0000537 0.0000192 0.0000083 + Max gradient component = 4.632E-03 + RMS gradient = 1.408E-03 + Gradient time: CPU 6.00 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151568158 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015373 0.044695 0.058422 0.072055 0.075766 0.081672 + 0.114386 0.135196 0.157682 0.159979 0.160001 0.160843 + 0.183615 0.223014 0.298955 0.344982 0.346420 0.346897 + 0.347614 0.355083 0.376652 0.454016 0.457775 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001970 + + Maximum Tolerance Cnvgd? + Gradient 0.000063 0.000300 YES + Displacement 0.001051 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528163 + N ( 3) 2.529872 1.461229 + H ( 4) 1.090589 2.177785 2.974291 + H ( 5) 1.090198 2.171177 2.694345 1.773830 + H ( 6) 1.090926 2.173481 3.438781 1.749348 1.761837 + H ( 7) 2.161284 1.090155 2.078328 2.420461 3.057878 2.615300 + H ( 8) 2.152896 1.091481 2.062589 3.047387 2.627768 2.390784 + H ( 9) 2.745716 2.046153 1.013593 2.817945 2.906146 3.779425 + H ( 10) 2.738965 2.040007 1.013186 3.338631 2.495947 3.629006 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743589 + H ( 9) 2.408077 2.917996 + H ( 10) 2.924441 2.369265 1.622044 + + Final energy is -135.151568158484 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090155 +H 1 1.091481 2 106.109691 +N 1 1.461229 2 108.213981 3 -114.440122 0 +H 4 1.013186 1 109.736085 2 177.548108 0 +H 4 1.013593 1 110.227697 2 -65.686836 0 +C 1 1.528163 2 110.143899 3 118.313858 0 +H 7 1.090198 1 110.928420 2 164.479228 0 +H 7 1.090589 1 111.434639 2 43.020303 0 +H 7 1.090926 1 111.068827 2 -75.703750 0 +$end + +PES scan, value: 80.0000 energy: -135.1515681585 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528163 + N ( 3) 2.529872 1.461229 + H ( 4) 1.090589 2.177785 2.974291 + H ( 5) 1.090198 2.171177 2.694345 1.773830 + H ( 6) 1.090926 2.173481 3.438781 1.749348 1.761837 + H ( 7) 2.161284 1.090155 2.078328 2.420461 3.057878 2.615300 + H ( 8) 2.152896 1.091481 2.062589 3.047387 2.627768 2.390784 + H ( 9) 2.745716 2.046153 1.013593 2.817945 2.906146 3.779425 + H ( 10) 2.738965 2.040007 1.013186 3.338631 2.495947 3.629006 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743589 + H ( 9) 2.408077 2.917996 + H ( 10) 2.924441 2.369265 1.622044 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000054 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0778607975 3.48E-02 + 2 -134.9347715220 1.34E-02 + 3 -135.0995261769 3.99E-03 + 4 -135.1216136697 2.88E-03 + 5 -135.1512528270 2.87E-04 + 6 -135.1515529465 5.85E-05 + 7 -135.1515677854 8.45E-06 + 8 -135.1515681243 3.04E-06 + 9 -135.1515681599 8.80E-07 + 10 -135.1515681638 1.08E-07 + 11 -135.1515681639 2.63E-08 + 12 -135.1515681638 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.59 s + SCF energy in the final basis set = -135.1515681638 + Total energy in the final basis set = -135.1515681638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.119 0.144 0.165 0.178 0.218 + 0.259 0.292 0.311 0.345 0.366 0.372 0.419 0.449 + 0.468 0.485 0.505 0.512 0.525 0.534 0.546 0.586 + 0.597 0.616 0.630 0.665 0.763 0.784 0.828 0.873 + 0.881 0.932 0.979 1.012 1.021 1.044 1.095 1.100 + 1.123 1.151 1.190 1.204 1.228 1.240 1.250 1.297 + 1.311 1.327 1.342 1.369 1.407 1.422 1.456 1.498 + 1.563 1.576 1.598 1.624 1.688 1.748 1.840 1.868 + 2.223 2.251 2.322 2.347 2.404 2.436 2.487 2.543 + 2.600 2.654 2.675 2.679 2.791 2.820 2.838 2.860 + 2.881 2.917 2.943 2.974 2.999 3.012 3.047 3.072 + 3.096 3.123 3.146 3.202 3.223 3.264 3.271 3.311 + 3.331 3.333 3.355 3.399 3.425 3.435 3.472 3.494 + 3.501 3.532 3.550 3.612 3.644 3.657 3.682 3.721 + 3.741 3.784 3.801 3.820 3.853 3.885 3.898 3.922 + 3.936 3.965 4.002 4.040 4.062 4.069 4.102 4.113 + 4.163 4.175 4.193 4.248 4.266 4.313 4.319 4.352 + 4.382 4.457 4.471 4.678 4.705 4.741 4.774 4.812 + 4.848 4.863 4.894 4.927 4.958 5.031 5.103 5.118 + 5.159 5.217 5.261 5.305 5.332 5.356 5.370 5.426 + 5.510 5.548 5.668 5.750 5.765 5.794 5.818 5.874 + 6.038 6.070 6.135 6.725 12.000 12.763 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324842 0.000000 + 2 C -0.129088 0.000000 + 3 N -0.422396 0.000000 + 4 H 0.105917 0.000000 + 5 H 0.098744 0.000000 + 6 H 0.097884 0.000000 + 7 H 0.116719 0.000000 + 8 H 0.114890 0.000000 + 9 H 0.170941 0.000000 + 10 H 0.171231 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0679 Y -0.5995 Z 0.3765 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.4223 XY 2.1264 YY -20.1396 + XZ -0.1893 YZ 0.1066 ZZ -19.1462 + Octopole Moments (Debye-Ang^2) + XXX 3.7255 XXY -3.3274 XYY -1.5715 + YYY -1.0344 XXZ -0.9446 XYZ 0.6631 + YYZ 0.5184 XZZ -2.1189 YZZ 0.6628 + ZZZ 3.1445 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8169 XXXY 22.3866 XXYY -36.1984 + XYYY 15.9979 YYYY -49.1283 XXXZ 18.2180 + XXYZ -2.0154 XYYZ 4.5246 YYYZ 0.1668 + XXZZ -36.6654 XYZZ 5.5429 YYZZ -19.3092 + XZZZ 15.8301 YZZZ 2.6426 ZZZZ -62.8257 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010163 -0.0009706 0.0009118 0.0009835 0.0000363 0.0000146 + 2 0.0001051 -0.0031120 0.0023887 0.0005247 -0.0000002 -0.0000219 + 3 0.0046323 -0.0024396 0.0011650 -0.0033495 -0.0000036 0.0000305 + 7 8 9 10 + 1 -0.0000182 0.0000514 -0.0000279 0.0000355 + 2 0.0000145 -0.0000092 0.0000648 0.0000455 + 3 -0.0000089 -0.0000537 0.0000192 0.0000083 + Max gradient component = 4.632E-03 + RMS gradient = 1.408E-03 + Gradient time: CPU 5.96 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959031861 -0.3666061972 -0.1469500693 + 2 C -0.1445209207 0.3012851137 -0.4510349015 + 3 N -1.1632304939 0.1749381208 0.5888966392 + 4 H 1.1575564872 -1.4404231022 -0.3335799257 + 5 H 1.4879386285 -0.1993966959 0.8900109393 + 6 H 1.9864918965 0.0328041279 -0.7837865437 + 7 H -0.5566858790 -0.0903971997 -1.3811659993 + 8 H 0.0112565836 1.3691136214 -0.6147643375 + 9 H -1.3526120407 -0.8028758477 0.7770066187 + 10 H -0.8181005944 0.5699555918 1.4557253204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151568164 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 80.000 90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053972 0.071943 0.075525 0.081257 + 0.082926 0.114664 0.136166 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220109 0.295937 0.346420 0.347058 + 0.347447 0.347898 0.347947 0.368109 0.453762 0.454432 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01687785 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01324468 + Step Taken. Stepsize is 0.171917 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171915 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.287790 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1898394035 -0.3788180785 -0.1268642886 + 2 C -0.1543328567 0.2679759340 -0.4587967438 + 3 N -1.1654475860 0.1954103601 0.5936111300 + 4 H 1.2072017923 -1.4299667378 -0.4170851142 + 5 H 1.4832646122 -0.2327601684 0.9128627416 + 6 H 1.9642519708 0.0615578201 -0.7565118545 + 7 H -0.5345606811 -0.1119396677 -1.4072077157 + 8 H -0.0083979542 1.3407634161 -0.5972468032 + 9 H -1.3746297918 -0.7719030122 0.8125052769 + 10 H -0.8031920558 0.6080776673 1.4450911119 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8910009948 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528176 + N ( 3) 2.529071 1.461226 + H ( 4) 1.090616 2.176816 3.048413 + H ( 5) 1.090167 2.194063 2.702023 1.810601 + H ( 6) 1.090918 2.149336 3.411124 1.706746 1.762040 + H ( 7) 2.164269 1.090134 2.120320 2.398182 3.077165 2.587967 + H ( 8) 2.148021 1.091484 2.017112 3.031021 2.642246 2.356497 + H ( 9) 2.759245 2.046138 1.013591 2.934416 2.910036 3.782143 + H ( 10) 2.723450 2.039970 1.013184 3.415115 2.493624 3.578336 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744486 + H ( 9) 2.463411 2.883982 + H ( 10) 2.954014 2.310773 1.622052 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802044091 3.48E-02 + 2 -134.9324780214 1.34E-02 + 3 -135.0970047952 3.99E-03 + 4 -135.1189981283 2.88E-03 + 5 -135.1486205848 2.85E-04 + 6 -135.1489145249 5.91E-05 + 7 -135.1489296149 8.49E-06 + 8 -135.1489299584 2.97E-06 + 9 -135.1489299922 8.94E-07 + 10 -135.1489299961 1.13E-07 + 11 -135.1489299963 2.77E-08 + 12 -135.1489299962 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.29 s + SCF energy in the final basis set = -135.1489299962 + Total energy in the final basis set = -135.1489299962 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.424 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.142 0.163 0.180 0.220 + 0.259 0.290 0.318 0.339 0.367 0.372 0.422 0.449 + 0.469 0.485 0.505 0.511 0.526 0.536 0.542 0.587 + 0.597 0.619 0.633 0.656 0.760 0.783 0.833 0.876 + 0.890 0.931 0.981 1.013 1.022 1.039 1.095 1.099 + 1.121 1.146 1.183 1.199 1.229 1.245 1.247 1.302 + 1.308 1.327 1.346 1.381 1.395 1.418 1.454 1.509 + 1.557 1.587 1.601 1.623 1.689 1.745 1.824 1.861 + 2.211 2.250 2.321 2.365 2.405 2.441 2.485 2.544 + 2.592 2.643 2.681 2.693 2.789 2.822 2.834 2.867 + 2.869 2.918 2.941 2.972 3.004 3.023 3.043 3.069 + 3.099 3.120 3.147 3.198 3.218 3.260 3.281 3.302 + 3.324 3.349 3.371 3.393 3.422 3.430 3.468 3.495 + 3.502 3.536 3.557 3.607 3.645 3.658 3.683 3.713 + 3.742 3.780 3.799 3.838 3.850 3.871 3.909 3.916 + 3.942 3.970 3.999 4.040 4.055 4.067 4.094 4.110 + 4.163 4.173 4.193 4.244 4.264 4.311 4.322 4.354 + 4.385 4.453 4.473 4.666 4.695 4.738 4.778 4.809 + 4.845 4.851 4.903 4.957 4.972 5.025 5.093 5.124 + 5.159 5.221 5.265 5.303 5.343 5.375 5.381 5.429 + 5.511 5.550 5.669 5.740 5.763 5.785 5.834 5.875 + 6.033 6.074 6.147 6.726 11.967 12.775 13.373 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.569 -0.505 + -0.479 -0.473 -0.424 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.142 0.163 0.180 0.220 + 0.259 0.290 0.318 0.339 0.367 0.372 0.422 0.449 + 0.469 0.485 0.505 0.511 0.526 0.536 0.542 0.587 + 0.597 0.619 0.633 0.656 0.760 0.783 0.833 0.876 + 0.890 0.931 0.981 1.013 1.022 1.039 1.095 1.099 + 1.121 1.146 1.183 1.199 1.229 1.245 1.247 1.302 + 1.308 1.327 1.346 1.381 1.395 1.418 1.454 1.509 + 1.557 1.587 1.601 1.623 1.689 1.745 1.824 1.861 + 2.211 2.250 2.321 2.365 2.405 2.441 2.485 2.544 + 2.592 2.643 2.681 2.693 2.789 2.822 2.834 2.867 + 2.869 2.918 2.941 2.972 3.004 3.023 3.043 3.069 + 3.099 3.120 3.147 3.198 3.218 3.260 3.281 3.302 + 3.324 3.349 3.371 3.393 3.422 3.430 3.468 3.495 + 3.502 3.536 3.557 3.607 3.645 3.658 3.683 3.713 + 3.742 3.780 3.799 3.838 3.850 3.871 3.909 3.916 + 3.942 3.970 3.999 4.040 4.055 4.067 4.094 4.110 + 4.163 4.173 4.193 4.244 4.264 4.311 4.322 4.354 + 4.385 4.453 4.473 4.666 4.695 4.738 4.778 4.809 + 4.845 4.851 4.903 4.957 4.972 5.025 5.093 5.124 + 5.159 5.221 5.265 5.303 5.343 5.375 5.381 5.429 + 5.511 5.550 5.669 5.740 5.763 5.785 5.834 5.875 + 6.033 6.074 6.147 6.726 11.967 12.775 13.373 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326249 0.000000 + 2 C -0.128705 0.000000 + 3 N -0.423331 0.000000 + 4 H 0.104191 0.000000 + 5 H 0.102540 0.000000 + 6 H 0.096859 0.000000 + 7 H 0.119124 0.000000 + 8 H 0.113838 0.000000 + 9 H 0.168751 0.000000 + 10 H 0.172982 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0787 Y -0.5989 Z 0.3625 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.4357 XY 2.1032 YY -20.2847 + XZ -0.1786 YZ 0.2663 ZZ -18.9694 + Octopole Moments (Debye-Ang^2) + XXX 3.7872 XXY -3.4242 XYY -1.4054 + YYY -0.5605 XXZ -0.8453 XYZ 0.8376 + YYZ 0.4007 XZZ -1.9671 YZZ 0.6370 + ZZZ 2.7863 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.1222 XXXY 23.2725 XXYY -36.2142 + XYYY 16.7366 YYYY -49.2947 XXXZ 18.2420 + XXYZ -2.1956 XYYZ 4.2604 YYYZ -0.0410 + XXZZ -36.6579 XYZZ 5.6797 YYZZ -19.1886 + XZZZ 15.7935 YZZZ 2.1469 ZZZZ -63.1198 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0043812 -0.0046944 0.0053570 0.0027295 0.0020724 -0.0018120 + 2 -0.0002316 -0.0137333 0.0093283 0.0029069 0.0026149 -0.0029199 + 3 0.0160833 -0.0108999 0.0039556 -0.0097310 0.0008004 -0.0014791 + 7 8 9 10 + 1 0.0035064 -0.0029443 0.0005317 -0.0003652 + 2 0.0016342 0.0000324 0.0003082 0.0000600 + 3 -0.0031026 0.0043557 -0.0009087 0.0009265 + Max gradient component = 1.608E-02 + RMS gradient = 5.566E-03 + Gradient time: CPU 6.03 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1898394035 -0.3788180785 -0.1268642886 + 2 C -0.1543328567 0.2679759340 -0.4587967438 + 3 N -1.1654475860 0.1954103601 0.5936111300 + 4 H 1.2072017923 -1.4299667378 -0.4170851142 + 5 H 1.4832646122 -0.2327601684 0.9128627416 + 6 H 1.9642519708 0.0615578201 -0.7565118545 + 7 H -0.5345606811 -0.1119396677 -1.4072077157 + 8 H -0.0083979542 1.3407634161 -0.5972468032 + 9 H -1.3746297918 -0.7719030122 0.8125052769 + 10 H -0.8031920558 0.6080776673 1.4450911119 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148929996 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 89.850 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953029 0.045010 0.063432 0.071943 0.075590 0.081400 + 0.083181 0.114675 0.144917 0.160000 0.164494 0.222737 + 0.296324 0.346505 0.347353 0.347457 0.347936 0.349978 + 0.368949 0.453845 0.454608 1.052487 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007233 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075519 + Step Taken. Stepsize is 0.088841 + + Maximum Tolerance Cnvgd? + Gradient 0.009754 0.000300 NO + Displacement 0.064074 0.001200 NO + Energy change 0.002638 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079426 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1935247744 -0.3790762204 -0.1310512742 + 2 C -0.1536178409 0.2686044157 -0.4556692456 + 3 N -1.1700026875 0.1952335650 0.5937748081 + 4 H 1.2198882291 -1.4288472916 -0.4264470301 + 5 H 1.4770068792 -0.2446619147 0.9109588265 + 6 H 1.9726068396 0.0746644674 -0.7485282936 + 7 H -0.5506830788 -0.1166147464 -1.3937703835 + 8 H 0.0050832935 1.3384936398 -0.6100536951 + 9 H -1.3839558168 -0.7701357162 0.8187763803 + 10 H -0.8058537388 0.6107373342 1.4423676478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8003121322 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.529595 + N ( 3) 2.538004 1.462790 + H ( 4) 1.090859 2.183739 3.064322 + H ( 5) 1.088216 2.188619 2.701994 1.804733 + H ( 6) 1.092761 2.155043 3.419402 1.711978 1.761104 + H ( 7) 2.169241 1.089077 2.105028 2.406780 3.072409 2.611497 + H ( 8) 2.142868 1.092558 2.033980 3.027811 2.643184 2.342560 + H ( 9) 2.774618 2.053515 1.014071 2.960487 2.910280 3.799558 + H ( 10) 2.729999 2.035930 1.012599 3.428703 2.495106 3.578721 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743682 + H ( 9) 2.452916 2.901259 + H ( 10) 2.939019 2.323721 1.621690 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.31E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0754246291 3.47E-02 + 2 -134.9326512074 1.34E-02 + 3 -135.0975288875 3.99E-03 + 4 -135.1195620449 2.87E-03 + 5 -135.1491269344 2.86E-04 + 6 -135.1494252357 5.88E-05 + 7 -135.1494402319 8.52E-06 + 8 -135.1494405767 3.02E-06 + 9 -135.1494406119 8.89E-07 + 10 -135.1494406159 1.12E-07 + 11 -135.1494406160 2.75E-08 + 12 -135.1494406159 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.53 s + SCF energy in the final basis set = -135.1494406159 + Total energy in the final basis set = -135.1494406159 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.141 0.163 0.181 0.220 + 0.260 0.291 0.319 0.337 0.366 0.373 0.421 0.450 + 0.469 0.485 0.506 0.510 0.525 0.535 0.540 0.586 + 0.597 0.616 0.632 0.655 0.762 0.783 0.836 0.877 + 0.890 0.929 0.981 1.014 1.020 1.038 1.094 1.099 + 1.120 1.144 1.181 1.202 1.230 1.247 1.248 1.296 + 1.307 1.329 1.343 1.379 1.392 1.419 1.455 1.509 + 1.555 1.587 1.598 1.622 1.688 1.744 1.825 1.862 + 2.210 2.246 2.318 2.367 2.401 2.441 2.485 2.543 + 2.591 2.645 2.679 2.689 2.789 2.823 2.835 2.866 + 2.869 2.921 2.942 2.971 3.004 3.021 3.039 3.068 + 3.096 3.119 3.149 3.195 3.220 3.261 3.284 3.303 + 3.328 3.346 3.366 3.394 3.420 3.429 3.471 3.495 + 3.502 3.534 3.558 3.603 3.643 3.655 3.682 3.710 + 3.738 3.781 3.798 3.838 3.850 3.874 3.906 3.916 + 3.939 3.968 4.001 4.042 4.055 4.068 4.094 4.112 + 4.163 4.165 4.191 4.244 4.266 4.311 4.320 4.354 + 4.384 4.452 4.470 4.662 4.702 4.737 4.780 4.806 + 4.845 4.856 4.906 4.948 4.966 5.029 5.089 5.122 + 5.150 5.221 5.260 5.303 5.338 5.374 5.379 5.425 + 5.511 5.548 5.668 5.746 5.762 5.779 5.831 5.874 + 6.035 6.072 6.140 6.726 11.934 12.753 13.364 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.473 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.112 0.118 0.141 0.163 0.181 0.220 + 0.260 0.291 0.319 0.337 0.366 0.373 0.421 0.450 + 0.469 0.485 0.506 0.510 0.525 0.535 0.540 0.586 + 0.597 0.616 0.632 0.655 0.762 0.783 0.836 0.877 + 0.890 0.929 0.981 1.014 1.020 1.038 1.094 1.099 + 1.120 1.144 1.181 1.202 1.230 1.247 1.248 1.296 + 1.307 1.329 1.343 1.379 1.392 1.419 1.455 1.509 + 1.555 1.587 1.598 1.622 1.688 1.744 1.825 1.862 + 2.210 2.246 2.318 2.367 2.401 2.441 2.485 2.543 + 2.591 2.645 2.679 2.689 2.789 2.823 2.835 2.866 + 2.869 2.921 2.942 2.971 3.004 3.021 3.039 3.068 + 3.096 3.119 3.149 3.195 3.220 3.261 3.284 3.303 + 3.328 3.346 3.366 3.394 3.420 3.429 3.471 3.495 + 3.502 3.534 3.558 3.603 3.643 3.655 3.682 3.710 + 3.738 3.781 3.798 3.838 3.850 3.874 3.906 3.916 + 3.939 3.968 4.001 4.042 4.055 4.068 4.094 4.112 + 4.163 4.165 4.191 4.244 4.266 4.311 4.320 4.354 + 4.384 4.452 4.470 4.662 4.702 4.737 4.780 4.806 + 4.845 4.856 4.906 4.948 4.966 5.029 5.089 5.122 + 5.150 5.221 5.260 5.303 5.338 5.374 5.379 5.425 + 5.511 5.548 5.668 5.746 5.762 5.779 5.831 5.874 + 6.035 6.072 6.140 6.726 11.934 12.753 13.364 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325899 0.000000 + 2 C -0.127802 0.000000 + 3 N -0.423794 0.000000 + 4 H 0.104421 0.000000 + 5 H 0.102492 0.000000 + 6 H 0.096424 0.000000 + 7 H 0.118801 0.000000 + 8 H 0.113419 0.000000 + 9 H 0.170032 0.000000 + 10 H 0.171906 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0743 Y -0.6011 Z 0.3720 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -24.3884 XY 2.1397 YY -20.2774 + XZ -0.2029 YZ 0.2265 ZZ -19.0102 + Octopole Moments (Debye-Ang^2) + XXX 3.7489 XXY -3.4798 XYY -1.3621 + YYY -0.5760 XXZ -0.8383 XYZ 0.8295 + YYZ 0.3899 XZZ -2.0061 YZZ 0.6239 + ZZZ 2.8447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.9801 XXXY 23.4051 XXYY -36.3185 + XYYY 16.7699 YYYY -49.3065 XXXZ 18.3017 + XXYZ -2.2649 XYYZ 4.2838 YYYZ -0.0839 + XXZZ -36.7781 XYZZ 5.7232 YYZZ -19.1068 + XZZZ 16.0159 YZZZ 2.0694 ZZZZ -63.2121 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0041432 -0.0032177 0.0025782 0.0030030 0.0013296 -0.0004525 + 2 -0.0002084 -0.0112243 0.0067163 0.0025157 0.0022138 -0.0021827 + 3 0.0158548 -0.0087876 0.0033118 -0.0089774 -0.0005110 -0.0019104 + 7 8 9 10 + 1 0.0018727 -0.0008717 -0.0002741 0.0001757 + 2 0.0016056 0.0005673 0.0000368 -0.0000400 + 3 -0.0015653 0.0027243 0.0000776 -0.0002168 + Max gradient component = 1.585E-02 + RMS gradient = 4.738E-03 + Gradient time: CPU 5.95 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1935247744 -0.3790762204 -0.1310512742 + 2 C -0.1536178409 0.2686044157 -0.4556692456 + 3 N -1.1700026875 0.1952335650 0.5937748081 + 4 H 1.2198882291 -1.4288472916 -0.4264470301 + 5 H 1.4770068792 -0.2446619147 0.9109588265 + 6 H 1.9726068396 0.0746644674 -0.7485282936 + 7 H -0.5506830788 -0.1166147464 -1.3937703835 + 8 H 0.0050832935 1.3384936398 -0.6100536951 + 9 H -1.3839558168 -0.7701357162 0.8187763803 + 10 H -0.8058537388 0.6107373342 1.4423676478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149440616 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.022869 0.045023 0.071943 0.075716 0.081524 0.082880 + 0.114738 0.140968 0.159457 0.160000 0.185451 0.233859 + 0.296567 0.346550 0.347387 0.347485 0.347936 0.356808 + 0.384559 0.453994 0.458799 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00092778 + Step Taken. Stepsize is 0.196167 + + Maximum Tolerance Cnvgd? + Gradient 0.003478 0.000300 NO + Displacement 0.144056 0.001200 NO + Energy change -0.000511 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.155908 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1963500648 -0.3796494176 -0.1416608519 + 2 C -0.1523812447 0.2742634385 -0.4539449372 + 3 N -1.1675954299 0.1980622656 0.5956710619 + 4 H 1.2296523929 -1.4276913203 -0.4420368810 + 5 H 1.4515616371 -0.2784998152 0.9105943828 + 6 H 1.9878139219 0.1018639898 -0.7224552808 + 7 H -0.5770974523 -0.1291487767 -1.3714865839 + 8 H 0.0162362374 1.3372583857 -0.6419591748 + 9 H -1.3698202046 -0.7689519521 0.8235107551 + 10 H -0.8107230693 0.6208907352 1.4441252504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7737619681 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531078 + N ( 3) 2.542764 1.462245 + H ( 4) 1.090746 2.192444 3.076802 + H ( 5) 1.087477 2.177188 2.680722 1.788714 + H ( 6) 1.093431 2.163852 3.421011 1.730024 1.760424 + H ( 7) 2.172634 1.088581 2.079775 2.411314 3.057067 2.655820 + H ( 8) 2.142601 1.092584 2.056928 3.026102 2.661063 2.328046 + H ( 9) 2.769177 2.049963 1.013865 2.965267 2.865017 3.797636 + H ( 10) 2.746660 2.038685 1.012925 3.452163 2.492286 3.577048 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742012 + H ( 9) 2.419870 2.916312 + H ( 10) 2.923151 2.355588 1.621547 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000055 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.27E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736878616 3.47E-02 + 2 -134.9331802683 1.34E-02 + 3 -135.0981308144 3.99E-03 + 4 -135.1202021287 2.87E-03 + 5 -135.1497002995 2.87E-04 + 6 -135.1500012081 5.85E-05 + 7 -135.1500160647 8.53E-06 + 8 -135.1500164091 3.08E-06 + 9 -135.1500164458 8.81E-07 + 10 -135.1500164498 1.10E-07 + 11 -135.1500164499 2.68E-08 + 12 -135.1500164498 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 25.82 s + SCF energy in the final basis set = -135.1500164498 + Total energy in the final basis set = -135.1500164498 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.472 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.141 0.162 0.183 0.221 + 0.260 0.293 0.319 0.336 0.365 0.376 0.419 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.539 0.586 + 0.598 0.613 0.628 0.654 0.766 0.784 0.842 0.882 + 0.895 0.924 0.982 1.015 1.016 1.037 1.095 1.098 + 1.118 1.144 1.177 1.208 1.236 1.247 1.253 1.285 + 1.308 1.331 1.339 1.375 1.388 1.418 1.458 1.510 + 1.555 1.583 1.595 1.623 1.688 1.741 1.823 1.861 + 2.212 2.242 2.314 2.367 2.397 2.445 2.488 2.541 + 2.594 2.646 2.676 2.684 2.792 2.828 2.840 2.860 + 2.870 2.923 2.948 2.970 3.007 3.018 3.031 3.065 + 3.092 3.120 3.153 3.192 3.225 3.261 3.285 3.310 + 3.333 3.341 3.359 3.395 3.420 3.431 3.473 3.497 + 3.502 3.534 3.558 3.597 3.645 3.651 3.679 3.712 + 3.728 3.779 3.796 3.835 3.856 3.881 3.899 3.919 + 3.938 3.970 4.005 4.041 4.061 4.066 4.098 4.116 + 4.155 4.158 4.194 4.243 4.274 4.309 4.319 4.350 + 4.390 4.448 4.468 4.659 4.706 4.733 4.789 4.808 + 4.844 4.874 4.910 4.930 4.958 5.035 5.086 5.125 + 5.136 5.219 5.261 5.303 5.334 5.369 5.380 5.415 + 5.510 5.547 5.667 5.747 5.758 5.783 5.826 5.872 + 6.040 6.071 6.132 6.726 11.878 12.732 13.386 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.694 -0.569 -0.504 + -0.480 -0.472 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.118 0.141 0.162 0.183 0.221 + 0.260 0.293 0.319 0.336 0.365 0.376 0.419 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.539 0.586 + 0.598 0.613 0.628 0.654 0.766 0.784 0.842 0.882 + 0.895 0.924 0.982 1.015 1.016 1.037 1.095 1.098 + 1.118 1.144 1.177 1.208 1.236 1.247 1.253 1.285 + 1.308 1.331 1.339 1.375 1.388 1.418 1.458 1.510 + 1.555 1.583 1.595 1.623 1.688 1.741 1.823 1.861 + 2.212 2.242 2.314 2.367 2.397 2.445 2.488 2.541 + 2.594 2.646 2.676 2.684 2.792 2.828 2.840 2.860 + 2.870 2.923 2.948 2.970 3.007 3.018 3.031 3.065 + 3.092 3.120 3.153 3.192 3.225 3.261 3.285 3.310 + 3.333 3.341 3.359 3.395 3.420 3.431 3.473 3.497 + 3.502 3.534 3.558 3.597 3.645 3.651 3.679 3.712 + 3.728 3.779 3.796 3.835 3.856 3.881 3.899 3.919 + 3.938 3.970 4.005 4.041 4.061 4.066 4.098 4.116 + 4.155 4.158 4.194 4.243 4.274 4.309 4.319 4.350 + 4.390 4.448 4.468 4.659 4.706 4.733 4.789 4.808 + 4.844 4.874 4.910 4.930 4.958 5.035 5.086 5.125 + 5.136 5.219 5.261 5.303 5.334 5.369 5.380 5.415 + 5.510 5.547 5.667 5.747 5.758 5.783 5.826 5.872 + 6.040 6.071 6.132 6.726 11.878 12.732 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326139 0.000000 + 2 C -0.125909 0.000000 + 3 N -0.424015 0.000000 + 4 H 0.105404 0.000000 + 5 H 0.101074 0.000000 + 6 H 0.096632 0.000000 + 7 H 0.117616 0.000000 + 8 H 0.113133 0.000000 + 9 H 0.171235 0.000000 + 10 H 0.170967 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0706 Y -0.5944 Z 0.3878 + Tot 1.2845 + Quadrupole Moments (Debye-Ang) + XX -24.3880 XY 2.1456 YY -20.2083 + XZ -0.2223 YZ 0.1597 ZZ -19.0807 + Octopole Moments (Debye-Ang^2) + XXX 3.7134 XXY -3.4210 XYY -1.3362 + YYY -0.6854 XXZ -0.8782 XYZ 0.7251 + YYZ 0.4151 XZZ -2.1217 YZZ 0.6215 + ZZZ 3.0709 + Hexadecapole Moments (Debye-Ang^3) + XXXX -179.0012 XXXY 23.5072 XXYY -36.2671 + XYYY 16.8081 YYYY -49.4177 XXXZ 18.4127 + XXYZ -2.3188 XYYZ 4.3151 YYYZ -0.1545 + XXZZ -36.9151 XYZZ 5.7453 YYZZ -19.0041 + XZZZ 16.1956 YZZZ 2.0173 ZZZZ -63.5338 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0035491 -0.0013576 0.0004709 0.0028524 0.0002630 0.0005178 + 2 -0.0008973 -0.0066496 0.0034815 0.0015806 0.0011065 -0.0003715 + 3 0.0112214 -0.0045527 0.0013602 -0.0062009 -0.0011888 -0.0014536 + 7 8 9 10 + 1 -0.0002830 0.0010577 -0.0002477 0.0002756 + 2 0.0010969 0.0005169 0.0000435 0.0000923 + 3 0.0004251 0.0003963 0.0002168 -0.0002237 + Max gradient component = 1.122E-02 + RMS gradient = 3.043E-03 + Gradient time: CPU 5.99 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1963500648 -0.3796494176 -0.1416608519 + 2 C -0.1523812447 0.2742634385 -0.4539449372 + 3 N -1.1675954299 0.1980622656 0.5956710619 + 4 H 1.2296523929 -1.4276913203 -0.4420368810 + 5 H 1.4515616371 -0.2784998152 0.9105943828 + 6 H 1.9878139219 0.1018639898 -0.7224552808 + 7 H -0.5770974523 -0.1291487767 -1.3714865839 + 8 H 0.0162362374 1.3372583857 -0.6419591748 + 9 H -1.3698202046 -0.7689519521 0.8235107551 + 10 H -0.8107230693 0.6208907352 1.4441252504 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150016450 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015599 0.045020 0.071944 0.075552 0.081543 0.083371 + 0.114765 0.147906 0.159965 0.160000 0.162622 0.187448 + 0.240858 0.296556 0.346565 0.347390 0.347482 0.347958 + 0.360612 0.389861 0.454006 0.459010 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00019865 + Step Taken. Stepsize is 0.098481 + + Maximum Tolerance Cnvgd? + Gradient 0.001877 0.000300 NO + Displacement 0.069028 0.001200 NO + Energy change -0.000576 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089320 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1968139793 -0.3779057146 -0.1470396579 + 2 C -0.1524141894 0.2786907026 -0.4560565115 + 3 N -1.1625514475 0.1988738764 0.5976271073 + 4 H 1.2240668216 -1.4246365022 -0.4511341109 + 5 H 1.4350237671 -0.2993707849 0.9123120524 + 6 H 1.9980577759 0.1127092565 -0.7038784201 + 7 H -0.5815871291 -0.1377256246 -1.3666886033 + 8 H 0.0095282805 1.3393557168 -0.6579874668 + 9 H -1.3543383189 -0.7693773911 0.8289872836 + 10 H -0.8086026863 0.6277839980 1.4442160677 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7909444283 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532001 + N ( 3) 2.540435 1.461847 + H ( 4) 1.090349 2.189988 3.071096 + H ( 5) 1.088640 2.174062 2.663582 1.780368 + H ( 6) 1.092137 2.171059 3.419180 1.739648 1.760366 + H ( 7) 2.169779 1.089423 2.075899 2.398909 3.047408 2.675183 + H ( 8) 2.149349 1.091793 2.061804 3.026144 2.680168 2.336882 + H ( 9) 2.759394 2.048025 1.013815 2.952329 2.829910 3.790292 + H ( 10) 2.750491 2.040462 1.012895 3.454928 2.485236 3.571688 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741679 + H ( 9) 2.411871 2.918558 + H ( 10) 2.922110 2.365361 1.621232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000055 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.21E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0733010961 3.47E-02 + 2 -134.9333831449 1.34E-02 + 3 -135.0982960715 3.99E-03 + 4 -135.1203500009 2.87E-03 + 5 -135.1498330542 2.87E-04 + 6 -135.1501340029 5.84E-05 + 7 -135.1501488146 8.52E-06 + 8 -135.1501491586 3.10E-06 + 9 -135.1501491956 8.79E-07 + 10 -135.1501491995 1.09E-07 + 11 -135.1501491996 2.66E-08 + 12 -135.1501491995 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.12 s + SCF energy in the final basis set = -135.1501491995 + Total energy in the final basis set = -135.1501491995 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.141 0.162 0.183 0.222 + 0.259 0.294 0.320 0.336 0.365 0.376 0.418 0.451 + 0.467 0.485 0.507 0.511 0.524 0.533 0.539 0.586 + 0.599 0.611 0.625 0.654 0.768 0.784 0.844 0.885 + 0.898 0.923 0.983 1.014 1.016 1.037 1.095 1.098 + 1.116 1.144 1.176 1.212 1.238 1.247 1.255 1.281 + 1.308 1.331 1.338 1.375 1.387 1.418 1.459 1.507 + 1.557 1.578 1.595 1.624 1.688 1.740 1.823 1.859 + 2.212 2.242 2.313 2.367 2.396 2.449 2.490 2.540 + 2.595 2.646 2.675 2.682 2.794 2.830 2.843 2.857 + 2.871 2.925 2.949 2.972 3.009 3.017 3.030 3.063 + 3.091 3.120 3.153 3.193 3.227 3.260 3.285 3.311 + 3.333 3.343 3.358 3.395 3.421 3.432 3.471 3.497 + 3.499 3.536 3.557 3.594 3.645 3.651 3.677 3.717 + 3.723 3.775 3.796 3.835 3.858 3.883 3.898 3.924 + 3.937 3.971 4.004 4.040 4.064 4.066 4.101 4.117 + 4.149 4.157 4.198 4.243 4.276 4.305 4.322 4.349 + 4.394 4.447 4.468 4.658 4.705 4.731 4.788 4.813 + 4.843 4.885 4.910 4.924 4.953 5.037 5.086 5.125 + 5.132 5.217 5.265 5.301 5.333 5.367 5.380 5.412 + 5.509 5.548 5.668 5.746 5.756 5.788 5.823 5.871 + 6.041 6.072 6.130 6.727 11.850 12.728 13.404 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.141 0.162 0.183 0.222 + 0.259 0.294 0.320 0.336 0.365 0.376 0.418 0.451 + 0.467 0.485 0.507 0.511 0.524 0.533 0.539 0.586 + 0.599 0.611 0.625 0.654 0.768 0.784 0.844 0.885 + 0.898 0.923 0.983 1.014 1.016 1.037 1.095 1.098 + 1.116 1.144 1.176 1.212 1.238 1.247 1.255 1.281 + 1.308 1.331 1.338 1.375 1.387 1.418 1.459 1.507 + 1.557 1.578 1.595 1.624 1.688 1.740 1.823 1.859 + 2.212 2.242 2.313 2.367 2.396 2.449 2.490 2.540 + 2.595 2.646 2.675 2.682 2.794 2.830 2.843 2.857 + 2.871 2.925 2.949 2.972 3.009 3.017 3.030 3.063 + 3.091 3.120 3.153 3.193 3.227 3.260 3.285 3.311 + 3.333 3.343 3.358 3.395 3.421 3.432 3.471 3.497 + 3.499 3.536 3.557 3.594 3.645 3.651 3.677 3.717 + 3.723 3.775 3.796 3.835 3.858 3.883 3.898 3.924 + 3.937 3.971 4.004 4.040 4.064 4.066 4.101 4.117 + 4.149 4.157 4.198 4.243 4.276 4.305 4.322 4.349 + 4.394 4.447 4.468 4.658 4.705 4.731 4.788 4.813 + 4.843 4.885 4.910 4.924 4.953 5.037 5.086 5.125 + 5.132 5.217 5.265 5.301 5.333 5.367 5.380 5.412 + 5.509 5.548 5.668 5.746 5.756 5.788 5.823 5.871 + 6.041 6.072 6.130 6.727 11.850 12.728 13.404 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326997 0.000000 + 2 C -0.124925 0.000000 + 3 N -0.424058 0.000000 + 4 H 0.105859 0.000000 + 5 H 0.099999 0.000000 + 6 H 0.097643 0.000000 + 7 H 0.116583 0.000000 + 8 H 0.113519 0.000000 + 9 H 0.171435 0.000000 + 10 H 0.170942 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0725 Y -0.5858 Z 0.3914 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.4188 XY 2.1278 YY -20.1591 + XZ -0.2208 YZ 0.1314 ZZ -19.1056 + Octopole Moments (Debye-Ang^2) + XXX 3.7352 XXY -3.3389 XYY -1.3721 + YYY -0.7453 XXZ -0.9012 XYZ 0.6739 + YYZ 0.4461 XZZ -2.1785 YZZ 0.5962 + ZZZ 3.1903 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.3234 XXXY 23.4809 XXYY -36.1770 + XYYY 16.7771 YYYY -49.4423 XXXZ 18.4295 + XXYZ -2.3364 XYYZ 4.3292 YYYZ -0.1602 + XXZZ -36.9831 XYZZ 5.7369 YYZZ -18.9726 + XZZZ 16.2020 YZZZ 2.0341 ZZZZ -63.8421 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024790 -0.0009600 0.0006179 0.0021114 0.0000697 0.0003209 + 2 -0.0009715 -0.0043928 0.0028191 0.0013154 0.0004778 0.0000195 + 3 0.0074142 -0.0030397 0.0011394 -0.0046747 -0.0005830 -0.0005125 + 7 8 9 10 + 1 -0.0004497 0.0008494 -0.0001800 0.0000994 + 2 0.0004864 0.0002176 -0.0000150 0.0000434 + 3 0.0003673 -0.0001854 0.0001982 -0.0001239 + Max gradient component = 7.414E-03 + RMS gradient = 2.094E-03 + Gradient time: CPU 5.94 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1968139793 -0.3779057146 -0.1470396579 + 2 C -0.1524141894 0.2786907026 -0.4560565115 + 3 N -1.1625514475 0.1988738764 0.5976271073 + 4 H 1.2240668216 -1.4246365022 -0.4511341109 + 5 H 1.4350237671 -0.2993707849 0.9123120524 + 6 H 1.9980577759 0.1127092565 -0.7038784201 + 7 H -0.5815871291 -0.1377256246 -1.3666886033 + 8 H 0.0095282805 1.3393557168 -0.6579874668 + 9 H -1.3543383189 -0.7693773911 0.8289872836 + 10 H -0.8086026863 0.6277839980 1.4442160677 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150149199 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012991 0.045007 0.071952 0.074815 0.081444 0.082775 + 0.114793 0.140012 0.158717 0.159980 0.160000 0.160183 + 0.182466 0.229006 0.296556 0.346583 0.347373 0.347510 + 0.347957 0.354666 0.378960 0.453979 0.457990 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005472 + Step Taken. Stepsize is 0.046673 + + Maximum Tolerance Cnvgd? + Gradient 0.001373 0.000300 NO + Displacement 0.029181 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052113 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1968666495 -0.3760459914 -0.1491868634 + 2 C -0.1527589505 0.2811327113 -0.4579739937 + 3 N -1.1590228176 0.1991096199 0.5986020844 + 4 H 1.2172021925 -1.4221923092 -0.4554977080 + 5 H 1.4260646741 -0.3106701295 0.9139070516 + 6 H 2.0040682533 0.1162903357 -0.6938728536 + 7 H -0.5801178576 -0.1427745089 -1.3666512467 + 8 H 0.0008845434 1.3414944350 -0.6644064841 + 9 H -1.3437391876 -0.7698358633 0.8320478381 + 10 H -0.8054506463 0.6318892332 1.4433899161 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8147153038 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532554 + N ( 3) 2.537756 1.461386 + H ( 4) 1.090258 2.185890 3.063689 + H ( 5) 1.089484 2.173700 2.653671 1.776056 + H ( 6) 1.091170 2.175942 3.417967 1.744394 1.761062 + H ( 7) 2.166635 1.089967 2.077074 2.386937 3.042023 2.682865 + H ( 8) 2.155405 1.091141 2.060490 3.026720 2.692928 2.348348 + H ( 9) 2.751830 2.046247 1.013643 2.939688 2.808798 3.784372 + H ( 10) 2.749820 2.040642 1.012906 3.451978 2.479603 3.567510 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741771 + H ( 9) 2.410519 2.916351 + H ( 10) 2.923561 2.365697 1.621212 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737090148 3.47E-02 + 2 -134.9335029811 1.34E-02 + 3 -135.0983615047 3.98E-03 + 4 -135.1203945959 2.87E-03 + 5 -135.1498637450 2.87E-04 + 6 -135.1501640570 5.84E-05 + 7 -135.1501788450 8.51E-06 + 8 -135.1501791881 3.09E-06 + 9 -135.1501792250 8.79E-07 + 10 -135.1501792290 1.09E-07 + 11 -135.1501792290 2.64E-08 + 12 -135.1501792290 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.58 s + SCF energy in the final basis set = -135.1501792290 + Total energy in the final basis set = -135.1501792290 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.539 0.586 + 0.599 0.611 0.623 0.655 0.769 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.506 + 1.558 1.576 1.596 1.625 1.688 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.395 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.832 2.844 2.856 + 2.872 2.925 2.949 2.973 3.009 3.016 3.030 3.062 + 3.092 3.120 3.152 3.194 3.227 3.259 3.285 3.311 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.835 3.858 3.883 3.898 3.928 + 3.937 3.972 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.243 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.822 5.871 + 6.041 6.072 6.129 6.727 11.841 12.729 13.413 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.539 0.586 + 0.599 0.611 0.623 0.655 0.769 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.506 + 1.558 1.576 1.596 1.625 1.688 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.395 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.832 2.844 2.856 + 2.872 2.925 2.949 2.973 3.009 3.016 3.030 3.062 + 3.092 3.120 3.152 3.194 3.227 3.259 3.285 3.311 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.835 3.858 3.883 3.898 3.928 + 3.937 3.972 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.243 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.822 5.871 + 6.041 6.072 6.129 6.727 11.841 12.729 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327681 0.000000 + 2 C -0.124562 0.000000 + 3 N -0.423907 0.000000 + 4 H 0.105935 0.000000 + 5 H 0.099514 0.000000 + 6 H 0.098443 0.000000 + 7 H 0.115996 0.000000 + 8 H 0.113847 0.000000 + 9 H 0.171312 0.000000 + 10 H 0.171103 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0755 Y -0.5803 Z 0.3916 + Tot 1.2833 + Quadrupole Moments (Debye-Ang) + XX -24.4461 XY 2.1105 YY -20.1320 + XZ -0.2134 YZ 0.1219 ZZ -19.1155 + Octopole Moments (Debye-Ang^2) + XXX 3.7675 XXY -3.2820 XYY -1.4112 + YYY -0.7734 XXZ -0.9204 XYZ 0.6490 + YYZ 0.4693 XZZ -2.1971 YZZ 0.5729 + ZZZ 3.2406 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7808 XXXY 23.4414 XXYY -36.1230 + XYYY 16.7478 YYYY -49.4414 XXXZ 18.4085 + XXYZ -2.3416 XYYZ 4.3373 YYYZ -0.1516 + XXZZ -37.0141 XYZZ 5.7247 YYZZ -18.9618 + XZZZ 16.1702 YZZZ 2.0566 ZZZZ -64.0137 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016346 -0.0010773 0.0010427 0.0014890 0.0000193 0.0001015 + 2 -0.0006673 -0.0036358 0.0028320 0.0011677 0.0000478 0.0000282 + 3 0.0054724 -0.0025858 0.0012157 -0.0039585 -0.0001027 0.0000313 + 7 8 9 10 + 1 -0.0001485 0.0002152 -0.0000500 0.0000428 + 2 0.0000898 0.0000196 0.0000619 0.0000562 + 3 0.0000676 -0.0001261 0.0000224 -0.0000364 + Max gradient component = 5.472E-03 + RMS gradient = 1.674E-03 + Gradient time: CPU 6.01 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1968666495 -0.3760459914 -0.1491868634 + 2 C -0.1527589505 0.2811327113 -0.4579739937 + 3 N -1.1590228176 0.1991096199 0.5986020844 + 4 H 1.2172021925 -1.4221923092 -0.4554977080 + 5 H 1.4260646741 -0.3106701295 0.9139070516 + 6 H 2.0040682533 0.1162903357 -0.6938728536 + 7 H -0.5801178576 -0.1427745089 -1.3666512467 + 8 H 0.0008845434 1.3414944350 -0.6644064841 + 9 H -1.3437391876 -0.7698358633 0.8320478381 + 10 H -0.8054506463 0.6318892332 1.4433899161 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150179229 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014053 0.044973 0.071911 0.073058 0.079463 0.081723 + 0.114797 0.130718 0.157392 0.159994 0.160017 0.160229 + 0.180475 0.224826 0.296560 0.346585 0.347008 0.347498 + 0.347987 0.352370 0.377938 0.453996 0.457521 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000188 + Step Taken. Stepsize is 0.004418 + + Maximum Tolerance Cnvgd? + Gradient 0.000261 0.000300 YES + Displacement 0.002334 0.001200 NO + Energy change -0.000030 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005710 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1968765385 -0.3755740867 -0.1490443189 + 2 C -0.1528225275 0.2812649222 -0.4583741802 + 3 N -1.1586624999 0.1990509272 0.5986440640 + 4 H 1.2158940977 -1.4217832068 -0.4554483173 + 5 H 1.4256288582 -0.3112536169 0.9143239565 + 6 H 2.0043958312 0.1158413944 -0.6937641510 + 7 H -0.5789812316 -0.1431348317 -1.3674069606 + 8 H -0.0006055264 1.3418814982 -0.6641682056 + 9 H -1.3428457141 -0.7699249989 0.8323283081 + 10 H -0.8048809731 0.6320295317 1.4432675455 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8174191289 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532583 + N ( 3) 2.537281 1.461424 + H ( 4) 1.090320 2.184895 3.062145 + H ( 5) 1.089595 2.174141 2.653041 1.775821 + H ( 6) 1.091007 2.176319 3.417921 1.744368 1.761627 + H ( 7) 2.166127 1.089985 2.078095 2.384992 3.041878 2.682294 + H ( 8) 2.156147 1.091068 2.059576 3.026760 2.694186 2.350336 + H ( 9) 2.751144 2.046233 1.013630 2.937761 2.807411 3.783856 + H ( 10) 2.749137 2.040700 1.012927 3.450623 2.478858 3.567267 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741935 + H ( 9) 2.411471 2.915620 + H ( 10) 2.924346 2.364748 1.621151 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0736848920 3.47E-02 + 2 -134.9335104707 1.34E-02 + 3 -135.0983668981 3.98E-03 + 4 -135.1203950253 2.87E-03 + 5 -135.1498648119 2.87E-04 + 6 -135.1501651812 5.84E-05 + 7 -135.1501799680 8.50E-06 + 8 -135.1501803111 3.09E-06 + 9 -135.1501803479 8.79E-07 + 10 -135.1501803519 1.09E-07 + 11 -135.1501803519 2.64E-08 + 12 -135.1501803518 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.76 s + SCF energy in the final basis set = -135.1501803518 + Total energy in the final basis set = -135.1501803518 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.888 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.842 12.729 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.451 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.888 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.387 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.723 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.922 4.952 5.037 5.087 5.123 + 5.132 5.215 5.267 5.299 5.333 5.366 5.379 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.842 12.729 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327718 0.000000 + 2 C -0.124566 0.000000 + 3 N -0.423911 0.000000 + 4 H 0.105854 0.000000 + 5 H 0.099518 0.000000 + 6 H 0.098545 0.000000 + 7 H 0.115994 0.000000 + 8 H 0.113880 0.000000 + 9 H 0.171247 0.000000 + 10 H 0.171158 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0760 Y -0.5801 Z 0.3910 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4504 XY 2.1080 YY -20.1317 + XZ -0.2122 YZ 0.1222 ZZ -19.1131 + Octopole Moments (Debye-Ang^2) + XXX 3.7711 XXY -3.2782 XYY -1.4183 + YYY -0.7750 XXZ -0.9233 XYZ 0.6478 + YYZ 0.4724 XZZ -2.1949 YZZ 0.5678 + ZZZ 3.2406 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7205 XXXY 23.4286 XXYY -36.1202 + XYYY 16.7420 YYYY -49.4357 XXXZ 18.3973 + XXYZ -2.3421 XYYZ 4.3388 YYYZ -0.1474 + XXZZ -37.0115 XYZZ 5.7214 YYZZ -18.9642 + XZZZ 16.1595 YZZZ 2.0632 ZZZZ -64.0254 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014949 -0.0011583 0.0011384 0.0014083 0.0000195 0.0000329 + 2 -0.0004767 -0.0037373 0.0029416 0.0011492 -0.0000298 -0.0000413 + 3 0.0054274 -0.0027712 0.0012929 -0.0039571 -0.0000079 0.0000413 + 7 8 9 10 + 1 -0.0000274 0.0000832 -0.0000351 0.0000334 + 2 0.0000589 0.0000073 0.0000767 0.0000515 + 3 -0.0000094 -0.0000287 0.0000076 0.0000051 + Max gradient component = 5.427E-03 + RMS gradient = 1.688E-03 + Gradient time: CPU 5.92 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1968765385 -0.3755740867 -0.1490443189 + 2 C -0.1528225275 0.2812649222 -0.4583741802 + 3 N -1.1586624999 0.1990509272 0.5986440640 + 4 H 1.2158940977 -1.4217832068 -0.4554483173 + 5 H 1.4256288582 -0.3112536169 0.9143239565 + 6 H 2.0043958312 0.1158413944 -0.6937641510 + 7 H -0.5789812316 -0.1431348317 -1.3674069606 + 8 H -0.0006055264 1.3418814982 -0.6641682056 + 9 H -1.3428457141 -0.7699249989 0.8323283081 + 10 H -0.8048809731 0.6320295317 1.4432675455 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150180352 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013899 0.044191 0.058482 0.072115 0.075947 0.081650 + 0.114800 0.137130 0.158426 0.159961 0.160047 0.160981 + 0.181183 0.226114 0.296623 0.345318 0.346591 0.347536 + 0.347933 0.355612 0.378473 0.454001 0.457707 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002276 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.001210 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001701 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8182736731 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532588 + N ( 3) 2.537193 1.461432 + H ( 4) 1.090362 2.184664 3.061808 + H ( 5) 1.089577 2.174296 2.653076 1.775792 + H ( 6) 1.090969 2.176308 3.417969 1.744122 1.761960 + H ( 7) 2.166111 1.089957 2.078288 2.384715 3.041975 2.681885 + H ( 8) 2.156189 1.091066 2.059273 3.026737 2.694230 2.350695 + H ( 9) 2.751098 2.046211 1.013633 2.937389 2.807479 3.783818 + H ( 10) 2.748759 2.040630 1.012931 3.450065 2.478572 3.567257 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742056 + H ( 9) 2.411620 2.915379 + H ( 10) 2.924432 2.364340 1.621134 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737102502 3.47E-02 + 2 -134.9335126641 1.34E-02 + 3 -135.0983686370 3.98E-03 + 4 -135.1203954513 2.87E-03 + 5 -135.1498648561 2.87E-04 + 6 -135.1501652921 5.84E-05 + 7 -135.1501800775 8.50E-06 + 8 -135.1501804205 3.09E-06 + 9 -135.1501804574 8.79E-07 + 10 -135.1501804613 1.09E-07 + 11 -135.1501804614 2.64E-08 + 12 -135.1501804613 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.72 s + SCF energy in the final basis set = -135.1501804613 + Total energy in the final basis set = -135.1501804613 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327708 0.000000 + 2 C -0.124590 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.105806 0.000000 + 5 H 0.099548 0.000000 + 6 H 0.098558 0.000000 + 7 H 0.116021 0.000000 + 8 H 0.113876 0.000000 + 9 H 0.171226 0.000000 + 10 H 0.171163 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0762 Y -0.5804 Z 0.3907 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -24.4512 XY 2.1077 YY -20.1328 + XZ -0.2118 YZ 0.1224 ZZ -19.1121 + Octopole Moments (Debye-Ang^2) + XXX 3.7710 XXY -3.2800 XYY -1.4196 + YYY -0.7759 XXZ -0.9255 XYZ 0.6480 + YYZ 0.4728 XZZ -2.1923 YZZ 0.5658 + ZZZ 3.2385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7180 XXXY 23.4237 XXYY -36.1214 + XYYY 16.7407 YYYY -49.4333 XXXZ 18.3913 + XXYZ -2.3420 XYYZ 4.3392 YYYZ -0.1459 + XXZZ -37.0090 XYZZ 5.7205 YYZZ -18.9653 + XZZZ 16.1557 YZZZ 2.0651 ZZZZ -64.0218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014450 -0.0011914 0.0011542 0.0014050 0.0000043 0.0000083 + 2 -0.0003771 -0.0038054 0.0029828 0.0011430 -0.0000610 -0.0000799 + 3 0.0055080 -0.0028525 0.0013044 -0.0039802 -0.0000015 0.0000103 + 7 8 9 10 + 1 -0.0000069 0.0000620 -0.0000297 0.0000393 + 2 0.0000585 0.0000120 0.0000777 0.0000493 + 3 -0.0000083 0.0000126 0.0000017 0.0000056 + Max gradient component = 5.508E-03 + RMS gradient = 1.710E-03 + Gradient time: CPU 6.02 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150180461 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013704 0.038802 0.054567 0.072188 0.075282 0.081647 + 0.115000 0.140747 0.159356 0.159693 0.160338 0.160974 + 0.182071 0.227289 0.296589 0.344210 0.346593 0.347550 + 0.348034 0.355166 0.381618 0.454018 0.457902 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000616 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.000334 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532588 + N ( 3) 2.537193 1.461432 + H ( 4) 1.090362 2.184664 3.061808 + H ( 5) 1.089577 2.174296 2.653076 1.775792 + H ( 6) 1.090969 2.176308 3.417969 1.744122 1.761960 + H ( 7) 2.166111 1.089957 2.078288 2.384715 3.041975 2.681885 + H ( 8) 2.156189 1.091066 2.059273 3.026737 2.694230 2.350695 + H ( 9) 2.751098 2.046211 1.013633 2.937389 2.807479 3.783818 + H ( 10) 2.748759 2.040630 1.012931 3.450065 2.478572 3.567257 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742056 + H ( 9) 2.411620 2.915379 + H ( 10) 2.924432 2.364340 1.621134 + + Final energy is -135.150180461267 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089957 +H 1 1.091066 2 106.018615 +N 1 1.461432 2 108.208678 3 -114.109474 0 +H 4 1.012931 1 109.789152 2 177.041379 0 +H 4 1.013633 1 110.214946 2 -66.254300 0 +C 1 1.532588 2 110.229171 3 118.279925 0 +H 7 1.089577 1 110.902709 2 155.188549 0 +H 7 1.090362 1 111.687010 2 33.265768 0 +H 7 1.090969 1 110.979687 2 -85.004152 0 +$end + +PES scan, value: 90.0000 energy: -135.1501804613 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532588 + N ( 3) 2.537193 1.461432 + H ( 4) 1.090362 2.184664 3.061808 + H ( 5) 1.089577 2.174296 2.653076 1.775792 + H ( 6) 1.090969 2.176308 3.417969 1.744122 1.761960 + H ( 7) 2.166111 1.089957 2.078288 2.384715 3.041975 2.681885 + H ( 8) 2.156189 1.091066 2.059273 3.026737 2.694230 2.350695 + H ( 9) 2.751098 2.046211 1.013633 2.937389 2.807479 3.783818 + H ( 10) 2.748759 2.040630 1.012931 3.450065 2.478572 3.567257 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742056 + H ( 9) 2.411620 2.915379 + H ( 10) 2.924432 2.364340 1.621134 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000056 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0737102557 3.47E-02 + 2 -134.9335126696 1.34E-02 + 3 -135.0983686426 3.98E-03 + 4 -135.1203954569 2.87E-03 + 5 -135.1498648617 2.87E-04 + 6 -135.1501652977 5.84E-05 + 7 -135.1501800831 8.50E-06 + 8 -135.1501804261 3.09E-06 + 9 -135.1501804629 8.79E-07 + 10 -135.1501804669 1.09E-07 + 11 -135.1501804669 2.64E-08 + 12 -135.1501804668 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 24.39 s + SCF energy in the final basis set = -135.1501804668 + Total energy in the final basis set = -135.1501804668 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.473 -0.422 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.117 0.141 0.162 0.184 0.222 + 0.259 0.294 0.320 0.337 0.366 0.376 0.418 0.450 + 0.467 0.485 0.507 0.512 0.524 0.533 0.540 0.586 + 0.599 0.611 0.623 0.655 0.768 0.785 0.844 0.887 + 0.899 0.922 0.983 1.012 1.015 1.038 1.095 1.098 + 1.114 1.145 1.177 1.214 1.238 1.247 1.256 1.279 + 1.308 1.330 1.339 1.375 1.388 1.417 1.459 1.505 + 1.559 1.575 1.596 1.625 1.687 1.740 1.823 1.859 + 2.212 2.243 2.313 2.366 2.396 2.452 2.491 2.540 + 2.596 2.645 2.674 2.683 2.795 2.831 2.845 2.856 + 2.872 2.925 2.949 2.973 3.009 3.017 3.030 3.062 + 3.092 3.119 3.152 3.194 3.226 3.259 3.285 3.310 + 3.333 3.345 3.358 3.396 3.422 3.433 3.469 3.496 + 3.499 3.538 3.556 3.594 3.645 3.652 3.675 3.719 + 3.724 3.772 3.797 3.836 3.858 3.883 3.898 3.928 + 3.937 3.971 4.004 4.040 4.063 4.068 4.101 4.118 + 4.144 4.159 4.200 4.244 4.277 4.303 4.324 4.349 + 4.396 4.446 4.470 4.657 4.705 4.731 4.787 4.815 + 4.843 4.890 4.910 4.923 4.952 5.037 5.087 5.124 + 5.132 5.215 5.267 5.299 5.333 5.366 5.378 5.412 + 5.509 5.549 5.669 5.747 5.755 5.790 5.821 5.871 + 6.041 6.072 6.129 6.728 11.843 12.729 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327708 0.000000 + 2 C -0.124590 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.105806 0.000000 + 5 H 0.099548 0.000000 + 6 H 0.098558 0.000000 + 7 H 0.116021 0.000000 + 8 H 0.113876 0.000000 + 9 H 0.171226 0.000000 + 10 H 0.171163 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0762 Y -0.5804 Z 0.3907 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -24.4512 XY 2.1077 YY -20.1328 + XZ -0.2118 YZ 0.1224 ZZ -19.1121 + Octopole Moments (Debye-Ang^2) + XXX 3.7710 XXY -3.2800 XYY -1.4196 + YYY -0.7759 XXZ -0.9255 XYZ 0.6480 + YYZ 0.4728 XZZ -2.1923 YZZ 0.5658 + ZZZ 3.2385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7180 XXXY 23.4237 XXYY -36.1214 + XYYY 16.7407 YYYY -49.4333 XXXZ 18.3913 + XXYZ -2.3420 XYYZ 4.3392 YYYZ -0.1459 + XXZZ -37.0090 XYZZ 5.7205 YYZZ -18.9653 + XZZZ 16.1557 YZZZ 2.0651 ZZZZ -64.0218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014450 -0.0011914 0.0011542 0.0014050 0.0000043 0.0000083 + 2 -0.0003771 -0.0038054 0.0029828 0.0011430 -0.0000610 -0.0000799 + 3 0.0055080 -0.0028525 0.0013044 -0.0039802 -0.0000015 0.0000103 + 7 8 9 10 + 1 -0.0000069 0.0000620 -0.0000297 0.0000393 + 2 0.0000585 0.0000120 0.0000777 0.0000493 + 3 -0.0000083 0.0000126 0.0000017 0.0000056 + Max gradient component = 5.508E-03 + RMS gradient = 1.710E-03 + Gradient time: CPU 6.03 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1969054161 -0.3753896643 -0.1488761083 + 2 C -0.1528372680 0.2812525401 -0.4584567816 + 3 N -1.1586543474 0.1990448409 0.5985943030 + 4 H 1.2156756622 -1.4216624621 -0.4552243967 + 5 H 1.4256725875 -0.3111398423 0.9144751516 + 6 H 2.0043147755 0.1155203365 -0.6941387689 + 7 H -0.5787201138 -0.1431461254 -1.3675858352 + 8 H -0.0008428561 1.3419751730 -0.6638595602 + 9 H -1.3428407226 -0.7699473307 0.8322212928 + 10 H -0.8046762803 0.6318900670 1.4432084440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150180467 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 90.000 100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053898 0.071942 0.075328 0.081184 + 0.082971 0.114989 0.136380 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220115 0.291858 0.346897 0.347009 + 0.347709 0.348176 0.348616 0.367856 0.453696 0.454853 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01716648 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01298956 + Step Taken. Stepsize is 0.171905 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171904 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.289269 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1896115097 -0.3909030318 -0.1298846952 + 2 C -0.1630295976 0.2469710654 -0.4650158397 + 3 N -1.1606116148 0.2202570392 0.6026737359 + 4 H 1.2689575967 -1.4004993729 -0.5340261135 + 5 H 1.4235227061 -0.3486416705 0.9334326355 + 6 H 1.9769169478 0.1408956576 -0.6661302000 + 7 H -0.5589117056 -0.1646135445 -1.3933833691 + 8 H -0.0179260732 1.3133498934 -0.6445146766 + 9 H -1.3663585433 -0.7367292201 0.8659363280 + 10 H -0.7881743726 0.6683107169 1.4312699352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8055339669 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532591 + N ( 3) 2.536475 1.461453 + H ( 4) 1.090372 2.183920 3.133966 + H ( 5) 1.089561 2.197171 2.666608 1.812107 + H ( 6) 1.090972 2.151992 3.385299 1.701340 1.761957 + H ( 7) 2.169094 1.089950 2.120003 2.367914 3.062350 2.655684 + H ( 8) 2.151155 1.091072 2.013967 3.005537 2.707380 2.313982 + H ( 9) 2.764822 2.046241 1.013638 3.057021 2.817553 3.780866 + H ( 10) 2.733272 2.040645 1.012933 3.517692 2.484681 3.510411 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742942 + H ( 9) 2.466539 2.881416 + H ( 10) 2.953809 2.306131 1.621122 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0760781075 3.47E-02 + 2 -134.9309588664 1.34E-02 + 3 -135.0956226478 3.98E-03 + 4 -135.1175674355 2.87E-03 + 5 -135.1470214443 2.84E-04 + 6 -135.1473150078 5.90E-05 + 7 -135.1473300595 8.54E-06 + 8 -135.1473304066 3.01E-06 + 9 -135.1473304413 8.93E-07 + 10 -135.1473304454 1.13E-07 + 11 -135.1473304454 2.73E-08 + 12 -135.1473304453 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.73 s + SCF energy in the final basis set = -135.1473304453 + Total energy in the final basis set = -135.1473304453 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.568 -0.506 + -0.478 -0.473 -0.426 -0.392 -0.303 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.187 0.223 + 0.259 0.293 0.326 0.331 0.367 0.376 0.421 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.536 0.587 + 0.599 0.612 0.627 0.648 0.767 0.784 0.850 0.890 + 0.906 0.926 0.983 1.013 1.017 1.033 1.094 1.098 + 1.110 1.142 1.165 1.206 1.222 1.244 1.268 1.291 + 1.305 1.330 1.347 1.377 1.388 1.412 1.460 1.518 + 1.552 1.586 1.597 1.623 1.688 1.735 1.811 1.853 + 2.201 2.241 2.310 2.381 2.399 2.457 2.486 2.542 + 2.588 2.637 2.680 2.699 2.793 2.828 2.837 2.851 + 2.875 2.923 2.949 2.969 3.014 3.016 3.038 3.063 + 3.096 3.117 3.154 3.190 3.219 3.259 3.290 3.303 + 3.330 3.355 3.377 3.386 3.420 3.428 3.464 3.497 + 3.501 3.542 3.559 3.594 3.641 3.649 3.676 3.712 + 3.723 3.766 3.799 3.849 3.855 3.878 3.901 3.917 + 3.945 3.975 3.996 4.036 4.063 4.065 4.086 4.127 + 4.141 4.163 4.190 4.249 4.273 4.300 4.323 4.357 + 4.401 4.444 4.469 4.638 4.697 4.740 4.773 4.816 + 4.842 4.884 4.919 4.943 4.973 5.034 5.077 5.112 + 5.148 5.219 5.261 5.304 5.336 5.377 5.388 5.435 + 5.512 5.553 5.669 5.736 5.755 5.776 5.839 5.872 + 6.036 6.074 6.144 6.726 11.812 12.736 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.694 -0.568 -0.506 + -0.478 -0.473 -0.426 -0.392 -0.303 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.187 0.223 + 0.259 0.293 0.326 0.331 0.367 0.376 0.421 0.450 + 0.468 0.485 0.507 0.510 0.525 0.534 0.536 0.587 + 0.599 0.612 0.627 0.648 0.767 0.784 0.850 0.890 + 0.906 0.926 0.983 1.013 1.017 1.033 1.094 1.098 + 1.110 1.142 1.165 1.206 1.222 1.244 1.268 1.291 + 1.305 1.330 1.347 1.377 1.388 1.412 1.460 1.518 + 1.552 1.586 1.597 1.623 1.688 1.735 1.811 1.853 + 2.201 2.241 2.310 2.381 2.399 2.457 2.486 2.542 + 2.588 2.637 2.680 2.699 2.793 2.828 2.837 2.851 + 2.875 2.923 2.949 2.969 3.014 3.016 3.038 3.063 + 3.096 3.117 3.154 3.190 3.219 3.259 3.290 3.303 + 3.330 3.355 3.377 3.386 3.420 3.428 3.464 3.497 + 3.501 3.542 3.559 3.594 3.641 3.649 3.676 3.712 + 3.723 3.766 3.799 3.849 3.855 3.878 3.901 3.917 + 3.945 3.975 3.996 4.036 4.063 4.065 4.086 4.127 + 4.141 4.163 4.190 4.249 4.273 4.300 4.323 4.357 + 4.401 4.444 4.469 4.638 4.697 4.740 4.773 4.816 + 4.842 4.884 4.919 4.943 4.973 5.034 5.077 5.112 + 5.148 5.219 5.261 5.304 5.336 5.377 5.388 5.435 + 5.512 5.553 5.669 5.736 5.755 5.776 5.839 5.872 + 6.036 6.074 6.144 6.726 11.812 12.736 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327707 0.000000 + 2 C -0.124377 0.000000 + 3 N -0.424187 0.000000 + 4 H 0.102471 0.000000 + 5 H 0.103826 0.000000 + 6 H 0.097197 0.000000 + 7 H 0.118173 0.000000 + 8 H 0.112892 0.000000 + 9 H 0.168934 0.000000 + 10 H 0.172779 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0867 Y -0.5774 Z 0.3780 + Tot 1.2873 + Quadrupole Moments (Debye-Ang) + XX -24.4518 XY 2.0913 YY -20.3025 + XZ -0.2143 YZ 0.2639 ZZ -18.9248 + Octopole Moments (Debye-Ang^2) + XXX 3.8242 XXY -3.3990 XYY -1.2588 + YYY -0.1752 XXZ -0.8667 XYZ 0.8167 + YYZ 0.3929 XZZ -1.9952 YZZ 0.5147 + ZZZ 2.8662 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.9157 XXXY 24.2917 XXYY -36.1766 + XYYY 17.6406 YYYY -49.8326 XXXZ 18.3019 + XXYZ -2.5146 XYYZ 4.1224 YYYZ -0.4650 + XXZZ -36.8969 XYZZ 5.8313 YYZZ -18.8574 + XZZZ 16.0613 YZZZ 1.5647 ZZZZ -64.2705 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0051822 -0.0045610 0.0054608 0.0032479 0.0018938 -0.0016760 + 2 -0.0018206 -0.0139653 0.0099934 0.0040469 0.0027277 -0.0029335 + 3 0.0165191 -0.0103958 0.0036394 -0.0098406 0.0011087 -0.0022596 + 7 8 9 10 + 1 0.0035197 -0.0028568 0.0004949 -0.0003410 + 2 0.0015173 0.0002437 0.0001619 0.0000284 + 3 -0.0032997 0.0044862 -0.0008969 0.0009390 + Max gradient component = 1.652E-02 + RMS gradient = 5.711E-03 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1896115097 -0.3909030318 -0.1298846952 + 2 C -0.1630295976 0.2469710654 -0.4650158397 + 3 N -1.1606116148 0.2202570392 0.6026737359 + 4 H 1.2689575967 -1.4004993729 -0.5340261135 + 5 H 1.4235227061 -0.3486416705 0.9334326355 + 6 H 1.9769169478 0.1408956576 -0.6661302000 + 7 H -0.5589117056 -0.1646135445 -1.3933833691 + 8 H -0.0179260732 1.3133498934 -0.6445146766 + 9 H -1.3663585433 -0.7367292201 0.8659363280 + 10 H -0.7881743726 0.6683107169 1.4312699352 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147330445 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 99.849 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954939 0.045016 0.064386 0.071943 0.075556 0.081318 + 0.083332 0.114995 0.145329 0.160000 0.165348 0.222432 + 0.292400 0.346923 0.347468 0.347711 0.348290 0.350453 + 0.368597 0.453748 0.454999 1.050480 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006492 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077905 + Step Taken. Stepsize is 0.090184 + + Maximum Tolerance Cnvgd? + Gradient 0.009130 0.000300 NO + Displacement 0.065376 0.001200 NO + Energy change 0.002850 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079500 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1931555197 -0.3908575912 -0.1345966669 + 2 C -0.1627015450 0.2477565550 -0.4625430451 + 3 N -1.1645995234 0.2197826684 0.6030113411 + 4 H 1.2816630640 -1.3980373343 -0.5426049093 + 5 H 1.4170010267 -0.3615318751 0.9294608964 + 6 H 1.9850285646 0.1529155096 -0.6553227282 + 7 H -0.5753179234 -0.1685962922 -1.3801494659 + 8 H -0.0059673725 1.3107607253 -0.6577723266 + 9 H -1.3743607374 -0.7349057466 0.8727098944 + 10 H -0.7899042200 0.6711109140 1.4281647505 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7200409880 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.534186 + N ( 3) 2.544790 1.462870 + H ( 4) 1.090282 2.191172 3.148647 + H ( 5) 1.087743 2.191887 2.666300 1.805447 + H ( 6) 1.092661 2.158449 3.392349 1.706717 1.760355 + H ( 7) 2.174465 1.088854 2.104998 2.379366 3.056282 2.680320 + H ( 8) 2.146419 1.092089 2.030329 3.001473 2.709375 2.303188 + H ( 9) 2.779420 2.053447 1.013986 3.081773 2.816794 3.795867 + H ( 10) 2.739074 2.036514 1.012409 3.529405 2.487064 3.508518 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741978 + H ( 9) 2.456532 2.898211 + H ( 10) 2.939011 2.318371 1.620803 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0715417541 3.47E-02 + 2 -134.9312022523 1.34E-02 + 3 -135.0961900570 3.98E-03 + 4 -135.1181605118 2.87E-03 + 5 -135.1475616279 2.86E-04 + 6 -135.1478589499 5.88E-05 + 7 -135.1478739134 8.57E-06 + 8 -135.1478742616 3.06E-06 + 9 -135.1478742974 8.89E-07 + 10 -135.1478743014 1.12E-07 + 11 -135.1478743015 2.72E-08 + 12 -135.1478743014 5.48E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.07 s + SCF energy in the final basis set = -135.1478743014 + Total energy in the final basis set = -135.1478743014 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.695 -0.568 -0.505 + -0.479 -0.472 -0.425 -0.392 -0.304 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.188 0.223 + 0.259 0.294 0.327 0.329 0.366 0.378 0.420 0.450 + 0.467 0.484 0.508 0.509 0.525 0.533 0.535 0.586 + 0.599 0.610 0.626 0.647 0.770 0.784 0.853 0.889 + 0.907 0.925 0.982 1.012 1.017 1.032 1.094 1.098 + 1.110 1.141 1.163 1.207 1.222 1.244 1.270 1.287 + 1.305 1.332 1.344 1.376 1.385 1.413 1.460 1.518 + 1.551 1.586 1.595 1.623 1.688 1.735 1.811 1.853 + 2.202 2.239 2.306 2.380 2.397 2.458 2.487 2.541 + 2.587 2.638 2.678 2.694 2.794 2.827 2.837 2.852 + 2.875 2.926 2.950 2.969 3.012 3.015 3.037 3.061 + 3.092 3.117 3.155 3.188 3.222 3.258 3.294 3.303 + 3.334 3.349 3.374 3.384 3.423 3.427 3.467 3.495 + 3.502 3.540 3.562 3.590 3.639 3.647 3.672 3.712 + 3.719 3.767 3.799 3.851 3.852 3.880 3.898 3.918 + 3.943 3.974 3.997 4.036 4.064 4.065 4.086 4.127 + 4.140 4.156 4.191 4.250 4.275 4.301 4.321 4.357 + 4.402 4.444 4.466 4.634 4.703 4.737 4.778 4.816 + 4.841 4.890 4.918 4.936 4.966 5.037 5.075 5.103 + 5.143 5.220 5.261 5.303 5.333 5.378 5.386 5.431 + 5.512 5.552 5.667 5.739 5.754 5.774 5.837 5.871 + 6.037 6.072 6.138 6.726 11.778 12.721 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.823 -0.695 -0.568 -0.505 + -0.479 -0.472 -0.425 -0.392 -0.304 + -- Virtual -- + 0.066 0.104 0.113 0.117 0.138 0.159 0.188 0.223 + 0.259 0.294 0.327 0.329 0.366 0.378 0.420 0.450 + 0.467 0.484 0.508 0.509 0.525 0.533 0.535 0.586 + 0.599 0.610 0.626 0.647 0.770 0.784 0.853 0.889 + 0.907 0.925 0.982 1.012 1.017 1.032 1.094 1.098 + 1.110 1.141 1.163 1.207 1.222 1.244 1.270 1.287 + 1.305 1.332 1.344 1.376 1.385 1.413 1.460 1.518 + 1.551 1.586 1.595 1.623 1.688 1.735 1.811 1.853 + 2.202 2.239 2.306 2.380 2.397 2.458 2.487 2.541 + 2.587 2.638 2.678 2.694 2.794 2.827 2.837 2.852 + 2.875 2.926 2.950 2.969 3.012 3.015 3.037 3.061 + 3.092 3.117 3.155 3.188 3.222 3.258 3.294 3.303 + 3.334 3.349 3.374 3.384 3.423 3.427 3.467 3.495 + 3.502 3.540 3.562 3.590 3.639 3.647 3.672 3.712 + 3.719 3.767 3.799 3.851 3.852 3.880 3.898 3.918 + 3.943 3.974 3.997 4.036 4.064 4.065 4.086 4.127 + 4.140 4.156 4.191 4.250 4.275 4.301 4.321 4.357 + 4.402 4.444 4.466 4.634 4.703 4.737 4.778 4.816 + 4.841 4.890 4.918 4.936 4.966 5.037 5.075 5.103 + 5.143 5.220 5.261 5.303 5.333 5.378 5.386 5.431 + 5.512 5.552 5.667 5.739 5.754 5.774 5.837 5.871 + 6.037 6.072 6.138 6.726 11.778 12.721 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327766 0.000000 + 2 C -0.123819 0.000000 + 3 N -0.424483 0.000000 + 4 H 0.102938 0.000000 + 5 H 0.103810 0.000000 + 6 H 0.096743 0.000000 + 7 H 0.118056 0.000000 + 8 H 0.112682 0.000000 + 9 H 0.170143 0.000000 + 10 H 0.171696 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0822 Y -0.5790 Z 0.3870 + Tot 1.2869 + Quadrupole Moments (Debye-Ang) + XX -24.4058 XY 2.1230 YY -20.2904 + XZ -0.2357 YZ 0.2230 ZZ -18.9679 + Octopole Moments (Debye-Ang^2) + XXX 3.7969 XXY -3.4487 XYY -1.2121 + YYY -0.1953 XXZ -0.8525 XYZ 0.8146 + YYZ 0.3913 XZZ -2.0438 YZZ 0.5013 + ZZZ 2.9281 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.6899 XXXY 24.4006 XXYY -36.2593 + XYYY 17.6557 YYYY -49.8301 XXXZ 18.3817 + XXYZ -2.5642 XYYZ 4.1496 YYYZ -0.5040 + XXZZ -37.0267 XYZZ 5.8728 YYZZ -18.7780 + XZZZ 16.2627 YZZZ 1.4801 ZZZZ -64.3778 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0049641 -0.0033041 0.0027474 0.0035449 0.0013335 -0.0003980 + 2 -0.0020259 -0.0115066 0.0072677 0.0036885 0.0024926 -0.0022092 + 3 0.0159471 -0.0084697 0.0030681 -0.0088984 -0.0002423 -0.0025020 + 7 8 9 10 + 1 0.0019578 -0.0008408 -0.0002885 0.0002120 + 2 0.0016633 0.0007154 0.0000065 -0.0000923 + 3 -0.0017143 0.0028841 0.0000738 -0.0001466 + Max gradient component = 1.595E-02 + RMS gradient = 4.871E-03 + Gradient time: CPU 5.92 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1931555197 -0.3908575912 -0.1345966669 + 2 C -0.1627015450 0.2477565550 -0.4625430451 + 3 N -1.1645995234 0.2197826684 0.6030113411 + 4 H 1.2816630640 -1.3980373343 -0.5426049093 + 5 H 1.4170010267 -0.3615318751 0.9294608964 + 6 H 1.9850285646 0.1529155096 -0.6553227282 + 7 H -0.5753179234 -0.1685962922 -1.3801494659 + 8 H -0.0059673725 1.3107607253 -0.6577723266 + 9 H -1.3743607374 -0.7349057466 0.8727098944 + 10 H -0.7899042200 0.6711109140 1.4281647505 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147874301 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939229 0.020758 0.045032 0.071942 0.075275 0.081470 + 0.082925 0.115050 0.142535 0.159602 0.160000 0.187431 + 0.235345 0.293056 0.346915 0.347610 0.347700 0.348315 + 0.357489 0.384128 0.454061 0.458597 1.074650 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00118801 + Step Taken. Stepsize is 0.231445 + + Maximum Tolerance Cnvgd? + Gradient 0.003787 0.000300 NO + Displacement 0.169031 0.001200 NO + Energy change -0.000544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186466 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1967075190 -0.3895905315 -0.1474300519 + 2 C -0.1617587126 0.2545552324 -0.4619272099 + 3 N -1.1610137165 0.2218433798 0.6052304929 + 4 H 1.2926642083 -1.3937022114 -0.5597778495 + 5 H 1.3864349839 -0.4024922513 0.9227896130 + 6 H 2.0024364592 0.1813653963 -0.6170894094 + 7 H -0.6051320900 -0.1823522036 -1.3547404758 + 8 H 0.0030962132 1.3086036820 -0.6953084935 + 9 H -1.3555487047 -0.7340302865 0.8805381319 + 10 H -0.7938893065 0.6841973266 1.4280729928 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6937202986 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.535989 + N ( 3) 2.549353 1.462329 + H ( 4) 1.089715 2.200380 3.160343 + H ( 5) 1.086983 2.178544 2.641994 1.785860 + H ( 6) 1.093513 2.170984 3.391625 1.728554 1.758288 + H ( 7) 2.178801 1.088386 2.076985 2.387669 3.033471 2.734197 + H ( 8) 2.146798 1.092091 2.056113 2.997301 2.731248 2.296551 + H ( 9) 2.772971 2.050524 1.013574 3.085889 2.762278 3.789050 + H ( 10) 2.756394 2.038696 1.012730 3.552875 2.487975 3.500709 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740041 + H ( 9) 2.421558 2.915744 + H ( 10) 2.920717 2.352407 1.620687 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000057 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.67E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0695514306 3.47E-02 + 2 -134.9319221409 1.34E-02 + 3 -135.0969803125 3.98E-03 + 4 -135.1189693406 2.86E-03 + 5 -135.1483059000 2.87E-04 + 6 -135.1486055225 5.84E-05 + 7 -135.1486203408 8.57E-06 + 8 -135.1486206887 3.11E-06 + 9 -135.1486207260 8.80E-07 + 10 -135.1486207300 1.11E-07 + 11 -135.1486207300 2.70E-08 + 12 -135.1486207299 5.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.45 s + SCF energy in the final basis set = -135.1486207299 + Total energy in the final basis set = -135.1486207299 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.472 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.116 0.138 0.158 0.190 0.225 + 0.259 0.297 0.326 0.330 0.365 0.380 0.417 0.451 + 0.466 0.483 0.508 0.510 0.523 0.532 0.534 0.586 + 0.599 0.607 0.621 0.647 0.777 0.785 0.860 0.889 + 0.913 0.928 0.981 1.011 1.016 1.033 1.092 1.099 + 1.109 1.140 1.160 1.207 1.225 1.245 1.276 1.284 + 1.308 1.334 1.339 1.373 1.380 1.413 1.461 1.518 + 1.550 1.578 1.594 1.624 1.688 1.732 1.811 1.851 + 2.206 2.237 2.301 2.375 2.395 2.466 2.492 2.539 + 2.591 2.639 2.675 2.686 2.798 2.826 2.842 2.853 + 2.876 2.934 2.949 2.974 3.007 3.017 3.036 3.056 + 3.089 3.116 3.156 3.189 3.230 3.254 3.298 3.307 + 3.333 3.348 3.367 3.386 3.428 3.428 3.470 3.491 + 3.503 3.538 3.569 3.580 3.640 3.646 3.664 3.707 + 3.721 3.765 3.797 3.848 3.861 3.881 3.894 3.922 + 3.943 3.974 3.997 4.032 4.061 4.073 4.092 4.127 + 4.137 4.154 4.198 4.249 4.283 4.301 4.322 4.352 + 4.408 4.443 4.464 4.632 4.704 4.727 4.797 4.815 + 4.836 4.910 4.915 4.929 4.951 5.041 5.075 5.088 + 5.141 5.223 5.270 5.298 5.332 5.374 5.384 5.418 + 5.512 5.553 5.667 5.741 5.747 5.783 5.831 5.869 + 6.043 6.071 6.130 6.725 11.712 12.716 13.450 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.472 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.105 0.112 0.116 0.138 0.158 0.190 0.225 + 0.259 0.297 0.326 0.330 0.365 0.380 0.417 0.451 + 0.466 0.483 0.508 0.510 0.523 0.532 0.534 0.586 + 0.599 0.607 0.621 0.647 0.777 0.785 0.860 0.889 + 0.913 0.928 0.981 1.011 1.016 1.033 1.092 1.099 + 1.109 1.140 1.160 1.207 1.225 1.245 1.276 1.284 + 1.308 1.334 1.339 1.373 1.380 1.413 1.461 1.518 + 1.550 1.578 1.594 1.624 1.688 1.732 1.811 1.851 + 2.206 2.237 2.301 2.375 2.395 2.466 2.492 2.539 + 2.591 2.639 2.675 2.686 2.798 2.826 2.842 2.853 + 2.876 2.934 2.949 2.974 3.007 3.017 3.036 3.056 + 3.089 3.116 3.156 3.189 3.230 3.254 3.298 3.307 + 3.333 3.348 3.367 3.386 3.428 3.428 3.470 3.491 + 3.503 3.538 3.569 3.580 3.640 3.646 3.664 3.707 + 3.721 3.765 3.797 3.848 3.861 3.881 3.894 3.922 + 3.943 3.974 3.997 4.032 4.061 4.073 4.092 4.127 + 4.137 4.154 4.198 4.249 4.283 4.301 4.322 4.352 + 4.408 4.443 4.464 4.632 4.704 4.727 4.797 4.815 + 4.836 4.910 4.915 4.929 4.951 5.041 5.075 5.088 + 5.141 5.223 5.270 5.298 5.332 5.374 5.384 5.418 + 5.512 5.553 5.667 5.741 5.747 5.783 5.831 5.869 + 6.043 6.071 6.130 6.725 11.712 12.716 13.450 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329326 0.000000 + 2 C -0.122090 0.000000 + 3 N -0.424446 0.000000 + 4 H 0.104728 0.000000 + 5 H 0.102497 0.000000 + 6 H 0.097101 0.000000 + 7 H 0.116874 0.000000 + 8 H 0.112789 0.000000 + 9 H 0.171423 0.000000 + 10 H 0.170450 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0782 Y -0.5691 Z 0.4047 + Tot 1.2846 + Quadrupole Moments (Debye-Ang) + XX -24.4126 XY 2.1220 YY -20.1895 + XZ -0.2464 YZ 0.1503 ZZ -19.0629 + Octopole Moments (Debye-Ang^2) + XXX 3.7706 XXY -3.3639 XYY -1.1813 + YYY -0.3412 XXZ -0.8697 XYZ 0.7199 + YYZ 0.4435 XZZ -2.2015 YZZ 0.4913 + ZZZ 3.1795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.6240 XXXY 24.4639 XXYY -36.1449 + XYYY 17.6100 YYYY -49.8938 XXXZ 18.5905 + XXYZ -2.5709 XYYZ 4.1818 YYYZ -0.5595 + XXZZ -37.2485 XYZZ 5.8796 YYZZ -18.6415 + XZZZ 16.4254 YZZZ 1.4053 ZZZZ -64.7937 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040994 -0.0013677 0.0002623 0.0031051 0.0003202 0.0008258 + 2 -0.0024367 -0.0063012 0.0030705 0.0023555 0.0013491 -0.0001796 + 3 0.0103647 -0.0038581 0.0010059 -0.0054652 -0.0012801 -0.0017030 + 7 8 9 10 + 1 -0.0004202 0.0013076 -0.0003596 0.0004261 + 2 0.0013240 0.0005827 0.0001392 0.0000965 + 3 0.0005460 0.0003320 0.0003120 -0.0002541 + Max gradient component = 1.036E-02 + RMS gradient = 2.911E-03 + Gradient time: CPU 5.97 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1967075190 -0.3895905315 -0.1474300519 + 2 C -0.1617587126 0.2545552324 -0.4619272099 + 3 N -1.1610137165 0.2218433798 0.6052304929 + 4 H 1.2926642083 -1.3937022114 -0.5597778495 + 5 H 1.3864349839 -0.4024922513 0.9227896130 + 6 H 2.0024364592 0.1813653963 -0.6170894094 + 7 H -0.6051320900 -0.1823522036 -1.3547404758 + 8 H 0.0030962132 1.3086036820 -0.6953084935 + 9 H -1.3555487047 -0.7340302865 0.8805381319 + 10 H -0.7938893065 0.6841973266 1.4280729928 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148620730 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.916038 0.014221 0.045028 0.071943 0.075094 0.081475 + 0.083378 0.115082 0.148193 0.159943 0.160000 0.161972 + 0.190432 0.241990 0.293179 0.347000 0.347650 0.347690 + 0.348328 0.361262 0.389254 0.454060 0.458645 1.114509 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000269 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00027578 + Step Taken. Stepsize is 0.119960 + + Maximum Tolerance Cnvgd? + Gradient 0.002762 0.000300 NO + Displacement 0.083346 0.001200 NO + Energy change -0.000746 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.110143 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1976116758 -0.3865967065 -0.1535482359 + 2 C -0.1615867647 0.2599610268 -0.4644878903 + 3 N -1.1551677709 0.2226833442 0.6073509791 + 4 H 1.2869942526 -1.3890591651 -0.5704723938 + 5 H 1.3666269372 -0.4278828540 0.9208731323 + 6 H 2.0132579582 0.1923027503 -0.5913540271 + 7 H -0.6095696585 -0.1928569536 -1.3482462607 + 8 H -0.0058562879 1.3106804395 -0.7145046008 + 9 H -1.3354852962 -0.7345074112 0.8874297366 + 10 H -0.7928281925 0.6936730624 1.4273173012 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7133605191 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536926 + N ( 3) 2.546716 1.461996 + H ( 4) 1.089379 2.197473 3.154225 + H ( 5) 1.088417 2.174349 2.623162 1.776038 + H ( 6) 1.091823 2.179592 3.387734 1.740287 1.757724 + H ( 7) 2.175027 1.089386 2.072369 2.373349 3.018194 2.756893 + H ( 8) 2.154938 1.091225 2.062027 2.996799 2.753320 2.311440 + H ( 9) 2.760662 2.048093 1.013495 3.071045 2.719659 3.776223 + H ( 10) 2.761878 2.040955 1.012653 3.557330 2.485482 3.492925 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739748 + H ( 9) 2.412175 2.918373 + H ( 10) 2.919464 2.363773 1.620387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000057 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0691184743 3.47E-02 + 2 -134.9322039089 1.34E-02 + 3 -135.0972119095 3.98E-03 + 4 -135.1191671259 2.86E-03 + 5 -135.1484843610 2.87E-04 + 6 -135.1487840146 5.83E-05 + 7 -135.1487987810 8.56E-06 + 8 -135.1487991288 3.12E-06 + 9 -135.1487991664 8.78E-07 + 10 -135.1487991704 1.10E-07 + 11 -135.1487991704 2.69E-08 + 12 -135.1487991702 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.49 s + SCF energy in the final basis set = -135.1487991702 + Total energy in the final basis set = -135.1487991702 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.258 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.466 0.482 0.508 0.510 0.522 0.532 0.534 0.586 + 0.600 0.606 0.618 0.647 0.780 0.786 0.862 0.888 + 0.916 0.931 0.980 1.010 1.016 1.035 1.092 1.099 + 1.107 1.140 1.160 1.203 1.227 1.245 1.278 1.286 + 1.310 1.334 1.338 1.373 1.380 1.412 1.460 1.515 + 1.553 1.573 1.594 1.625 1.688 1.730 1.813 1.850 + 2.207 2.238 2.299 2.375 2.395 2.473 2.494 2.537 + 2.593 2.638 2.674 2.683 2.802 2.825 2.844 2.854 + 2.878 2.938 2.948 2.977 3.006 3.018 3.037 3.052 + 3.090 3.115 3.154 3.191 3.231 3.253 3.301 3.308 + 3.331 3.347 3.365 3.390 3.429 3.431 3.469 3.488 + 3.502 3.539 3.571 3.576 3.640 3.647 3.661 3.703 + 3.727 3.761 3.797 3.850 3.863 3.880 3.896 3.928 + 3.942 3.973 3.993 4.030 4.060 4.077 4.095 4.128 + 4.136 4.155 4.201 4.249 4.285 4.301 4.325 4.350 + 4.412 4.443 4.463 4.631 4.704 4.723 4.800 4.819 + 4.832 4.908 4.923 4.932 4.944 5.041 5.074 5.084 + 5.141 5.223 5.276 5.295 5.332 5.372 5.382 5.415 + 5.512 5.556 5.667 5.741 5.745 5.789 5.827 5.868 + 6.043 6.071 6.128 6.725 11.679 12.720 13.477 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.258 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.466 0.482 0.508 0.510 0.522 0.532 0.534 0.586 + 0.600 0.606 0.618 0.647 0.780 0.786 0.862 0.888 + 0.916 0.931 0.980 1.010 1.016 1.035 1.092 1.099 + 1.107 1.140 1.160 1.203 1.227 1.245 1.278 1.286 + 1.310 1.334 1.338 1.373 1.380 1.412 1.460 1.515 + 1.553 1.573 1.594 1.625 1.688 1.730 1.813 1.850 + 2.207 2.238 2.299 2.375 2.395 2.473 2.494 2.537 + 2.593 2.638 2.674 2.683 2.802 2.825 2.844 2.854 + 2.878 2.938 2.948 2.977 3.006 3.018 3.037 3.052 + 3.090 3.115 3.154 3.191 3.231 3.253 3.301 3.308 + 3.331 3.347 3.365 3.390 3.429 3.431 3.469 3.488 + 3.502 3.539 3.571 3.576 3.640 3.647 3.661 3.703 + 3.727 3.761 3.797 3.850 3.863 3.880 3.896 3.928 + 3.942 3.973 3.993 4.030 4.060 4.077 4.095 4.128 + 4.136 4.155 4.201 4.249 4.285 4.301 4.325 4.350 + 4.412 4.443 4.463 4.631 4.704 4.723 4.800 4.819 + 4.832 4.908 4.923 4.932 4.944 5.041 5.074 5.084 + 5.141 5.223 5.276 5.295 5.332 5.372 5.382 5.415 + 5.512 5.556 5.667 5.741 5.745 5.789 5.827 5.868 + 6.043 6.071 6.128 6.725 11.679 12.720 13.477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330834 0.000000 + 2 C -0.120981 0.000000 + 3 N -0.424310 0.000000 + 4 H 0.105521 0.000000 + 5 H 0.101329 0.000000 + 6 H 0.098450 0.000000 + 7 H 0.115668 0.000000 + 8 H 0.113360 0.000000 + 9 H 0.171476 0.000000 + 10 H 0.170322 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0814 Y -0.5572 Z 0.4091 + Tot 1.2834 + Quadrupole Moments (Debye-Ang) + XX -24.4575 XY 2.0952 YY -20.1176 + XZ -0.2390 YZ 0.1237 ZZ -19.0989 + Octopole Moments (Debye-Ang^2) + XXX 3.8036 XXY -3.2537 XYY -1.2220 + YYY -0.4273 XXZ -0.8766 XYZ 0.6688 + YYZ 0.4872 XZZ -2.2840 YZZ 0.4593 + ZZZ 3.3046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.8859 XXXY 24.4272 XXYY -36.0210 + XYYY 17.5356 YYYY -49.9048 XXXZ 18.6759 + XXYZ -2.5540 XYYZ 4.1979 YYYZ -0.5586 + XXZZ -37.3617 XYZZ 5.8562 YYZZ -18.5852 + XZZZ 16.3977 YZZZ 1.4137 ZZZZ -65.1498 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025699 -0.0007990 0.0003751 0.0020878 0.0000450 0.0005035 + 2 -0.0018723 -0.0036485 0.0022022 0.0016749 0.0005365 0.0001558 + 3 0.0060495 -0.0022424 0.0007828 -0.0036837 -0.0006730 -0.0005704 + 7 8 9 10 + 1 -0.0005872 0.0009958 -0.0002368 0.0001856 + 2 0.0006052 0.0002476 0.0000542 0.0000443 + 3 0.0004955 -0.0003027 0.0002871 -0.0001427 + Max gradient component = 6.049E-03 + RMS gradient = 1.786E-03 + Gradient time: CPU 5.94 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1976116758 -0.3865967065 -0.1535482359 + 2 C -0.1615867647 0.2599610268 -0.4644878903 + 3 N -1.1551677709 0.2226833442 0.6073509791 + 4 H 1.2869942526 -1.3890591651 -0.5704723938 + 5 H 1.3666269372 -0.4278828540 0.9208731323 + 6 H 2.0132579582 0.1923027503 -0.5913540271 + 7 H -0.6095696585 -0.1928569536 -1.3482462607 + 8 H -0.0058562879 1.3106804395 -0.7145046008 + 9 H -1.3354852962 -0.7345074112 0.8874297366 + 10 H -0.7928281925 0.6936730624 1.4273173012 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148799170 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012570 0.045022 0.071947 0.074674 0.081400 0.082800 + 0.115087 0.141362 0.158799 0.159955 0.160000 0.160182 + 0.183929 0.230882 0.293198 0.346932 0.347496 0.347723 + 0.348315 0.354705 0.378857 0.454025 0.458115 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006484 + Step Taken. Stepsize is 0.047793 + + Maximum Tolerance Cnvgd? + Gradient 0.001612 0.000300 NO + Displacement 0.029031 0.001200 NO + Energy change -0.000178 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054452 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1978066763 -0.3842966985 -0.1553525965 + 2 C -0.1617377269 0.2625024320 -0.4662095837 + 3 N -1.1518197126 0.2230837206 0.6081974190 + 4 H 1.2800181106 -1.3861968976 -0.5751223857 + 5 H 1.3581070508 -0.4395534786 0.9208436260 + 6 H 2.0185128948 0.1948395864 -0.5799381886 + 7 H -0.6066993162 -0.1986154830 -1.3479891234 + 8 H -0.0153364802 1.3127577292 -0.7206384819 + 9 H -1.3238176122 -0.7348477123 0.8904153208 + 10 H -0.7910370313 0.6987243345 1.4261517346 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7379714944 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537317 + N ( 3) 2.544143 1.461563 + H ( 4) 1.089389 2.192882 3.147041 + H ( 5) 1.089471 2.174104 2.614683 1.772046 + H ( 6) 1.090518 2.184263 3.385775 1.745014 1.758106 + H ( 7) 2.170968 1.090026 2.074042 2.359529 3.010999 2.763412 + H ( 8) 2.161309 1.090506 2.060288 2.997244 2.766117 2.325098 + H ( 9) 2.752291 2.045866 1.013342 3.058107 2.698304 3.767948 + H ( 10) 2.762171 2.041406 1.012644 3.555456 2.483915 3.488820 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739979 + H ( 9) 2.410863 2.915528 + H ( 10) 2.921482 2.363780 1.620493 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697004989 3.47E-02 + 2 -134.9323545275 1.34E-02 + 3 -135.0972922647 3.98E-03 + 4 -135.1192210323 2.86E-03 + 5 -135.1485207992 2.87E-04 + 6 -135.1488198052 5.83E-05 + 7 -135.1488345458 8.55E-06 + 8 -135.1488348927 3.12E-06 + 9 -135.1488349303 8.78E-07 + 10 -135.1488349342 1.10E-07 + 11 -135.1488349343 2.67E-08 + 12 -135.1488349341 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.69 s + SCF energy in the final basis set = -135.1488349341 + Total energy in the final basis set = -135.1488349341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.780 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.107 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.683 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.092 3.114 3.153 3.193 3.230 3.253 3.301 3.308 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.641 3.648 3.660 3.702 + 3.731 3.758 3.798 3.851 3.863 3.880 3.898 3.933 + 3.941 3.972 3.992 4.029 4.060 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.286 4.301 4.327 4.349 + 4.413 4.443 4.464 4.630 4.704 4.722 4.800 4.819 + 4.831 4.907 4.926 4.935 4.943 5.040 5.074 5.084 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.741 5.744 5.792 5.826 5.868 + 6.043 6.071 6.128 6.725 11.669 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.780 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.107 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.683 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.092 3.114 3.153 3.193 3.230 3.253 3.301 3.308 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.641 3.648 3.660 3.702 + 3.731 3.758 3.798 3.851 3.863 3.880 3.898 3.933 + 3.941 3.972 3.992 4.029 4.060 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.286 4.301 4.327 4.349 + 4.413 4.443 4.464 4.630 4.704 4.722 4.800 4.819 + 4.831 4.907 4.926 4.935 4.943 5.040 5.074 5.084 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.741 5.744 5.792 5.826 5.868 + 6.043 6.071 6.128 6.725 11.669 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331618 0.000000 + 2 C -0.120589 0.000000 + 3 N -0.424053 0.000000 + 4 H 0.105622 0.000000 + 5 H 0.100798 0.000000 + 6 H 0.099418 0.000000 + 7 H 0.114993 0.000000 + 8 H 0.113734 0.000000 + 9 H 0.171198 0.000000 + 10 H 0.170496 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0852 Y -0.5504 Z 0.4095 + Tot 1.2838 + Quadrupole Moments (Debye-Ang) + XX -24.4906 XY 2.0743 YY -20.0831 + XZ -0.2294 YZ 0.1194 ZZ -19.1111 + Octopole Moments (Debye-Ang^2) + XXX 3.8454 XXY -3.1869 XYY -1.2629 + YYY -0.4625 XXZ -0.8845 XYZ 0.6448 + YYZ 0.5122 XZZ -2.3087 YZZ 0.4343 + ZZZ 3.3426 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3789 XXXY 24.3952 XXYY -35.9644 + XYYY 17.4948 YYYY -49.8979 XXXZ 18.6844 + XXYZ -2.5444 XYYZ 4.2067 YYYZ -0.5499 + XXZZ -37.4056 XYZZ 5.8360 YYZZ -18.5627 + XZZZ 16.3438 YZZZ 1.4323 ZZZZ -65.3081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015569 -0.0008287 0.0008287 0.0013595 0.0000020 0.0001245 + 2 -0.0011412 -0.0028903 0.0023344 0.0013546 0.0000508 0.0000049 + 3 0.0041515 -0.0018632 0.0009004 -0.0030348 -0.0001450 0.0000169 + 7 8 9 10 + 1 -0.0002064 0.0002423 -0.0000413 0.0000763 + 2 0.0001125 0.0000273 0.0000864 0.0000606 + 3 0.0001099 -0.0001602 0.0000589 -0.0000343 + Max gradient component = 4.151E-03 + RMS gradient = 1.336E-03 + Gradient time: CPU 5.95 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978066763 -0.3842966985 -0.1553525965 + 2 C -0.1617377269 0.2625024320 -0.4662095837 + 3 N -1.1518197126 0.2230837206 0.6081974190 + 4 H 1.2800181106 -1.3861968976 -0.5751223857 + 5 H 1.3581070508 -0.4395534786 0.9208436260 + 6 H 2.0185128948 0.1948395864 -0.5799381886 + 7 H -0.6066993162 -0.1986154830 -1.3479891234 + 8 H -0.0153364802 1.3127577292 -0.7206384819 + 9 H -1.3238176122 -0.7348477123 0.8904153208 + 10 H -0.7910370313 0.6987243345 1.4261517346 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148834934 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013835 0.044998 0.071941 0.073465 0.079356 0.081647 + 0.115075 0.130379 0.157245 0.159990 0.160051 0.160262 + 0.180461 0.226797 0.293134 0.346265 0.347121 0.347705 + 0.348361 0.351440 0.376563 0.454044 0.457552 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000245 + Step Taken. Stepsize is 0.005124 + + Maximum Tolerance Cnvgd? + Gradient 0.000319 0.000300 NO + Displacement 0.002587 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006018 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1978130896 -0.3838623364 -0.1550790087 + 2 C -0.1617786282 0.2625567138 -0.4665162412 + 3 N -1.1515374295 0.2230690583 0.6081957864 + 4 H 1.2786112962 -1.3858662006 -0.5750741467 + 5 H 1.3580487983 -0.4400152857 0.9212598405 + 6 H 2.0186483775 0.1943772284 -0.5801047724 + 7 H -0.6051443676 -0.1990686430 -1.3488744608 + 8 H -0.0168765686 1.3131283747 -0.7200704306 + 9 H -1.3231496746 -0.7348637758 0.8906243508 + 10 H -0.7906380401 0.6989423991 1.4259968233 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7408860909 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537316 + N ( 3) 2.543698 1.461570 + H ( 4) 1.089466 2.191759 3.145540 + H ( 5) 1.089649 2.174720 2.614520 1.771993 + H ( 6) 1.090311 2.184448 3.385699 1.744950 1.758676 + H ( 7) 2.170242 1.090058 2.075300 2.357072 3.010929 2.762263 + H ( 8) 2.162051 1.090407 2.059120 2.997313 2.767291 2.326920 + H ( 9) 2.751718 2.045840 1.013337 3.056344 2.697536 3.767512 + H ( 10) 2.761558 2.041446 1.012671 3.554224 2.483715 3.488713 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740170 + H ( 9) 2.412045 2.914611 + H ( 10) 2.922455 2.362527 1.620491 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697280835 3.47E-02 + 2 -134.9323680445 1.34E-02 + 3 -135.0972980735 3.98E-03 + 4 -135.1192219445 2.86E-03 + 5 -135.1485222144 2.87E-04 + 6 -135.1488212350 5.83E-05 + 7 -135.1488359740 8.55E-06 + 8 -135.1488363208 3.12E-06 + 9 -135.1488363583 8.79E-07 + 10 -135.1488363622 1.10E-07 + 11 -135.1488363623 2.67E-08 + 12 -135.1488363621 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.76 s + SCF energy in the final basis set = -135.1488363621 + Total energy in the final basis set = -135.1488363621 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.732 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.301 4.327 4.349 + 4.413 4.443 4.464 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.935 4.944 5.040 5.074 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.670 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.594 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.979 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.732 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.301 4.327 4.349 + 4.413 4.443 4.464 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.935 4.944 5.040 5.074 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.670 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331592 0.000000 + 2 C -0.120592 0.000000 + 3 N -0.424058 0.000000 + 4 H 0.105508 0.000000 + 5 H 0.100783 0.000000 + 6 H 0.099531 0.000000 + 7 H 0.114968 0.000000 + 8 H 0.113765 0.000000 + 9 H 0.171118 0.000000 + 10 H 0.170569 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0856 Y -0.5501 Z 0.4089 + Tot 1.2838 + Quadrupole Moments (Debye-Ang) + XX -24.4950 XY 2.0722 YY -20.0826 + XZ -0.2287 YZ 0.1204 ZZ -19.1087 + Octopole Moments (Debye-Ang^2) + XXX 3.8481 XXY -3.1822 XYY -1.2702 + YYY -0.4629 XXZ -0.8858 XYZ 0.6430 + YYZ 0.5147 XZZ -2.3065 YZZ 0.4296 + ZZZ 3.3397 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3282 XXXY 24.3887 XXYY -35.9637 + XYYY 17.4905 YYYY -49.8918 XXXZ 18.6719 + XXYZ -2.5469 XYYZ 4.2085 YYYZ -0.5467 + XXZZ -37.4027 XYZZ 5.8330 YYZZ -18.5644 + XZZZ 16.3312 YZZZ 1.4386 ZZZZ -65.3143 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014204 -0.0009132 0.0009521 0.0012653 0.0000168 0.0000287 + 2 -0.0009169 -0.0030065 0.0024869 0.0013311 -0.0000352 -0.0000836 + 3 0.0041304 -0.0020655 0.0009723 -0.0030604 -0.0000178 0.0000193 + 7 8 9 10 + 1 -0.0000544 0.0000838 -0.0000250 0.0000661 + 2 0.0000598 0.0000084 0.0000904 0.0000655 + 3 0.0000052 -0.0000355 0.0000359 0.0000161 + Max gradient component = 4.130E-03 + RMS gradient = 1.352E-03 + Gradient time: CPU 5.98 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978130896 -0.3838623364 -0.1550790087 + 2 C -0.1617786282 0.2625567138 -0.4665162412 + 3 N -1.1515374295 0.2230690583 0.6081957864 + 4 H 1.2786112962 -1.3858662006 -0.5750741467 + 5 H 1.3580487983 -0.4400152857 0.9212598405 + 6 H 2.0186483775 0.1943772284 -0.5801047724 + 7 H -0.6051443676 -0.1990686430 -1.3488744608 + 8 H -0.0168765686 1.3131283747 -0.7200704306 + 9 H -1.3231496746 -0.7348637758 0.8906243508 + 10 H -0.7906380401 0.6989423991 1.4259968233 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148836362 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013401 0.044554 0.062908 0.071974 0.075852 0.081605 + 0.115130 0.135534 0.157890 0.159972 0.160142 0.160719 + 0.180936 0.227997 0.293511 0.345168 0.347039 0.347691 + 0.348351 0.355427 0.376338 0.454051 0.457541 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002264 + + Maximum Tolerance Cnvgd? + Gradient 0.000057 0.000300 YES + Displacement 0.001307 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001700 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7415960049 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537334 + N ( 3) 2.543646 1.461555 + H ( 4) 1.089501 2.191566 3.145291 + H ( 5) 1.089635 2.174890 2.614656 1.771987 + H ( 6) 1.090284 2.184383 3.385753 1.744762 1.758991 + H ( 7) 2.170228 1.090032 2.075501 2.356818 3.011076 2.761790 + H ( 8) 2.162051 1.090400 2.058797 2.997302 2.767254 2.327022 + H ( 9) 2.751786 2.045824 1.013332 3.056150 2.697833 3.767627 + H ( 10) 2.761244 2.041369 1.012673 3.553776 2.483540 3.488744 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740280 + H ( 9) 2.412223 2.914365 + H ( 10) 2.922552 2.362091 1.620492 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697635243 3.47E-02 + 2 -134.9323727064 1.34E-02 + 3 -135.0973004626 3.98E-03 + 4 -135.1192227799 2.86E-03 + 5 -135.1485222810 2.87E-04 + 6 -135.1488213334 5.82E-05 + 7 -135.1488360703 8.55E-06 + 8 -135.1488364170 3.12E-06 + 9 -135.1488364545 8.79E-07 + 10 -135.1488364584 1.10E-07 + 11 -135.1488364585 2.66E-08 + 12 -135.1488364583 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.58 s + SCF energy in the final basis set = -135.1488364583 + Total energy in the final basis set = -135.1488364583 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331559 0.000000 + 2 C -0.120614 0.000000 + 3 N -0.424053 0.000000 + 4 H 0.105457 0.000000 + 5 H 0.100806 0.000000 + 6 H 0.099536 0.000000 + 7 H 0.114990 0.000000 + 8 H 0.113756 0.000000 + 9 H 0.171101 0.000000 + 10 H 0.170579 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0855 Y -0.5504 Z 0.4087 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.4954 XY 2.0724 YY -20.0836 + XZ -0.2286 YZ 0.1206 ZZ -19.1079 + Octopole Moments (Debye-Ang^2) + XXX 3.8465 XXY -3.1837 XYY -1.2711 + YYY -0.4632 XXZ -0.8875 XYZ 0.6428 + YYZ 0.5149 XZZ -2.3044 YZZ 0.4282 + ZZZ 3.3375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3300 XXXY 24.3874 XXYY -35.9656 + XYYY 17.4902 YYYY -49.8895 XXXZ 18.6650 + XXYZ -2.5484 XYYZ 4.2090 YYYZ -0.5459 + XXZZ -37.4003 XYZZ 5.8328 YYZZ -18.5653 + XZZZ 16.3282 YZZZ 1.4400 ZZZZ -65.3093 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013770 -0.0009564 0.0009754 0.0012608 0.0000053 0.0000080 + 2 -0.0008402 -0.0030707 0.0025240 0.0013282 -0.0000640 -0.0001100 + 3 0.0042181 -0.0021379 0.0009789 -0.0030825 -0.0000143 -0.0000159 + 7 8 9 10 + 1 -0.0000317 0.0000652 -0.0000213 0.0000717 + 2 0.0000590 0.0000115 0.0000963 0.0000658 + 3 0.0000036 0.0000064 0.0000274 0.0000162 + Max gradient component = 4.218E-03 + RMS gradient = 1.372E-03 + Gradient time: CPU 6.02 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148836458 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013341 0.040083 0.056619 0.071975 0.075288 0.081604 + 0.115237 0.140104 0.158789 0.159057 0.160221 0.161156 + 0.182174 0.228695 0.293050 0.344529 0.347074 0.347695 + 0.348440 0.354574 0.380948 0.454294 0.457857 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000569 + + Maximum Tolerance Cnvgd? + Gradient 0.000022 0.000300 YES + Displacement 0.000299 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537334 + N ( 3) 2.543646 1.461555 + H ( 4) 1.089501 2.191566 3.145291 + H ( 5) 1.089635 2.174890 2.614656 1.771987 + H ( 6) 1.090284 2.184383 3.385753 1.744762 1.758991 + H ( 7) 2.170228 1.090032 2.075501 2.356818 3.011076 2.761790 + H ( 8) 2.162051 1.090400 2.058797 2.997302 2.767254 2.327022 + H ( 9) 2.751786 2.045824 1.013332 3.056150 2.697833 3.767627 + H ( 10) 2.761244 2.041369 1.012673 3.553776 2.483540 3.488744 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740280 + H ( 9) 2.412223 2.914365 + H ( 10) 2.922552 2.362091 1.620492 + + Final energy is -135.148836458264 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090032 +H 1 1.090400 2 105.904859 +N 1 1.461555 2 107.976827 3 -113.939479 0 +H 4 1.012673 1 109.858011 2 176.382222 0 +H 4 1.013332 1 110.191954 2 -66.908474 0 +C 1 1.537334 2 110.219418 3 118.412784 0 +H 7 1.089501 1 111.957188 2 23.070878 0 +H 7 1.089635 1 110.612470 2 144.610968 0 +H 7 1.090284 1 111.331203 2 -95.818864 0 +$end + +PES scan, value: 100.0000 energy: -135.1488364583 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537334 + N ( 3) 2.543646 1.461555 + H ( 4) 1.089501 2.191566 3.145291 + H ( 5) 1.089635 2.174890 2.614656 1.771987 + H ( 6) 1.090284 2.184383 3.385753 1.744762 1.758991 + H ( 7) 2.170228 1.090032 2.075501 2.356818 3.011076 2.761790 + H ( 8) 2.162051 1.090400 2.058797 2.997302 2.767254 2.327022 + H ( 9) 2.751786 2.045824 1.013332 3.056150 2.697833 3.767627 + H ( 10) 2.761244 2.041369 1.012673 3.553776 2.483540 3.488744 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740280 + H ( 9) 2.412223 2.914365 + H ( 10) 2.922552 2.362091 1.620492 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000058 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0697635300 3.47E-02 + 2 -134.9323727121 1.34E-02 + 3 -135.0973004684 3.98E-03 + 4 -135.1192227856 2.86E-03 + 5 -135.1485222867 2.87E-04 + 6 -135.1488213391 5.82E-05 + 7 -135.1488360761 8.55E-06 + 8 -135.1488364228 3.12E-06 + 9 -135.1488364602 8.79E-07 + 10 -135.1488364642 1.10E-07 + 11 -135.1488364642 2.66E-08 + 12 -135.1488364640 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 24.63 s + SCF energy in the final basis set = -135.1488364640 + Total energy in the final basis set = -135.1488364640 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.568 -0.504 + -0.480 -0.473 -0.422 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.226 + 0.257 0.298 0.327 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.508 0.511 0.522 0.532 0.534 0.587 + 0.600 0.606 0.616 0.648 0.779 0.787 0.862 0.888 + 0.918 0.933 0.980 1.009 1.017 1.036 1.091 1.099 + 1.106 1.141 1.161 1.200 1.228 1.245 1.279 1.287 + 1.311 1.334 1.338 1.373 1.380 1.411 1.459 1.513 + 1.555 1.570 1.595 1.626 1.688 1.729 1.814 1.849 + 2.207 2.239 2.298 2.375 2.395 2.476 2.495 2.536 + 2.594 2.638 2.674 2.684 2.803 2.826 2.845 2.854 + 2.879 2.939 2.947 2.978 3.006 3.019 3.038 3.049 + 3.093 3.113 3.153 3.193 3.230 3.253 3.301 3.307 + 3.331 3.348 3.364 3.391 3.429 3.432 3.467 3.487 + 3.502 3.541 3.570 3.576 3.640 3.648 3.660 3.702 + 3.731 3.757 3.798 3.851 3.863 3.880 3.898 3.933 + 3.940 3.972 3.992 4.029 4.059 4.078 4.095 4.128 + 4.136 4.156 4.202 4.250 4.285 4.300 4.327 4.349 + 4.413 4.443 4.465 4.631 4.704 4.723 4.800 4.819 + 4.831 4.907 4.926 4.934 4.944 5.040 5.075 5.083 + 5.141 5.223 5.277 5.294 5.332 5.372 5.381 5.414 + 5.511 5.557 5.668 5.742 5.744 5.791 5.825 5.868 + 6.042 6.071 6.128 6.725 11.671 12.724 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331559 0.000000 + 2 C -0.120614 0.000000 + 3 N -0.424053 0.000000 + 4 H 0.105457 0.000000 + 5 H 0.100806 0.000000 + 6 H 0.099536 0.000000 + 7 H 0.114990 0.000000 + 8 H 0.113756 0.000000 + 9 H 0.171101 0.000000 + 10 H 0.170579 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0855 Y -0.5504 Z 0.4087 + Tot 1.2839 + Quadrupole Moments (Debye-Ang) + XX -24.4954 XY 2.0724 YY -20.0836 + XZ -0.2286 YZ 0.1206 ZZ -19.1079 + Octopole Moments (Debye-Ang^2) + XXX 3.8465 XXY -3.1837 XYY -1.2711 + YYY -0.4632 XXZ -0.8875 XYZ 0.6428 + YYZ 0.5149 XZZ -2.3044 YZZ 0.4282 + ZZZ 3.3375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3300 XXXY 24.3874 XXYY -35.9656 + XYYY 17.4902 YYYY -49.8895 XXXZ 18.6650 + XXYZ -2.5484 XYYZ 4.2090 YYYZ -0.5459 + XXZZ -37.4003 XYZZ 5.8328 YYZZ -18.5653 + XZZZ 16.3282 YZZZ 1.4400 ZZZZ -65.3093 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013770 -0.0009564 0.0009754 0.0012608 0.0000053 0.0000080 + 2 -0.0008402 -0.0030707 0.0025240 0.0013282 -0.0000640 -0.0001100 + 3 0.0042181 -0.0021379 0.0009789 -0.0030825 -0.0000143 -0.0000159 + 7 8 9 10 + 1 -0.0000317 0.0000652 -0.0000213 0.0000717 + 2 0.0000590 0.0000115 0.0000963 0.0000658 + 3 0.0000036 0.0000064 0.0000274 0.0000162 + Max gradient component = 4.218E-03 + RMS gradient = 1.372E-03 + Gradient time: CPU 6.04 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1978496121 -0.3837382205 -0.1549040752 + 2 C -0.1617982662 0.2625001709 -0.4665580351 + 3 N -1.1515490768 0.2230743954 0.6081431643 + 4 H 1.2784402902 -1.3858165974 -0.5748523004 + 5 H 1.3581870163 -0.4398845510 0.9214066147 + 6 H 2.0185373327 0.1941888228 -0.5805707609 + 7 H -0.6048683482 -0.1990781974 -1.3490563461 + 8 H -0.0170285459 1.3131824657 -0.7197012335 + 9 H -1.3232944012 -0.7348493618 0.8905040852 + 10 H -0.7904787600 0.6988186061 1.4259466277 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148836464 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 100.000 110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053827 0.071913 0.075143 0.081077 + 0.082938 0.115247 0.136522 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220092 0.287564 0.347664 0.347798 + 0.348090 0.348548 0.348704 0.367703 0.454191 0.455279 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01689662 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01322786 + Step Taken. Stepsize is 0.171914 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171914 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.290659 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1894736786 -0.4023105199 -0.1372014784 + 2 C -0.1723966574 0.2274645153 -0.4720461470 + 3 N -1.1528979867 0.2448428487 0.6116982553 + 4 H 1.3331872698 -1.3539638973 -0.6478219703 + 5 H 1.3590764672 -0.4815057827 0.9362215527 + 6 H 1.9861847531 0.2156342156 -0.5520731071 + 7 H -0.5875973153 -0.2202620382 -1.3749869805 + 8 H -0.0318030145 1.2847687242 -0.6986000029 + 9 H -1.3474492216 -0.6998034598 0.9225696794 + 10 H -0.7717811201 0.7335329270 1.4125979394 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7295322488 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537345 + N ( 3) 2.542905 1.461570 + H ( 4) 1.089510 2.190570 3.212973 + H ( 5) 1.089621 2.198014 2.634941 1.808604 + H ( 6) 1.090286 2.160097 3.347993 1.702707 1.759059 + H ( 7) 2.173301 1.090024 2.117264 2.345946 3.033063 2.737069 + H ( 8) 2.157063 1.090406 2.013748 2.971311 2.779733 2.288404 + H ( 9) 2.765428 2.045856 1.013335 3.174881 2.715349 3.758419 + H ( 10) 2.745640 2.041384 1.012674 3.610244 2.498761 3.425570 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741127 + H ( 9) 2.467003 2.880563 + H ( 10) 2.951996 2.304037 1.620486 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17786 function pairs ( 22276 Cartesian) + Smallest overlap matrix eigenvalue = 7.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0718718817 3.47E-02 + 2 -134.9299596934 1.34E-02 + 3 -135.0947168498 3.97E-03 + 4 -135.1165919973 2.86E-03 + 5 -135.1459005141 2.83E-04 + 6 -135.1461922932 5.88E-05 + 7 -135.1462072814 8.56E-06 + 8 -135.1462076303 3.01E-06 + 9 -135.1462076651 8.93E-07 + 10 -135.1462076691 1.13E-07 + 11 -135.1462076692 2.69E-08 + 12 -135.1462076690 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.33 s + SCF energy in the final basis set = -135.1462076690 + Total energy in the final basis set = -135.1462076690 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.506 + -0.477 -0.473 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.104 0.113 0.115 0.137 0.155 0.195 0.226 + 0.257 0.298 0.322 0.336 0.368 0.381 0.419 0.450 + 0.466 0.481 0.507 0.508 0.524 0.529 0.534 0.587 + 0.600 0.605 0.619 0.645 0.780 0.788 0.868 0.888 + 0.922 0.942 0.975 1.008 1.018 1.035 1.089 1.100 + 1.105 1.135 1.150 1.180 1.226 1.240 1.284 1.294 + 1.312 1.333 1.348 1.369 1.391 1.407 1.461 1.526 + 1.549 1.577 1.593 1.626 1.689 1.726 1.802 1.846 + 2.197 2.237 2.295 2.383 2.401 2.478 2.488 2.541 + 2.586 2.631 2.680 2.699 2.799 2.810 2.840 2.859 + 2.881 2.934 2.950 2.970 3.005 3.018 3.047 3.059 + 3.098 3.110 3.156 3.189 3.224 3.255 3.289 3.310 + 3.334 3.350 3.377 3.382 3.424 3.435 3.461 3.489 + 3.502 3.545 3.569 3.584 3.626 3.649 3.664 3.695 + 3.726 3.754 3.804 3.851 3.867 3.882 3.893 3.915 + 3.947 3.974 3.989 4.021 4.060 4.076 4.080 4.125 + 4.141 4.166 4.196 4.259 4.277 4.298 4.328 4.359 + 4.416 4.442 4.463 4.608 4.700 4.738 4.771 4.830 + 4.836 4.911 4.921 4.938 4.970 5.042 5.053 5.089 + 5.148 5.217 5.264 5.293 5.342 5.368 5.396 5.450 + 5.515 5.562 5.668 5.726 5.751 5.770 5.845 5.869 + 6.037 6.071 6.144 6.724 11.649 12.721 13.498 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.568 -0.506 + -0.477 -0.473 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.104 0.113 0.115 0.137 0.155 0.195 0.226 + 0.257 0.298 0.322 0.336 0.368 0.381 0.419 0.450 + 0.466 0.481 0.507 0.508 0.524 0.529 0.534 0.587 + 0.600 0.605 0.619 0.645 0.780 0.788 0.868 0.888 + 0.922 0.942 0.975 1.008 1.018 1.035 1.089 1.100 + 1.105 1.135 1.150 1.180 1.226 1.240 1.284 1.294 + 1.312 1.333 1.348 1.369 1.391 1.407 1.461 1.526 + 1.549 1.577 1.593 1.626 1.689 1.726 1.802 1.846 + 2.197 2.237 2.295 2.383 2.401 2.478 2.488 2.541 + 2.586 2.631 2.680 2.699 2.799 2.810 2.840 2.859 + 2.881 2.934 2.950 2.970 3.005 3.018 3.047 3.059 + 3.098 3.110 3.156 3.189 3.224 3.255 3.289 3.310 + 3.334 3.350 3.377 3.382 3.424 3.435 3.461 3.489 + 3.502 3.545 3.569 3.584 3.626 3.649 3.664 3.695 + 3.726 3.754 3.804 3.851 3.867 3.882 3.893 3.915 + 3.947 3.974 3.989 4.021 4.060 4.076 4.080 4.125 + 4.141 4.166 4.196 4.259 4.277 4.298 4.328 4.359 + 4.416 4.442 4.463 4.608 4.700 4.738 4.771 4.830 + 4.836 4.911 4.921 4.938 4.970 5.042 5.053 5.089 + 5.148 5.217 5.264 5.293 5.342 5.368 5.396 5.450 + 5.515 5.562 5.668 5.726 5.751 5.770 5.845 5.869 + 6.037 6.071 6.144 6.724 11.649 12.721 13.498 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333187 0.000000 + 2 C -0.121145 0.000000 + 3 N -0.423773 0.000000 + 4 H 0.103063 0.000000 + 5 H 0.105133 0.000000 + 6 H 0.098917 0.000000 + 7 H 0.116998 0.000000 + 8 H 0.112909 0.000000 + 9 H 0.168735 0.000000 + 10 H 0.172350 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0948 Y -0.5430 Z 0.3974 + Tot 1.2851 + Quadrupole Moments (Debye-Ang) + XX -24.4815 XY 2.0672 YY -20.2733 + XZ -0.2455 YZ 0.2376 ZZ -18.9179 + Octopole Moments (Debye-Ang^2) + XXX 3.8954 XXY -3.3083 XYY -1.1262 + YYY 0.2493 XXZ -0.8784 XYZ 0.7939 + YYZ 0.4863 XZZ -2.0711 YZZ 0.3651 + ZZZ 2.9576 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.3481 XXXY 25.2368 XXYY -36.0752 + XYYY 18.5346 YYYY -50.5085 XXXZ 18.4282 + XXYZ -2.7295 XYYZ 4.0647 YYYZ -0.9880 + XXZZ -37.1713 XYZZ 5.9325 YYZZ -18.5029 + XZZZ 16.1596 YZZZ 0.9370 ZZZZ -65.5120 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0055405 -0.0041260 0.0050487 0.0035476 0.0017288 -0.0014658 + 2 -0.0044116 -0.0128964 0.0097782 0.0053779 0.0027496 -0.0024305 + 3 0.0142927 -0.0088074 0.0030201 -0.0084773 0.0014637 -0.0026343 + 7 8 9 10 + 1 0.0035091 -0.0027854 0.0004504 -0.0003670 + 2 0.0013800 0.0005045 0.0000102 -0.0000619 + 3 -0.0034930 0.0045769 -0.0008742 0.0009328 + Max gradient component = 1.429E-02 + RMS gradient = 5.304E-03 + Gradient time: CPU 5.94 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1894736786 -0.4023105199 -0.1372014784 + 2 C -0.1723966574 0.2274645153 -0.4720461470 + 3 N -1.1528979867 0.2448428487 0.6116982553 + 4 H 1.3331872698 -1.3539638973 -0.6478219703 + 5 H 1.3590764672 -0.4815057827 0.9362215527 + 6 H 1.9861847531 0.2156342156 -0.5520731071 + 7 H -0.5875973153 -0.2202620382 -1.3749869805 + 8 H -0.0318030145 1.2847687242 -0.6986000029 + 9 H -1.3474492216 -0.6998034598 0.9225696794 + 10 H -0.7717811201 0.7335329270 1.4125979394 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146207669 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 109.850 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953786 0.045014 0.064200 0.071913 0.075460 0.081168 + 0.083059 0.115248 0.145890 0.160000 0.164609 0.221229 + 0.287976 0.347691 0.347962 0.348270 0.348699 0.350443 + 0.368152 0.454228 0.455389 1.051556 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006889 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077174 + Step Taken. Stepsize is 0.090854 + + Maximum Tolerance Cnvgd? + Gradient 0.009458 0.000300 NO + Displacement 0.066430 0.001200 NO + Energy change 0.002629 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1927604740 -0.4008167403 -0.1414004949 + 2 C -0.1722994677 0.2286834979 -0.4704190146 + 3 N -1.1558722101 0.2436954240 0.6121150216 + 4 H 1.3438695937 -1.3498056322 -0.6555563655 + 5 H 1.3518635735 -0.4942796848 0.9307045569 + 6 H 1.9941102320 0.2255262952 -0.5386612539 + 7 H -0.6042565007 -0.2237310177 -1.3616749639 + 8 H -0.0211030481 1.2819623420 -0.7130547305 + 9 H -1.3528458045 -0.6986879199 0.9292281880 + 10 H -0.7722299889 0.7358509687 1.4090767975 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6593398319 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538802 + N ( 3) 2.549364 1.462710 + H ( 4) 1.089849 2.196514 3.224119 + H ( 5) 1.087869 2.192920 2.633409 1.802280 + H ( 6) 1.091917 2.167487 3.353656 1.708259 1.757736 + H ( 7) 2.179380 1.088854 2.102050 2.358356 3.025658 2.762371 + H ( 8) 2.152208 1.091388 2.030215 2.965242 2.782448 2.282007 + H ( 9) 2.777604 2.052491 1.013630 3.194960 2.712423 3.769746 + H ( 10) 2.749033 2.037067 1.012199 3.618087 2.500767 3.421513 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740083 + H ( 9) 2.456462 2.897172 + H ( 10) 2.937019 2.316435 1.620269 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 7.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0678296123 3.46E-02 + 2 -134.9302322880 1.34E-02 + 3 -135.0952862899 3.97E-03 + 4 -135.1171726971 2.86E-03 + 5 -135.1464392461 2.85E-04 + 6 -135.1467341399 5.86E-05 + 7 -135.1467490512 8.57E-06 + 8 -135.1467494007 3.05E-06 + 9 -135.1467494363 8.89E-07 + 10 -135.1467494403 1.13E-07 + 11 -135.1467494404 2.70E-08 + 12 -135.1467494402 5.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.34 s + SCF energy in the final basis set = -135.1467494402 + Total energy in the final basis set = -135.1467494402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.115 0.137 0.155 0.196 0.226 + 0.258 0.300 0.321 0.337 0.367 0.382 0.417 0.450 + 0.465 0.480 0.507 0.509 0.523 0.528 0.534 0.586 + 0.600 0.604 0.618 0.645 0.783 0.790 0.870 0.884 + 0.925 0.943 0.974 1.006 1.018 1.036 1.088 1.100 + 1.106 1.133 1.151 1.177 1.228 1.240 1.285 1.295 + 1.314 1.334 1.345 1.369 1.389 1.407 1.459 1.526 + 1.547 1.575 1.593 1.625 1.689 1.726 1.803 1.847 + 2.199 2.236 2.293 2.381 2.399 2.479 2.490 2.541 + 2.585 2.632 2.679 2.694 2.800 2.808 2.839 2.860 + 2.882 2.938 2.948 2.970 3.003 3.017 3.048 3.057 + 3.094 3.110 3.157 3.188 3.227 3.255 3.294 3.309 + 3.333 3.346 3.376 3.382 3.424 3.436 3.465 3.486 + 3.503 3.543 3.573 3.577 3.624 3.647 3.660 3.694 + 3.725 3.754 3.803 3.854 3.866 3.881 3.891 3.917 + 3.945 3.971 3.988 4.020 4.059 4.075 4.084 4.125 + 4.139 4.167 4.196 4.260 4.279 4.299 4.327 4.359 + 4.417 4.442 4.461 4.605 4.703 4.733 4.776 4.830 + 4.834 4.906 4.927 4.938 4.961 5.041 5.053 5.081 + 5.145 5.218 5.268 5.293 5.340 5.366 5.394 5.446 + 5.516 5.563 5.666 5.730 5.748 5.772 5.841 5.868 + 6.038 6.069 6.138 6.723 11.624 12.713 13.505 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.822 -0.695 -0.568 -0.505 + -0.478 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.115 0.137 0.155 0.196 0.226 + 0.258 0.300 0.321 0.337 0.367 0.382 0.417 0.450 + 0.465 0.480 0.507 0.509 0.523 0.528 0.534 0.586 + 0.600 0.604 0.618 0.645 0.783 0.790 0.870 0.884 + 0.925 0.943 0.974 1.006 1.018 1.036 1.088 1.100 + 1.106 1.133 1.151 1.177 1.228 1.240 1.285 1.295 + 1.314 1.334 1.345 1.369 1.389 1.407 1.459 1.526 + 1.547 1.575 1.593 1.625 1.689 1.726 1.803 1.847 + 2.199 2.236 2.293 2.381 2.399 2.479 2.490 2.541 + 2.585 2.632 2.679 2.694 2.800 2.808 2.839 2.860 + 2.882 2.938 2.948 2.970 3.003 3.017 3.048 3.057 + 3.094 3.110 3.157 3.188 3.227 3.255 3.294 3.309 + 3.333 3.346 3.376 3.382 3.424 3.436 3.465 3.486 + 3.503 3.543 3.573 3.577 3.624 3.647 3.660 3.694 + 3.725 3.754 3.803 3.854 3.866 3.881 3.891 3.917 + 3.945 3.971 3.988 4.020 4.059 4.075 4.084 4.125 + 4.139 4.167 4.196 4.260 4.279 4.299 4.327 4.359 + 4.417 4.442 4.461 4.605 4.703 4.733 4.776 4.830 + 4.834 4.906 4.927 4.938 4.961 5.041 5.053 5.081 + 5.145 5.218 5.268 5.293 5.340 5.366 5.394 5.446 + 5.516 5.563 5.666 5.730 5.748 5.772 5.841 5.868 + 6.038 6.069 6.138 6.723 11.624 12.713 13.505 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333749 0.000000 + 2 C -0.120873 0.000000 + 3 N -0.423915 0.000000 + 4 H 0.103612 0.000000 + 5 H 0.105152 0.000000 + 6 H 0.098701 0.000000 + 7 H 0.117170 0.000000 + 8 H 0.112789 0.000000 + 9 H 0.169861 0.000000 + 10 H 0.171252 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0909 Y -0.5442 Z 0.4045 + Tot 1.2844 + Quadrupole Moments (Debye-Ang) + XX -24.4418 XY 2.0954 YY -20.2596 + XZ -0.2598 YZ 0.1972 ZZ -18.9607 + Octopole Moments (Debye-Ang^2) + XXX 3.8753 XXY -3.3475 XYY -1.0884 + YYY 0.2125 XXZ -0.8658 XYZ 0.7988 + YYZ 0.4895 XZZ -2.1231 YZZ 0.3475 + ZZZ 3.0112 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.9703 XXXY 25.2764 XXYY -36.1338 + XYYY 18.5011 YYYY -50.4712 XXXZ 18.5151 + XXYZ -2.7487 XYYZ 4.0894 YYYZ -1.0080 + XXZZ -37.2929 XYZZ 5.9611 YYZZ -18.4261 + XZZZ 16.3082 YZZZ 0.8581 ZZZZ -65.6303 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0052197 -0.0031624 0.0025656 0.0037319 0.0012574 -0.0002287 + 2 -0.0042855 -0.0106891 0.0069141 0.0047648 0.0026518 -0.0016610 + 3 0.0138394 -0.0072103 0.0025048 -0.0076668 0.0001223 -0.0026758 + 7 8 9 10 + 1 0.0019099 -0.0007394 -0.0002968 0.0001822 + 2 0.0017443 0.0008543 -0.0000879 -0.0002058 + 3 -0.0018311 0.0029695 0.0000648 -0.0001168 + Max gradient component = 1.384E-02 + RMS gradient = 4.503E-03 + Gradient time: CPU 5.94 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1927604740 -0.4008167403 -0.1414004949 + 2 C -0.1722994677 0.2286834979 -0.4704190146 + 3 N -1.1558722101 0.2436954240 0.6121150216 + 4 H 1.3438695937 -1.3498056322 -0.6555563655 + 5 H 1.3518635735 -0.4942796848 0.9307045569 + 6 H 1.9941102320 0.2255262952 -0.5386612539 + 7 H -0.6042565007 -0.2237310177 -1.3616749639 + 8 H -0.0211030481 1.2819623420 -0.7130547305 + 9 H -1.3528458045 -0.6986879199 0.9292281880 + 10 H -0.7722299889 0.7358509687 1.4090767975 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146749440 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937416 0.019755 0.045026 0.071913 0.074928 0.081284 + 0.083031 0.115275 0.144270 0.159782 0.160000 0.191376 + 0.233147 0.289141 0.347691 0.347972 0.348306 0.348699 + 0.358772 0.381404 0.454530 0.458584 1.076745 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00123870 + Step Taken. Stepsize is 0.241928 + + Maximum Tolerance Cnvgd? + Gradient 0.003801 0.000300 NO + Displacement 0.177018 0.001200 NO + Energy change -0.000542 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.197695 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1965895641 -0.3953982525 -0.1530436503 + 2 C -0.1713765434 0.2369965629 -0.4708263966 + 3 N -1.1512056774 0.2447607665 0.6144394243 + 4 H 1.3522480512 -1.3412556657 -0.6721911917 + 5 H 1.3197475238 -0.5366400988 0.9177702286 + 6 H 2.0117449527 0.2481503316 -0.4929208071 + 7 H -0.6329339854 -0.2383986294 -1.3342844148 + 8 H -0.0158217634 1.2796280955 -0.7539270617 + 9 H -1.3288413932 -0.6989996443 0.9373484559 + 10 H -0.7761538758 0.7495540671 1.4079931539 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6467011437 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540208 + N ( 3) 2.551661 1.462165 + H ( 4) 1.090133 2.202921 3.230812 + H ( 5) 1.087088 2.179487 2.609254 1.782257 + H ( 6) 1.092772 2.183262 3.351196 1.730111 1.756361 + H ( 7) 2.183377 1.088391 2.073541 2.365504 2.995607 2.817614 + H ( 8) 2.153303 1.091524 2.057298 2.957588 2.806626 2.289781 + H ( 9) 2.767477 2.049090 1.013168 3.192390 2.653633 3.755300 + H ( 10) 2.763959 2.039224 1.012525 3.637134 2.507472 3.411343 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738404 + H ( 9) 2.420074 2.915373 + H ( 10) 2.918330 2.352229 1.620271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 7.07E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0660025790 3.46E-02 + 2 -134.9309645988 1.34E-02 + 3 -135.0961215805 3.97E-03 + 4 -135.1180163006 2.86E-03 + 5 -135.1472331810 2.86E-04 + 6 -135.1475302305 5.84E-05 + 7 -135.1475450239 8.56E-06 + 8 -135.1475453726 3.08E-06 + 9 -135.1475454091 8.84E-07 + 10 -135.1475454130 1.11E-07 + 11 -135.1475454131 2.69E-08 + 12 -135.1475454129 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.27 s + SCF energy in the final basis set = -135.1475454129 + Total energy in the final basis set = -135.1475454129 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.504 + -0.479 -0.473 -0.423 -0.393 -0.304 + -- Virtual -- + 0.067 0.106 0.113 0.115 0.138 0.153 0.196 0.228 + 0.257 0.303 0.319 0.339 0.366 0.383 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.528 0.533 0.586 + 0.599 0.604 0.615 0.645 0.784 0.798 0.870 0.880 + 0.933 0.949 0.972 1.003 1.017 1.041 1.085 1.100 + 1.106 1.132 1.153 1.169 1.231 1.240 1.288 1.300 + 1.321 1.334 1.342 1.367 1.384 1.407 1.454 1.525 + 1.547 1.567 1.595 1.625 1.690 1.723 1.808 1.846 + 2.206 2.236 2.289 2.376 2.397 2.489 2.495 2.539 + 2.589 2.633 2.677 2.684 2.803 2.809 2.839 2.867 + 2.884 2.943 2.949 2.972 3.002 3.014 3.049 3.055 + 3.091 3.109 3.154 3.192 3.232 3.252 3.301 3.312 + 3.326 3.340 3.370 3.391 3.426 3.436 3.473 3.485 + 3.504 3.541 3.563 3.580 3.629 3.644 3.653 3.691 + 3.730 3.753 3.801 3.860 3.870 3.876 3.893 3.924 + 3.945 3.967 3.983 4.017 4.058 4.075 4.092 4.121 + 4.147 4.170 4.201 4.261 4.282 4.304 4.331 4.353 + 4.422 4.444 4.458 4.605 4.705 4.721 4.795 4.825 + 4.828 4.899 4.937 4.943 4.953 5.034 5.051 5.075 + 5.142 5.226 5.274 5.300 5.338 5.362 5.386 5.434 + 5.516 5.568 5.665 5.737 5.741 5.784 5.833 5.867 + 6.043 6.068 6.131 6.722 11.572 12.719 13.553 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.504 + -0.479 -0.473 -0.423 -0.393 -0.304 + -- Virtual -- + 0.067 0.106 0.113 0.115 0.138 0.153 0.196 0.228 + 0.257 0.303 0.319 0.339 0.366 0.383 0.415 0.451 + 0.465 0.477 0.507 0.510 0.522 0.528 0.533 0.586 + 0.599 0.604 0.615 0.645 0.784 0.798 0.870 0.880 + 0.933 0.949 0.972 1.003 1.017 1.041 1.085 1.100 + 1.106 1.132 1.153 1.169 1.231 1.240 1.288 1.300 + 1.321 1.334 1.342 1.367 1.384 1.407 1.454 1.525 + 1.547 1.567 1.595 1.625 1.690 1.723 1.808 1.846 + 2.206 2.236 2.289 2.376 2.397 2.489 2.495 2.539 + 2.589 2.633 2.677 2.684 2.803 2.809 2.839 2.867 + 2.884 2.943 2.949 2.972 3.002 3.014 3.049 3.055 + 3.091 3.109 3.154 3.192 3.232 3.252 3.301 3.312 + 3.326 3.340 3.370 3.391 3.426 3.436 3.473 3.485 + 3.504 3.541 3.563 3.580 3.629 3.644 3.653 3.691 + 3.730 3.753 3.801 3.860 3.870 3.876 3.893 3.924 + 3.945 3.967 3.983 4.017 4.058 4.075 4.092 4.121 + 4.147 4.170 4.201 4.261 4.282 4.304 4.331 4.353 + 4.422 4.444 4.458 4.605 4.705 4.721 4.795 4.825 + 4.828 4.899 4.937 4.943 4.953 5.034 5.051 5.075 + 5.142 5.226 5.274 5.300 5.338 5.362 5.386 5.434 + 5.516 5.568 5.665 5.737 5.741 5.784 5.833 5.867 + 6.043 6.068 6.131 6.722 11.572 12.719 13.553 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335693 0.000000 + 2 C -0.119249 0.000000 + 3 N -0.423564 0.000000 + 4 H 0.104838 0.000000 + 5 H 0.103865 0.000000 + 6 H 0.099857 0.000000 + 7 H 0.116223 0.000000 + 8 H 0.112934 0.000000 + 9 H 0.170836 0.000000 + 10 H 0.169953 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0898 Y -0.5329 Z 0.4187 + Tot 1.2833 + Quadrupole Moments (Debye-Ang) + XX -24.4587 XY 2.0826 YY -20.1452 + XZ -0.2568 YZ 0.1315 ZZ -19.0634 + Octopole Moments (Debye-Ang^2) + XXX 3.8831 XXY -3.2525 XYY -1.0806 + YYY 0.0085 XXZ -0.8755 XYZ 0.7256 + YYZ 0.5527 XZZ -2.2906 YZZ 0.3236 + ZZZ 3.2283 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.7441 XXXY 25.2189 XXYY -35.9842 + XYYY 18.3379 YYYY -50.4624 XXXZ 18.7913 + XXYZ -2.6738 XYYZ 4.1185 YYYZ -1.0273 + XXZZ -37.5443 XYZZ 5.9327 YYZZ -18.2663 + XZZZ 16.3710 YZZZ 0.7873 ZZZZ -66.0733 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0039648 -0.0015113 0.0001353 0.0029746 0.0003180 0.0010640 + 2 -0.0031430 -0.0057136 0.0022343 0.0026315 0.0016708 -0.0000417 + 3 0.0087933 -0.0029733 0.0006550 -0.0045660 -0.0011169 -0.0016303 + 7 8 9 10 + 1 -0.0004906 0.0013847 -0.0002870 0.0003771 + 2 0.0016076 0.0006439 0.0001083 0.0000020 + 3 0.0004717 0.0003556 0.0002942 -0.0002832 + Max gradient component = 8.793E-03 + RMS gradient = 2.599E-03 + Gradient time: CPU 5.93 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1965895641 -0.3953982525 -0.1530436503 + 2 C -0.1713765434 0.2369965629 -0.4708263966 + 3 N -1.1512056774 0.2447607665 0.6144394243 + 4 H 1.3522480512 -1.3412556657 -0.6721911917 + 5 H 1.3197475238 -0.5366400988 0.9177702286 + 6 H 2.0117449527 0.2481503316 -0.4929208071 + 7 H -0.6329339854 -0.2383986294 -1.3342844148 + 8 H -0.0158217634 1.2796280955 -0.7539270617 + 9 H -1.3288413932 -0.6989996443 0.9373484559 + 10 H -0.7761538758 0.7495540671 1.4079931539 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147545413 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909569 0.013107 0.045028 0.071915 0.074771 0.081293 + 0.083217 0.115327 0.150065 0.159950 0.160000 0.161232 + 0.195704 0.237930 0.289387 0.347734 0.347989 0.348308 + 0.348708 0.362738 0.386422 0.454525 0.458585 1.123519 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000358 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00033105 + Step Taken. Stepsize is 0.139310 + + Maximum Tolerance Cnvgd? + Gradient 0.003142 0.000300 NO + Displacement 0.097334 0.001200 NO + Energy change -0.000796 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124752 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1981755504 -0.3907777630 -0.1592368900 + 2 C -0.1705423203 0.2432722575 -0.4731269429 + 3 N -1.1452564516 0.2461913459 0.6165324363 + 4 H 1.3477954171 -1.3344878205 -0.6833043032 + 5 H 1.2990638395 -0.5662652629 0.9104232434 + 6 H 2.0211215103 0.2585647610 -0.4618509142 + 7 H -0.6363323520 -0.2514202124 -1.3247022785 + 8 H -0.0260053774 1.2810720965 -0.7757125001 + 9 H -1.3073018548 -0.6985829127 0.9445570637 + 10 H -0.7767211080 0.7608310435 1.4067788262 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6660116123 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540758 + N ( 3) 2.549357 1.461996 + H ( 4) 1.089780 2.199739 3.225435 + H ( 5) 1.088645 2.174696 2.592520 1.769889 + H ( 6) 1.091082 2.191746 3.344998 1.743624 1.756374 + H ( 7) 2.177877 1.089432 2.067611 2.349721 2.973327 2.840186 + H ( 8) 2.161884 1.090632 2.064473 2.955845 2.830462 2.309710 + H ( 9) 2.755090 2.046739 1.013142 3.178655 2.609945 3.737983 + H ( 10) 2.771069 2.041902 1.012503 3.643128 2.513252 3.401760 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738511 + H ( 9) 2.408255 2.918918 + H ( 10) 2.916393 2.365902 1.620202 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.99E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0656777147 3.46E-02 + 2 -134.9312591446 1.34E-02 + 3 -135.0963763328 3.97E-03 + 4 -135.1182408111 2.86E-03 + 5 -135.1474403541 2.86E-04 + 6 -135.1477382169 5.83E-05 + 7 -135.1477529635 8.55E-06 + 8 -135.1477533117 3.09E-06 + 9 -135.1477533485 8.83E-07 + 10 -135.1477533525 1.11E-07 + 11 -135.1477533525 2.68E-08 + 12 -135.1477533523 5.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 25.36 s + SCF energy in the final basis set = -135.1477533523 + Total energy in the final basis set = -135.1477533523 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.567 -0.504 + -0.480 -0.473 -0.421 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.138 0.152 0.196 0.229 + 0.256 0.304 0.318 0.340 0.367 0.383 0.414 0.451 + 0.465 0.476 0.508 0.509 0.521 0.529 0.533 0.587 + 0.599 0.604 0.612 0.647 0.784 0.804 0.866 0.880 + 0.938 0.953 0.971 1.001 1.017 1.046 1.083 1.100 + 1.106 1.132 1.154 1.163 1.230 1.240 1.290 1.305 + 1.323 1.335 1.341 1.367 1.383 1.406 1.451 1.522 + 1.550 1.563 1.595 1.626 1.690 1.721 1.813 1.845 + 2.206 2.237 2.288 2.377 2.397 2.495 2.500 2.535 + 2.591 2.633 2.676 2.680 2.803 2.812 2.838 2.870 + 2.885 2.942 2.954 2.973 3.003 3.012 3.050 3.056 + 3.092 3.108 3.151 3.196 3.231 3.252 3.303 3.314 + 3.323 3.341 3.366 3.397 3.427 3.434 3.476 3.485 + 3.504 3.541 3.556 3.582 3.632 3.640 3.651 3.690 + 3.736 3.751 3.800 3.861 3.869 3.876 3.895 3.932 + 3.945 3.964 3.979 4.015 4.060 4.077 4.093 4.119 + 4.153 4.170 4.203 4.261 4.282 4.306 4.335 4.350 + 4.422 4.445 4.457 4.608 4.704 4.716 4.802 4.820 + 4.828 4.897 4.929 4.947 4.964 5.029 5.048 5.079 + 5.141 5.230 5.274 5.307 5.337 5.362 5.382 5.429 + 5.516 5.571 5.665 5.737 5.740 5.791 5.827 5.867 + 6.043 6.068 6.130 6.721 11.546 12.728 13.578 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.696 -0.567 -0.504 + -0.480 -0.473 -0.421 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.138 0.152 0.196 0.229 + 0.256 0.304 0.318 0.340 0.367 0.383 0.414 0.451 + 0.465 0.476 0.508 0.509 0.521 0.529 0.533 0.587 + 0.599 0.604 0.612 0.647 0.784 0.804 0.866 0.880 + 0.938 0.953 0.971 1.001 1.017 1.046 1.083 1.100 + 1.106 1.132 1.154 1.163 1.230 1.240 1.290 1.305 + 1.323 1.335 1.341 1.367 1.383 1.406 1.451 1.522 + 1.550 1.563 1.595 1.626 1.690 1.721 1.813 1.845 + 2.206 2.237 2.288 2.377 2.397 2.495 2.500 2.535 + 2.591 2.633 2.676 2.680 2.803 2.812 2.838 2.870 + 2.885 2.942 2.954 2.973 3.003 3.012 3.050 3.056 + 3.092 3.108 3.151 3.196 3.231 3.252 3.303 3.314 + 3.323 3.341 3.366 3.397 3.427 3.434 3.476 3.485 + 3.504 3.541 3.556 3.582 3.632 3.640 3.651 3.690 + 3.736 3.751 3.800 3.861 3.869 3.876 3.895 3.932 + 3.945 3.964 3.979 4.015 4.060 4.077 4.093 4.119 + 4.153 4.170 4.203 4.261 4.282 4.306 4.335 4.350 + 4.422 4.445 4.457 4.608 4.704 4.716 4.802 4.820 + 4.828 4.897 4.929 4.947 4.964 5.029 5.048 5.079 + 5.141 5.230 5.274 5.307 5.337 5.362 5.382 5.429 + 5.516 5.571 5.665 5.737 5.740 5.791 5.827 5.867 + 6.043 6.068 6.130 6.721 11.546 12.728 13.578 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336574 0.000000 + 2 C -0.117911 0.000000 + 3 N -0.423347 0.000000 + 4 H 0.105143 0.000000 + 5 H 0.102518 0.000000 + 6 H 0.101378 0.000000 + 7 H 0.114843 0.000000 + 8 H 0.113501 0.000000 + 9 H 0.170686 0.000000 + 10 H 0.169764 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0932 Y -0.5206 Z 0.4235 + Tot 1.2828 + Quadrupole Moments (Debye-Ang) + XX -24.5076 XY 2.0510 YY -20.0559 + XZ -0.2446 YZ 0.1064 ZZ -19.1109 + Octopole Moments (Debye-Ang^2) + XXX 3.8995 XXY -3.1428 XYY -1.1196 + YYY -0.1228 XXZ -0.8572 XYZ 0.6792 + YYZ 0.6019 XZZ -2.3912 YZZ 0.2873 + ZZZ 3.3407 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.0474 XXXY 25.1871 XXYY -35.8450 + XYYY 18.2215 YYYY -50.4605 XXXZ 18.9553 + XXYZ -2.6266 XYYZ 4.1479 YYYZ -1.0325 + XXZZ -37.6897 XYZZ 5.9021 YYZZ -18.1855 + XZZZ 16.3102 YZZZ 0.7730 ZZZZ -66.4388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0022198 -0.0005928 0.0000811 0.0017305 -0.0000227 0.0006962 + 2 -0.0017300 -0.0025700 0.0010648 0.0015071 0.0006555 0.0000881 + 3 0.0042801 -0.0013330 0.0003846 -0.0025470 -0.0005724 -0.0004657 + 7 8 9 10 + 1 -0.0006941 0.0010254 -0.0001244 0.0001205 + 2 0.0007385 0.0002788 -0.0000104 -0.0000223 + 3 0.0004666 -0.0003335 0.0003150 -0.0001948 + Max gradient component = 4.280E-03 + RMS gradient = 1.318E-03 + Gradient time: CPU 5.90 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1981755504 -0.3907777630 -0.1592368900 + 2 C -0.1705423203 0.2432722575 -0.4731269429 + 3 N -1.1452564516 0.2461913459 0.6165324363 + 4 H 1.3477954171 -1.3344878205 -0.6833043032 + 5 H 1.2990638395 -0.5662652629 0.9104232434 + 6 H 2.0211215103 0.2585647610 -0.4618509142 + 7 H -0.6363323520 -0.2514202124 -1.3247022785 + 8 H -0.0260053774 1.2810720965 -0.7757125001 + 9 H -1.3073018548 -0.6985829127 0.9445570637 + 10 H -0.7767211080 0.7608310435 1.4067788262 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147753352 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874504 0.011841 0.045030 0.071911 0.074380 0.081245 + 0.082923 0.115306 0.143898 0.159473 0.159977 0.160000 + 0.160302 0.186125 0.231244 0.289199 0.347754 0.347910 + 0.348301 0.348709 0.356079 0.376205 0.454525 0.457876 + 1.167372 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000324 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006359 + Step Taken. Stepsize is 0.046012 + + Maximum Tolerance Cnvgd? + Gradient 0.002880 0.000300 NO + Displacement 0.028412 0.001200 NO + Energy change -0.000208 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046714 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1991194200 -0.3889920965 -0.1609882223 + 2 C -0.1700800532 0.2451711206 -0.4737151069 + 3 N -1.1430283843 0.2476486222 0.6171363649 + 4 H 1.3431937637 -1.3320121655 -0.6874329710 + 5 H 1.2939853979 -0.5783964850 0.9078658594 + 6 H 2.0235120754 0.2619807414 -0.4516128361 + 7 H -0.6319533264 -0.2579320826 -1.3231761448 + 8 H -0.0342348004 1.2821433522 -0.7804151875 + 9 H -1.2997720504 -0.6973370535 0.9466838326 + 10 H -0.7767451892 0.7661235796 1.4060121522 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6783758397 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540996 + N ( 3) 2.548813 1.461708 + H ( 4) 1.089582 2.196174 3.221573 + H ( 5) 1.089643 2.174975 2.589577 1.765032 + H ( 6) 1.089886 2.193768 3.342067 1.749073 1.756879 + H ( 7) 2.172714 1.089965 2.069208 2.336455 2.964707 2.842785 + H ( 8) 2.167382 1.089876 2.062220 2.956309 2.841843 2.320165 + H ( 9) 2.750722 2.045008 1.013000 3.171501 2.596773 3.730917 + H ( 10) 2.773774 2.042745 1.012573 3.644013 2.518692 3.397995 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738876 + H ( 9) 2.406517 2.915956 + H ( 10) 2.918582 2.366023 1.620573 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17811 function pairs ( 22312 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0662022359 3.46E-02 + 2 -134.9313970369 1.34E-02 + 3 -135.0964536652 3.97E-03 + 4 -135.1182937324 2.86E-03 + 5 -135.1474738453 2.86E-04 + 6 -135.1477721357 5.82E-05 + 7 -135.1477868379 8.54E-06 + 8 -135.1477871853 3.10E-06 + 9 -135.1477872222 8.82E-07 + 10 -135.1477872262 1.11E-07 + 11 -135.1477872262 2.67E-08 + 12 -135.1477872260 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.27 s + SCF energy in the final basis set = -135.1477872260 + Total energy in the final basis set = -135.1477872260 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.290 1.308 + 1.324 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.720 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.633 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.050 3.056 + 3.093 3.107 3.150 3.198 3.230 3.251 3.303 3.313 + 3.323 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.639 3.651 3.688 + 3.739 3.750 3.800 3.861 3.870 3.876 3.896 3.936 + 3.945 3.963 3.979 4.015 4.061 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.741 5.793 5.825 5.867 + 6.043 6.068 6.131 6.721 11.542 12.732 13.588 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.290 1.308 + 1.324 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.720 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.633 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.050 3.056 + 3.093 3.107 3.150 3.198 3.230 3.251 3.303 3.313 + 3.323 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.639 3.651 3.688 + 3.739 3.750 3.800 3.861 3.870 3.876 3.896 3.936 + 3.945 3.963 3.979 4.015 4.061 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.741 5.793 5.825 5.867 + 6.043 6.068 6.131 6.721 11.542 12.732 13.588 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336686 0.000000 + 2 C -0.117538 0.000000 + 3 N -0.423238 0.000000 + 4 H 0.105028 0.000000 + 5 H 0.101926 0.000000 + 6 H 0.102192 0.000000 + 7 H 0.114142 0.000000 + 8 H 0.113846 0.000000 + 9 H 0.170369 0.000000 + 10 H 0.169959 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0941 Y -0.5161 Z 0.4256 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.5334 XY 2.0361 YY -20.0191 + XZ -0.2387 YZ 0.1056 ZZ -19.1261 + Octopole Moments (Debye-Ang^2) + XXX 3.8921 XXY -3.0949 XYY -1.1443 + YYY -0.1693 XXZ -0.8368 XYZ 0.6576 + YYZ 0.6215 XZZ -2.4238 YZZ 0.2686 + ZZZ 3.3655 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7829 XXXY 25.2324 XXYY -35.8102 + XYYY 18.2052 YYYY -50.4710 XXXZ 19.0069 + XXYZ -2.6291 XYYZ 4.1709 YYYZ -1.0498 + XXZZ -37.7432 XYZZ 5.8920 YYZZ -18.1574 + XZZZ 16.2753 YZZZ 0.7640 ZZZZ -66.5415 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011812 -0.0003777 0.0003409 0.0010028 -0.0000421 0.0001800 + 2 -0.0010133 -0.0016694 0.0012479 0.0010893 0.0000559 0.0000129 + 3 0.0024298 -0.0010249 0.0004494 -0.0017954 -0.0001296 0.0000166 + 7 8 9 10 + 1 -0.0002308 0.0002523 0.0000448 0.0000110 + 2 0.0001801 0.0000426 0.0000133 0.0000409 + 3 0.0001225 -0.0000958 0.0000838 -0.0000564 + Max gradient component = 2.430E-03 + RMS gradient = 8.133E-04 + Gradient time: CPU 5.91 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1991194200 -0.3889920965 -0.1609882223 + 2 C -0.1700800532 0.2451711206 -0.4737151069 + 3 N -1.1430283843 0.2476486222 0.6171363649 + 4 H 1.3431937637 -1.3320121655 -0.6874329710 + 5 H 1.2939853979 -0.5783964850 0.9078658594 + 6 H 2.0235120754 0.2619807414 -0.4516128361 + 7 H -0.6319533264 -0.2579320826 -1.3231761448 + 8 H -0.0342348004 1.2821433522 -0.7804151875 + 9 H -1.2997720504 -0.6973370535 0.9466838326 + 10 H -0.7767451892 0.7661235796 1.4060121522 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147787226 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013173 0.044295 0.071739 0.073059 0.081049 0.081980 + 0.114998 0.131306 0.157368 0.159981 0.160095 0.160283 + 0.180671 0.229931 0.289252 0.347114 0.347820 0.348311 + 0.348707 0.352716 0.373392 0.454516 0.457523 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000329 + Step Taken. Stepsize is 0.006474 + + Maximum Tolerance Cnvgd? + Gradient 0.000317 0.000300 NO + Displacement 0.003325 0.001200 NO + Energy change -0.000034 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006337 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992803354 -0.3887262907 -0.1607946822 + 2 C -0.1700821394 0.2450053201 -0.4737900784 + 3 N -1.1427450763 0.2480188386 0.6171865479 + 4 H 1.3419893472 -1.3318971276 -0.6872466186 + 5 H 1.2946772199 -0.5787753897 0.9080957005 + 6 H 2.0232026575 0.2621543142 -0.4520003758 + 7 H -0.6301233888 -0.2587137696 -1.3239652470 + 8 H -0.0356088627 1.2822650552 -0.7797479561 + 9 H -1.3005528083 -0.6968959180 0.9463722394 + 10 H -0.7760404315 0.7659625003 1.4062482109 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6807615785 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541018 + N ( 3) 2.548682 1.461613 + H ( 4) 1.089536 2.195118 3.220495 + H ( 5) 1.089838 2.175717 2.590221 1.764808 + H ( 6) 1.089630 2.193460 3.341644 1.749398 1.757206 + H ( 7) 2.171770 1.090032 2.070659 2.333744 2.964691 2.841085 + H ( 8) 2.168010 1.089771 2.060787 2.956379 2.842877 2.320937 + H ( 9) 2.751355 2.044995 1.012981 3.170957 2.598199 3.731297 + H ( 10) 2.773233 2.042823 1.012599 3.642772 2.518799 3.397451 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739033 + H ( 9) 2.407470 2.914902 + H ( 10) 2.919815 2.365034 1.620665 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0663690258 3.46E-02 + 2 -134.9314257830 1.34E-02 + 3 -135.0964615289 3.97E-03 + 4 -135.1182954982 2.86E-03 + 5 -135.1474758987 2.86E-04 + 6 -135.1477741654 5.82E-05 + 7 -135.1477888599 8.53E-06 + 8 -135.1477892072 3.10E-06 + 9 -135.1477892441 8.82E-07 + 10 -135.1477892481 1.11E-07 + 11 -135.1477892481 2.66E-08 + 12 -135.1477892479 5.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 27.49 s + SCF energy in the final basis set = -135.1477892479 + Total energy in the final basis set = -135.1477892479 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.051 3.056 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.640 3.651 3.688 + 3.739 3.749 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.962 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.732 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.287 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.886 2.941 2.955 2.974 3.004 3.012 3.051 3.056 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.485 + 3.504 3.541 3.556 3.583 3.633 3.640 3.651 3.688 + 3.739 3.749 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.962 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.336 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.732 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336599 0.000000 + 2 C -0.117540 0.000000 + 3 N -0.423271 0.000000 + 4 H 0.104917 0.000000 + 5 H 0.101872 0.000000 + 6 H 0.102313 0.000000 + 7 H 0.114085 0.000000 + 8 H 0.113869 0.000000 + 9 H 0.170309 0.000000 + 10 H 0.170045 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0928 Y -0.5172 Z 0.4253 + Tot 1.2817 + Quadrupole Moments (Debye-Ang) + XX -24.5339 XY 2.0385 YY -20.0200 + XZ -0.2379 YZ 0.1069 ZZ -19.1244 + Octopole Moments (Debye-Ang^2) + XXX 3.8738 XXY -3.0965 XYY -1.1467 + YYY -0.1753 XXZ -0.8320 XYZ 0.6570 + YYZ 0.6202 XZZ -2.4237 YZZ 0.2650 + ZZZ 3.3623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7452 XXXY 25.2529 XXYY -35.8135 + XYYY 18.2099 YYYY -50.4681 XXXZ 18.9968 + XXYZ -2.6422 XYYZ 4.1771 YYYZ -1.0559 + XXZZ -37.7441 XYZZ 5.8931 YYZZ -18.1613 + XZZZ 16.2683 YZZZ 0.7654 ZZZZ -66.5386 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009998 -0.0004794 0.0005070 0.0008753 -0.0000045 0.0000264 + 2 -0.0008862 -0.0017823 0.0014469 0.0010920 -0.0000433 -0.0000238 + 3 0.0023314 -0.0011695 0.0005043 -0.0017708 -0.0000146 0.0000448 + 7 8 9 10 + 1 -0.0000410 0.0000777 0.0000426 -0.0000042 + 2 0.0001018 0.0000218 0.0000204 0.0000527 + 3 -0.0000178 0.0000476 0.0000435 0.0000012 + Max gradient component = 2.331E-03 + RMS gradient = 8.109E-04 + Gradient time: CPU 5.92 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992803354 -0.3887262907 -0.1607946822 + 2 C -0.1700821394 0.2450053201 -0.4737900784 + 3 N -1.1427450763 0.2480188386 0.6171865479 + 4 H 1.3419893472 -1.3318971276 -0.6872466186 + 5 H 1.2946772199 -0.5787753897 0.9080957005 + 6 H 2.0232026575 0.2621543142 -0.4520003758 + 7 H -0.6301233888 -0.2587137696 -1.3239652470 + 8 H -0.0356088627 1.2822650552 -0.7797479561 + 9 H -1.3005528083 -0.6968959180 0.9463722394 + 10 H -0.7760404315 0.7659625003 1.4062482109 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147789248 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012858 0.030929 0.071440 0.072789 0.080492 0.081487 + 0.115205 0.143631 0.158690 0.159983 0.160276 0.161004 + 0.184583 0.230867 0.290161 0.346816 0.347905 0.348306 + 0.348723 0.359023 0.370786 0.454479 0.457997 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004882 + + Maximum Tolerance Cnvgd? + Gradient 0.000072 0.000300 YES + Displacement 0.002834 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6819635413 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541084 + N ( 3) 2.548631 1.461510 + H ( 4) 1.089535 2.194854 3.220157 + H ( 5) 1.089867 2.175963 2.590424 1.764807 + H ( 6) 1.089562 2.193433 3.341637 1.749300 1.757436 + H ( 7) 2.171715 1.090024 2.071044 2.333270 2.964943 2.840548 + H ( 8) 2.168057 1.089773 2.060279 2.956380 2.842885 2.320996 + H ( 9) 2.752136 2.044927 1.012966 3.171148 2.599752 3.732141 + H ( 10) 2.772409 2.042749 1.012592 3.641640 2.517781 3.397114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739110 + H ( 9) 2.407288 2.914532 + H ( 10) 2.920128 2.364998 1.620713 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0664673628 3.46E-02 + 2 -134.9314362610 1.34E-02 + 3 -135.0964644588 3.97E-03 + 4 -135.1182967659 2.86E-03 + 5 -135.1474765063 2.86E-04 + 6 -135.1477746682 5.81E-05 + 7 -135.1477893597 8.53E-06 + 8 -135.1477897068 3.10E-06 + 9 -135.1477897437 8.82E-07 + 10 -135.1477897477 1.11E-07 + 11 -135.1477897477 2.65E-08 + 12 -135.1477897475 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 28.09 s + SCF energy in the final basis set = -135.1477897475 + Total energy in the final basis set = -135.1477897475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336564 0.000000 + 2 C -0.117567 0.000000 + 3 N -0.423273 0.000000 + 4 H 0.104858 0.000000 + 5 H 0.101865 0.000000 + 6 H 0.102348 0.000000 + 7 H 0.114102 0.000000 + 8 H 0.113854 0.000000 + 9 H 0.170313 0.000000 + 10 H 0.170063 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0917 Y -0.5191 Z 0.4247 + Tot 1.2812 + Quadrupole Moments (Debye-Ang) + XX -24.5305 XY 2.0429 YY -20.0239 + XZ -0.2367 YZ 0.1069 ZZ -19.1237 + Octopole Moments (Debye-Ang^2) + XXX 3.8581 XXY -3.1052 XYY -1.1453 + YYY -0.1834 XXZ -0.8333 XYZ 0.6591 + YYZ 0.6163 XZZ -2.4214 YZZ 0.2632 + ZZZ 3.3597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7253 XXXY 25.2652 XXYY -35.8186 + XYYY 18.2132 YYYY -50.4645 XXXZ 18.9848 + XXYZ -2.6513 XYYZ 4.1812 YYYZ -1.0604 + XXZZ -37.7453 XYZZ 5.8954 YYZZ -18.1664 + XZZZ 16.2662 YZZZ 0.7666 ZZZZ -66.5314 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009182 -0.0005866 0.0005900 0.0008505 -0.0000041 -0.0000102 + 2 -0.0008232 -0.0018873 0.0015237 0.0011031 -0.0000720 -0.0000475 + 3 0.0023781 -0.0012166 0.0005157 -0.0017849 0.0000077 0.0000304 + 7 8 9 10 + 1 0.0000076 0.0000405 0.0000326 -0.0000021 + 2 0.0000950 0.0000302 0.0000291 0.0000489 + 3 -0.0000502 0.0000981 0.0000170 0.0000048 + Max gradient component = 2.378E-03 + RMS gradient = 8.299E-04 + Gradient time: CPU 5.97 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147789747 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010065 0.014652 0.071951 0.076396 0.081357 0.083812 + 0.115321 0.149952 0.159871 0.160256 0.160478 0.166397 + 0.195163 0.233319 0.289711 0.347617 0.347962 0.348311 + 0.348767 0.359305 0.386944 0.454857 0.459029 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.008488 + + Maximum Tolerance Cnvgd? + Gradient 0.000081 0.000300 YES + Displacement 0.004703 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541084 + N ( 3) 2.548631 1.461510 + H ( 4) 1.089535 2.194854 3.220157 + H ( 5) 1.089867 2.175963 2.590424 1.764807 + H ( 6) 1.089562 2.193433 3.341637 1.749300 1.757436 + H ( 7) 2.171715 1.090024 2.071044 2.333270 2.964943 2.840548 + H ( 8) 2.168057 1.089773 2.060279 2.956380 2.842885 2.320996 + H ( 9) 2.752136 2.044927 1.012966 3.171148 2.599752 3.732141 + H ( 10) 2.772409 2.042749 1.012592 3.641640 2.517781 3.397114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739110 + H ( 9) 2.407288 2.914532 + H ( 10) 2.920128 2.364998 1.620713 + + Final energy is -135.147789747463 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089773 +H 1 1.090024 2 105.847003 +N 1 1.461510 2 106.808346 3 114.497632 0 +H 4 1.012592 1 109.982399 2 62.836808 0 +H 4 1.012966 1 110.142539 2 179.657305 0 +C 1 1.541084 2 109.802740 3 -118.781251 0 +H 7 1.089535 1 111.951745 2 128.730006 0 +H 7 1.089562 1 111.835422 2 8.927855 0 +H 7 1.089867 1 110.420981 2 -110.714976 0 +$end + +PES scan, value: 110.0000 energy: -135.1477897475 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541084 + N ( 3) 2.548631 1.461510 + H ( 4) 1.089535 2.194854 3.220157 + H ( 5) 1.089867 2.175963 2.590424 1.764807 + H ( 6) 1.089562 2.193433 3.341637 1.749300 1.757436 + H ( 7) 2.171715 1.090024 2.071044 2.333270 2.964943 2.840548 + H ( 8) 2.168057 1.089773 2.060279 2.956380 2.842885 2.320996 + H ( 9) 2.752136 2.044927 1.012966 3.171148 2.599752 3.732141 + H ( 10) 2.772409 2.042749 1.012592 3.641640 2.517781 3.397114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739110 + H ( 9) 2.407288 2.914532 + H ( 10) 2.920128 2.364998 1.620713 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000059 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0664673687 3.46E-02 + 2 -134.9314362669 1.34E-02 + 3 -135.0964644647 3.97E-03 + 4 -135.1182967718 2.86E-03 + 5 -135.1474765122 2.86E-04 + 6 -135.1477746741 5.81E-05 + 7 -135.1477893656 8.53E-06 + 8 -135.1477897127 3.10E-06 + 9 -135.1477897496 8.82E-07 + 10 -135.1477897536 1.11E-07 + 11 -135.1477897536 2.65E-08 + 12 -135.1477897534 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.37 s + SCF energy in the final basis set = -135.1477897534 + Total energy in the final basis set = -135.1477897534 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.152 0.196 0.230 + 0.256 0.304 0.319 0.340 0.367 0.383 0.414 0.451 + 0.465 0.475 0.508 0.509 0.521 0.529 0.533 0.587 + 0.598 0.604 0.612 0.647 0.784 0.805 0.864 0.881 + 0.940 0.954 0.970 1.000 1.017 1.048 1.083 1.100 + 1.106 1.133 1.154 1.160 1.230 1.240 1.291 1.308 + 1.323 1.336 1.341 1.367 1.383 1.405 1.450 1.520 + 1.551 1.561 1.595 1.627 1.690 1.721 1.814 1.845 + 2.206 2.238 2.288 2.378 2.397 2.496 2.504 2.533 + 2.592 2.632 2.676 2.680 2.803 2.814 2.838 2.871 + 2.887 2.941 2.955 2.974 3.004 3.012 3.051 3.055 + 3.093 3.107 3.150 3.197 3.230 3.251 3.303 3.313 + 3.324 3.342 3.365 3.398 3.427 3.434 3.478 3.484 + 3.504 3.542 3.557 3.583 3.633 3.640 3.651 3.688 + 3.739 3.750 3.800 3.861 3.871 3.876 3.896 3.936 + 3.944 3.963 3.979 4.015 4.060 4.079 4.091 4.119 + 4.154 4.172 4.203 4.262 4.282 4.307 4.337 4.349 + 4.422 4.446 4.457 4.610 4.705 4.715 4.804 4.819 + 4.828 4.896 4.928 4.949 4.969 5.028 5.050 5.080 + 5.142 5.232 5.272 5.308 5.338 5.363 5.381 5.427 + 5.516 5.572 5.666 5.736 5.742 5.793 5.825 5.867 + 6.043 6.069 6.131 6.720 11.543 12.733 13.589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336564 0.000000 + 2 C -0.117567 0.000000 + 3 N -0.423273 0.000000 + 4 H 0.104858 0.000000 + 5 H 0.101865 0.000000 + 6 H 0.102348 0.000000 + 7 H 0.114102 0.000000 + 8 H 0.113854 0.000000 + 9 H 0.170313 0.000000 + 10 H 0.170063 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0917 Y -0.5191 Z 0.4247 + Tot 1.2812 + Quadrupole Moments (Debye-Ang) + XX -24.5305 XY 2.0429 YY -20.0239 + XZ -0.2367 YZ 0.1069 ZZ -19.1237 + Octopole Moments (Debye-Ang^2) + XXX 3.8581 XXY -3.1052 XYY -1.1453 + YYY -0.1834 XXZ -0.8333 XYZ 0.6591 + YYZ 0.6163 XZZ -2.4214 YZZ 0.2632 + ZZZ 3.3597 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7253 XXXY 25.2652 XXYY -35.8186 + XYYY 18.2132 YYYY -50.4645 XXXZ 18.9848 + XXYZ -2.6513 XYYZ 4.1812 YYYZ -1.0604 + XXZZ -37.7453 XYZZ 5.8954 YYZZ -18.1664 + XZZZ 16.2662 YZZZ 0.7666 ZZZZ -66.5314 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009182 -0.0005866 0.0005900 0.0008505 -0.0000041 -0.0000102 + 2 -0.0008232 -0.0018873 0.0015237 0.0011031 -0.0000720 -0.0000475 + 3 0.0023781 -0.0012166 0.0005157 -0.0017849 0.0000077 0.0000304 + 7 8 9 10 + 1 0.0000076 0.0000405 0.0000326 -0.0000021 + 2 0.0000950 0.0000302 0.0000291 0.0000489 + 3 -0.0000502 0.0000981 0.0000170 0.0000048 + Max gradient component = 2.378E-03 + RMS gradient = 8.299E-04 + Gradient time: CPU 5.98 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993927957 -0.3885210211 -0.1606075789 + 2 C -0.1701560606 0.2448738758 -0.4737977052 + 3 N -1.1426059967 0.2482902008 0.6172303101 + 4 H 1.3417346142 -1.3318962864 -0.6867909099 + 5 H 1.2950826329 -0.5782845309 0.9083378553 + 6 H 2.0231063713 0.2621411020 -0.4526345111 + 7 H -0.6297511778 -0.2589632651 -1.3241346264 + 8 H -0.0359164062 1.2822300839 -0.7795366184 + 9 H -1.3017052157 -0.6966570983 0.9456533549 + 10 H -0.7751847039 0.7651844722 1.4066381702 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147789753 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 110.000 120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053792 0.071824 0.075076 0.080992 + 0.082736 0.115440 0.136620 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220085 0.284231 0.348099 0.348280 + 0.348389 0.348633 0.348664 0.367759 0.454795 0.455412 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01644069 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01363950 + Step Taken. Stepsize is 0.171938 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171927 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.291848 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1900406120 -0.4099036823 -0.1444080000 + 2 C -0.1811905834 0.2091874650 -0.4782527075 + 3 N -1.1431219660 0.2705873421 0.6203647854 + 4 H 1.3967112960 -1.2897594981 -0.7528979781 + 5 H 1.2993747700 -0.6230749873 0.9187645002 + 6 H 1.9864001981 0.2791768063 -0.4240347500 + 7 H -0.6155235289 -0.2798803263 -1.3501869618 + 8 H -0.0484846786 1.2543166627 -0.7571026410 + 9 H -1.3265242164 -0.6600367913 0.9759115271 + 10 H -0.7536850495 0.7977845420 1.3921999661 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6691179321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541104 + N ( 3) 2.547860 1.461521 + H ( 4) 1.089550 2.193638 3.281964 + H ( 5) 1.089831 2.199180 2.617912 1.802331 + H ( 6) 1.089592 2.169398 3.299205 1.708053 1.757604 + H ( 7) 2.175057 1.090001 2.112924 2.329313 2.988772 2.817856 + H ( 8) 2.163092 1.089800 2.015780 2.925907 2.854795 2.280918 + H ( 9) 2.766005 2.044978 1.012971 3.286540 2.626781 3.717182 + H ( 10) 2.756401 2.042741 1.012585 3.685579 2.541267 3.328022 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739840 + H ( 9) 2.461864 2.881228 + H ( 10) 2.949769 2.307646 1.620705 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17805 function pairs ( 22306 Cartesian) + Smallest overlap matrix eigenvalue = 6.82E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0681046653 3.47E-02 + 2 -134.9294022894 1.34E-02 + 3 -135.0943457962 3.97E-03 + 4 -135.1161825218 2.86E-03 + 5 -135.1454074325 2.84E-04 + 6 -135.1456998672 5.86E-05 + 7 -135.1457147487 8.54E-06 + 8 -135.1457150972 3.00E-06 + 9 -135.1457151316 8.94E-07 + 10 -135.1457151356 1.13E-07 + 11 -135.1457151357 2.66E-08 + 12 -135.1457151355 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 24.92 s + SCF energy in the final basis set = -135.1457151355 + Total energy in the final basis set = -135.1457151355 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.474 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.137 0.152 0.200 0.227 + 0.256 0.305 0.313 0.344 0.369 0.384 0.414 0.450 + 0.464 0.475 0.505 0.508 0.522 0.527 0.534 0.587 + 0.599 0.603 0.614 0.645 0.784 0.809 0.863 0.890 + 0.940 0.955 0.969 0.994 1.017 1.052 1.076 1.101 + 1.112 1.120 1.143 1.159 1.225 1.237 1.288 1.310 + 1.327 1.335 1.348 1.369 1.392 1.405 1.452 1.529 + 1.548 1.562 1.594 1.628 1.691 1.720 1.799 1.846 + 2.197 2.237 2.286 2.382 2.404 2.488 2.501 2.540 + 2.585 2.628 2.682 2.692 2.789 2.815 2.831 2.875 + 2.888 2.942 2.952 2.967 3.000 3.013 3.058 3.064 + 3.096 3.107 3.156 3.191 3.228 3.254 3.290 3.310 + 3.334 3.339 3.370 3.393 3.424 3.436 3.474 3.487 + 3.501 3.543 3.566 3.581 3.617 3.648 3.655 3.678 + 3.731 3.747 3.809 3.858 3.877 3.881 3.888 3.915 + 3.946 3.966 3.982 4.011 4.045 4.080 4.088 4.119 + 4.150 4.183 4.202 4.269 4.274 4.302 4.335 4.358 + 4.418 4.445 4.463 4.589 4.703 4.727 4.777 4.827 + 4.843 4.894 4.946 4.948 4.970 5.024 5.042 5.083 + 5.148 5.211 5.273 5.285 5.349 5.365 5.404 5.457 + 5.519 5.577 5.666 5.721 5.749 5.768 5.845 5.869 + 6.037 6.068 6.144 6.720 11.538 12.717 13.606 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.474 -0.426 -0.390 -0.303 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.137 0.152 0.200 0.227 + 0.256 0.305 0.313 0.344 0.369 0.384 0.414 0.450 + 0.464 0.475 0.505 0.508 0.522 0.527 0.534 0.587 + 0.599 0.603 0.614 0.645 0.784 0.809 0.863 0.890 + 0.940 0.955 0.969 0.994 1.017 1.052 1.076 1.101 + 1.112 1.120 1.143 1.159 1.225 1.237 1.288 1.310 + 1.327 1.335 1.348 1.369 1.392 1.405 1.452 1.529 + 1.548 1.562 1.594 1.628 1.691 1.720 1.799 1.846 + 2.197 2.237 2.286 2.382 2.404 2.488 2.501 2.540 + 2.585 2.628 2.682 2.692 2.789 2.815 2.831 2.875 + 2.888 2.942 2.952 2.967 3.000 3.013 3.058 3.064 + 3.096 3.107 3.156 3.191 3.228 3.254 3.290 3.310 + 3.334 3.339 3.370 3.393 3.424 3.436 3.474 3.487 + 3.501 3.543 3.566 3.581 3.617 3.648 3.655 3.678 + 3.731 3.747 3.809 3.858 3.877 3.881 3.888 3.915 + 3.946 3.966 3.982 4.011 4.045 4.080 4.088 4.119 + 4.150 4.183 4.202 4.269 4.274 4.302 4.335 4.358 + 4.418 4.445 4.463 4.589 4.703 4.727 4.777 4.827 + 4.843 4.894 4.946 4.948 4.970 5.024 5.042 5.083 + 5.148 5.211 5.273 5.285 5.349 5.365 5.404 5.457 + 5.519 5.577 5.666 5.721 5.749 5.768 5.845 5.869 + 6.037 6.068 6.144 6.720 11.538 12.717 13.606 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336533 0.000000 + 2 C -0.119857 0.000000 + 3 N -0.423062 0.000000 + 4 H 0.102021 0.000000 + 5 H 0.105923 0.000000 + 6 H 0.101492 0.000000 + 7 H 0.116202 0.000000 + 8 H 0.113442 0.000000 + 9 H 0.168246 0.000000 + 10 H 0.172126 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0986 Y -0.5107 Z 0.4137 + Tot 1.2802 + Quadrupole Moments (Debye-Ang) + XX -24.4996 XY 2.0493 YY -20.2244 + XZ -0.2682 YZ 0.1985 ZZ -18.9405 + Octopole Moments (Debye-Ang^2) + XXX 3.9030 XXY -3.2337 XYY -1.0126 + YYY 0.6009 XXZ -0.8769 XYZ 0.7877 + YYZ 0.6373 XZZ -2.1637 YZZ 0.2015 + ZZZ 2.9813 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.5090 XXXY 26.0915 XXYY -35.9938 + XYYY 19.3604 YYYY -51.2426 XXXZ 18.5788 + XXYZ -2.8564 XYYZ 4.1273 YYYZ -1.6246 + XXZZ -37.4031 XYZZ 6.0042 YYZZ -18.1726 + XZZZ 16.0219 YZZZ 0.2648 ZZZZ -66.6990 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0047749 -0.0037072 0.0043352 0.0029520 0.0016241 -0.0011896 + 2 -0.0052639 -0.0112616 0.0087497 0.0052783 0.0028827 -0.0023852 + 3 0.0112406 -0.0071257 0.0023042 -0.0061636 0.0019546 -0.0033915 + 7 8 9 10 + 1 0.0035839 -0.0027697 0.0004689 -0.0005228 + 2 0.0012901 0.0007477 0.0000380 -0.0000757 + 3 -0.0035789 0.0047316 -0.0008686 0.0008973 + Max gradient component = 1.126E-02 + RMS gradient = 4.607E-03 + Gradient time: CPU 5.96 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1900406120 -0.4099036823 -0.1444080000 + 2 C -0.1811905834 0.2091874650 -0.4782527075 + 3 N -1.1431219660 0.2705873421 0.6203647854 + 4 H 1.3967112960 -1.2897594981 -0.7528979781 + 5 H 1.2993747700 -0.6230749873 0.9187645002 + 6 H 1.9864001981 0.2791768063 -0.4240347500 + 7 H -0.6155235289 -0.2798803263 -1.3501869618 + 8 H -0.0484846786 1.2543166627 -0.7571026410 + 9 H -1.3265242164 -0.6600367913 0.9759115271 + 10 H -0.7536850495 0.7977845420 1.3921999661 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.145715135 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 119.851 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957503 0.045022 0.066131 0.071825 0.075830 0.081056 + 0.082899 0.115441 0.146687 0.159999 0.166088 0.220510 + 0.284409 0.348128 0.348357 0.348495 0.348663 0.350785 + 0.367981 0.454844 0.455479 1.047592 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005251 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079709 + Step Taken. Stepsize is 0.091852 + + Maximum Tolerance Cnvgd? + Gradient 0.008009 0.000300 NO + Displacement 0.067563 0.001200 NO + Energy change 0.002075 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1924077849 -0.4075901214 -0.1482406341 + 2 C -0.1812722680 0.2107262767 -0.4775305898 + 3 N -1.1447622367 0.2688247200 0.6208676235 + 4 H 1.4063101831 -1.2844587808 -0.7591168166 + 5 H 1.2905548626 -0.6354189934 0.9112756320 + 6 H 1.9922440180 0.2879155244 -0.4076397108 + 7 H -0.6315690964 -0.2829433606 -1.3375085734 + 8 H -0.0392171042 1.2511940755 -0.7723483337 + 9 H -1.3293107892 -0.6594501549 0.9827993344 + 10 H -0.7513885011 0.7995983474 1.3877998089 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6256316327 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541993 + N ( 3) 2.551750 1.462247 + H ( 4) 1.089873 2.198929 3.290139 + H ( 5) 1.088170 2.193404 2.613955 1.795790 + H ( 6) 1.091217 2.176009 3.301363 1.714414 1.756261 + H ( 7) 2.181006 1.089054 2.098345 2.343186 2.979233 2.841642 + H ( 8) 2.158234 1.090720 2.031829 2.918777 2.856955 2.277664 + H ( 9) 2.775203 2.051283 1.013285 3.302806 2.620952 3.723379 + H ( 10) 2.755915 2.037464 1.012249 3.688931 2.540843 3.318575 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738926 + H ( 9) 2.452026 2.897490 + H ( 10) 2.934887 2.318915 1.620754 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17797 function pairs ( 22297 Cartesian) + Smallest overlap matrix eigenvalue = 6.82E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0652875210 3.46E-02 + 2 -134.9297795335 1.34E-02 + 3 -135.0949485861 3.97E-03 + 4 -135.1168032318 2.86E-03 + 5 -135.1460002403 2.85E-04 + 6 -135.1462949133 5.85E-05 + 7 -135.1463097458 8.55E-06 + 8 -135.1463100947 3.02E-06 + 9 -135.1463101296 8.92E-07 + 10 -135.1463101336 1.13E-07 + 11 -135.1463101337 2.68E-08 + 12 -135.1463101335 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.96 s wall 25.07 s + SCF energy in the final basis set = -135.1463101335 + Total energy in the final basis set = -135.1463101335 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.505 + -0.477 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.138 0.152 0.200 0.228 + 0.257 0.307 0.312 0.345 0.369 0.384 0.413 0.450 + 0.464 0.474 0.505 0.509 0.522 0.526 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.813 0.859 0.889 + 0.942 0.956 0.969 0.993 1.017 1.053 1.076 1.100 + 1.112 1.121 1.146 1.155 1.227 1.236 1.289 1.310 + 1.329 1.335 1.347 1.368 1.391 1.404 1.450 1.530 + 1.545 1.562 1.595 1.627 1.691 1.720 1.802 1.846 + 2.200 2.236 2.285 2.380 2.402 2.489 2.503 2.540 + 2.585 2.630 2.680 2.688 2.789 2.816 2.830 2.877 + 2.888 2.941 2.955 2.967 2.998 3.012 3.059 3.062 + 3.094 3.106 3.156 3.192 3.229 3.255 3.295 3.310 + 3.329 3.338 3.368 3.395 3.424 3.435 3.476 3.491 + 3.500 3.541 3.560 3.583 3.619 3.646 3.652 3.678 + 3.731 3.748 3.809 3.861 3.875 3.880 3.888 3.918 + 3.945 3.964 3.979 4.011 4.046 4.079 4.093 4.114 + 4.156 4.182 4.201 4.271 4.274 4.304 4.336 4.358 + 4.422 4.444 4.462 4.588 4.705 4.723 4.781 4.824 + 4.842 4.893 4.942 4.950 4.969 5.022 5.039 5.080 + 5.145 5.214 5.274 5.291 5.348 5.363 5.400 5.452 + 5.518 5.578 5.665 5.726 5.747 5.772 5.841 5.868 + 6.038 6.067 6.140 6.719 11.524 12.713 13.611 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.983 -0.821 -0.695 -0.567 -0.505 + -0.477 -0.473 -0.425 -0.391 -0.304 + -- Virtual -- + 0.067 0.105 0.113 0.114 0.138 0.152 0.200 0.228 + 0.257 0.307 0.312 0.345 0.369 0.384 0.413 0.450 + 0.464 0.474 0.505 0.509 0.522 0.526 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.813 0.859 0.889 + 0.942 0.956 0.969 0.993 1.017 1.053 1.076 1.100 + 1.112 1.121 1.146 1.155 1.227 1.236 1.289 1.310 + 1.329 1.335 1.347 1.368 1.391 1.404 1.450 1.530 + 1.545 1.562 1.595 1.627 1.691 1.720 1.802 1.846 + 2.200 2.236 2.285 2.380 2.402 2.489 2.503 2.540 + 2.585 2.630 2.680 2.688 2.789 2.816 2.830 2.877 + 2.888 2.941 2.955 2.967 2.998 3.012 3.059 3.062 + 3.094 3.106 3.156 3.192 3.229 3.255 3.295 3.310 + 3.329 3.338 3.368 3.395 3.424 3.435 3.476 3.491 + 3.500 3.541 3.560 3.583 3.619 3.646 3.652 3.678 + 3.731 3.748 3.809 3.861 3.875 3.880 3.888 3.918 + 3.945 3.964 3.979 4.011 4.046 4.079 4.093 4.114 + 4.156 4.182 4.201 4.271 4.274 4.304 4.336 4.358 + 4.422 4.444 4.462 4.588 4.705 4.723 4.781 4.824 + 4.842 4.893 4.942 4.950 4.969 5.022 5.039 5.080 + 5.145 5.214 5.274 5.291 5.348 5.363 5.400 5.452 + 5.518 5.578 5.665 5.726 5.747 5.772 5.841 5.868 + 6.038 6.067 6.140 6.719 11.524 12.713 13.611 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336777 0.000000 + 2 C -0.119410 0.000000 + 3 N -0.423035 0.000000 + 4 H 0.102541 0.000000 + 5 H 0.105836 0.000000 + 6 H 0.101045 0.000000 + 7 H 0.116264 0.000000 + 8 H 0.113242 0.000000 + 9 H 0.169304 0.000000 + 10 H 0.170991 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0966 Y -0.5124 Z 0.4183 + Tot 1.2807 + Quadrupole Moments (Debye-Ang) + XX -24.4688 XY 2.0748 YY -20.2064 + XZ -0.2726 YZ 0.1584 ZZ -18.9851 + Octopole Moments (Debye-Ang^2) + XXX 3.8824 XXY -3.2673 XYY -0.9733 + YYY 0.5464 XXZ -0.8651 XYZ 0.8071 + YYZ 0.6425 XZZ -2.2107 YZZ 0.1824 + ZZZ 3.0254 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.8764 XXXY 26.0605 XXYY -36.0029 + XYYY 19.2672 YYYY -51.1634 XXXZ 18.6746 + XXYZ -2.8488 XYYZ 4.1483 YYYZ -1.6286 + XXZZ -37.5066 XYZZ 6.0316 YYZZ -18.1086 + XZZZ 16.1146 YZZZ 0.1832 ZZZZ -66.8464 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0046766 -0.0028421 0.0021667 0.0030396 0.0012020 0.0000800 + 2 -0.0050069 -0.0090358 0.0056443 0.0044415 0.0029565 -0.0015724 + 3 0.0106311 -0.0055398 0.0017585 -0.0053492 0.0007297 -0.0032278 + 7 8 9 10 + 1 0.0019878 -0.0008067 -0.0002692 0.0001184 + 2 0.0017449 0.0010057 -0.0000128 -0.0001652 + 3 -0.0020767 0.0031250 0.0000732 -0.0001239 + Max gradient component = 1.063E-02 + RMS gradient = 3.760E-03 + Gradient time: CPU 5.90 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1924077849 -0.4075901214 -0.1482406341 + 2 C -0.1812722680 0.2107262767 -0.4775305898 + 3 N -1.1447622367 0.2688247200 0.6208676235 + 4 H 1.4063101831 -1.2844587808 -0.7591168166 + 5 H 1.2905548626 -0.6354189934 0.9112756320 + 6 H 1.9922440180 0.2879155244 -0.4076397108 + 7 H -0.6315690964 -0.2829433606 -1.3375085734 + 8 H -0.0392171042 1.2511940755 -0.7723483337 + 9 H -1.3293107892 -0.6594501549 0.9827993344 + 10 H -0.7513885011 0.7995983474 1.3877998089 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146310134 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937711 0.018360 0.045024 0.071824 0.074653 0.081107 + 0.082862 0.115453 0.144864 0.159890 0.160000 0.200472 + 0.227483 0.285465 0.348133 0.348338 0.348509 0.348663 + 0.360766 0.376965 0.455041 0.458342 1.077286 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00155398 + Step Taken. Stepsize is 0.278406 + + Maximum Tolerance Cnvgd? + Gradient 0.004160 0.000300 NO + Displacement 0.203592 0.001200 NO + Energy change -0.000595 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.227629 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1964410103 -0.3993717282 -0.1602305072 + 2 C -0.1796934085 0.2205091189 -0.4784065010 + 3 N -1.1390792886 0.2695882032 0.6232614870 + 4 H 1.4158522975 -1.2720640808 -0.7753316847 + 5 H 1.2553299987 -0.6827194561 0.8876024025 + 6 H 2.0052263342 0.3096336095 -0.3494182501 + 7 H -0.6600994364 -0.2998927074 -1.3053186706 + 8 H -0.0350600756 1.2466789599 -0.8190882921 + 9 H -1.3004326129 -0.6595937289 0.9926914895 + 10 H -0.7544879654 0.8156293427 1.3845962672 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6359005104 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542477 + N ( 3) 2.552650 1.461678 + H ( 4) 1.089992 2.204928 3.295517 + H ( 5) 1.087064 2.177405 2.590359 1.771565 + H ( 6) 1.092069 2.190538 3.291560 1.740842 1.754232 + H ( 7) 2.183544 1.088757 2.067160 2.352781 2.936721 2.896417 + H ( 8) 2.158743 1.090875 2.062508 2.907082 2.881055 2.293777 + H ( 9) 2.762485 2.048113 1.012864 3.298368 2.558027 3.697031 + H ( 10) 2.769267 2.038464 1.012769 3.705959 2.555664 3.298312 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737521 + H ( 9) 2.412522 2.918491 + H ( 10) 2.913579 2.357882 1.621089 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17800 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0647900676 3.46E-02 + 2 -134.9306834637 1.34E-02 + 3 -135.0959223911 3.97E-03 + 4 -135.1178151749 2.86E-03 + 5 -135.1469685925 2.86E-04 + 6 -135.1472667725 5.82E-05 + 7 -135.1472815093 8.55E-06 + 8 -135.1472818578 3.08E-06 + 9 -135.1472818942 8.88E-07 + 10 -135.1472818982 1.11E-07 + 11 -135.1472818982 2.66E-08 + 12 -135.1472818980 5.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.15 s + SCF energy in the final basis set = -135.1472818980 + Total energy in the final basis set = -135.1472818980 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.473 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.198 0.230 + 0.256 0.310 0.312 0.344 0.368 0.384 0.412 0.451 + 0.465 0.472 0.507 0.510 0.522 0.527 0.533 0.587 + 0.597 0.604 0.611 0.646 0.784 0.822 0.850 0.886 + 0.950 0.956 0.972 0.991 1.016 1.058 1.075 1.099 + 1.112 1.121 1.148 1.153 1.229 1.237 1.292 1.317 + 1.331 1.335 1.343 1.367 1.386 1.403 1.444 1.526 + 1.547 1.559 1.596 1.626 1.692 1.718 1.812 1.846 + 2.207 2.237 2.284 2.376 2.399 2.495 2.514 2.534 + 2.589 2.631 2.677 2.680 2.793 2.821 2.830 2.883 + 2.887 2.939 2.962 2.970 2.996 3.011 3.056 3.062 + 3.091 3.106 3.151 3.198 3.232 3.253 3.304 3.312 + 3.318 3.343 3.364 3.403 3.426 3.431 3.478 3.499 + 3.506 3.535 3.549 3.588 3.628 3.637 3.650 3.683 + 3.736 3.749 3.803 3.865 3.874 3.879 3.891 3.931 + 3.947 3.959 3.975 4.010 4.055 4.081 4.095 4.109 + 4.170 4.176 4.201 4.272 4.277 4.308 4.339 4.352 + 4.430 4.443 4.459 4.596 4.706 4.715 4.798 4.814 + 4.839 4.892 4.928 4.958 4.980 5.021 5.035 5.082 + 5.142 5.231 5.271 5.312 5.350 5.355 5.386 5.437 + 5.517 5.580 5.664 5.737 5.741 5.788 5.829 5.867 + 6.043 6.067 6.133 6.719 11.502 12.730 13.631 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.820 -0.696 -0.567 -0.504 + -0.479 -0.473 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.198 0.230 + 0.256 0.310 0.312 0.344 0.368 0.384 0.412 0.451 + 0.465 0.472 0.507 0.510 0.522 0.527 0.533 0.587 + 0.597 0.604 0.611 0.646 0.784 0.822 0.850 0.886 + 0.950 0.956 0.972 0.991 1.016 1.058 1.075 1.099 + 1.112 1.121 1.148 1.153 1.229 1.237 1.292 1.317 + 1.331 1.335 1.343 1.367 1.386 1.403 1.444 1.526 + 1.547 1.559 1.596 1.626 1.692 1.718 1.812 1.846 + 2.207 2.237 2.284 2.376 2.399 2.495 2.514 2.534 + 2.589 2.631 2.677 2.680 2.793 2.821 2.830 2.883 + 2.887 2.939 2.962 2.970 2.996 3.011 3.056 3.062 + 3.091 3.106 3.151 3.198 3.232 3.253 3.304 3.312 + 3.318 3.343 3.364 3.403 3.426 3.431 3.478 3.499 + 3.506 3.535 3.549 3.588 3.628 3.637 3.650 3.683 + 3.736 3.749 3.803 3.865 3.874 3.879 3.891 3.931 + 3.947 3.959 3.975 4.010 4.055 4.081 4.095 4.109 + 4.170 4.176 4.201 4.272 4.277 4.308 4.339 4.352 + 4.430 4.443 4.459 4.596 4.706 4.715 4.798 4.814 + 4.839 4.892 4.928 4.958 4.980 5.021 5.035 5.082 + 5.142 5.231 5.271 5.312 5.350 5.355 5.386 5.437 + 5.517 5.580 5.664 5.737 5.741 5.788 5.829 5.867 + 6.043 6.067 6.133 6.719 11.502 12.730 13.631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336921 0.000000 + 2 C -0.117001 0.000000 + 3 N -0.422509 0.000000 + 4 H 0.104018 0.000000 + 5 H 0.103574 0.000000 + 6 H 0.101362 0.000000 + 7 H 0.114700 0.000000 + 8 H 0.112990 0.000000 + 9 H 0.170246 0.000000 + 10 H 0.169541 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0989 Y -0.5016 Z 0.4328 + Tot 1.2832 + Quadrupole Moments (Debye-Ang) + XX -24.5021 XY 2.0527 YY -20.0625 + XZ -0.2506 YZ 0.0962 ZZ -19.1069 + Octopole Moments (Debye-Ang^2) + XXX 3.8663 XXY -3.1747 XYY -0.9569 + YYY 0.2604 XXZ -0.8359 XYZ 0.7663 + YYZ 0.7156 XZZ -2.3886 YZZ 0.1576 + ZZZ 3.2220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.5480 XXXY 25.9046 XXYY -35.7773 + XYYY 18.9705 YYYY -51.0812 XXXZ 19.1011 + XXYZ -2.6943 XYYZ 4.1757 YYYZ -1.6331 + XXZZ -37.7788 XYZZ 5.9968 YYZZ -17.9241 + XZZZ 16.1074 YZZZ 0.0645 ZZZZ -67.3411 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0031357 -0.0008420 -0.0006098 0.0018428 0.0002308 0.0014698 + 2 -0.0029967 -0.0031586 -0.0001489 0.0014261 0.0018963 0.0002831 + 3 0.0049793 -0.0008923 -0.0001256 -0.0019477 -0.0009676 -0.0013679 + 7 8 9 10 + 1 -0.0007247 0.0014909 -0.0002634 0.0005414 + 2 0.0016009 0.0006955 0.0002176 0.0001847 + 3 0.0002212 0.0001712 0.0004002 -0.0004707 + Max gradient component = 4.979E-03 + RMS gradient = 1.634E-03 + Gradient time: CPU 6.01 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1964410103 -0.3993717282 -0.1602305072 + 2 C -0.1796934085 0.2205091189 -0.4784065010 + 3 N -1.1390792886 0.2695882032 0.6232614870 + 4 H 1.4158522975 -1.2720640808 -0.7753316847 + 5 H 1.2553299987 -0.6827194561 0.8876024025 + 6 H 2.0052263342 0.3096336095 -0.3494182501 + 7 H -0.6600994364 -0.2998927074 -1.3053186706 + 8 H -0.0350600756 1.2466789599 -0.8190882921 + 9 H -1.3004326129 -0.6595937289 0.9926914895 + 10 H -0.7544879654 0.8156293427 1.3845962672 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147281898 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 119.999 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911258 0.013473 0.045065 0.071838 0.074551 0.081108 + 0.083060 0.115505 0.148713 0.159982 0.160000 0.160671 + 0.206120 0.230407 0.285582 0.348189 0.348361 0.348535 + 0.348664 0.364584 0.381198 0.455041 0.458314 1.121595 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000446 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00030227 + Step Taken. Stepsize is 0.127509 + + Maximum Tolerance Cnvgd? + Gradient 0.003490 0.000300 NO + Displacement 0.089079 0.001200 NO + Energy change -0.000972 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111337 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1987999088 -0.3945788099 -0.1652838693 + 2 C -0.1778414315 0.2262594277 -0.4795091267 + 3 N -1.1344416737 0.2720801430 0.6249234143 + 4 H 1.4124707389 -1.2649057810 -0.7850497235 + 5 H 1.2402928761 -0.7096616189 0.8761425070 + 6 H 2.0100693516 0.3165466728 -0.3210283379 + 7 H -0.6595115128 -0.3129834172 -1.2943336564 + 8 H -0.0441942481 1.2466924954 -0.8382270654 + 9 H -1.2827430821 -0.6577852738 0.9981841650 + 10 H -0.7589040740 0.8267336947 1.3845394334 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6472345574 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542504 + N ( 3) 2.552034 1.461833 + H ( 4) 1.089603 2.201368 3.291977 + H ( 5) 1.088838 2.173671 2.581916 1.759972 + H ( 6) 1.090006 2.195500 3.284015 1.753121 1.754673 + H ( 7) 2.175944 1.089370 2.061894 2.336373 2.911628 2.910377 + H ( 8) 2.166024 1.089873 2.068651 2.903933 2.901085 2.313583 + H ( 9) 2.753360 2.045952 1.012900 3.288266 2.526519 3.678622 + H ( 10) 2.779597 2.042763 1.012761 3.714423 2.572113 3.291879 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737595 + H ( 9) 2.400613 2.921206 + H ( 10) 2.912936 2.372312 1.620949 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0648528347 3.46E-02 + 2 -134.9309613105 1.34E-02 + 3 -135.0961495360 3.97E-03 + 4 -135.1180122838 2.86E-03 + 5 -135.1471517892 2.87E-04 + 6 -135.1474523773 5.81E-05 + 7 -135.1474670686 8.55E-06 + 8 -135.1474674170 3.10E-06 + 9 -135.1474674539 8.87E-07 + 10 -135.1474674579 1.10E-07 + 11 -135.1474674579 2.64E-08 + 12 -135.1474674577 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.88 s + SCF energy in the final basis set = -135.1474674577 + Total energy in the final basis set = -135.1474674577 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.510 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.077 1.099 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.367 1.385 1.402 1.443 1.522 + 1.550 1.559 1.596 1.626 1.691 1.717 1.817 1.845 + 2.207 2.238 2.284 2.378 2.399 2.497 2.517 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.830 2.882 + 2.889 2.939 2.963 2.971 2.998 3.011 3.055 3.063 + 3.091 3.107 3.149 3.200 3.230 3.252 3.306 3.313 + 3.316 3.346 3.362 3.405 3.427 3.431 3.479 3.498 + 3.508 3.536 3.547 3.588 3.631 3.633 3.651 3.684 + 3.739 3.752 3.800 3.861 3.875 3.880 3.892 3.938 + 3.947 3.957 3.975 4.010 4.061 4.082 4.093 4.109 + 4.171 4.176 4.202 4.270 4.277 4.310 4.342 4.350 + 4.431 4.442 4.457 4.604 4.706 4.711 4.803 4.814 + 4.836 4.891 4.925 4.963 4.983 5.020 5.040 5.084 + 5.142 5.238 5.269 5.320 5.349 5.356 5.383 5.432 + 5.518 5.581 5.665 5.736 5.743 5.795 5.824 5.867 + 6.044 6.068 6.132 6.719 11.500 12.737 13.633 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.421 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.510 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.647 0.784 0.824 0.847 0.885 + 0.953 0.956 0.974 0.990 1.016 1.058 1.077 1.099 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.335 1.342 1.367 1.385 1.402 1.443 1.522 + 1.550 1.559 1.596 1.626 1.691 1.717 1.817 1.845 + 2.207 2.238 2.284 2.378 2.399 2.497 2.517 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.830 2.882 + 2.889 2.939 2.963 2.971 2.998 3.011 3.055 3.063 + 3.091 3.107 3.149 3.200 3.230 3.252 3.306 3.313 + 3.316 3.346 3.362 3.405 3.427 3.431 3.479 3.498 + 3.508 3.536 3.547 3.588 3.631 3.633 3.651 3.684 + 3.739 3.752 3.800 3.861 3.875 3.880 3.892 3.938 + 3.947 3.957 3.975 4.010 4.061 4.082 4.093 4.109 + 4.171 4.176 4.202 4.270 4.277 4.310 4.342 4.350 + 4.431 4.442 4.457 4.604 4.706 4.711 4.803 4.814 + 4.836 4.891 4.925 4.963 4.983 5.020 5.040 5.084 + 5.142 5.238 5.269 5.320 5.349 5.356 5.383 5.432 + 5.518 5.581 5.665 5.736 5.743 5.795 5.824 5.867 + 6.044 6.068 6.132 6.719 11.500 12.737 13.633 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336749 0.000000 + 2 C -0.115636 0.000000 + 3 N -0.422668 0.000000 + 4 H 0.104393 0.000000 + 5 H 0.101734 0.000000 + 6 H 0.102633 0.000000 + 7 H 0.113315 0.000000 + 8 H 0.113350 0.000000 + 9 H 0.170066 0.000000 + 10 H 0.169562 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0996 Y -0.4917 Z 0.4388 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.5471 XY 2.0189 YY -19.9767 + XZ -0.2422 YZ 0.0861 ZZ -19.1444 + Octopole Moments (Debye-Ang^2) + XXX 3.8308 XXY -3.0914 XYY -0.9933 + YYY 0.1073 XXZ -0.7811 XYZ 0.7311 + YYZ 0.7557 XZZ -2.4882 YZZ 0.1342 + ZZZ 3.3015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.1378 XXXY 25.9043 XXYY -35.6682 + XYYY 18.8688 YYYY -51.0908 XXXZ 19.3221 + XXYZ -2.6274 XYYZ 4.2129 YYYZ -1.6563 + XXZZ -37.8964 XYZZ 5.9636 YYZZ -17.8382 + XZZZ 16.0433 YZZZ 0.0286 ZZZZ -67.6000 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010860 0.0001499 -0.0007288 0.0005631 0.0000156 0.0006359 + 2 -0.0010478 -0.0002221 -0.0009876 0.0001303 0.0006860 0.0002109 + 3 0.0009814 0.0001073 -0.0002349 -0.0002519 -0.0005028 -0.0001638 + 7 8 9 10 + 1 -0.0007021 0.0010430 -0.0000566 0.0001660 + 2 0.0007480 0.0002316 0.0000855 0.0001651 + 3 0.0003151 -0.0003606 0.0004049 -0.0002947 + Max gradient component = 1.086E-03 + RMS gradient = 5.544E-04 + Gradient time: CPU 5.99 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1987999088 -0.3945788099 -0.1652838693 + 2 C -0.1778414315 0.2262594277 -0.4795091267 + 3 N -1.1344416737 0.2720801430 0.6249234143 + 4 H 1.4124707389 -1.2649057810 -0.7850497235 + 5 H 1.2402928761 -0.7096616189 0.8761425070 + 6 H 2.0100693516 0.3165466728 -0.3210283379 + 7 H -0.6595115128 -0.3129834172 -1.2943336564 + 8 H -0.0441942481 1.2466924954 -0.8382270654 + 9 H -1.2827430821 -0.6577852738 0.9981841650 + 10 H -0.7589040740 0.8267336947 1.3845394334 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147467458 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012883 0.045121 0.071800 0.074377 0.081085 0.082504 + 0.115451 0.142751 0.159362 0.159994 0.160000 0.160196 + 0.191235 0.226130 0.285430 0.347973 0.348355 0.348592 + 0.348662 0.356591 0.372723 0.455053 0.458006 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005065 + Step Taken. Stepsize is 0.036603 + + Maximum Tolerance Cnvgd? + Gradient 0.001288 0.000300 NO + Displacement 0.021493 0.001200 NO + Energy change -0.000186 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036119 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2000253775 -0.3927346488 -0.1662641488 + 2 C -0.1770264450 0.2278307402 -0.4793942007 + 3 N -1.1327527101 0.2741144903 0.6253292929 + 4 H 1.4084837267 -1.2625033623 -0.7882468867 + 5 H 1.2374559926 -0.7185189468 0.8731875469 + 6 H 2.0119376185 0.3176991940 -0.3141186715 + 7 H -0.6542243434 -0.3191779370 -1.2921198206 + 8 H -0.0512694831 1.2473413645 -0.8414671599 + 9 H -1.2784539713 -0.6561616654 0.9983218699 + 10 H -0.7601789092 0.8305083041 1.3851299191 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6566872921 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542538 + N ( 3) 2.552090 1.461495 + H ( 4) 1.089410 2.197801 3.288963 + H ( 5) 1.089952 2.173894 2.581597 1.756569 + H ( 6) 1.088935 2.197033 3.282307 1.756700 1.755923 + H ( 7) 2.170531 1.089706 2.063394 2.323471 2.902841 2.910415 + H ( 8) 2.170596 1.089180 2.065979 2.903968 2.909547 2.323608 + H ( 9) 2.751093 2.044072 1.012801 3.283156 2.519792 3.673906 + H ( 10) 2.783082 2.044441 1.012760 3.715826 2.579170 3.291664 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737995 + H ( 9) 2.397779 2.917898 + H ( 10) 2.915591 2.373613 1.621239 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0655757652 3.46E-02 + 2 -134.9310895669 1.34E-02 + 3 -135.0962129835 3.97E-03 + 4 -135.1180548535 2.86E-03 + 5 -135.1471807645 2.87E-04 + 6 -135.1474818115 5.80E-05 + 7 -135.1474964684 8.54E-06 + 8 -135.1474968160 3.11E-06 + 9 -135.1474968530 8.87E-07 + 10 -135.1474968570 1.10E-07 + 11 -135.1474968570 2.62E-08 + 12 -135.1474968568 5.51E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.73 s + SCF energy in the final basis set = -135.1474968568 + Total energy in the final basis set = -135.1474968568 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.330 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.379 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.054 3.063 + 3.090 3.108 3.148 3.200 3.229 3.252 3.307 3.313 + 3.316 3.347 3.361 3.405 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.684 + 3.739 3.753 3.800 3.861 3.876 3.881 3.893 3.939 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.172 4.175 4.203 4.269 4.277 4.311 4.343 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.815 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.741 13.636 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.784 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.330 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.626 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.379 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.679 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.054 3.063 + 3.090 3.108 3.148 3.200 3.229 3.252 3.307 3.313 + 3.316 3.347 3.361 3.405 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.684 + 3.739 3.753 3.800 3.861 3.876 3.881 3.893 3.939 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.172 4.175 4.203 4.269 4.277 4.311 4.343 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.815 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.741 13.636 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336531 0.000000 + 2 C -0.115354 0.000000 + 3 N -0.422721 0.000000 + 4 H 0.104289 0.000000 + 5 H 0.101042 0.000000 + 6 H 0.103303 0.000000 + 7 H 0.112740 0.000000 + 8 H 0.113605 0.000000 + 9 H 0.169800 0.000000 + 10 H 0.169826 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0975 Y -0.4901 Z 0.4406 + Tot 1.2802 + Quadrupole Moments (Debye-Ang) + XX -24.5632 XY 2.0080 YY -19.9502 + XZ -0.2409 YZ 0.0916 ZZ -19.1536 + Octopole Moments (Debye-Ang^2) + XXX 3.7932 XXY -3.0664 XYY -1.0178 + YYY 0.0495 XXZ -0.7565 XYZ 0.7161 + YYZ 0.7640 XZZ -2.5179 YZZ 0.1210 + ZZZ 3.3117 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.9828 XXXY 25.9663 XXYY -35.6588 + XYYY 18.8677 YYYY -51.1093 XXXZ 19.3633 + XXYZ -2.6290 XYYZ 4.2390 YYYZ -1.6839 + XXZZ -37.9336 XYZZ 5.9511 YYZZ -17.8125 + XZZZ 16.0132 YZZZ 0.0222 ZZZZ -67.6382 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001414 0.0002913 -0.0003934 -0.0000557 -0.0000270 0.0001307 + 2 -0.0002030 0.0003825 -0.0005249 -0.0002087 0.0000738 0.0000030 + 3 -0.0003639 0.0002326 -0.0001720 0.0002152 -0.0000535 0.0001287 + 7 8 9 10 + 1 -0.0001824 0.0003018 0.0001110 -0.0000350 + 2 0.0002248 0.0000093 0.0000640 0.0001791 + 3 0.0000523 -0.0000552 0.0001515 -0.0001357 + Max gradient component = 5.249E-04 + RMS gradient = 2.118E-04 + Gradient time: CPU 5.96 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2000253775 -0.3927346488 -0.1662641488 + 2 C -0.1770264450 0.2278307402 -0.4793942007 + 3 N -1.1327527101 0.2741144903 0.6253292929 + 4 H 1.4084837267 -1.2625033623 -0.7882468867 + 5 H 1.2374559926 -0.7185189468 0.8731875469 + 6 H 2.0119376185 0.3176991940 -0.3141186715 + 7 H -0.6542243434 -0.3191779370 -1.2921198206 + 8 H -0.0512694831 1.2473413645 -0.8414671599 + 9 H -1.2784539713 -0.6561616654 0.9983218699 + 10 H -0.7601789092 0.8305083041 1.3851299191 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147496857 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013778 0.040807 0.071518 0.074042 0.080208 0.081216 + 0.115258 0.135987 0.158338 0.159994 0.160033 0.160270 + 0.185834 0.225014 0.285512 0.347851 0.348348 0.348626 + 0.348651 0.353632 0.369978 0.455009 0.457529 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000500 + Step Taken. Stepsize is 0.010169 + + Maximum Tolerance Cnvgd? + Gradient 0.000272 0.000300 YES + Displacement 0.005955 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008252 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2003331606 -0.3921941119 -0.1659806607 + 2 C -0.1769452030 0.2278593844 -0.4793899603 + 3 N -1.1322358889 0.2748657946 0.6254655138 + 4 H 1.4072854828 -1.2622627857 -0.7880014506 + 5 H 1.2379127172 -0.7186916774 0.8734792395 + 6 H 2.0121364574 0.3178003015 -0.3147103040 + 7 H -0.6525081693 -0.3205115272 -1.2922812097 + 8 H -0.0528583678 1.2474892021 -0.8414462805 + 9 H -1.2801737013 -0.6555634935 0.9970884162 + 10 H -0.7589496345 0.8296064461 1.3861344369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6593268610 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542591 + N ( 3) 2.551908 1.461333 + H ( 4) 1.089385 2.196700 3.287829 + H ( 5) 1.090179 2.174405 2.581912 1.756324 + H ( 6) 1.088686 2.197109 3.282202 1.756829 1.756568 + H ( 7) 2.169496 1.089800 2.064550 2.320333 2.902199 2.909195 + H ( 8) 2.171475 1.089095 2.064675 2.904089 2.910829 2.325075 + H ( 9) 2.752273 2.043903 1.012762 3.282844 2.521909 3.675263 + H ( 10) 2.782202 2.044752 1.012767 3.714210 2.578275 3.291464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738234 + H ( 9) 2.397381 2.916869 + H ( 10) 2.916850 2.373880 1.621345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0657488316 3.46E-02 + 2 -134.9311230617 1.34E-02 + 3 -135.0962225836 3.97E-03 + 4 -135.1180577429 2.86E-03 + 5 -135.1471844970 2.87E-04 + 6 -135.1474853584 5.80E-05 + 7 -135.1475000097 8.54E-06 + 8 -135.1475003571 3.10E-06 + 9 -135.1475003940 8.87E-07 + 10 -135.1475003980 1.10E-07 + 11 -135.1475003980 2.61E-08 + 12 -135.1475003978 5.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.27 s + SCF energy in the final basis set = -135.1475003978 + Total energy in the final basis set = -135.1475003978 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.678 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.683 + 3.740 3.754 3.800 3.861 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.277 4.311 4.344 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.816 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.743 13.637 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.675 2.678 2.796 2.823 2.831 2.882 + 2.890 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.431 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.652 3.683 + 3.740 3.754 3.800 3.861 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.277 4.311 4.344 4.350 + 4.431 4.442 4.456 4.607 4.706 4.710 4.805 4.816 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.142 5.241 5.269 5.321 5.348 5.358 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.868 + 6.044 6.069 6.132 6.719 11.503 12.743 13.637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336431 0.000000 + 2 C -0.115339 0.000000 + 3 N -0.422787 0.000000 + 4 H 0.104155 0.000000 + 5 H 0.100980 0.000000 + 6 H 0.103433 0.000000 + 7 H 0.112670 0.000000 + 8 H 0.113637 0.000000 + 9 H 0.169774 0.000000 + 10 H 0.169907 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0950 Y -0.4932 Z 0.4398 + Tot 1.2789 + Quadrupole Moments (Debye-Ang) + XX -24.5592 XY 2.0144 YY -19.9539 + XZ -0.2401 YZ 0.0925 ZZ -19.1524 + Octopole Moments (Debye-Ang^2) + XXX 3.7580 XXY -3.0784 XYY -1.0193 + YYY 0.0278 XXZ -0.7534 XYZ 0.7175 + YYZ 0.7570 XZZ -2.5195 YZZ 0.1164 + ZZZ 3.3089 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.9197 XXXY 25.9983 XXYY -35.6673 + XYYY 18.8757 YYYY -51.1099 XXXZ 19.3426 + XXYZ -2.6476 XYYZ 4.2500 YYYZ -1.6965 + XXZZ -37.9379 XYZZ 5.9524 YYZZ -17.8176 + XZZZ 16.0053 YZZZ 0.0270 ZZZZ -67.6321 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000508 0.0001916 -0.0001783 -0.0001797 -0.0000315 0.0000109 + 2 -0.0000122 0.0003088 -0.0003068 -0.0002072 -0.0000602 -0.0000737 + 3 -0.0004058 0.0001318 -0.0001378 0.0002285 0.0000667 0.0001016 + 7 8 9 10 + 1 -0.0000026 0.0001113 0.0000977 -0.0000702 + 2 0.0001061 0.0000068 0.0000672 0.0001711 + 3 -0.0000831 0.0000744 0.0000898 -0.0000662 + Max gradient component = 4.058E-04 + RMS gradient = 1.539E-04 + Gradient time: CPU 5.93 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2003331606 -0.3921941119 -0.1659806607 + 2 C -0.1769452030 0.2278593844 -0.4793899603 + 3 N -1.1322358889 0.2748657946 0.6254655138 + 4 H 1.4072854828 -1.2622627857 -0.7880014506 + 5 H 1.2379127172 -0.7186916774 0.8734792395 + 6 H 2.0121364574 0.3178003015 -0.3147103040 + 7 H -0.6525081693 -0.3205115272 -1.2922812097 + 8 H -0.0528583678 1.2474892021 -0.8414462805 + 9 H -1.2801737013 -0.6555634935 0.9970884162 + 10 H -0.7589496345 0.8296064461 1.3861344369 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147500398 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013674 0.016610 0.071790 0.074612 0.081081 0.082492 + 0.115564 0.151020 0.159837 0.159994 0.160231 0.163152 + 0.206087 0.231293 0.286338 0.348003 0.348444 0.348479 + 0.348653 0.365671 0.378505 0.454922 0.458671 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000387 + Step Taken. Stepsize is 0.015129 + + Maximum Tolerance Cnvgd? + Gradient 0.000154 0.000300 YES + Displacement 0.009075 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012741 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2006997333 -0.3915361685 -0.1655904174 + 2 C -0.1769647982 0.2278292574 -0.4793325843 + 3 N -1.1317125604 0.2759147325 0.6256858103 + 4 H 1.4067612205 -1.2622276363 -0.7870799414 + 5 H 1.2386640923 -0.7176767185 0.8740343127 + 6 H 2.0122543672 0.3181331058 -0.3160416010 + 7 H -0.6518099531 -0.3217096962 -1.2918708650 + 8 H -0.0537507342 1.2473645696 -0.8419100213 + 9 H -1.2837776808 -0.6548606867 0.9946020592 + 10 H -0.7563668335 0.8271667735 1.3878609888 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6613794920 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542727 + N ( 3) 2.551814 1.461137 + H ( 4) 1.089410 2.196171 3.287193 + H ( 5) 1.090242 2.174762 2.582167 1.756159 + H ( 6) 1.088525 2.197157 3.282249 1.756713 1.757164 + H ( 7) 2.169142 1.089812 2.065063 2.318858 2.902038 2.908415 + H ( 8) 2.171877 1.089081 2.063869 2.904162 2.911389 2.325594 + H ( 9) 2.754635 2.043688 1.012702 3.283639 2.526103 3.678088 + H ( 10) 2.780028 2.044829 1.012756 3.711477 2.575016 3.290541 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738428 + H ( 9) 2.395481 2.916197 + H ( 10) 2.917501 2.375314 1.621487 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0659151654 3.46E-02 + 2 -134.9311515752 1.34E-02 + 3 -135.0962326839 3.97E-03 + 4 -135.1180626171 2.86E-03 + 5 -135.1471875893 2.87E-04 + 6 -135.1474882068 5.80E-05 + 7 -135.1475028519 8.53E-06 + 8 -135.1475031990 3.10E-06 + 9 -135.1475032359 8.87E-07 + 10 -135.1475032399 1.10E-07 + 11 -135.1475032399 2.60E-08 + 12 -135.1475032397 5.40E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.56 s + SCF energy in the final basis set = -135.1475032397 + Total energy in the final basis set = -135.1475032397 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.740 3.753 3.800 3.862 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.276 4.311 4.344 4.349 + 4.432 4.441 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.268 5.321 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.504 12.745 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.111 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.399 2.498 2.518 2.531 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.317 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.740 3.753 3.800 3.862 3.876 3.881 3.893 3.938 + 3.947 3.957 3.976 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.270 4.276 4.311 4.344 4.349 + 4.432 4.441 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.268 5.321 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.504 12.745 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336385 0.000000 + 2 C -0.115343 0.000000 + 3 N -0.422839 0.000000 + 4 H 0.104016 0.000000 + 5 H 0.100985 0.000000 + 6 H 0.103526 0.000000 + 7 H 0.112659 0.000000 + 8 H 0.113628 0.000000 + 9 H 0.169825 0.000000 + 10 H 0.169928 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0913 Y -0.4995 Z 0.4381 + Tot 1.2776 + Quadrupole Moments (Debye-Ang) + XX -24.5474 XY 2.0291 YY -19.9650 + XZ -0.2372 YZ 0.0914 ZZ -19.1522 + Octopole Moments (Debye-Ang^2) + XXX 3.7054 XXY -3.1091 XYY -1.0128 + YYY -0.0088 XXZ -0.7555 XYZ 0.7247 + YYZ 0.7419 XZZ -2.5164 YZZ 0.1116 + ZZZ 3.3048 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.8501 XXXY 26.0416 XXYY -35.6828 + XYYY 18.8887 YYYY -51.1087 XXXZ 19.3109 + XXYZ -2.6755 XYYZ 4.2650 YYYZ -1.7151 + XXZZ -37.9461 XYZZ 5.9587 YYZZ -17.8299 + XZZZ 16.0037 YZZZ 0.0314 ZZZZ -67.6184 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002156 0.0000391 0.0000028 -0.0002346 -0.0000502 -0.0000597 + 2 0.0001365 0.0002038 -0.0001542 -0.0002048 -0.0001422 -0.0001322 + 3 -0.0003057 0.0000734 -0.0001140 0.0002164 0.0000989 0.0000444 + 7 8 9 10 + 1 0.0000960 0.0000104 0.0000535 -0.0000729 + 2 0.0000451 0.0000222 0.0000794 0.0001464 + 3 -0.0001448 0.0001532 0.0000123 -0.0000339 + Max gradient component = 3.057E-04 + RMS gradient = 1.337E-04 + Gradient time: CPU 6.00 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2006997333 -0.3915361685 -0.1655904174 + 2 C -0.1769647982 0.2278292574 -0.4793325843 + 3 N -1.1317125604 0.2759147325 0.6256858103 + 4 H 1.4067612205 -1.2622276363 -0.7870799414 + 5 H 1.2386640923 -0.7176767185 0.8740343127 + 6 H 2.0122543672 0.3181331058 -0.3160416010 + 7 H -0.6518099531 -0.3217096962 -1.2918708650 + 8 H -0.0537507342 1.2473645696 -0.8419100213 + 9 H -1.2837776808 -0.6548606867 0.9946020592 + 10 H -0.7563668335 0.8271667735 1.3878609888 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147503240 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007230 0.014173 0.072029 0.074957 0.081128 0.085643 + 0.115591 0.152323 0.159965 0.160027 0.160297 0.164703 + 0.212830 0.236773 0.285979 0.348068 0.348474 0.348619 + 0.348673 0.364154 0.394530 0.455095 0.460269 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000374 + Step Taken. Stepsize is 0.020785 + + Maximum Tolerance Cnvgd? + Gradient 0.000247 0.000300 YES + Displacement 0.011987 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2010477163 -0.3907167772 -0.1652630381 + 2 C -0.1769990073 0.2279084716 -0.4792992634 + 3 N -1.1311177717 0.2773114242 0.6260841520 + 4 H 1.4068599295 -1.2622794447 -0.7857108880 + 5 H 1.2393544957 -0.7157738567 0.8746478533 + 6 H 2.0123452472 0.3187979836 -0.3174655837 + 7 H -0.6520919946 -0.3229902413 -1.2906953789 + 8 H -0.0539971891 1.2469438759 -0.8434536742 + 9 H -1.2889097479 -0.6540174819 0.9910422849 + 10 H -0.7524948249 0.8232135793 1.3904712766 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6620945910 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542831 + N ( 3) 2.551762 1.461046 + H ( 4) 1.089466 2.196169 3.287071 + H ( 5) 1.090204 2.174803 2.582081 1.755995 + H ( 6) 1.088476 2.197198 3.282281 1.756608 1.757552 + H ( 7) 2.169173 1.089755 2.064914 2.318740 2.901820 2.908315 + H ( 8) 2.171868 1.089115 2.063957 2.904073 2.911510 2.325487 + H ( 9) 2.757944 2.043537 1.012653 3.285424 2.531695 3.681962 + H ( 10) 2.776736 2.044902 1.012745 3.707811 2.569440 3.288742 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738515 + H ( 9) 2.391954 2.916168 + H ( 10) 2.917622 2.378627 1.621572 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0659645060 3.46E-02 + 2 -134.9311628620 1.34E-02 + 3 -135.0962395309 3.97E-03 + 4 -135.1180672189 2.86E-03 + 5 -135.1471902814 2.87E-04 + 6 -135.1474907664 5.80E-05 + 7 -135.1475054092 8.53E-06 + 8 -135.1475057562 3.10E-06 + 9 -135.1475057930 8.88E-07 + 10 -135.1475057970 1.10E-07 + 11 -135.1475057970 2.60E-08 + 12 -135.1475057968 5.37E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 27.37 s + SCF energy in the final basis set = -135.1475057968 + Total energy in the final basis set = -135.1475057968 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.294 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.548 3.588 3.633 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.938 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.345 4.348 + 4.433 4.440 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.639 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.303 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.058 1.078 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.294 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.149 3.200 3.229 3.251 3.307 3.313 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.548 3.588 3.633 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.938 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.345 4.348 + 4.433 4.440 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.639 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336392 0.000000 + 2 C -0.115300 0.000000 + 3 N -0.422893 0.000000 + 4 H 0.103904 0.000000 + 5 H 0.101019 0.000000 + 6 H 0.103584 0.000000 + 7 H 0.112667 0.000000 + 8 H 0.113591 0.000000 + 9 H 0.169949 0.000000 + 10 H 0.169870 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0869 Y -0.5092 Z 0.4354 + Tot 1.2768 + Quadrupole Moments (Debye-Ang) + XX -24.5291 XY 2.0513 YY -19.9828 + XZ -0.2318 YZ 0.0879 ZZ -19.1528 + Octopole Moments (Debye-Ang^2) + XXX 3.6374 XXY -3.1579 XYY -0.9976 + YYY -0.0641 XXZ -0.7615 XYZ 0.7382 + YYZ 0.7179 XZZ -2.5095 YZZ 0.1057 + ZZZ 3.3022 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.7585 XXXY 26.0933 XXYY -35.7020 + XYYY 18.9042 YYYY -51.1074 XXXZ 19.2781 + XXYZ -2.7105 XYYZ 4.2856 YYYZ -1.7406 + XXZZ -37.9609 XYZZ 5.9692 YYZZ -17.8495 + XZZZ 16.0098 YZZZ 0.0341 ZZZZ -67.6079 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002993 -0.0000678 0.0001055 -0.0002378 -0.0000771 -0.0000734 + 2 0.0002317 0.0001528 -0.0000886 -0.0002172 -0.0001721 -0.0001522 + 3 -0.0001883 0.0000468 -0.0000738 0.0002051 0.0000727 -0.0000054 + 7 8 9 10 + 1 0.0001233 0.0000044 -0.0000232 -0.0000533 + 2 0.0000244 0.0000377 0.0000856 0.0000979 + 3 -0.0001340 0.0001452 -0.0000521 -0.0000162 + Max gradient component = 2.993E-04 + RMS gradient = 1.327E-04 + Gradient time: CPU 5.88 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010477163 -0.3907167772 -0.1652630381 + 2 C -0.1769990073 0.2279084716 -0.4792992634 + 3 N -1.1311177717 0.2773114242 0.6260841520 + 4 H 1.4068599295 -1.2622794447 -0.7857108880 + 5 H 1.2393544957 -0.7157738567 0.8746478533 + 6 H 2.0123452472 0.3187979836 -0.3174655837 + 7 H -0.6520919946 -0.3229902413 -1.2906953789 + 8 H -0.0539971891 1.2469438759 -0.8434536742 + 9 H -1.2889097479 -0.6540174819 0.9910422849 + 10 H -0.7524948249 0.8232135793 1.3904712766 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147505797 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005180 0.014424 0.072232 0.074916 0.081121 0.085969 + 0.115735 0.149613 0.159994 0.160227 0.160325 0.162450 + 0.202558 0.229700 0.286158 0.348059 0.348471 0.348652 + 0.348960 0.361893 0.380413 0.455208 0.458880 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000181 + Step Taken. Stepsize is 0.014101 + + Maximum Tolerance Cnvgd? + Gradient 0.000219 0.000300 YES + Displacement 0.008624 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013004 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2011342952 -0.3902733562 -0.1652095687 + 2 C -0.1770102970 0.2280872409 -0.4793025978 + 3 N -1.1308503912 0.2782523126 0.6263633437 + 4 H 1.4073973437 -1.2623722329 -0.7848068376 + 5 H 1.2395915972 -0.7142468251 0.8749495235 + 6 H 2.0123975751 0.3193036371 -0.3179240577 + 7 H -0.6530617236 -0.3236274084 -1.2894851024 + 8 H -0.0537233520 1.2465433456 -0.8450872354 + 9 H -1.2921467944 -0.6535414249 0.9885827053 + 10 H -0.7497313998 0.8202722444 1.3922775674 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6615380321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542824 + N ( 3) 2.551797 1.461104 + H ( 4) 1.089496 2.196622 3.287496 + H ( 5) 1.090123 2.174570 2.581830 1.755959 + H ( 6) 1.088563 2.197242 3.282281 1.756617 1.757385 + H ( 7) 2.169442 1.089683 2.064223 2.319792 2.901637 2.908946 + H ( 8) 2.171652 1.089151 2.064693 2.903991 2.911338 2.325195 + H ( 9) 2.759891 2.043401 1.012649 3.286811 2.535014 3.684210 + H ( 10) 2.774358 2.044873 1.012750 3.705443 2.565109 3.287114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738428 + H ( 9) 2.388905 2.916567 + H ( 10) 2.917139 2.381583 1.621515 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0659128851 3.46E-02 + 2 -134.9311495625 1.34E-02 + 3 -135.0962389332 3.97E-03 + 4 -135.1180700371 2.86E-03 + 5 -135.1471913481 2.87E-04 + 6 -135.1474919144 5.80E-05 + 7 -135.1475065602 8.53E-06 + 8 -135.1475069073 3.10E-06 + 9 -135.1475069441 8.88E-07 + 10 -135.1475069481 1.10E-07 + 11 -135.1475069481 2.60E-08 + 12 -135.1475069479 5.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.59 s + SCF energy in the final basis set = -135.1475069479 + Total energy in the final basis set = -135.1475069479 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.939 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.145 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.522 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.844 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.591 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.633 3.651 3.683 + 3.741 3.752 3.801 3.862 3.875 3.881 3.893 3.939 + 3.948 3.957 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.965 4.983 5.020 5.043 5.084 + 5.143 5.242 5.269 5.320 5.348 5.357 5.383 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.070 6.133 6.719 11.505 12.746 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336458 0.000000 + 2 C -0.115247 0.000000 + 3 N -0.422876 0.000000 + 4 H 0.103906 0.000000 + 5 H 0.101048 0.000000 + 6 H 0.103583 0.000000 + 7 H 0.112671 0.000000 + 8 H 0.113567 0.000000 + 9 H 0.170045 0.000000 + 10 H 0.169761 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0851 Y -0.5160 Z 0.4333 + Tot 1.2773 + Quadrupole Moments (Debye-Ang) + XX -24.5165 XY 2.0665 YY -19.9959 + XZ -0.2264 YZ 0.0843 ZZ -19.1542 + Octopole Moments (Debye-Ang^2) + XXX 3.6004 XXY -3.1940 XYY -0.9833 + YYY -0.1043 XXZ -0.7676 XYZ 0.7496 + YYZ 0.6998 XZZ -2.5022 YZZ 0.1019 + ZZZ 3.3028 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.7010 XXXY 26.1231 XXYY -35.7136 + XYYY 18.9143 YYYY -51.1090 XXXZ 19.2661 + XXYZ -2.7301 XYYZ 4.2990 YYYZ -1.7576 + XXZZ -37.9739 XYZZ 5.9775 YYZZ -17.8640 + XZZZ 16.0184 YZZZ 0.0329 ZZZZ -67.6057 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002408 -0.0000384 0.0000584 -0.0001963 -0.0000808 -0.0000231 + 2 0.0001943 0.0001980 -0.0001192 -0.0002306 -0.0001311 -0.0001262 + 3 -0.0001700 0.0000892 -0.0000608 0.0002074 0.0000246 0.0000002 + 7 8 9 10 + 1 0.0000698 0.0000579 -0.0000683 -0.0000200 + 2 0.0000447 0.0000365 0.0000791 0.0000546 + 3 -0.0000662 0.0000718 -0.0000739 -0.0000224 + Max gradient component = 2.408E-04 + RMS gradient = 1.171E-04 + Gradient time: CPU 5.97 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2011342952 -0.3902733562 -0.1652095687 + 2 C -0.1770102970 0.2280872409 -0.4793025978 + 3 N -1.1308503912 0.2782523126 0.6263633437 + 4 H 1.4073973437 -1.2623722329 -0.7848068376 + 5 H 1.2395915972 -0.7142468251 0.8749495235 + 6 H 2.0123975751 0.3193036371 -0.3179240577 + 7 H -0.6530617236 -0.3236274084 -1.2894851024 + 8 H -0.0537233520 1.2465433456 -0.8450872354 + 9 H -1.2921467944 -0.6535414249 0.9885827053 + 10 H -0.7497313998 0.8202722444 1.3922775674 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147506948 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005210 0.014479 0.068627 0.073566 0.078902 0.081151 + 0.115251 0.143296 0.158803 0.160002 0.160330 0.160825 + 0.191858 0.226730 0.286526 0.347760 0.348382 0.348487 + 0.348661 0.359943 0.368598 0.454971 0.458180 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003960 + + Maximum Tolerance Cnvgd? + Gradient 0.000087 0.000300 YES + Displacement 0.002305 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003709 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6608867928 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542744 + N ( 3) 2.551824 1.461214 + H ( 4) 1.089488 2.196913 3.287829 + H ( 5) 1.090092 2.174377 2.581662 1.756034 + H ( 6) 1.088647 2.197225 3.282241 1.756680 1.757060 + H ( 7) 2.169558 1.089660 2.063823 2.320503 2.901564 2.909408 + H ( 8) 2.171524 1.089162 2.065216 2.903965 2.911197 2.325070 + H ( 9) 2.760086 2.043357 1.012674 3.287117 2.535437 3.684423 + H ( 10) 2.773675 2.044850 1.012770 3.704892 2.563717 3.286440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738326 + H ( 9) 2.387912 2.916871 + H ( 10) 2.916799 2.382681 1.621386 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0658439825 3.46E-02 + 2 -134.9311316746 1.34E-02 + 3 -135.0962343716 3.97E-03 + 4 -135.1180698499 2.86E-03 + 5 -135.1471914053 2.87E-04 + 6 -135.1474921380 5.80E-05 + 7 -135.1475067882 8.53E-06 + 8 -135.1475071354 3.10E-06 + 9 -135.1475071723 8.88E-07 + 10 -135.1475071763 1.10E-07 + 11 -135.1475071763 2.60E-08 + 12 -135.1475071761 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.87 s + SCF energy in the final basis set = -135.1475071761 + Total energy in the final basis set = -135.1475071761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336506 0.000000 + 2 C -0.115218 0.000000 + 3 N -0.422831 0.000000 + 4 H 0.103954 0.000000 + 5 H 0.101053 0.000000 + 6 H 0.103563 0.000000 + 7 H 0.112665 0.000000 + 8 H 0.113570 0.000000 + 9 H 0.170060 0.000000 + 10 H 0.169691 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0856 Y -0.5179 Z 0.4327 + Tot 1.2783 + Quadrupole Moments (Debye-Ang) + XX -24.5141 XY 2.0702 YY -19.9996 + XZ -0.2239 YZ 0.0829 ZZ -19.1547 + Octopole Moments (Debye-Ang^2) + XXX 3.5989 XXY -3.2040 XYY -0.9774 + YYY -0.1155 XXZ -0.7701 XYZ 0.7539 + YYZ 0.6942 XZZ -2.4986 YZZ 0.1008 + ZZZ 3.3046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.6871 XXXY 26.1273 XXYY -35.7153 + XYYY 18.9167 YYYY -51.1112 XXXZ 19.2701 + XXYZ -2.7325 XYYZ 4.3020 YYYZ -1.7616 + XXZZ -37.9786 XYZZ 5.9800 YYZZ -17.8684 + XZZZ 16.0225 YZZZ 0.0311 ZZZZ -67.6089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001485 0.0000488 -0.0000251 -0.0001688 -0.0000684 0.0000182 + 2 0.0001204 0.0002535 -0.0001535 -0.0002312 -0.0000848 -0.0000981 + 3 -0.0002194 0.0001245 -0.0000679 0.0002127 0.0000087 0.0000307 + 7 8 9 10 + 1 0.0000264 0.0000927 -0.0000717 -0.0000006 + 2 0.0000613 0.0000285 0.0000686 0.0000353 + 3 -0.0000275 0.0000193 -0.0000599 -0.0000213 + Max gradient component = 2.535E-04 + RMS gradient = 1.119E-04 + Gradient time: CPU 5.94 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147507176 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005628 0.014273 0.052352 0.073911 0.077773 0.081136 + 0.114710 0.145405 0.158023 0.160010 0.160352 0.161503 + 0.194881 0.227000 0.285411 0.346271 0.348163 0.348476 + 0.348668 0.363168 0.364445 0.454197 0.458670 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000930 + + Maximum Tolerance Cnvgd? + Gradient 0.000033 0.000300 YES + Displacement 0.000526 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542744 + N ( 3) 2.551824 1.461214 + H ( 4) 1.089488 2.196913 3.287829 + H ( 5) 1.090092 2.174377 2.581662 1.756034 + H ( 6) 1.088647 2.197225 3.282241 1.756680 1.757060 + H ( 7) 2.169558 1.089660 2.063823 2.320503 2.901564 2.909408 + H ( 8) 2.171524 1.089162 2.065216 2.903965 2.911197 2.325070 + H ( 9) 2.760086 2.043357 1.012674 3.287117 2.535437 3.684423 + H ( 10) 2.773675 2.044850 1.012770 3.704892 2.563717 3.286440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738326 + H ( 9) 2.387912 2.916871 + H ( 10) 2.916799 2.382681 1.621386 + + Final energy is -135.147507176083 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089162 +H 1 1.089660 2 105.846463 +N 1 1.461214 2 107.246340 3 114.100240 0 +H 4 1.012674 1 110.050575 2 -178.801459 0 +H 4 1.012770 1 110.170466 2 64.232850 0 +C 1 1.542744 2 109.996208 3 -118.569442 0 +H 7 1.088647 1 112.078752 2 -3.053977 0 +H 7 1.089488 1 112.001942 2 117.884980 0 +H 7 1.090092 1 110.166548 2 -122.704929 0 +$end + +PES scan, value: 120.0000 energy: -135.1475071761 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542744 + N ( 3) 2.551824 1.461214 + H ( 4) 1.089488 2.196913 3.287829 + H ( 5) 1.090092 2.174377 2.581662 1.756034 + H ( 6) 1.088647 2.197225 3.282241 1.756680 1.757060 + H ( 7) 2.169558 1.089660 2.063823 2.320503 2.901564 2.909408 + H ( 8) 2.171524 1.089162 2.065216 2.903965 2.911197 2.325070 + H ( 9) 2.760086 2.043357 1.012674 3.287117 2.535437 3.684423 + H ( 10) 2.773675 2.044850 1.012770 3.704892 2.563717 3.286440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738326 + H ( 9) 2.387912 2.916871 + H ( 10) 2.916799 2.382681 1.621386 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0658439886 3.46E-02 + 2 -134.9311316806 1.34E-02 + 3 -135.0962343776 3.97E-03 + 4 -135.1180698560 2.86E-03 + 5 -135.1471914113 2.87E-04 + 6 -135.1474921441 5.80E-05 + 7 -135.1475067943 8.53E-06 + 8 -135.1475071415 3.10E-06 + 9 -135.1475071783 8.88E-07 + 10 -135.1475071823 1.10E-07 + 11 -135.1475071823 2.60E-08 + 12 -135.1475071821 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 24.51 s + SCF energy in the final basis set = -135.1475071821 + Total energy in the final basis set = -135.1475071821 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.395 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.139 0.151 0.197 0.231 + 0.256 0.309 0.313 0.344 0.367 0.384 0.413 0.451 + 0.466 0.472 0.507 0.509 0.522 0.528 0.533 0.587 + 0.596 0.604 0.610 0.648 0.785 0.824 0.847 0.885 + 0.953 0.957 0.974 0.991 1.016 1.059 1.077 1.100 + 1.112 1.122 1.146 1.154 1.229 1.237 1.293 1.319 + 1.331 1.336 1.342 1.366 1.385 1.402 1.443 1.521 + 1.551 1.559 1.596 1.627 1.692 1.717 1.817 1.845 + 2.206 2.238 2.284 2.380 2.398 2.498 2.518 2.532 + 2.592 2.631 2.676 2.678 2.796 2.823 2.831 2.883 + 2.889 2.939 2.963 2.972 2.999 3.012 3.055 3.063 + 3.090 3.108 3.148 3.200 3.229 3.251 3.307 3.314 + 3.316 3.348 3.361 3.406 3.427 3.430 3.480 3.498 + 3.509 3.536 3.547 3.588 3.632 3.634 3.651 3.684 + 3.741 3.751 3.800 3.862 3.875 3.881 3.893 3.939 + 3.948 3.956 3.975 4.010 4.062 4.082 4.091 4.109 + 4.173 4.175 4.203 4.271 4.276 4.311 4.346 4.348 + 4.433 4.439 4.456 4.607 4.706 4.710 4.805 4.817 + 4.835 4.891 4.924 4.964 4.983 5.020 5.043 5.084 + 5.142 5.242 5.269 5.321 5.348 5.357 5.382 5.430 + 5.518 5.582 5.666 5.735 5.744 5.797 5.823 5.867 + 6.044 6.069 6.133 6.719 11.505 12.745 13.638 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336506 0.000000 + 2 C -0.115218 0.000000 + 3 N -0.422831 0.000000 + 4 H 0.103954 0.000000 + 5 H 0.101053 0.000000 + 6 H 0.103563 0.000000 + 7 H 0.112665 0.000000 + 8 H 0.113570 0.000000 + 9 H 0.170060 0.000000 + 10 H 0.169691 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0856 Y -0.5179 Z 0.4327 + Tot 1.2783 + Quadrupole Moments (Debye-Ang) + XX -24.5141 XY 2.0702 YY -19.9996 + XZ -0.2239 YZ 0.0829 ZZ -19.1547 + Octopole Moments (Debye-Ang^2) + XXX 3.5989 XXY -3.2040 XYY -0.9774 + YYY -0.1155 XXZ -0.7701 XYZ 0.7539 + YYZ 0.6942 XZZ -2.4986 YZZ 0.1008 + ZZZ 3.3046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.6871 XXXY 26.1273 XXYY -35.7153 + XYYY 18.9167 YYYY -51.1112 XXXZ 19.2701 + XXYZ -2.7325 XYYZ 4.3020 YYYZ -1.7616 + XXZZ -37.9786 XYZZ 5.9800 YYZZ -17.8684 + XZZZ 16.0225 YZZZ 0.0311 ZZZZ -67.6089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001485 0.0000488 -0.0000251 -0.0001688 -0.0000684 0.0000182 + 2 0.0001204 0.0002535 -0.0001535 -0.0002312 -0.0000848 -0.0000981 + 3 -0.0002194 0.0001245 -0.0000679 0.0002127 0.0000087 0.0000307 + 7 8 9 10 + 1 0.0000264 0.0000927 -0.0000717 -0.0000006 + 2 0.0000613 0.0000285 0.0000686 0.0000353 + 3 -0.0000275 0.0000193 -0.0000599 -0.0000213 + Max gradient component = 2.535E-04 + RMS gradient = 1.119E-04 + Gradient time: CPU 5.90 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2010336817 -0.3902419218 -0.1652926549 + 2 C -0.1769895212 0.2282110756 -0.4793437264 + 3 N -1.1308732009 0.2784894545 0.6264249098 + 4 H 1.4076988117 -1.2624247655 -0.7846231941 + 5 H 1.2395065319 -0.7137285608 0.8749849253 + 6 H 2.0123822224 0.3194314740 -0.3177029366 + 7 H -0.6536222871 -0.3236735097 -1.2890373234 + 8 H -0.0534768689 1.2464069256 -0.8458083587 + 9 H -1.2926932807 -0.6534874258 0.9880073729 + 10 H -0.7489692358 0.8194147866 1.3927487267 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147507182 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 120.000 130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053762 0.071710 0.074984 0.080970 + 0.082764 0.115600 0.136725 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220114 0.282772 0.348020 0.348519 + 0.348719 0.349096 0.349695 0.368128 0.455119 0.455277 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01558194 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01444689 + Step Taken. Stepsize is 0.171947 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171947 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.293625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1908620978 -0.4142894874 -0.1508239957 + 2 C -0.1883351933 0.1919788237 -0.4828443217 + 3 N -1.1303913926 0.3010385297 0.6288523965 + 4 H 1.4613523155 -1.2108295017 -0.8431560433 + 5 H 1.2475032948 -0.7613475053 0.8809964591 + 6 H 1.9717217027 0.3315782551 -0.2890941079 + 7 H -0.6421108184 -0.3444239750 -1.3157452093 + 8 H -0.0643275116 1.2195615376 -0.8219065915 + 9 H -1.3167913312 -0.6155077345 1.0170869029 + 10 H -0.7254863107 0.8506385906 1.3769922515 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6471157266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542720 + N ( 3) 2.551040 1.461244 + H ( 4) 1.089479 2.195260 3.342109 + H ( 5) 1.090097 2.197846 2.616605 1.794566 + H ( 6) 1.088659 2.173217 3.235222 1.716532 1.757296 + H ( 7) 2.172950 1.089662 2.106300 2.323479 2.927480 2.888445 + H ( 8) 2.166869 1.089159 2.021108 2.869660 2.923145 2.284272 + H ( 9) 2.773595 2.043341 1.012684 3.396026 2.572041 3.662977 + H ( 10) 2.758017 2.044836 1.012779 3.736438 2.595611 3.212507 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738896 + H ( 9) 2.443519 2.884102 + H ( 10) 2.947195 2.325595 1.621345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.86E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0669147457 3.46E-02 + 2 -134.9296773609 1.34E-02 + 3 -135.0947962865 3.97E-03 + 4 -135.1167028842 2.86E-03 + 5 -135.1458878916 2.86E-04 + 6 -135.1461858043 5.83E-05 + 7 -135.1462005833 8.54E-06 + 8 -135.1462009311 3.03E-06 + 9 -135.1462009662 8.97E-07 + 10 -135.1462009703 1.11E-07 + 11 -135.1462009703 2.58E-08 + 12 -135.1462009701 5.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.19 s + SCF energy in the final basis set = -135.1462009701 + Total energy in the final basis set = -135.1462009701 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.473 -0.425 -0.391 -0.303 + -- Virtual -- + 0.067 0.105 0.112 0.114 0.138 0.152 0.200 0.228 + 0.256 0.305 0.315 0.346 0.369 0.385 0.410 0.450 + 0.465 0.472 0.505 0.509 0.522 0.528 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.825 0.851 0.892 + 0.943 0.950 0.971 0.992 1.019 1.052 1.078 1.100 + 1.104 1.130 1.146 1.157 1.224 1.234 1.290 1.317 + 1.328 1.335 1.348 1.369 1.390 1.408 1.443 1.530 + 1.545 1.558 1.595 1.628 1.692 1.720 1.801 1.848 + 2.200 2.238 2.284 2.383 2.404 2.492 2.515 2.533 + 2.585 2.629 2.681 2.684 2.789 2.819 2.830 2.883 + 2.889 2.940 2.961 2.972 2.992 3.014 3.061 3.066 + 3.089 3.110 3.158 3.192 3.231 3.254 3.298 3.306 + 3.329 3.344 3.362 3.402 3.424 3.432 3.480 3.492 + 3.510 3.532 3.560 3.585 3.623 3.645 3.652 3.673 + 3.735 3.747 3.810 3.868 3.872 3.882 3.895 3.919 + 3.950 3.957 3.983 4.011 4.038 4.082 4.102 4.107 + 4.163 4.187 4.200 4.268 4.279 4.302 4.341 4.352 + 4.426 4.441 4.463 4.592 4.706 4.721 4.783 4.826 + 4.846 4.896 4.940 4.958 4.985 5.014 5.036 5.087 + 5.148 5.210 5.274 5.294 5.347 5.375 5.408 5.450 + 5.521 5.584 5.665 5.721 5.752 5.773 5.842 5.870 + 6.039 6.069 6.143 6.718 11.519 12.713 13.651 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.506 + -0.476 -0.473 -0.425 -0.391 -0.303 + -- Virtual -- + 0.067 0.105 0.112 0.114 0.138 0.152 0.200 0.228 + 0.256 0.305 0.315 0.346 0.369 0.385 0.410 0.450 + 0.465 0.472 0.505 0.509 0.522 0.528 0.534 0.587 + 0.598 0.603 0.613 0.645 0.785 0.825 0.851 0.892 + 0.943 0.950 0.971 0.992 1.019 1.052 1.078 1.100 + 1.104 1.130 1.146 1.157 1.224 1.234 1.290 1.317 + 1.328 1.335 1.348 1.369 1.390 1.408 1.443 1.530 + 1.545 1.558 1.595 1.628 1.692 1.720 1.801 1.848 + 2.200 2.238 2.284 2.383 2.404 2.492 2.515 2.533 + 2.585 2.629 2.681 2.684 2.789 2.819 2.830 2.883 + 2.889 2.940 2.961 2.972 2.992 3.014 3.061 3.066 + 3.089 3.110 3.158 3.192 3.231 3.254 3.298 3.306 + 3.329 3.344 3.362 3.402 3.424 3.432 3.480 3.492 + 3.510 3.532 3.560 3.585 3.623 3.645 3.652 3.673 + 3.735 3.747 3.810 3.868 3.872 3.882 3.895 3.919 + 3.950 3.957 3.983 4.011 4.038 4.082 4.102 4.107 + 4.163 4.187 4.200 4.268 4.279 4.302 4.341 4.352 + 4.426 4.441 4.463 4.592 4.706 4.721 4.783 4.826 + 4.846 4.896 4.940 4.958 4.985 5.014 5.036 5.087 + 5.148 5.210 5.274 5.294 5.347 5.375 5.408 5.450 + 5.521 5.584 5.665 5.721 5.752 5.773 5.842 5.870 + 6.039 6.069 6.143 6.718 11.519 12.713 13.651 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335957 0.000000 + 2 C -0.118835 0.000000 + 3 N -0.423134 0.000000 + 4 H 0.101420 0.000000 + 5 H 0.104748 0.000000 + 6 H 0.102796 0.000000 + 7 H 0.114966 0.000000 + 8 H 0.113574 0.000000 + 9 H 0.168434 0.000000 + 10 H 0.171987 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0904 Y -0.5080 Z 0.4242 + Tot 1.2755 + Quadrupole Moments (Debye-Ang) + XX -24.4665 XY 2.0812 YY -20.1996 + XZ -0.2694 YZ 0.1505 ZZ -18.9861 + Octopole Moments (Debye-Ang^2) + XXX 3.6451 XXY -3.3142 XYY -0.8533 + YYY 0.7111 XXZ -0.8521 XYZ 0.8477 + YYZ 0.7654 XZZ -2.2367 YZZ 0.0555 + ZZZ 2.9465 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.1876 XXXY 26.9160 XXYY -35.9614 + XYYY 20.1246 YYYY -52.0103 XXXZ 18.6820 + XXYZ -2.9667 XYYZ 4.3443 YYYZ -2.4386 + XXZZ -37.5264 XYZZ 6.1130 YYZZ -17.9506 + XZZZ 15.7076 YZZZ -0.4688 ZZZZ -67.7438 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040927 -0.0032222 0.0033621 0.0026543 0.0013974 -0.0008850 + 2 -0.0060075 -0.0088453 0.0071012 0.0045102 0.0026438 -0.0017388 + 3 0.0074941 -0.0050312 0.0014910 -0.0040354 0.0023625 -0.0033267 + 7 8 9 10 + 1 0.0037194 -0.0027435 0.0003964 -0.0005862 + 2 0.0011814 0.0009779 0.0001891 -0.0000121 + 3 -0.0035757 0.0046910 -0.0009621 0.0008924 + Max gradient component = 8.845E-03 + RMS gradient = 3.745E-03 + Gradient time: CPU 5.94 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1908620978 -0.4142894874 -0.1508239957 + 2 C -0.1883351933 0.1919788237 -0.4828443217 + 3 N -1.1303913926 0.3010385297 0.6288523965 + 4 H 1.4613523155 -1.2108295017 -0.8431560433 + 5 H 1.2475032948 -0.7613475053 0.8809964591 + 6 H 1.9717217027 0.3315782551 -0.2890941079 + 7 H -0.6421108184 -0.3444239750 -1.3157452093 + 8 H -0.0643275116 1.2195615376 -0.8219065915 + 9 H -1.3167913312 -0.6155077345 1.0170869029 + 10 H -0.7254863107 0.8506385906 1.3769922515 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146200970 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 129.852 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954579 0.045008 0.064620 0.071711 0.075603 0.080985 + 0.082764 0.115600 0.147714 0.160000 0.164684 0.220125 + 0.282778 0.348318 0.348648 0.348722 0.349257 0.351050 + 0.368183 0.455158 0.455442 1.050617 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00006152 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078129 + Step Taken. Stepsize is 0.091791 + + Maximum Tolerance Cnvgd? + Gradient 0.008843 0.000300 NO + Displacement 0.067511 0.001200 NO + Energy change 0.001306 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077999 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1926292731 -0.4103186876 -0.1532531768 + 2 C -0.1883155610 0.1936368303 -0.4829214069 + 3 N -1.1309800250 0.2986106327 0.6292102695 + 4 H 1.4678348033 -1.2033029913 -0.8479160896 + 5 H 1.2380433562 -0.7719975826 0.8723702201 + 6 H 1.9764633627 0.3382149130 -0.2711635853 + 7 H -0.6581518958 -0.3472407500 -1.3030122855 + 8 H -0.0548751977 1.2155158304 -0.8384228698 + 9 H -1.3168651925 -0.6160948327 1.0233314805 + 10 H -0.7217860702 0.8513741706 1.3721351843 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6320621448 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.542871 + N ( 3) 2.552252 1.461668 + H ( 4) 1.089550 2.197156 3.345368 + H ( 5) 1.088475 2.191749 2.611054 1.788355 + H ( 6) 1.090230 2.179911 3.235498 1.722679 1.756561 + H ( 7) 2.179751 1.088965 2.091453 2.336616 2.916893 2.911316 + H ( 8) 2.160801 1.090149 2.037809 2.858220 2.923809 2.284245 + H ( 9) 2.779255 2.048923 1.013198 3.406015 2.564109 3.665029 + H ( 10) 2.753845 2.039226 1.012386 3.734269 2.593460 3.200674 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738388 + H ( 9) 2.432707 2.900611 + H ( 10) 2.932088 2.337506 1.621496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0654658685 3.46E-02 + 2 -134.9301259507 1.34E-02 + 3 -135.0953715791 3.97E-03 + 4 -135.1172988350 2.86E-03 + 5 -135.1464664841 2.87E-04 + 6 -135.1467659341 5.83E-05 + 7 -135.1467806929 8.55E-06 + 8 -135.1467810410 3.06E-06 + 9 -135.1467810766 8.95E-07 + 10 -135.1467810807 1.11E-07 + 11 -135.1467810807 2.58E-08 + 12 -135.1467810805 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.03 s + SCF energy in the final basis set = -135.1467810805 + Total energy in the final basis set = -135.1467810805 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.821 -0.696 -0.568 -0.505 + -0.477 -0.474 -0.424 -0.392 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.138 0.152 0.199 0.228 + 0.256 0.305 0.317 0.346 0.368 0.384 0.411 0.451 + 0.465 0.472 0.506 0.510 0.521 0.527 0.534 0.588 + 0.598 0.603 0.613 0.645 0.785 0.822 0.853 0.890 + 0.942 0.951 0.971 0.993 1.019 1.052 1.079 1.100 + 1.104 1.131 1.150 1.155 1.225 1.237 1.290 1.316 + 1.327 1.335 1.346 1.368 1.389 1.406 1.443 1.529 + 1.545 1.558 1.596 1.628 1.692 1.720 1.805 1.848 + 2.203 2.239 2.285 2.380 2.402 2.493 2.516 2.532 + 2.587 2.630 2.680 2.682 2.791 2.818 2.831 2.881 + 2.889 2.940 2.961 2.973 2.993 3.014 3.059 3.063 + 3.089 3.109 3.156 3.194 3.232 3.254 3.304 3.306 + 3.324 3.345 3.362 3.402 3.425 3.432 3.479 3.489 + 3.511 3.535 3.558 3.586 3.626 3.643 3.652 3.675 + 3.735 3.747 3.809 3.869 3.872 3.880 3.896 3.922 + 3.949 3.958 3.981 4.012 4.042 4.082 4.099 4.110 + 4.166 4.182 4.199 4.266 4.282 4.303 4.341 4.352 + 4.432 4.438 4.462 4.593 4.708 4.720 4.788 4.823 + 4.845 4.896 4.936 4.958 4.984 5.016 5.035 5.084 + 5.146 5.214 5.276 5.297 5.346 5.374 5.402 5.445 + 5.520 5.581 5.665 5.728 5.749 5.778 5.836 5.869 + 6.040 6.068 6.139 6.718 11.518 12.713 13.641 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.983 -0.821 -0.696 -0.568 -0.505 + -0.477 -0.474 -0.424 -0.392 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.114 0.138 0.152 0.199 0.228 + 0.256 0.305 0.317 0.346 0.368 0.384 0.411 0.451 + 0.465 0.472 0.506 0.510 0.521 0.527 0.534 0.588 + 0.598 0.603 0.613 0.645 0.785 0.822 0.853 0.890 + 0.942 0.951 0.971 0.993 1.019 1.052 1.079 1.100 + 1.104 1.131 1.150 1.155 1.225 1.237 1.290 1.316 + 1.327 1.335 1.346 1.368 1.389 1.406 1.443 1.529 + 1.545 1.558 1.596 1.628 1.692 1.720 1.805 1.848 + 2.203 2.239 2.285 2.380 2.402 2.493 2.516 2.532 + 2.587 2.630 2.680 2.682 2.791 2.818 2.831 2.881 + 2.889 2.940 2.961 2.973 2.993 3.014 3.059 3.063 + 3.089 3.109 3.156 3.194 3.232 3.254 3.304 3.306 + 3.324 3.345 3.362 3.402 3.425 3.432 3.479 3.489 + 3.511 3.535 3.558 3.586 3.626 3.643 3.652 3.675 + 3.735 3.747 3.809 3.869 3.872 3.880 3.896 3.922 + 3.949 3.958 3.981 4.012 4.042 4.082 4.099 4.110 + 4.166 4.182 4.199 4.266 4.282 4.303 4.341 4.352 + 4.432 4.438 4.462 4.593 4.708 4.720 4.788 4.823 + 4.845 4.896 4.936 4.958 4.984 5.016 5.035 5.084 + 5.146 5.214 5.276 5.297 5.346 5.374 5.402 5.445 + 5.520 5.581 5.665 5.728 5.749 5.778 5.836 5.869 + 6.040 6.068 6.139 6.718 11.518 12.713 13.641 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335715 0.000000 + 2 C -0.117767 0.000000 + 3 N -0.422981 0.000000 + 4 H 0.101795 0.000000 + 5 H 0.104341 0.000000 + 6 H 0.102433 0.000000 + 7 H 0.114673 0.000000 + 8 H 0.112929 0.000000 + 9 H 0.169458 0.000000 + 10 H 0.170833 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0912 Y -0.5109 Z 0.4259 + Tot 1.2779 + Quadrupole Moments (Debye-Ang) + XX -24.4422 XY 2.1080 YY -20.1857 + XZ -0.2655 YZ 0.1124 ZZ -19.0264 + Octopole Moments (Debye-Ang^2) + XXX 3.6306 XXY -3.3387 XYY -0.8250 + YYY 0.6305 XXZ -0.8465 XYZ 0.8729 + YYZ 0.7698 XZZ -2.2730 YZZ 0.0345 + ZZZ 2.9708 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.3450 XXXY 26.7953 XXYY -35.9400 + XYYY 19.9596 YYYY -51.8529 XXXZ 18.7642 + XXYZ -2.9330 XYYZ 4.3546 YYYZ -2.4145 + XXZZ -37.5975 XYZZ 6.1262 YYZZ -17.8927 + XZZZ 15.7285 YZZZ -0.5363 ZZZZ -67.8933 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0037995 -0.0024087 0.0015505 0.0024637 0.0010364 0.0002215 + 2 -0.0053839 -0.0069786 0.0040223 0.0038511 0.0028580 -0.0010576 + 3 0.0070525 -0.0036317 0.0010079 -0.0033385 0.0011621 -0.0028505 + 7 8 9 10 + 1 0.0018749 -0.0006627 -0.0003107 0.0000345 + 2 0.0016736 0.0011663 0.0000087 -0.0001599 + 3 -0.0022468 0.0030074 0.0000219 -0.0001843 + Max gradient component = 7.052E-03 + RMS gradient = 2.914E-03 + Gradient time: CPU 6.00 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1926292731 -0.4103186876 -0.1532531768 + 2 C -0.1883155610 0.1936368303 -0.4829214069 + 3 N -1.1309800250 0.2986106327 0.6292102695 + 4 H 1.4678348033 -1.2033029913 -0.8479160896 + 5 H 1.2380433562 -0.7719975826 0.8723702201 + 6 H 1.9764633627 0.3382149130 -0.2711635853 + 7 H -0.6581518958 -0.3472407500 -1.3030122855 + 8 H -0.0548751977 1.2155158304 -0.8384228698 + 9 H -1.3168651925 -0.6160948327 1.0233314805 + 10 H -0.7217860702 0.8513741706 1.3721351843 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.146781081 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937041 0.018952 0.045022 0.071707 0.074505 0.081008 + 0.082842 0.115599 0.145823 0.159969 0.160000 0.207648 + 0.221582 0.283295 0.348382 0.348717 0.348722 0.349370 + 0.360412 0.371060 0.455188 0.458741 1.076702 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00136938 + Step Taken. Stepsize is 0.258651 + + Maximum Tolerance Cnvgd? + Gradient 0.003920 0.000300 NO + Displacement 0.189335 0.001200 NO + Energy change -0.000580 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212623 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1962385687 -0.3992609587 -0.1612361232 + 2 C -0.1859307450 0.2032798033 -0.4839679443 + 3 N -1.1255221018 0.2993333280 0.6310408526 + 4 H 1.4729079816 -1.1878480840 -0.8605594170 + 5 H 1.2062118760 -0.8127934145 0.8445571157 + 6 H 1.9861625871 0.3520934625 -0.2157555004 + 7 H -0.6812452424 -0.3635115213 -1.2703021555 + 8 H -0.0514577341 1.2089195908 -0.8833522042 + 9 H -1.2873639150 -0.6175269724 1.0304285098 + 10 H -0.7260044220 0.8657122992 1.3695046069 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6675382360 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541948 + N ( 3) 2.550747 1.461268 + H ( 4) 1.089710 2.197454 3.344909 + H ( 5) 1.087533 2.176108 2.592180 1.766130 + H ( 6) 1.091552 2.193644 3.225280 1.746603 1.757711 + H ( 7) 2.180883 1.088536 2.062002 2.342605 2.870014 2.956218 + H ( 8) 2.159732 1.090368 2.067450 2.840547 2.941892 2.309055 + H ( 9) 2.763329 2.044572 1.013082 3.394142 2.508106 3.634434 + H ( 10) 2.763755 2.041043 1.012782 3.745065 2.612740 3.183191 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737499 + H ( 9) 2.392753 2.919919 + H ( 10) 2.912314 2.376588 1.621757 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17808 function pairs ( 22309 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0663625519 3.46E-02 + 2 -134.9309539615 1.34E-02 + 3 -135.0962118996 3.97E-03 + 4 -135.1181929180 2.86E-03 + 5 -135.1473357517 2.88E-04 + 6 -135.1476381774 5.82E-05 + 7 -135.1476529020 8.54E-06 + 8 -135.1476532490 3.10E-06 + 9 -135.1476532858 8.92E-07 + 10 -135.1476532898 1.09E-07 + 11 -135.1476532898 2.55E-08 + 12 -135.1476532896 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.45 s + SCF energy in the final basis set = -135.1476532896 + Total energy in the final basis set = -135.1476532896 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.153 0.196 0.229 + 0.257 0.304 0.320 0.341 0.367 0.383 0.413 0.451 + 0.466 0.474 0.508 0.510 0.522 0.528 0.533 0.587 + 0.598 0.604 0.612 0.646 0.784 0.812 0.859 0.883 + 0.941 0.955 0.971 0.997 1.018 1.047 1.085 1.099 + 1.105 1.133 1.154 1.159 1.228 1.241 1.292 1.312 + 1.323 1.335 1.341 1.368 1.385 1.405 1.446 1.521 + 1.553 1.559 1.596 1.627 1.691 1.719 1.814 1.847 + 2.208 2.240 2.287 2.378 2.399 2.497 2.512 2.532 + 2.592 2.632 2.676 2.682 2.800 2.816 2.837 2.873 + 2.892 2.941 2.959 2.975 3.003 3.012 3.052 3.055 + 3.093 3.109 3.151 3.199 3.230 3.255 3.307 3.315 + 3.320 3.346 3.364 3.398 3.428 3.435 3.480 3.482 + 3.506 3.544 3.556 3.587 3.636 3.637 3.652 3.684 + 3.738 3.751 3.803 3.862 3.873 3.880 3.898 3.935 + 3.945 3.960 3.982 4.014 4.057 4.083 4.091 4.118 + 4.156 4.175 4.203 4.262 4.287 4.307 4.342 4.346 + 4.430 4.445 4.459 4.607 4.708 4.715 4.801 4.818 + 4.840 4.897 4.931 4.956 4.979 5.023 5.047 5.085 + 5.143 5.231 5.277 5.307 5.344 5.372 5.384 5.433 + 5.517 5.576 5.668 5.738 5.744 5.793 5.824 5.869 + 6.045 6.069 6.133 6.720 11.537 12.733 13.602 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.820 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.422 -0.394 -0.304 + -- Virtual -- + 0.067 0.106 0.112 0.115 0.139 0.153 0.196 0.229 + 0.257 0.304 0.320 0.341 0.367 0.383 0.413 0.451 + 0.466 0.474 0.508 0.510 0.522 0.528 0.533 0.587 + 0.598 0.604 0.612 0.646 0.784 0.812 0.859 0.883 + 0.941 0.955 0.971 0.997 1.018 1.047 1.085 1.099 + 1.105 1.133 1.154 1.159 1.228 1.241 1.292 1.312 + 1.323 1.335 1.341 1.368 1.385 1.405 1.446 1.521 + 1.553 1.559 1.596 1.627 1.691 1.719 1.814 1.847 + 2.208 2.240 2.287 2.378 2.399 2.497 2.512 2.532 + 2.592 2.632 2.676 2.682 2.800 2.816 2.837 2.873 + 2.892 2.941 2.959 2.975 3.003 3.012 3.052 3.055 + 3.093 3.109 3.151 3.199 3.230 3.255 3.307 3.315 + 3.320 3.346 3.364 3.398 3.428 3.435 3.480 3.482 + 3.506 3.544 3.556 3.587 3.636 3.637 3.652 3.684 + 3.738 3.751 3.803 3.862 3.873 3.880 3.898 3.935 + 3.945 3.960 3.982 4.014 4.057 4.083 4.091 4.118 + 4.156 4.175 4.203 4.262 4.287 4.307 4.342 4.346 + 4.430 4.445 4.459 4.607 4.708 4.715 4.801 4.818 + 4.840 4.897 4.931 4.956 4.979 5.023 5.047 5.085 + 5.143 5.231 5.277 5.307 5.344 5.372 5.384 5.433 + 5.517 5.576 5.668 5.738 5.744 5.793 5.824 5.869 + 6.045 6.069 6.133 6.720 11.537 12.733 13.602 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334248 0.000000 + 2 C -0.114871 0.000000 + 3 N -0.422491 0.000000 + 4 H 0.102324 0.000000 + 5 H 0.101196 0.000000 + 6 H 0.103321 0.000000 + 7 H 0.112715 0.000000 + 8 H 0.112123 0.000000 + 9 H 0.170301 0.000000 + 10 H 0.169630 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0973 Y -0.5034 Z 0.4327 + Tot 1.2825 + Quadrupole Moments (Debye-Ang) + XX -24.4864 XY 2.0858 YY -20.0577 + XZ -0.2384 YZ 0.0708 ZZ -19.1297 + Octopole Moments (Debye-Ang^2) + XXX 3.6252 XXY -3.2629 XYY -0.8370 + YYY 0.2920 XXZ -0.8254 XYZ 0.8544 + YYZ 0.8305 XZZ -2.4182 YZZ 0.0193 + ZZZ 3.0865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.0021 XXXY 26.5472 XXYY -35.7227 + XYYY 19.5829 YYYY -51.6809 XXXZ 19.1843 + XXYZ -2.7322 XYYZ 4.3616 YYYZ -2.3799 + XXZZ -37.8124 XYZZ 6.0711 YYZZ -17.7169 + XZZZ 15.6312 YZZZ -0.6325 ZZZZ -68.2923 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018278 -0.0005817 -0.0007471 0.0009877 0.0002214 0.0011424 + 2 -0.0022417 -0.0019827 -0.0011127 0.0009180 0.0019341 0.0002210 + 3 0.0031938 -0.0001639 -0.0004179 -0.0007751 -0.0004558 -0.0013026 + 7 8 9 10 + 1 -0.0008041 0.0015141 -0.0002204 0.0003156 + 2 0.0016140 0.0005641 -0.0000215 0.0001075 + 3 0.0000070 0.0001318 0.0002918 -0.0005092 + Max gradient component = 3.194E-03 + RMS gradient = 1.165E-03 + Gradient time: CPU 5.93 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1962385687 -0.3992609587 -0.1612361232 + 2 C -0.1859307450 0.2032798033 -0.4839679443 + 3 N -1.1255221018 0.2993333280 0.6310408526 + 4 H 1.4729079816 -1.1878480840 -0.8605594170 + 5 H 1.2062118760 -0.8127934145 0.8445571157 + 6 H 1.9861625871 0.3520934625 -0.2157555004 + 7 H -0.6812452424 -0.3635115213 -1.2703021555 + 8 H -0.0514577341 1.2089195908 -0.8833522042 + 9 H -1.2873639150 -0.6175269724 1.0304285098 + 10 H -0.7260044220 0.8657122992 1.3695046069 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147653290 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 129.999 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.907991 0.013068 0.045052 0.071716 0.074383 0.081020 + 0.082832 0.115653 0.151936 0.159995 0.160000 0.160525 + 0.215168 0.223561 0.283296 0.348394 0.348717 0.348770 + 0.349392 0.365085 0.372489 0.455193 0.458802 1.123776 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000446 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00032481 + Step Taken. Stepsize is 0.137443 + + Maximum Tolerance Cnvgd? + Gradient 0.003434 0.000300 NO + Displacement 0.095918 0.001200 NO + Energy change -0.000872 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.120582 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1982835384 -0.3932517661 -0.1660693437 + 2 C -0.1839570417 0.2094100352 -0.4852738148 + 3 N -1.1210259860 0.3019853469 0.6326124369 + 4 H 1.4712350103 -1.1796017317 -0.8691167994 + 5 H 1.1893883388 -0.8394793922 0.8272299264 + 6 H 1.9899362832 0.3565130450 -0.1834293548 + 7 H -0.6791832068 -0.3776364556 -1.2574058811 + 8 H -0.0619065141 1.2081812021 -0.9034073475 + 9 H -1.2689736773 -0.6151510744 1.0366315736 + 10 H -0.7297998918 0.8774283237 1.3685863449 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6833285794 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541325 + N ( 3) 2.549597 1.461622 + H ( 4) 1.089552 2.194618 3.342171 + H ( 5) 1.088964 2.170003 2.584344 1.752916 + H ( 6) 1.090487 2.199673 3.216673 1.760360 1.758609 + H ( 7) 2.171668 1.089064 2.056521 2.327706 2.837352 2.969276 + H ( 8) 2.167103 1.089622 2.074194 2.837817 2.958675 2.335330 + H ( 9) 2.753741 2.042880 1.013045 3.385148 2.477441 3.612918 + H ( 10) 2.772598 2.044747 1.012843 3.752765 2.631373 3.174440 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738149 + H ( 9) 2.380520 2.923235 + H ( 10) 2.910942 2.391116 1.621325 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.99E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0666041018 3.46E-02 + 2 -134.9311714605 1.34E-02 + 3 -135.0964202237 3.97E-03 + 4 -135.1183968142 2.86E-03 + 5 -135.1475363862 2.89E-04 + 6 -135.1478405866 5.82E-05 + 7 -135.1478553111 8.53E-06 + 8 -135.1478556578 3.10E-06 + 9 -135.1478556948 8.93E-07 + 10 -135.1478556988 1.09E-07 + 11 -135.1478556988 2.58E-08 + 12 -135.1478556986 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.49 s + SCF energy in the final basis set = -135.1478556986 + Total energy in the final basis set = -135.1478556986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.339 0.366 0.382 0.415 0.452 + 0.466 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.599 0.604 0.611 0.647 0.783 0.806 0.862 0.880 + 0.939 0.956 0.972 1.000 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.164 1.229 1.242 1.292 1.309 + 1.318 1.335 1.340 1.368 1.383 1.406 1.450 1.516 + 1.556 1.562 1.596 1.626 1.690 1.720 1.818 1.846 + 2.208 2.240 2.289 2.378 2.399 2.499 2.504 2.536 + 2.593 2.633 2.674 2.682 2.807 2.814 2.840 2.868 + 2.892 2.942 2.956 2.976 3.007 3.013 3.048 3.053 + 3.094 3.110 3.149 3.200 3.228 3.253 3.308 3.315 + 3.324 3.345 3.364 3.397 3.429 3.439 3.479 3.481 + 3.505 3.544 3.558 3.585 3.634 3.640 3.655 3.689 + 3.737 3.757 3.798 3.857 3.870 3.881 3.899 3.941 + 3.943 3.963 3.984 4.016 4.066 4.082 4.090 4.120 + 4.150 4.172 4.205 4.258 4.287 4.310 4.340 4.347 + 4.427 4.448 4.457 4.617 4.705 4.711 4.806 4.820 + 4.836 4.896 4.931 4.952 4.974 5.029 5.057 5.084 + 5.142 5.237 5.276 5.311 5.340 5.373 5.382 5.427 + 5.516 5.573 5.669 5.736 5.745 5.799 5.821 5.869 + 6.045 6.071 6.131 6.722 11.553 12.742 13.575 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.480 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.339 0.366 0.382 0.415 0.452 + 0.466 0.475 0.508 0.510 0.522 0.529 0.533 0.587 + 0.599 0.604 0.611 0.647 0.783 0.806 0.862 0.880 + 0.939 0.956 0.972 1.000 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.164 1.229 1.242 1.292 1.309 + 1.318 1.335 1.340 1.368 1.383 1.406 1.450 1.516 + 1.556 1.562 1.596 1.626 1.690 1.720 1.818 1.846 + 2.208 2.240 2.289 2.378 2.399 2.499 2.504 2.536 + 2.593 2.633 2.674 2.682 2.807 2.814 2.840 2.868 + 2.892 2.942 2.956 2.976 3.007 3.013 3.048 3.053 + 3.094 3.110 3.149 3.200 3.228 3.253 3.308 3.315 + 3.324 3.345 3.364 3.397 3.429 3.439 3.479 3.481 + 3.505 3.544 3.558 3.585 3.634 3.640 3.655 3.689 + 3.737 3.757 3.798 3.857 3.870 3.881 3.899 3.941 + 3.943 3.963 3.984 4.016 4.066 4.082 4.090 4.120 + 4.150 4.172 4.205 4.258 4.287 4.310 4.340 4.347 + 4.427 4.448 4.457 4.617 4.705 4.711 4.806 4.820 + 4.836 4.896 4.931 4.952 4.974 5.029 5.057 5.084 + 5.142 5.237 5.276 5.311 5.340 5.373 5.382 5.427 + 5.516 5.573 5.669 5.736 5.745 5.799 5.821 5.869 + 6.045 6.071 6.131 6.722 11.553 12.742 13.575 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333319 0.000000 + 2 C -0.113521 0.000000 + 3 N -0.422569 0.000000 + 4 H 0.102337 0.000000 + 5 H 0.098835 0.000000 + 6 H 0.104645 0.000000 + 7 H 0.111270 0.000000 + 8 H 0.112509 0.000000 + 9 H 0.170202 0.000000 + 10 H 0.169611 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0995 Y -0.4946 Z 0.4362 + Tot 1.2821 + Quadrupole Moments (Debye-Ang) + XX -24.5373 XY 2.0482 YY -19.9683 + XZ -0.2236 YZ 0.0696 ZZ -19.1719 + Octopole Moments (Debye-Ang^2) + XXX 3.5981 XXY -3.1995 XYY -0.8700 + YYY 0.1009 XXZ -0.7621 XYZ 0.8458 + YYZ 0.8656 XZZ -2.5151 YZZ 0.0008 + ZZZ 3.1502 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.6012 XXXY 26.5087 XXYY -35.6043 + XYYY 19.4341 YYYY -51.6765 XXXZ 19.4523 + XXYZ -2.6361 XYYZ 4.3938 YYYZ -2.3991 + XXZZ -37.9298 XYZZ 6.0478 YYZZ -17.6367 + XZZZ 15.5566 YZZZ -0.6885 ZZZZ -68.5500 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000591 0.0004479 -0.0010122 -0.0002793 -0.0000583 0.0006447 + 2 0.0000704 0.0011536 -0.0022439 -0.0008318 0.0006535 0.0003389 + 3 0.0000846 0.0006351 -0.0004991 0.0007756 -0.0003806 -0.0004504 + 7 8 9 10 + 1 -0.0007370 0.0010693 -0.0000514 0.0000355 + 2 0.0006985 0.0000865 -0.0000395 0.0001138 + 3 0.0003190 -0.0004807 0.0003401 -0.0003436 + Max gradient component = 2.244E-03 + RMS gradient = 6.759E-04 + Gradient time: CPU 5.94 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1982835384 -0.3932517661 -0.1660693437 + 2 C -0.1839570417 0.2094100352 -0.4852738148 + 3 N -1.1210259860 0.3019853469 0.6326124369 + 4 H 1.4712350103 -1.1796017317 -0.8691167994 + 5 H 1.1893883388 -0.8394793922 0.8272299264 + 6 H 1.9899362832 0.3565130450 -0.1834293548 + 7 H -0.6791832068 -0.3776364556 -1.2574058811 + 8 H -0.0619065141 1.2081812021 -0.9034073475 + 9 H -1.2689736773 -0.6151510744 1.0366315736 + 10 H -0.7297998918 0.8774283237 1.3685863449 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147855699 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874291 0.011944 0.045057 0.071705 0.073935 0.080983 + 0.082953 0.115644 0.144097 0.159794 0.159997 0.160000 + 0.160270 0.197468 0.221544 0.283134 0.348387 0.348702 + 0.348726 0.349380 0.355400 0.369936 0.455191 0.458018 + 1.166656 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000292 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00006052 + Step Taken. Stepsize is 0.044042 + + Maximum Tolerance Cnvgd? + Gradient 0.002736 0.000300 NO + Displacement 0.026911 0.001200 NO + Energy change -0.000202 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042800 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992551697 -0.3913838259 -0.1681560699 + 2 C -0.1833150981 0.2110675195 -0.4854718325 + 3 N -1.1193304919 0.3041928524 0.6330397797 + 4 H 1.4695678366 -1.1775280047 -0.8722694191 + 5 H 1.1851687897 -0.8486355143 0.8211666864 + 6 H 1.9910197765 0.3568667841 -0.1725387901 + 7 H -0.6738146557 -0.3843200901 -1.2548285418 + 8 H -0.0703404420 1.2089139664 -0.9068814687 + 9 H -1.2640005735 -0.6128734914 1.0380008240 + 10 H -0.7302134582 0.8820973367 1.3682965725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6914771567 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541148 + N ( 3) 2.549820 1.461460 + H ( 4) 1.089434 2.193133 3.341234 + H ( 5) 1.089971 2.168645 2.583626 1.748365 + H ( 6) 1.089399 2.201571 3.213411 1.765192 1.757863 + H ( 7) 2.165479 1.089489 2.058296 2.317244 2.825095 2.970194 + H ( 8) 2.172220 1.089058 2.071294 2.840356 2.965799 2.348287 + H ( 9) 2.751636 2.041502 1.012884 3.382361 2.470027 3.605684 + H ( 10) 2.775840 2.045932 1.012911 3.755160 2.638840 3.170986 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738863 + H ( 9) 2.378576 2.919983 + H ( 10) 2.913379 2.391375 1.621407 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0673304907 3.47E-02 + 2 -134.9312546365 1.34E-02 + 3 -135.0964699974 3.97E-03 + 4 -135.1184389237 2.86E-03 + 5 -135.1475686817 2.89E-04 + 6 -135.1478733583 5.81E-05 + 7 -135.1478880687 8.52E-06 + 8 -135.1478884152 3.11E-06 + 9 -135.1478884523 8.92E-07 + 10 -135.1478884563 1.10E-07 + 11 -135.1478884563 2.62E-08 + 12 -135.1478884561 5.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.48 s + SCF energy in the final basis set = -135.1478884561 + Total energy in the final basis set = -135.1478884561 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.321 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.879 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.634 2.674 2.681 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.013 3.047 3.052 + 3.094 3.111 3.149 3.201 3.227 3.252 3.310 3.316 + 3.325 3.345 3.364 3.398 3.429 3.440 3.479 3.482 + 3.505 3.543 3.558 3.585 3.634 3.641 3.656 3.691 + 3.736 3.759 3.796 3.856 3.869 3.882 3.899 3.940 + 3.944 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.150 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.622 4.704 4.710 4.807 4.822 + 4.834 4.896 4.931 4.951 4.973 5.032 5.060 5.084 + 5.142 5.239 5.276 5.313 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.802 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.747 13.568 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.420 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.321 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.879 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.634 2.674 2.681 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.013 3.047 3.052 + 3.094 3.111 3.149 3.201 3.227 3.252 3.310 3.316 + 3.325 3.345 3.364 3.398 3.429 3.440 3.479 3.482 + 3.505 3.543 3.558 3.585 3.634 3.641 3.656 3.691 + 3.736 3.759 3.796 3.856 3.869 3.882 3.899 3.940 + 3.944 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.150 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.622 4.704 4.710 4.807 4.822 + 4.834 4.896 4.931 4.951 4.973 5.032 5.060 5.084 + 5.142 5.239 5.276 5.313 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.802 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.747 13.568 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333129 0.000000 + 2 C -0.113234 0.000000 + 3 N -0.422522 0.000000 + 4 H 0.102289 0.000000 + 5 H 0.097898 0.000000 + 6 H 0.105413 0.000000 + 7 H 0.110683 0.000000 + 8 H 0.112843 0.000000 + 9 H 0.169947 0.000000 + 10 H 0.169813 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0991 Y -0.4927 Z 0.4385 + Tot 1.2818 + Quadrupole Moments (Debye-Ang) + XX -24.5548 XY 2.0320 YY -19.9365 + XZ -0.2153 YZ 0.0803 ZZ -19.1871 + Octopole Moments (Debye-Ang^2) + XXX 3.5759 XXY -3.1852 XYY -0.8841 + YYY 0.0345 XXZ -0.7220 XYZ 0.8490 + YYZ 0.8745 XZZ -2.5464 YZZ -0.0110 + ZZZ 3.1731 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.4256 XXXY 26.5598 XXYY -35.5819 + XYYY 19.4239 YYYY -51.7064 XXXZ 19.5425 + XXYZ -2.6222 XYYZ 4.4182 YYYZ -2.4344 + XXZZ -37.9744 XYZZ 6.0477 YYZZ -17.6180 + XZZZ 15.5393 YZZZ -0.7176 ZZZZ -68.6168 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008120 0.0006884 -0.0008550 -0.0008102 -0.0000509 0.0001223 + 2 0.0010563 0.0019581 -0.0019289 -0.0014712 0.0000820 0.0000829 + 3 -0.0014172 0.0008819 -0.0004737 0.0013212 -0.0001255 -0.0000431 + 7 8 9 10 + 1 -0.0001781 0.0002660 0.0000940 -0.0000885 + 2 0.0000859 -0.0000435 0.0000241 0.0001542 + 3 0.0000801 -0.0001533 0.0001172 -0.0001876 + Max gradient component = 1.958E-03 + RMS gradient = 7.830E-04 + Gradient time: CPU 5.82 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992551697 -0.3913838259 -0.1681560699 + 2 C -0.1833150981 0.2110675195 -0.4854718325 + 3 N -1.1193304919 0.3041928524 0.6330397797 + 4 H 1.4695678366 -1.1775280047 -0.8722694191 + 5 H 1.1851687897 -0.8486355143 0.8211666864 + 6 H 1.9910197765 0.3568667841 -0.1725387901 + 7 H -0.6738146557 -0.3843200901 -1.2548285418 + 8 H -0.0703404420 1.2089139664 -0.9068814687 + 9 H -1.2640005735 -0.6128734914 1.0380008240 + 10 H -0.7302134582 0.8820973367 1.3682965725 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147888456 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012896 0.042770 0.071537 0.072452 0.080954 0.082823 + 0.115592 0.134203 0.159414 0.159998 0.160039 0.160340 + 0.190760 0.221483 0.283006 0.347246 0.348545 0.348723 + 0.349332 0.351438 0.369294 0.455205 0.457693 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000401 + Step Taken. Stepsize is 0.008265 + + Maximum Tolerance Cnvgd? + Gradient 0.000307 0.000300 NO + Displacement 0.005612 0.001200 NO + Energy change -0.000033 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006875 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1993460993 -0.3911716510 -0.1684274353 + 2 C -0.1833141033 0.2109106904 -0.4856206348 + 3 N -1.1188185562 0.3048678351 0.6331625951 + 4 H 1.4690736093 -1.1777617377 -0.8721572755 + 5 H 1.1853541773 -0.8483737283 0.8212730163 + 6 H 1.9908819692 0.3569662749 -0.1722724620 + 7 H -0.6723743062 -0.3852833370 -1.2553718658 + 8 H -0.0719796153 1.2090530783 -0.9065467938 + 9 H -1.2653534984 -0.6122430713 1.0372780196 + 10 H -0.7288189226 0.8814331796 1.3690405766 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6940268264 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541059 + N ( 3) 2.549687 1.461394 + H ( 4) 1.089363 2.192762 3.340863 + H ( 5) 1.090292 2.168711 2.583518 1.748342 + H ( 6) 1.089153 2.201510 3.212737 1.765648 1.757513 + H ( 7) 2.164445 1.089561 2.059656 2.315313 2.824546 2.969339 + H ( 8) 2.172972 1.088973 2.069813 2.841287 2.966354 2.349598 + H ( 9) 2.752697 2.041473 1.012854 3.382728 2.471515 3.606307 + H ( 10) 2.775095 2.046202 1.012938 3.754195 2.637487 3.169777 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738983 + H ( 9) 2.378945 2.918855 + H ( 10) 2.914669 2.391040 1.621421 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0675277955 3.47E-02 + 2 -134.9312762492 1.34E-02 + 3 -135.0964735620 3.97E-03 + 4 -135.1184396994 2.86E-03 + 5 -135.1475714951 2.89E-04 + 6 -135.1478760582 5.81E-05 + 7 -135.1478907692 8.52E-06 + 8 -135.1478911158 3.11E-06 + 9 -135.1478911528 8.92E-07 + 10 -135.1478911568 1.10E-07 + 11 -135.1478911568 2.63E-08 + 12 -135.1478911566 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.27 s + SCF energy in the final basis set = -135.1478911566 + Total energy in the final basis set = -135.1478911566 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.440 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.796 3.855 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.570 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.303 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.783 0.805 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.089 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.317 1.335 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.625 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.814 2.841 2.867 + 2.891 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.440 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.796 3.855 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.426 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.570 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333159 0.000000 + 2 C -0.113189 0.000000 + 3 N -0.422556 0.000000 + 4 H 0.102265 0.000000 + 5 H 0.097790 0.000000 + 6 H 0.105566 0.000000 + 7 H 0.110633 0.000000 + 8 H 0.112880 0.000000 + 9 H 0.169892 0.000000 + 10 H 0.169876 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0975 Y -0.4951 Z 0.4382 + Tot 1.2813 + Quadrupole Moments (Debye-Ang) + XX -24.5512 XY 2.0364 YY -19.9397 + XZ -0.2126 YZ 0.0832 ZZ -19.1864 + Octopole Moments (Debye-Ang^2) + XXX 3.5496 XXY -3.1954 XYY -0.8815 + YYY 0.0205 XXZ -0.7134 XYZ 0.8550 + YYZ 0.8691 XZZ -2.5483 YZZ -0.0142 + ZZZ 3.1782 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.3497 XXXY 26.5853 XXYY -35.5839 + XYYY 19.4336 YYYY -51.7125 XXXZ 19.5377 + XXYZ -2.6354 XYYZ 4.4264 YYYZ -2.4485 + XXZZ -37.9778 XYZZ 6.0512 YYZZ -17.6260 + XZZZ 15.5396 YZZZ -0.7189 ZZZZ -68.6239 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009106 0.0006544 -0.0006985 -0.0008957 -0.0000203 -0.0000071 + 2 0.0011919 0.0018421 -0.0016885 -0.0014944 0.0000126 0.0000005 + 3 -0.0017269 0.0008212 -0.0004485 0.0013599 0.0000470 0.0000407 + 7 8 9 10 + 1 0.0000169 0.0000659 0.0000881 -0.0001144 + 2 -0.0000100 -0.0000346 0.0000326 0.0001478 + 3 -0.0000562 -0.0000037 0.0000746 -0.0001081 + Max gradient component = 1.842E-03 + RMS gradient = 7.795E-04 + Gradient time: CPU 5.99 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1993460993 -0.3911716510 -0.1684274353 + 2 C -0.1833141033 0.2109106904 -0.4856206348 + 3 N -1.1188185562 0.3048678351 0.6331625951 + 4 H 1.4690736093 -1.1777617377 -0.8721572755 + 5 H 1.1853541773 -0.8483737283 0.8212730163 + 6 H 1.9908819692 0.3569662749 -0.1722724620 + 7 H -0.6723743062 -0.3852833370 -1.2553718658 + 8 H -0.0719796153 1.2090530783 -0.9065467938 + 9 H -1.2653534984 -0.6122430713 1.0372780196 + 10 H -0.7288189226 0.8814331796 1.3690405766 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147891157 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012908 0.020243 0.071684 0.074240 0.080993 0.082861 + 0.115761 0.152281 0.159889 0.160019 0.160216 0.161967 + 0.209607 0.222829 0.284357 0.348074 0.348672 0.348856 + 0.349407 0.366317 0.368705 0.455299 0.458507 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.010194 + + Maximum Tolerance Cnvgd? + Gradient 0.000149 0.000300 YES + Displacement 0.007520 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008857 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1994880865 -0.3909109658 -0.1685027384 + 2 C -0.1833772532 0.2107332971 -0.4856895333 + 3 N -1.1183884393 0.3056102457 0.6332933468 + 4 H 1.4689723400 -1.1780732095 -0.8716106279 + 5 H 1.1858070515 -0.8473145225 0.8217294910 + 6 H 1.9907880407 0.3573502695 -0.1727396547 + 7 H -0.6720260380 -0.3859074699 -1.2553501824 + 8 H -0.0727376196 1.2089198896 -0.9066608705 + 9 H -1.2678385657 -0.6117390899 1.0357045952 + 10 H -0.7266907498 0.8797290884 1.3701839147 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6959011124 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541071 + N ( 3) 2.549622 1.461291 + H ( 4) 1.089315 2.192710 3.340732 + H ( 5) 1.090436 2.168750 2.583420 1.748423 + H ( 6) 1.089068 2.201461 3.212374 1.765853 1.757322 + H ( 7) 2.164215 1.089557 2.060197 2.314877 2.824659 2.969016 + H ( 8) 2.173222 1.088960 2.069013 2.841801 2.966373 2.349883 + H ( 9) 2.754375 2.041362 1.012818 3.383596 2.474198 3.608063 + H ( 10) 2.773490 2.046219 1.012940 3.752483 2.634602 3.168309 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739024 + H ( 9) 2.378009 2.918193 + H ( 10) 2.915176 2.391661 1.621479 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676819020 3.47E-02 + 2 -134.9312927997 1.34E-02 + 3 -135.0964779840 3.97E-03 + 4 -135.1184425757 2.86E-03 + 5 -135.1475732820 2.89E-04 + 6 -135.1478776812 5.81E-05 + 7 -135.1478923906 8.52E-06 + 8 -135.1478927372 3.10E-06 + 9 -135.1478927742 8.92E-07 + 10 -135.1478927782 1.10E-07 + 11 -135.1478927783 2.64E-08 + 12 -135.1478927780 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.47 s + SCF energy in the final basis set = -135.1478927780 + Total energy in the final basis set = -135.1478927780 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.626 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.815 2.841 2.867 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.439 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.797 3.856 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.425 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.571 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.863 0.878 + 0.938 0.956 0.972 1.001 1.016 1.043 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.292 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.565 1.596 1.626 1.690 1.720 1.819 1.845 + 2.208 2.239 2.289 2.378 2.399 2.500 2.501 2.538 + 2.594 2.635 2.674 2.680 2.809 2.815 2.841 2.867 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.252 3.310 3.316 + 3.324 3.345 3.364 3.399 3.429 3.439 3.479 3.482 + 3.505 3.543 3.557 3.585 3.635 3.641 3.656 3.691 + 3.737 3.759 3.797 3.856 3.869 3.882 3.899 3.940 + 3.945 3.965 3.984 4.017 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.256 4.287 4.311 4.339 4.347 + 4.425 4.447 4.457 4.623 4.704 4.710 4.807 4.823 + 4.834 4.896 4.930 4.951 4.973 5.032 5.060 5.084 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.425 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.131 6.722 11.560 12.748 13.571 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333248 0.000000 + 2 C -0.113154 0.000000 + 3 N -0.422567 0.000000 + 4 H 0.102259 0.000000 + 5 H 0.097774 0.000000 + 6 H 0.105657 0.000000 + 7 H 0.110625 0.000000 + 8 H 0.112866 0.000000 + 9 H 0.169899 0.000000 + 10 H 0.169888 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0953 Y -0.4995 Z 0.4374 + Tot 1.2808 + Quadrupole Moments (Debye-Ang) + XX -24.5425 XY 2.0463 YY -19.9480 + XZ -0.2093 YZ 0.0838 ZZ -19.1866 + Octopole Moments (Debye-Ang^2) + XXX 3.5143 XXY -3.2162 XYY -0.8739 + YYY -0.0021 XXZ -0.7103 XYZ 0.8633 + YYZ 0.8589 XZZ -2.5464 YZZ -0.0170 + ZZZ 3.1805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.2855 XXXY 26.6137 XXYY -35.5914 + XYYY 19.4451 YYYY -51.7161 XXXZ 19.5218 + XXYZ -2.6533 XYYZ 4.4356 YYYZ -2.4633 + XXZZ -37.9830 XYZZ 6.0565 YYZZ -17.6368 + XZZZ 15.5430 YZZZ -0.7188 ZZZZ -68.6223 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009719 0.0005813 -0.0005885 -0.0009315 -0.0000043 -0.0000540 + 2 0.0012319 0.0017149 -0.0015377 -0.0014902 -0.0000019 -0.0000264 + 3 -0.0018738 0.0008047 -0.0004420 0.0013771 0.0001311 0.0000899 + 7 8 9 10 + 1 0.0000998 -0.0000263 0.0000637 -0.0001121 + 2 -0.0000341 -0.0000192 0.0000365 0.0001261 + 3 -0.0001065 0.0000722 0.0000251 -0.0000778 + Max gradient component = 1.874E-03 + RMS gradient = 7.722E-04 + Gradient time: CPU 5.92 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1994880865 -0.3909109658 -0.1685027384 + 2 C -0.1833772532 0.2107332971 -0.4856895333 + 3 N -1.1183884393 0.3056102457 0.6332933468 + 4 H 1.4689723400 -1.1780732095 -0.8716106279 + 5 H 1.1858070515 -0.8473145225 0.8217294910 + 6 H 1.9907880407 0.3573502695 -0.1727396547 + 7 H -0.6720260380 -0.3859074699 -1.2553501824 + 8 H -0.0727376196 1.2089198896 -0.9066608705 + 9 H -1.2678385657 -0.6117390899 1.0357045952 + 10 H -0.7266907498 0.8797290884 1.3701839147 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147892778 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007769 0.013138 0.071725 0.076874 0.081044 0.084148 + 0.115836 0.155456 0.160003 0.160018 0.160457 0.163870 + 0.219365 0.229060 0.284327 0.348478 0.348753 0.349205 + 0.349407 0.366939 0.388096 0.455266 0.460352 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.017241 + + Maximum Tolerance Cnvgd? + Gradient 0.000181 0.000300 YES + Displacement 0.012000 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015546 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1997226762 -0.3903687035 -0.1684695670 + 2 C -0.1834224633 0.2106534265 -0.4857391612 + 3 N -1.1178098253 0.3067855584 0.6335869804 + 4 H 1.4690799998 -1.1783850410 -0.8706270583 + 5 H 1.1864275259 -0.8454898433 0.8224183369 + 6 H 1.9907426966 0.3581531447 -0.1737213956 + 7 H -0.6722306786 -0.3868148133 -1.2546002426 + 8 H -0.0730971783 1.2084831537 -0.9077287952 + 9 H -1.2722330784 -0.6110613909 1.0328642782 + 10 H -0.7231828214 0.8764420415 1.3723743649 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6968740591 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541096 + N ( 3) 2.549564 1.461237 + H ( 4) 1.089288 2.192791 3.340717 + H ( 5) 1.090491 2.168687 2.583197 1.748461 + H ( 6) 1.089048 2.201387 3.212084 1.766001 1.757263 + H ( 7) 2.164232 1.089518 2.060309 2.315001 2.824712 2.968957 + H ( 8) 2.173224 1.088995 2.068849 2.841976 2.966246 2.349737 + H ( 9) 2.757258 2.041294 1.012774 3.385252 2.478761 3.611404 + H ( 10) 2.770663 2.046265 1.012939 3.749585 2.629470 3.166138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739039 + H ( 9) 2.375454 2.917974 + H ( 10) 2.915375 2.394104 1.621539 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0677460630 3.47E-02 + 2 -134.9313033299 1.34E-02 + 3 -135.0964823728 3.97E-03 + 4 -135.1184458411 2.86E-03 + 5 -135.1475751849 2.89E-04 + 6 -135.1478794512 5.81E-05 + 7 -135.1478941598 8.52E-06 + 8 -135.1478945065 3.10E-06 + 9 -135.1478945435 8.93E-07 + 10 -135.1478945475 1.10E-07 + 11 -135.1478945475 2.65E-08 + 12 -135.1478945473 5.74E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.04 s + SCF energy in the final basis set = -135.1478945473 + Total energy in the final basis set = -135.1478945473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.291 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.720 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.439 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.691 + 3.738 3.758 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.447 4.456 4.623 4.705 4.710 4.807 4.823 + 4.833 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.132 6.722 11.560 12.748 13.572 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.088 1.099 + 1.106 1.133 1.155 1.166 1.230 1.242 1.291 1.307 + 1.318 1.336 1.340 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.720 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.439 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.691 + 3.738 3.758 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.425 4.447 4.456 4.623 4.705 4.710 4.807 4.823 + 4.833 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.373 5.382 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.821 5.869 + 6.045 6.072 6.132 6.722 11.560 12.748 13.572 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333393 0.000000 + 2 C -0.113058 0.000000 + 3 N -0.422593 0.000000 + 4 H 0.102247 0.000000 + 5 H 0.097810 0.000000 + 6 H 0.105741 0.000000 + 7 H 0.110609 0.000000 + 8 H 0.112817 0.000000 + 9 H 0.169967 0.000000 + 10 H 0.169853 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0918 Y -0.5077 Z 0.4356 + Tot 1.2804 + Quadrupole Moments (Debye-Ang) + XX -24.5266 XY 2.0650 YY -19.9636 + XZ -0.2045 YZ 0.0821 ZZ -19.1871 + Octopole Moments (Debye-Ang^2) + XXX 3.4556 XXY -3.2554 XYY -0.8589 + YYY -0.0471 XXZ -0.7099 XYZ 0.8769 + YYZ 0.8394 XZZ -2.5419 YZZ -0.0214 + ZZZ 3.1820 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.1958 XXXY 26.6554 XXYY -35.6056 + XYYY 19.4609 YYYY -51.7201 XXXZ 19.4955 + XXYZ -2.6825 XYYZ 4.4519 YYYZ -2.4863 + XXZZ -37.9935 XYZZ 6.0650 YYZZ -17.6539 + XZZZ 15.5511 YZZZ -0.7177 ZZZZ -68.6198 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010142 0.0005152 -0.0005041 -0.0009493 -0.0000025 -0.0000682 + 2 0.0012520 0.0016222 -0.0014336 -0.0014868 0.0000032 -0.0000253 + 3 -0.0019486 0.0007922 -0.0004129 0.0013899 0.0001653 0.0001222 + 7 8 9 10 + 1 0.0001392 -0.0000548 0.0000033 -0.0000931 + 2 -0.0000420 -0.0000036 0.0000346 0.0000794 + 3 -0.0001136 0.0000819 -0.0000258 -0.0000507 + Max gradient component = 1.949E-03 + RMS gradient = 7.649E-04 + Gradient time: CPU 5.99 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1997226762 -0.3903687035 -0.1684695670 + 2 C -0.1834224633 0.2106534265 -0.4857391612 + 3 N -1.1178098253 0.3067855584 0.6335869804 + 4 H 1.4690799998 -1.1783850410 -0.8706270583 + 5 H 1.1864275259 -0.8454898433 0.8224183369 + 6 H 1.9907426966 0.3581531447 -0.1737213956 + 7 H -0.6722306786 -0.3868148133 -1.2546002426 + 8 H -0.0730971783 1.2084831537 -0.9077287952 + 9 H -1.2722330784 -0.6110613909 1.0328642782 + 10 H -0.7231828214 0.8764420415 1.3723743649 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147894547 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005439 0.013317 0.071779 0.077237 0.081025 0.084924 + 0.115851 0.153338 0.159998 0.160076 0.160462 0.162309 + 0.213656 0.223509 0.283993 0.348523 0.348759 0.349397 + 0.349508 0.364953 0.378980 0.455274 0.459452 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.011363 + + Maximum Tolerance Cnvgd? + Gradient 0.000177 0.000300 YES + Displacement 0.007140 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010423 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6963101390 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.549594 1.461255 + H ( 4) 1.089313 2.192926 3.340837 + H ( 5) 1.090404 2.168632 2.583165 1.748406 + H ( 6) 1.089105 2.201407 3.212235 1.765891 1.757413 + H ( 7) 2.164445 1.089480 2.059784 2.315499 2.824592 2.969229 + H ( 8) 2.173094 1.089035 2.069419 2.841701 2.966244 2.349517 + H ( 9) 2.758931 2.041193 1.012756 3.386230 2.481560 3.613651 + H ( 10) 2.768830 2.046250 1.012938 3.747764 2.626239 3.165109 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739008 + H ( 9) 2.373009 2.918260 + H ( 10) 2.914994 2.396463 1.621547 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17814 function pairs ( 22315 Cartesian) + Smallest overlap matrix eigenvalue = 6.96E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676969840 3.47E-02 + 2 -134.9312999707 1.34E-02 + 3 -135.0964842402 3.97E-03 + 4 -135.1184484356 2.86E-03 + 5 -135.1475759394 2.89E-04 + 6 -135.1478802097 5.81E-05 + 7 -135.1478949184 8.52E-06 + 8 -135.1478952652 3.10E-06 + 9 -135.1478953022 8.93E-07 + 10 -135.1478953062 1.11E-07 + 11 -135.1478953062 2.67E-08 + 12 -135.1478953060 5.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.25 s + SCF energy in the final basis set = -135.1478953060 + Total energy in the final basis set = -135.1478953060 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333487 0.000000 + 2 C -0.112986 0.000000 + 3 N -0.422588 0.000000 + 4 H 0.102238 0.000000 + 5 H 0.097875 0.000000 + 6 H 0.105754 0.000000 + 7 H 0.110586 0.000000 + 8 H 0.112781 0.000000 + 9 H 0.170036 0.000000 + 10 H 0.169791 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0899 Y -0.5132 Z 0.4342 + Tot 1.2806 + Quadrupole Moments (Debye-Ang) + XX -24.5161 XY 2.0775 YY -19.9742 + XZ -0.2017 YZ 0.0791 ZZ -19.1879 + Octopole Moments (Debye-Ang^2) + XXX 3.4226 XXY -3.2829 XYY -0.8484 + YYY -0.0808 XXZ -0.7136 XYZ 0.8847 + YYZ 0.8256 XZZ -2.5373 YZZ -0.0241 + ZZZ 3.1805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.1565 XXXY 26.6792 XXYY -35.6171 + XYYY 19.4701 YYYY -51.7231 XXXZ 19.4784 + XXYZ -2.6998 XYYZ 4.4628 YYYZ -2.4995 + XXZZ -38.0018 XYZZ 6.0699 YYZZ -17.6632 + XZZZ 15.5569 YZZZ -0.7164 ZZZZ -68.6147 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009999 0.0005206 -0.0005252 -0.0009279 -0.0000130 -0.0000345 + 2 0.0012334 0.0016650 -0.0014555 -0.0014867 0.0000192 -0.0000056 + 3 -0.0018682 0.0008133 -0.0004004 0.0013841 0.0001155 0.0001031 + 7 8 9 10 + 1 0.0000961 -0.0000137 -0.0000349 -0.0000674 + 2 -0.0000337 -0.0000076 0.0000276 0.0000439 + 3 -0.0000639 0.0000204 -0.0000500 -0.0000539 + Max gradient component = 1.868E-03 + RMS gradient = 7.596E-04 + Gradient time: CPU 5.98 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147895306 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005529 0.013365 0.069478 0.072064 0.080974 0.082376 + 0.115836 0.143670 0.159571 0.160019 0.160426 0.160625 + 0.199425 0.221893 0.284029 0.347861 0.348589 0.348785 + 0.349400 0.357146 0.369736 0.455329 0.458306 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003148 + + Maximum Tolerance Cnvgd? + Gradient 0.000077 0.000300 YES + Displacement 0.001992 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.549594 1.461255 + H ( 4) 1.089313 2.192926 3.340837 + H ( 5) 1.090404 2.168632 2.583165 1.748406 + H ( 6) 1.089105 2.201407 3.212235 1.765891 1.757413 + H ( 7) 2.164445 1.089480 2.059784 2.315499 2.824592 2.969229 + H ( 8) 2.173094 1.089035 2.069419 2.841701 2.966244 2.349517 + H ( 9) 2.758931 2.041193 1.012756 3.386230 2.481560 3.613651 + H ( 10) 2.768830 2.046250 1.012938 3.747764 2.626239 3.165109 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739008 + H ( 9) 2.373009 2.918260 + H ( 10) 2.914994 2.396463 1.621547 + + Final energy is -135.147895306011 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089035 +H 1 1.089480 2 105.927367 +N 1 1.461255 2 107.578768 3 113.939425 0 +H 4 1.012756 1 109.860428 2 -177.720590 0 +H 4 1.012938 1 110.274926 2 65.369782 0 +C 1 1.541129 2 110.240142 3 -118.412071 0 +H 7 1.089105 1 112.506195 2 -14.863338 0 +H 7 1.089313 1 111.806638 2 107.286987 0 +H 7 1.090404 1 109.808007 2 -134.519474 0 +$end + +PES scan, value: 130.0000 energy: -135.1478953060 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.549594 1.461255 + H ( 4) 1.089313 2.192926 3.340837 + H ( 5) 1.090404 2.168632 2.583165 1.748406 + H ( 6) 1.089105 2.201407 3.212235 1.765891 1.757413 + H ( 7) 2.164445 1.089480 2.059784 2.315499 2.824592 2.969229 + H ( 8) 2.173094 1.089035 2.069419 2.841701 2.966244 2.349517 + H ( 9) 2.758931 2.041193 1.012756 3.386230 2.481560 3.613651 + H ( 10) 2.768830 2.046250 1.012938 3.747764 2.626239 3.165109 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739008 + H ( 9) 2.373009 2.918260 + H ( 10) 2.914994 2.396463 1.621547 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0676969901 3.47E-02 + 2 -134.9312999768 1.34E-02 + 3 -135.0964842464 3.97E-03 + 4 -135.1184484418 2.86E-03 + 5 -135.1475759456 2.89E-04 + 6 -135.1478802159 5.81E-05 + 7 -135.1478949246 8.52E-06 + 8 -135.1478952713 3.10E-06 + 9 -135.1478953083 8.93E-07 + 10 -135.1478953123 1.11E-07 + 11 -135.1478953124 2.67E-08 + 12 -135.1478953122 5.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.14 s + SCF energy in the final basis set = -135.1478953122 + Total energy in the final basis set = -135.1478953122 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.696 -0.568 -0.503 + -0.481 -0.473 -0.419 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.153 0.195 0.230 + 0.256 0.304 0.320 0.338 0.366 0.383 0.416 0.452 + 0.466 0.476 0.509 0.510 0.522 0.530 0.533 0.587 + 0.599 0.604 0.611 0.648 0.784 0.804 0.864 0.878 + 0.938 0.956 0.972 1.001 1.016 1.044 1.087 1.099 + 1.106 1.133 1.155 1.165 1.230 1.242 1.291 1.307 + 1.318 1.336 1.339 1.368 1.382 1.407 1.452 1.515 + 1.555 1.564 1.596 1.626 1.690 1.721 1.819 1.845 + 2.209 2.239 2.289 2.378 2.399 2.500 2.502 2.538 + 2.594 2.635 2.674 2.680 2.808 2.815 2.841 2.868 + 2.890 2.943 2.955 2.977 3.007 3.014 3.047 3.053 + 3.094 3.111 3.149 3.201 3.228 3.251 3.309 3.316 + 3.325 3.345 3.364 3.399 3.429 3.438 3.479 3.483 + 3.505 3.543 3.557 3.585 3.635 3.641 3.655 3.692 + 3.738 3.757 3.797 3.856 3.869 3.881 3.899 3.941 + 3.945 3.965 3.983 4.018 4.070 4.081 4.091 4.121 + 4.151 4.170 4.206 4.257 4.286 4.311 4.339 4.348 + 4.424 4.448 4.456 4.622 4.705 4.710 4.807 4.823 + 4.832 4.897 4.930 4.951 4.973 5.032 5.060 5.085 + 5.142 5.238 5.276 5.314 5.339 5.372 5.383 5.424 + 5.517 5.573 5.670 5.736 5.745 5.803 5.822 5.869 + 6.045 6.072 6.132 6.722 11.561 12.748 13.572 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333487 0.000000 + 2 C -0.112986 0.000000 + 3 N -0.422588 0.000000 + 4 H 0.102238 0.000000 + 5 H 0.097875 0.000000 + 6 H 0.105754 0.000000 + 7 H 0.110586 0.000000 + 8 H 0.112781 0.000000 + 9 H 0.170036 0.000000 + 10 H 0.169791 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0899 Y -0.5132 Z 0.4342 + Tot 1.2806 + Quadrupole Moments (Debye-Ang) + XX -24.5161 XY 2.0775 YY -19.9742 + XZ -0.2017 YZ 0.0791 ZZ -19.1879 + Octopole Moments (Debye-Ang^2) + XXX 3.4226 XXY -3.2829 XYY -0.8484 + YYY -0.0808 XXZ -0.7136 XYZ 0.8847 + YYZ 0.8256 XZZ -2.5373 YZZ -0.0241 + ZZZ 3.1805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.1565 XXXY 26.6792 XXYY -35.6171 + XYYY 19.4701 YYYY -51.7231 XXXZ 19.4784 + XXYZ -2.6998 XYYZ 4.4628 YYYZ -2.4995 + XXZZ -38.0018 XYZZ 6.0699 YYZZ -17.6632 + XZZZ 15.5569 YZZZ -0.7164 ZZZZ -68.6147 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009999 0.0005206 -0.0005252 -0.0009279 -0.0000130 -0.0000345 + 2 0.0012334 0.0016650 -0.0014555 -0.0014867 0.0000192 -0.0000056 + 3 -0.0018682 0.0008133 -0.0004004 0.0013841 0.0001155 0.0001031 + 7 8 9 10 + 1 0.0000961 -0.0000137 -0.0000349 -0.0000674 + 2 -0.0000337 -0.0000076 0.0000276 0.0000439 + 3 -0.0000639 0.0000204 -0.0000500 -0.0000539 + Max gradient component = 1.868E-03 + RMS gradient = 7.596E-04 + Gradient time: CPU 5.96 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1998710195 -0.3899565586 -0.1682971941 + 2 C -0.1833958735 0.2108052273 -0.4856850232 + 3 N -1.1175925281 0.3075188890 0.6337746147 + 4 H 1.4692815373 -1.1783992544 -0.8699950820 + 5 H 1.1867648508 -0.8444135550 0.8228017408 + 6 H 1.9908793807 0.3586545341 -0.1744584015 + 7 H -0.6728276931 -0.3873392293 -1.2535695222 + 8 H -0.0728929528 1.2081139504 -0.9089592652 + 9 H -1.2749926056 -0.6107488954 1.0308690177 + 10 H -0.7210982819 0.8741624249 1.3738768553 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147895312 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 130.000 140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053785 0.071783 0.074981 0.081013 + 0.082815 0.115502 0.136673 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220137 0.284192 0.347660 0.348728 + 0.348921 0.349162 0.349244 0.368076 0.454841 0.455142 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01498144 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01503760 + Step Taken. Stepsize is 0.171956 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.294851 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1890525666 -0.4162345343 -0.1556367540 + 2 C -0.1950840367 0.1742086355 -0.4882363880 + 3 N -1.1159122970 0.3302770397 0.6356600948 + 4 H 1.5207004634 -1.1179383102 -0.9200200941 + 5 H 1.1984574332 -0.8939049816 0.8244349752 + 6 H 1.9471231156 0.3657586454 -0.1468313799 + 7 H -0.6645038824 -0.4079906295 -1.2804710617 + 8 H -0.0820726987 1.1824324211 -0.8841528212 + 9 H -1.2986831675 -0.5716472154 1.0585444397 + 10 H -0.6950806433 0.9034364620 1.3570667295 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6811911423 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + N ( 3) 2.548783 1.461309 + H ( 4) 1.089339 2.190890 3.386620 + H ( 5) 1.090320 2.192243 2.624989 1.788059 + H ( 6) 1.089156 2.177682 3.161604 1.726561 1.758013 + H ( 7) 2.168177 1.089471 2.102467 2.325740 2.852607 2.950326 + H ( 8) 2.168463 1.089053 2.026037 2.803903 2.978289 2.308297 + H ( 9) 2.772583 2.041265 1.012770 3.487417 2.528709 3.587049 + H ( 10) 2.753137 2.046195 1.012936 3.765736 2.664511 3.087401 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739465 + H ( 9) 2.428983 2.886349 + H ( 10) 2.945740 2.340231 1.621519 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0681295777 3.47E-02 + 2 -134.9303465541 1.34E-02 + 3 -135.0956254655 3.98E-03 + 4 -135.1177209318 2.86E-03 + 5 -135.1469230573 2.89E-04 + 6 -135.1472274624 5.83E-05 + 7 -135.1472422492 8.51E-06 + 8 -135.1472425943 3.06E-06 + 9 -135.1472426302 8.97E-07 + 10 -135.1472426342 1.10E-07 + 11 -135.1472426343 2.58E-08 + 12 -135.1472426341 5.09E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.44 s + SCF energy in the final basis set = -135.1472426341 + Total energy in the final basis set = -135.1472426341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.505 + -0.478 -0.472 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.195 0.226 + 0.257 0.299 0.325 0.340 0.366 0.382 0.412 0.451 + 0.466 0.477 0.507 0.511 0.521 0.529 0.534 0.587 + 0.599 0.605 0.616 0.646 0.784 0.805 0.868 0.883 + 0.925 0.940 0.974 1.000 1.021 1.040 1.089 1.097 + 1.102 1.139 1.156 1.186 1.224 1.239 1.286 1.300 + 1.322 1.334 1.342 1.369 1.384 1.412 1.448 1.523 + 1.549 1.560 1.594 1.628 1.690 1.725 1.806 1.852 + 2.205 2.242 2.290 2.382 2.400 2.494 2.502 2.534 + 2.589 2.636 2.676 2.680 2.806 2.810 2.842 2.866 + 2.889 2.943 2.955 2.979 2.997 3.019 3.050 3.054 + 3.087 3.115 3.159 3.191 3.237 3.251 3.306 3.310 + 3.324 3.347 3.361 3.399 3.429 3.435 3.472 3.484 + 3.508 3.543 3.569 3.580 3.633 3.647 3.656 3.681 + 3.735 3.752 3.807 3.861 3.878 3.881 3.898 3.924 + 3.943 3.972 3.994 4.018 4.042 4.083 4.098 4.124 + 4.148 4.174 4.199 4.257 4.284 4.299 4.337 4.347 + 4.428 4.436 4.460 4.618 4.708 4.721 4.783 4.836 + 4.844 4.905 4.934 4.954 4.973 5.021 5.054 5.090 + 5.147 5.205 5.279 5.291 5.349 5.379 5.404 5.434 + 5.521 5.571 5.667 5.721 5.755 5.781 5.835 5.873 + 6.040 6.073 6.139 6.721 11.592 12.705 13.582 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.522 -0.984 -0.821 -0.695 -0.568 -0.505 + -0.478 -0.472 -0.424 -0.393 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.195 0.226 + 0.257 0.299 0.325 0.340 0.366 0.382 0.412 0.451 + 0.466 0.477 0.507 0.511 0.521 0.529 0.534 0.587 + 0.599 0.605 0.616 0.646 0.784 0.805 0.868 0.883 + 0.925 0.940 0.974 1.000 1.021 1.040 1.089 1.097 + 1.102 1.139 1.156 1.186 1.224 1.239 1.286 1.300 + 1.322 1.334 1.342 1.369 1.384 1.412 1.448 1.523 + 1.549 1.560 1.594 1.628 1.690 1.725 1.806 1.852 + 2.205 2.242 2.290 2.382 2.400 2.494 2.502 2.534 + 2.589 2.636 2.676 2.680 2.806 2.810 2.842 2.866 + 2.889 2.943 2.955 2.979 2.997 3.019 3.050 3.054 + 3.087 3.115 3.159 3.191 3.237 3.251 3.306 3.310 + 3.324 3.347 3.361 3.399 3.429 3.435 3.472 3.484 + 3.508 3.543 3.569 3.580 3.633 3.647 3.656 3.681 + 3.735 3.752 3.807 3.861 3.878 3.881 3.898 3.924 + 3.943 3.972 3.994 4.018 4.042 4.083 4.098 4.124 + 4.148 4.174 4.199 4.257 4.284 4.299 4.337 4.347 + 4.428 4.436 4.460 4.618 4.708 4.721 4.783 4.836 + 4.844 4.905 4.934 4.954 4.973 5.021 5.054 5.090 + 5.147 5.205 5.279 5.291 5.349 5.379 5.404 5.434 + 5.521 5.571 5.667 5.721 5.755 5.781 5.835 5.873 + 6.040 6.073 6.139 6.721 11.592 12.705 13.582 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329668 0.000000 + 2 C -0.117267 0.000000 + 3 N -0.423280 0.000000 + 4 H 0.099244 0.000000 + 5 H 0.100599 0.000000 + 6 H 0.103768 0.000000 + 7 H 0.112776 0.000000 + 8 H 0.112858 0.000000 + 9 H 0.168878 0.000000 + 10 H 0.172092 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0919 Y -0.5030 Z 0.4261 + Tot 1.2755 + Quadrupole Moments (Debye-Ang) + XX -24.4515 XY 2.0995 YY -20.1694 + XZ -0.2594 YZ 0.1220 ZZ -19.0402 + Octopole Moments (Debye-Ang^2) + XXX 3.4681 XXY -3.3664 XYY -0.7312 + YYY 0.7539 XXZ -0.8354 XYZ 0.9399 + YYZ 0.9330 XZZ -2.2816 YZZ -0.0403 + ZZZ 2.8509 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.3515 XXXY 27.4568 XXYY -35.9397 + XYYY 20.6946 YYYY -52.7032 XXXZ 18.7147 + XXYZ -2.9847 XYYZ 4.6010 YYYZ -3.2652 + XXZZ -37.4666 XYZZ 6.2502 YYZZ -17.8308 + XZZZ 15.1856 YZZZ -1.2210 ZZZZ -68.7226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0027376 -0.0029345 0.0025551 0.0015486 0.0012663 -0.0003944 + 2 -0.0055649 -0.0072581 0.0059438 0.0035529 0.0024736 -0.0015798 + 3 0.0046534 -0.0033511 0.0008798 -0.0019829 0.0027846 -0.0037650 + 7 8 9 10 + 1 0.0038028 -0.0028929 0.0004418 -0.0006552 + 2 0.0009323 0.0013146 0.0001465 0.0000392 + 3 -0.0037612 0.0046465 -0.0009417 0.0008377 + Max gradient component = 7.258E-03 + RMS gradient = 3.109E-03 + Gradient time: CPU 5.99 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1890525666 -0.4162345343 -0.1556367540 + 2 C -0.1950840367 0.1742086355 -0.4882363880 + 3 N -1.1159122970 0.3302770397 0.6356600948 + 4 H 1.5207004634 -1.1179383102 -0.9200200941 + 5 H 1.1984574332 -0.8939049816 0.8244349752 + 6 H 1.9471231156 0.3657586454 -0.1468313799 + 7 H -0.6645038824 -0.4079906295 -1.2804710617 + 8 H -0.0820726987 1.1824324211 -0.8841528212 + 9 H -1.2986831675 -0.5716472154 1.0585444397 + 10 H -0.6950806433 0.9034364620 1.3570667295 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147242634 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 139.852 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956846 0.045010 0.065160 0.071785 0.075852 0.081014 + 0.082827 0.115502 0.148924 0.160000 0.166012 0.220268 + 0.284280 0.348003 0.348769 0.348936 0.349226 0.350741 + 0.368086 0.454877 0.455277 1.048392 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005076 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080381 + Step Taken. Stepsize is 0.091414 + + Maximum Tolerance Cnvgd? + Gradient 0.007873 0.000300 NO + Displacement 0.067165 0.001200 NO + Energy change 0.000653 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079097 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1898608483 -0.4118560078 -0.1575698331 + 2 C -0.1949796112 0.1759433317 -0.4890909239 + 3 N -1.1153501977 0.3273011337 0.6361072130 + 4 H 1.5275857882 -1.1102882960 -0.9229341366 + 5 H 1.1881573616 -0.9025996645 0.8143179477 + 6 H 1.9478909788 0.3718826431 -0.1280486475 + 7 H -0.6804745447 -0.4098886744 -1.2679682183 + 8 H -0.0720446854 1.1774688212 -0.9010377569 + 9 H -1.2973723370 -0.5726274026 1.0646721899 + 10 H -0.6892767477 0.9030616485 1.3519099062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6908761624 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.540519 + N ( 3) 2.547602 1.461527 + H ( 4) 1.089793 2.193135 3.388567 + H ( 5) 1.088760 2.185223 2.617358 1.782243 + H ( 6) 1.090746 2.181889 3.157431 1.733589 1.757713 + H ( 7) 2.175119 1.088832 2.087599 2.342037 2.840856 2.969661 + H ( 8) 2.161274 1.089893 2.043058 2.791618 2.976111 2.307947 + H ( 9) 2.775978 2.046902 1.013248 3.495718 2.519805 3.584190 + H ( 10) 2.745669 2.040175 1.012626 3.760714 2.659732 3.070355 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739117 + H ( 9) 2.418317 2.903150 + H ( 10) 2.930474 2.352031 1.621710 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0678204345 3.47E-02 + 2 -134.9308990491 1.34E-02 + 3 -135.0962205590 3.98E-03 + 4 -135.1183405524 2.86E-03 + 5 -135.1475367973 2.89E-04 + 6 -135.1478413082 5.84E-05 + 7 -135.1478561087 8.51E-06 + 8 -135.1478564538 3.06E-06 + 9 -135.1478564896 8.98E-07 + 10 -135.1478564936 1.10E-07 + 11 -135.1478564937 2.58E-08 + 12 -135.1478564935 5.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.01 s + SCF energy in the final basis set = -135.1478564935 + Total energy in the final basis set = -135.1478564935 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.473 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.193 0.227 + 0.257 0.299 0.327 0.338 0.366 0.381 0.413 0.451 + 0.465 0.478 0.508 0.511 0.521 0.530 0.534 0.587 + 0.600 0.605 0.615 0.646 0.783 0.801 0.867 0.884 + 0.923 0.940 0.975 1.002 1.021 1.040 1.089 1.098 + 1.101 1.140 1.159 1.187 1.225 1.243 1.285 1.298 + 1.319 1.334 1.339 1.369 1.383 1.411 1.450 1.520 + 1.552 1.560 1.595 1.628 1.689 1.725 1.810 1.852 + 2.207 2.242 2.293 2.378 2.399 2.495 2.501 2.534 + 2.591 2.637 2.676 2.681 2.808 2.812 2.843 2.863 + 2.888 2.943 2.953 2.980 3.001 3.020 3.047 3.049 + 3.089 3.115 3.157 3.193 3.236 3.252 3.307 3.316 + 3.319 3.347 3.360 3.398 3.430 3.435 3.468 3.483 + 3.507 3.545 3.570 3.580 3.637 3.647 3.657 3.684 + 3.736 3.751 3.807 3.859 3.874 3.883 3.900 3.929 + 3.942 3.973 3.994 4.020 4.046 4.082 4.097 4.128 + 4.145 4.168 4.200 4.255 4.286 4.299 4.336 4.347 + 4.426 4.441 4.461 4.620 4.709 4.722 4.788 4.831 + 4.842 4.905 4.934 4.949 4.968 5.024 5.059 5.088 + 5.145 5.209 5.281 5.291 5.347 5.379 5.396 5.431 + 5.518 5.567 5.669 5.730 5.752 5.787 5.829 5.872 + 6.041 6.071 6.136 6.721 11.606 12.707 13.561 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.505 + -0.478 -0.473 -0.423 -0.394 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.115 0.139 0.155 0.193 0.227 + 0.257 0.299 0.327 0.338 0.366 0.381 0.413 0.451 + 0.465 0.478 0.508 0.511 0.521 0.530 0.534 0.587 + 0.600 0.605 0.615 0.646 0.783 0.801 0.867 0.884 + 0.923 0.940 0.975 1.002 1.021 1.040 1.089 1.098 + 1.101 1.140 1.159 1.187 1.225 1.243 1.285 1.298 + 1.319 1.334 1.339 1.369 1.383 1.411 1.450 1.520 + 1.552 1.560 1.595 1.628 1.689 1.725 1.810 1.852 + 2.207 2.242 2.293 2.378 2.399 2.495 2.501 2.534 + 2.591 2.637 2.676 2.681 2.808 2.812 2.843 2.863 + 2.888 2.943 2.953 2.980 3.001 3.020 3.047 3.049 + 3.089 3.115 3.157 3.193 3.236 3.252 3.307 3.316 + 3.319 3.347 3.360 3.398 3.430 3.435 3.468 3.483 + 3.507 3.545 3.570 3.580 3.637 3.647 3.657 3.684 + 3.736 3.751 3.807 3.859 3.874 3.883 3.900 3.929 + 3.942 3.973 3.994 4.020 4.046 4.082 4.097 4.128 + 4.145 4.168 4.200 4.255 4.286 4.299 4.336 4.347 + 4.426 4.441 4.461 4.620 4.709 4.722 4.788 4.831 + 4.842 4.905 4.934 4.949 4.968 5.024 5.059 5.088 + 5.145 5.209 5.281 5.291 5.347 5.379 5.396 5.431 + 5.518 5.567 5.669 5.730 5.752 5.787 5.829 5.872 + 6.041 6.071 6.136 6.721 11.606 12.707 13.561 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329372 0.000000 + 2 C -0.116016 0.000000 + 3 N -0.423106 0.000000 + 4 H 0.099590 0.000000 + 5 H 0.100072 0.000000 + 6 H 0.103466 0.000000 + 7 H 0.112267 0.000000 + 8 H 0.112223 0.000000 + 9 H 0.169951 0.000000 + 10 H 0.170926 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0932 Y -0.5064 Z 0.4244 + Tot 1.2774 + Quadrupole Moments (Debye-Ang) + XX -24.4314 XY 2.1289 YY -20.1602 + XZ -0.2515 YZ 0.0864 ZZ -19.0767 + Octopole Moments (Debye-Ang^2) + XXX 3.4264 XXY -3.3937 XYY -0.7014 + YYY 0.6624 XXZ -0.8342 XYZ 0.9785 + YYZ 0.9312 XZZ -2.3087 YZZ -0.0559 + ZZZ 2.8683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.2988 XXXY 27.2661 XXYY -35.8752 + XYYY 20.4866 YYYY -52.5076 XXXZ 18.7863 + XXYZ -2.9299 XYYZ 4.6001 YYYZ -3.2242 + XXZZ -37.4949 XYZZ 6.2668 YYZZ -17.7970 + XZZZ 15.1668 YZZZ -1.2926 ZZZZ -68.8913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025893 -0.0020047 0.0009598 0.0013749 0.0008192 0.0005868 + 2 -0.0046774 -0.0051608 0.0025979 0.0025488 0.0027563 -0.0007108 + 3 0.0045617 -0.0022033 0.0004884 -0.0015425 0.0016332 -0.0033133 + 7 8 9 10 + 1 0.0018594 -0.0007605 -0.0002669 0.0000213 + 2 0.0014779 0.0012304 0.0000354 -0.0000976 + 3 -0.0023949 0.0028987 0.0000854 -0.0002134 + Max gradient component = 5.161E-03 + RMS gradient = 2.224E-03 + Gradient time: CPU 6.01 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1898608483 -0.4118560078 -0.1575698331 + 2 C -0.1949796112 0.1759433317 -0.4890909239 + 3 N -1.1153501977 0.3273011337 0.6361072130 + 4 H 1.5275857882 -1.1102882960 -0.9229341366 + 5 H 1.1881573616 -0.9025996645 0.8143179477 + 6 H 1.9478909788 0.3718826431 -0.1280486475 + 7 H -0.6804745447 -0.4098886744 -1.2679682183 + 8 H -0.0720446854 1.1774688212 -0.9010377569 + 9 H -1.2973723370 -0.5726274026 1.0646721899 + 10 H -0.6892767477 0.9030616485 1.3519099062 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147856493 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938799 0.019546 0.045017 0.071780 0.074459 0.081023 + 0.082849 0.115502 0.146694 0.159928 0.160000 0.210049 + 0.220304 0.284065 0.348159 0.348783 0.348926 0.349218 + 0.360424 0.369200 0.454957 0.458160 1.075064 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00141270 + Step Taken. Stepsize is 0.258586 + + Maximum Tolerance Cnvgd? + Gradient 0.004074 0.000300 NO + Displacement 0.189128 0.001200 NO + Energy change -0.000614 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213412 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1921096860 -0.4000681378 -0.1649093736 + 2 C -0.1924265673 0.1856625909 -0.4912062071 + 3 N -1.1091092680 0.3274516522 0.6377418343 + 4 H 1.5354654003 -1.0947668646 -0.9318861593 + 5 H 1.1578977849 -0.9383154135 0.7797371909 + 6 H 1.9487973417 0.3810681324 -0.0690230697 + 7 H -0.7020499836 -0.4245804825 -1.2346009680 + 8 H -0.0683563637 1.1689098916 -0.9454440589 + 9 H -1.2666978830 -0.5741034414 1.0719836567 + 10 H -0.6916332940 0.9171396054 1.3479648953 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7552558547 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.538340 + N ( 3) 2.543451 1.461142 + H ( 4) 1.090299 2.195292 3.388246 + H ( 5) 1.087767 2.168409 2.600317 1.759741 + H ( 6) 1.091762 2.191178 3.138978 1.758825 1.756898 + H ( 7) 2.175473 1.088461 2.058377 2.355262 2.789424 3.005767 + H ( 8) 2.158634 1.090184 2.073089 2.774286 2.986695 2.336176 + H ( 9) 2.757885 2.043249 1.013016 3.484064 2.469154 3.543114 + H ( 10) 2.751783 2.041278 1.013131 3.769013 2.680739 3.044191 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739078 + H ( 9) 2.379394 2.923035 + H ( 10) 2.910321 2.389893 1.621934 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0704419836 3.47E-02 + 2 -134.9317695749 1.34E-02 + 3 -135.0970282313 3.98E-03 + 4 -135.1192107074 2.86E-03 + 5 -135.1484118642 2.89E-04 + 6 -135.1487173472 5.84E-05 + 7 -135.1487321741 8.48E-06 + 8 -135.1487325184 3.07E-06 + 9 -135.1487325544 8.99E-07 + 10 -135.1487325585 1.09E-07 + 11 -135.1487325585 2.59E-08 + 12 -135.1487325583 5.31E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.72 s + SCF energy in the final basis set = -135.1487325583 + Total energy in the final basis set = -135.1487325583 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.227 + 0.257 0.298 0.328 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.601 0.606 0.614 0.648 0.780 0.791 0.861 0.887 + 0.920 0.937 0.980 1.006 1.018 1.037 1.092 1.097 + 1.105 1.143 1.163 1.198 1.229 1.246 1.280 1.292 + 1.309 1.335 1.337 1.374 1.380 1.410 1.457 1.509 + 1.559 1.565 1.596 1.627 1.689 1.727 1.818 1.851 + 2.211 2.243 2.299 2.373 2.398 2.486 2.499 2.538 + 2.596 2.638 2.673 2.685 2.807 2.826 2.847 2.853 + 2.885 2.944 2.946 2.983 3.008 3.021 3.038 3.043 + 3.094 3.116 3.152 3.199 3.229 3.255 3.307 3.312 + 3.332 3.348 3.363 3.393 3.431 3.437 3.467 3.483 + 3.503 3.546 3.570 3.579 3.643 3.650 3.661 3.699 + 3.736 3.757 3.800 3.851 3.862 3.885 3.903 3.937 + 3.945 3.972 3.995 4.029 4.061 4.083 4.099 4.127 + 4.137 4.160 4.206 4.251 4.291 4.302 4.332 4.346 + 4.417 4.449 4.465 4.634 4.706 4.720 4.797 4.824 + 4.840 4.905 4.935 4.939 4.958 5.036 5.073 5.089 + 5.140 5.222 5.283 5.296 5.335 5.377 5.387 5.422 + 5.513 5.561 5.672 5.742 5.748 5.802 5.819 5.872 + 6.046 6.074 6.131 6.724 11.661 12.731 13.500 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.568 -0.504 + -0.479 -0.474 -0.421 -0.396 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.191 0.227 + 0.257 0.298 0.328 0.331 0.366 0.380 0.416 0.451 + 0.466 0.481 0.509 0.512 0.521 0.531 0.535 0.587 + 0.601 0.606 0.614 0.648 0.780 0.791 0.861 0.887 + 0.920 0.937 0.980 1.006 1.018 1.037 1.092 1.097 + 1.105 1.143 1.163 1.198 1.229 1.246 1.280 1.292 + 1.309 1.335 1.337 1.374 1.380 1.410 1.457 1.509 + 1.559 1.565 1.596 1.627 1.689 1.727 1.818 1.851 + 2.211 2.243 2.299 2.373 2.398 2.486 2.499 2.538 + 2.596 2.638 2.673 2.685 2.807 2.826 2.847 2.853 + 2.885 2.944 2.946 2.983 3.008 3.021 3.038 3.043 + 3.094 3.116 3.152 3.199 3.229 3.255 3.307 3.312 + 3.332 3.348 3.363 3.393 3.431 3.437 3.467 3.483 + 3.503 3.546 3.570 3.579 3.643 3.650 3.661 3.699 + 3.736 3.757 3.800 3.851 3.862 3.885 3.903 3.937 + 3.945 3.972 3.995 4.029 4.061 4.083 4.099 4.127 + 4.137 4.160 4.206 4.251 4.291 4.302 4.332 4.346 + 4.417 4.449 4.465 4.634 4.706 4.720 4.797 4.824 + 4.840 4.905 4.935 4.939 4.958 5.036 5.073 5.089 + 5.140 5.222 5.283 5.296 5.335 5.377 5.387 5.422 + 5.513 5.561 5.672 5.742 5.748 5.802 5.819 5.872 + 6.046 6.074 6.131 6.724 11.661 12.731 13.500 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328495 0.000000 + 2 C -0.114000 0.000000 + 3 N -0.422523 0.000000 + 4 H 0.100668 0.000000 + 5 H 0.097074 0.000000 + 6 H 0.104178 0.000000 + 7 H 0.110559 0.000000 + 8 H 0.111890 0.000000 + 9 H 0.170976 0.000000 + 10 H 0.169672 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0998 Y -0.5002 Z 0.4262 + Tot 1.2812 + Quadrupole Moments (Debye-Ang) + XX -24.4830 XY 2.1002 YY -20.0402 + XZ -0.2118 YZ 0.0648 ZZ -19.1699 + Octopole Moments (Debye-Ang^2) + XXX 3.3857 XXY -3.3598 XYY -0.7150 + YYY 0.3039 XXZ -0.7991 XYZ 1.0040 + YYZ 0.9813 XZZ -2.4202 YZZ -0.0543 + ZZZ 2.9633 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.8067 XXXY 26.8890 XXYY -35.6055 + XYYY 20.0498 YYYY -52.2861 XXXZ 19.2393 + XXYZ -2.6759 XYYZ 4.5695 YYYZ -3.1547 + XXZZ -37.6260 XYZZ 6.2266 YYZZ -17.6613 + XZZZ 15.0319 YZZZ -1.4146 ZZZZ -69.2888 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008482 -0.0001201 -0.0011577 -0.0000205 -0.0000183 0.0013630 + 2 -0.0011342 0.0001648 -0.0029784 -0.0010036 0.0019159 0.0008560 + 3 0.0015089 0.0004435 -0.0006918 0.0004846 -0.0004176 -0.0013761 + 7 8 9 10 + 1 -0.0008937 0.0015333 -0.0002357 0.0003978 + 2 0.0015041 0.0002647 0.0001648 0.0002461 + 3 0.0002091 -0.0000372 0.0003878 -0.0005110 + Max gradient component = 2.978E-03 + RMS gradient = 1.017E-03 + Gradient time: CPU 5.94 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1921096860 -0.4000681378 -0.1649093736 + 2 C -0.1924265673 0.1856625909 -0.4912062071 + 3 N -1.1091092680 0.3274516522 0.6377418343 + 4 H 1.5354654003 -1.0947668646 -0.9318861593 + 5 H 1.1578977849 -0.9383154135 0.7797371909 + 6 H 1.9487973417 0.3810681324 -0.0690230697 + 7 H -0.7020499836 -0.4245804825 -1.2346009680 + 8 H -0.0683563637 1.1689098916 -0.9454440589 + 9 H -1.2666978830 -0.5741034414 1.0719836567 + 10 H -0.6916332940 0.9171396054 1.3479648953 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148732558 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 139.999 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913481 0.014294 0.045035 0.071784 0.074321 0.081022 + 0.082852 0.115546 0.151939 0.159965 0.160000 0.160593 + 0.217766 0.223045 0.283995 0.348188 0.348788 0.348931 + 0.349335 0.367021 0.370391 0.454963 0.458161 1.117551 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000416 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00027260 + Step Taken. Stepsize is 0.115566 + + Maximum Tolerance Cnvgd? + Gradient 0.003374 0.000300 NO + Displacement 0.079601 0.001200 NO + Energy change -0.000876 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.102917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1936533381 -0.3947478915 -0.1687606220 + 2 C -0.1905227591 0.1909478705 -0.4920868603 + 3 N -1.1059355803 0.3301731248 0.6388180655 + 4 H 1.5345611275 -1.0873477108 -0.9382913770 + 5 H 1.1465493364 -0.9590187029 0.7620160692 + 6 H 1.9490544428 0.3803212099 -0.0401697766 + 7 H -0.6979504210 -0.4367277051 -1.2235416165 + 8 H -0.0783149983 1.1680957019 -0.9613579335 + 9 H -1.2509270446 -0.5715102169 1.0772332712 + 10 H -0.6961705884 0.9282118529 1.3464985204 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7680659710 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537375 + N ( 3) 2.542794 1.461612 + H ( 4) 1.089996 2.192955 3.386571 + H ( 5) 1.089480 2.164015 2.598246 1.748733 + H ( 6) 1.089908 2.194967 3.129937 1.769881 1.755377 + H ( 7) 2.166216 1.089259 2.054987 2.342815 2.759965 3.012403 + H ( 8) 2.165316 1.089782 2.078144 2.772891 2.999154 2.362076 + H ( 9) 2.749494 2.041706 1.013047 3.476690 2.448963 3.520576 + H ( 10) 2.760012 2.044415 1.013099 3.776097 2.701643 3.036486 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740157 + H ( 9) 2.370130 2.925252 + H ( 10) 2.910012 2.401144 1.621550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0710027303 3.47E-02 + 2 -134.9319256689 1.34E-02 + 3 -135.0971876452 3.98E-03 + 4 -135.1193703123 2.86E-03 + 5 -135.1485807924 2.90E-04 + 6 -135.1488872536 5.84E-05 + 7 -135.1489021008 8.49E-06 + 8 -135.1489024458 3.07E-06 + 9 -135.1489024821 8.99E-07 + 10 -135.1489024861 1.10E-07 + 11 -135.1489024862 2.64E-08 + 12 -135.1489024859 5.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.38 s + SCF energy in the final basis set = -135.1489024859 + Total energy in the final basis set = -135.1489024859 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.480 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.257 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.467 0.481 0.509 0.512 0.522 0.532 0.536 0.587 + 0.601 0.606 0.613 0.650 0.779 0.787 0.858 0.888 + 0.918 0.935 0.982 1.008 1.016 1.036 1.093 1.097 + 1.107 1.144 1.162 1.206 1.229 1.246 1.276 1.289 + 1.307 1.335 1.337 1.376 1.379 1.412 1.460 1.505 + 1.559 1.569 1.597 1.626 1.689 1.729 1.822 1.850 + 2.211 2.242 2.301 2.372 2.398 2.478 2.499 2.541 + 2.598 2.640 2.673 2.684 2.805 2.834 2.847 2.851 + 2.882 2.940 2.949 2.982 3.010 3.019 3.035 3.045 + 3.094 3.117 3.150 3.200 3.227 3.255 3.305 3.310 + 3.336 3.350 3.362 3.393 3.430 3.438 3.471 3.484 + 3.503 3.542 3.571 3.575 3.642 3.653 3.663 3.705 + 3.733 3.764 3.796 3.846 3.858 3.885 3.903 3.939 + 3.947 3.972 3.994 4.034 4.067 4.084 4.102 4.127 + 4.135 4.160 4.207 4.247 4.291 4.303 4.331 4.347 + 4.413 4.448 4.467 4.643 4.703 4.717 4.797 4.824 + 4.840 4.905 4.930 4.937 4.955 5.042 5.072 5.096 + 5.138 5.226 5.283 5.300 5.329 5.376 5.392 5.416 + 5.513 5.560 5.673 5.744 5.748 5.803 5.822 5.873 + 6.046 6.075 6.129 6.726 11.684 12.740 13.473 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.480 -0.474 -0.420 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.190 0.227 + 0.257 0.298 0.326 0.331 0.365 0.380 0.417 0.451 + 0.467 0.481 0.509 0.512 0.522 0.532 0.536 0.587 + 0.601 0.606 0.613 0.650 0.779 0.787 0.858 0.888 + 0.918 0.935 0.982 1.008 1.016 1.036 1.093 1.097 + 1.107 1.144 1.162 1.206 1.229 1.246 1.276 1.289 + 1.307 1.335 1.337 1.376 1.379 1.412 1.460 1.505 + 1.559 1.569 1.597 1.626 1.689 1.729 1.822 1.850 + 2.211 2.242 2.301 2.372 2.398 2.478 2.499 2.541 + 2.598 2.640 2.673 2.684 2.805 2.834 2.847 2.851 + 2.882 2.940 2.949 2.982 3.010 3.019 3.035 3.045 + 3.094 3.117 3.150 3.200 3.227 3.255 3.305 3.310 + 3.336 3.350 3.362 3.393 3.430 3.438 3.471 3.484 + 3.503 3.542 3.571 3.575 3.642 3.653 3.663 3.705 + 3.733 3.764 3.796 3.846 3.858 3.885 3.903 3.939 + 3.947 3.972 3.994 4.034 4.067 4.084 4.102 4.127 + 4.135 4.160 4.207 4.247 4.291 4.303 4.331 4.347 + 4.413 4.448 4.467 4.643 4.703 4.717 4.797 4.824 + 4.840 4.905 4.930 4.937 4.955 5.042 5.072 5.096 + 5.138 5.226 5.283 5.300 5.329 5.376 5.392 5.416 + 5.513 5.560 5.673 5.744 5.748 5.803 5.822 5.873 + 6.046 6.075 6.129 6.726 11.684 12.740 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328456 0.000000 + 2 C -0.113463 0.000000 + 3 N -0.422405 0.000000 + 4 H 0.101110 0.000000 + 5 H 0.095344 0.000000 + 6 H 0.105413 0.000000 + 7 H 0.109517 0.000000 + 8 H 0.112419 0.000000 + 9 H 0.170887 0.000000 + 10 H 0.169634 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1032 Y -0.4928 Z 0.4295 + Tot 1.2824 + Quadrupole Moments (Debye-Ang) + XX -24.5320 XY 2.0568 YY -19.9670 + XZ -0.1938 YZ 0.0775 ZZ -19.1977 + Octopole Moments (Debye-Ang^2) + XXX 3.3762 XXY -3.3315 XYY -0.7488 + YYY 0.1339 XXZ -0.7296 XYZ 1.0108 + YYZ 1.0069 XZZ -2.4818 YZZ -0.0634 + ZZZ 3.0060 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.5503 XXXY 26.8322 XXYY -35.5159 + XYYY 19.9344 YYYY -52.2928 XXXZ 19.4981 + XXYZ -2.5775 XYYZ 4.5838 YYYZ -3.1641 + XXZZ -37.6916 XYZZ 6.2124 YYZZ -17.6036 + XZZZ 14.9684 YZZZ -1.4746 ZZZZ -69.4804 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007578 0.0008258 -0.0013663 -0.0011154 -0.0000272 0.0005727 + 2 0.0013101 0.0027291 -0.0036059 -0.0025585 0.0007577 0.0005212 + 3 -0.0012136 0.0009009 -0.0005885 0.0016073 -0.0003299 -0.0002772 + 7 8 9 10 + 1 -0.0007677 0.0010854 -0.0000915 0.0001263 + 2 0.0005670 -0.0000375 0.0001059 0.0002110 + 3 0.0004280 -0.0005168 0.0003846 -0.0003949 + Max gradient component = 3.606E-03 + RMS gradient = 1.191E-03 + Gradient time: CPU 5.98 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1936533381 -0.3947478915 -0.1687606220 + 2 C -0.1905227591 0.1909478705 -0.4920868603 + 3 N -1.1059355803 0.3301731248 0.6388180655 + 4 H 1.5345611275 -1.0873477108 -0.9382913770 + 5 H 1.1465493364 -0.9590187029 0.7620160692 + 6 H 1.9490544428 0.3803212099 -0.0401697766 + 7 H -0.6979504210 -0.4367277051 -1.2235416165 + 8 H -0.0783149983 1.1680957019 -0.9613579335 + 9 H -1.2509270446 -0.5715102169 1.0772332712 + 10 H -0.6961705884 0.9282118529 1.3464985204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148902486 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013765 0.045019 0.071779 0.073948 0.081039 0.082829 + 0.115552 0.142795 0.159655 0.159984 0.160000 0.160356 + 0.195993 0.220320 0.283956 0.347953 0.348760 0.348930 + 0.349103 0.352472 0.369055 0.454960 0.457802 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005342 + Step Taken. Stepsize is 0.035570 + + Maximum Tolerance Cnvgd? + Gradient 0.001616 0.000300 NO + Displacement 0.019859 0.001200 NO + Energy change -0.000170 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.038112 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1947911929 -0.3931176846 -0.1701447341 + 2 C -0.1896137193 0.1923614992 -0.4915944085 + 3 N -1.1051891863 0.3324712723 0.6389741152 + 4 H 1.5325899872 -1.0851846738 -0.9411737857 + 5 H 1.1442645770 -0.9664781235 0.7563051613 + 6 H 1.9504006340 0.3783279907 -0.0318660234 + 7 H -0.6913583036 -0.4426686510 -1.2213685256 + 8 H -0.0864640791 1.1688126304 -0.9633191366 + 9 H -1.2468431582 -0.5692263487 1.0782278267 + 10 H -0.6985810915 0.9330996218 1.3463172512 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7694299098 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537105 + N ( 3) 2.543828 1.461538 + H ( 4) 1.089748 2.190943 3.385926 + H ( 5) 1.090690 2.163191 2.600207 1.745372 + H ( 6) 1.088667 2.196724 3.128699 1.772929 1.754871 + H ( 7) 2.159881 1.089762 2.057419 2.331798 2.748651 3.011286 + H ( 8) 2.170338 1.089321 2.074756 2.775307 3.005207 2.375140 + H ( 9) 2.747913 2.040121 1.012950 3.474111 2.445167 3.514617 + H ( 10) 2.764664 2.045889 1.013123 3.779446 2.711566 3.037147 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740505 + H ( 9) 2.369119 2.921502 + H ( 10) 2.913040 2.400972 1.621557 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0716061802 3.47E-02 + 2 -134.9319768398 1.34E-02 + 3 -135.0972266596 3.98E-03 + 4 -135.1194061922 2.86E-03 + 5 -135.1486106901 2.90E-04 + 6 -135.1489175039 5.84E-05 + 7 -135.1489323417 8.49E-06 + 8 -135.1489326871 3.08E-06 + 9 -135.1489327236 8.97E-07 + 10 -135.1489327276 1.11E-07 + 11 -135.1489327276 2.68E-08 + 12 -135.1489327275 5.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.71 s + SCF energy in the final basis set = -135.1489327275 + Total energy in the final basis set = -135.1489327275 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.537 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.379 1.413 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.499 2.543 + 2.598 2.641 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.046 + 3.094 3.117 3.150 3.200 3.228 3.254 3.305 3.311 + 3.337 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.857 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.135 4.160 4.207 4.246 4.291 4.304 4.331 4.347 + 4.412 4.448 4.467 4.646 4.702 4.717 4.796 4.825 + 4.841 4.905 4.929 4.937 4.953 5.044 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.744 5.748 5.804 5.823 5.873 + 6.046 6.076 6.129 6.726 11.691 12.744 13.468 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.418 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.537 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.379 1.413 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.499 2.543 + 2.598 2.641 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.046 + 3.094 3.117 3.150 3.200 3.228 3.254 3.305 3.311 + 3.337 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.857 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.135 4.160 4.207 4.246 4.291 4.304 4.331 4.347 + 4.412 4.448 4.467 4.646 4.702 4.717 4.796 4.825 + 4.841 4.905 4.929 4.937 4.953 5.044 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.744 5.748 5.804 5.823 5.873 + 6.046 6.076 6.129 6.726 11.691 12.744 13.468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328425 0.000000 + 2 C -0.113423 0.000000 + 3 N -0.422289 0.000000 + 4 H 0.101201 0.000000 + 5 H 0.094631 0.000000 + 6 H 0.106100 0.000000 + 7 H 0.109061 0.000000 + 8 H 0.112710 0.000000 + 9 H 0.170587 0.000000 + 10 H 0.169847 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1035 Y -0.4905 Z 0.4323 + Tot 1.2826 + Quadrupole Moments (Debye-Ang) + XX -24.5496 XY 2.0353 YY -19.9406 + XZ -0.1904 YZ 0.0925 ZZ -19.2053 + Octopole Moments (Debye-Ang^2) + XXX 3.3713 XXY -3.3215 XYY -0.7700 + YYY 0.0774 XXZ -0.6928 XYZ 1.0117 + YYZ 1.0138 XZZ -2.5052 YZZ -0.0702 + ZZZ 3.0132 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.5131 XXXY 26.8890 XXYY -35.5207 + XYYY 19.9447 YYYY -52.3363 XXXZ 19.5792 + XXYZ -2.5625 XYYZ 4.6025 YYYZ -3.1942 + XXZZ -37.7205 XYZZ 6.2085 YYZZ -17.5829 + XZZZ 14.9602 YZZZ -1.4968 ZZZZ -69.4978 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015537 0.0010804 -0.0012461 -0.0015713 0.0000081 0.0000398 + 2 0.0023296 0.0031907 -0.0029843 -0.0029893 0.0001562 0.0000695 + 3 -0.0024663 0.0011366 -0.0005372 0.0019833 0.0000044 0.0000322 + 7 8 9 10 + 1 -0.0001735 0.0002726 0.0000761 -0.0000398 + 2 -0.0000095 -0.0000939 0.0001129 0.0002181 + 3 0.0001238 -0.0001843 0.0001339 -0.0002263 + Max gradient component = 3.191E-03 + RMS gradient = 1.329E-03 + Gradient time: CPU 5.99 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1947911929 -0.3931176846 -0.1701447341 + 2 C -0.1896137193 0.1923614992 -0.4915944085 + 3 N -1.1051891863 0.3324712723 0.6389741152 + 4 H 1.5325899872 -1.0851846738 -0.9411737857 + 5 H 1.1442645770 -0.9664781235 0.7563051613 + 6 H 1.9504006340 0.3783279907 -0.0318660234 + 7 H -0.6913583036 -0.4426686510 -1.2213685256 + 8 H -0.0864640791 1.1688126304 -0.9633191366 + 9 H -1.2468431582 -0.5692263487 1.0782278267 + 10 H -0.6985810915 0.9330996218 1.3463172512 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148932727 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014688 0.043202 0.071729 0.073466 0.080985 0.082517 + 0.115572 0.129919 0.159157 0.159986 0.160222 0.160350 + 0.187507 0.220302 0.283934 0.346123 0.348713 0.348882 + 0.349123 0.350123 0.368678 0.454978 0.457346 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000291 + Step Taken. Stepsize is 0.006708 + + Maximum Tolerance Cnvgd? + Gradient 0.000292 0.000300 YES + Displacement 0.005050 0.001200 NO + Energy change -0.000030 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006142 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1950381007 -0.3928948356 -0.1701237217 + 2 C -0.1894747926 0.1922696386 -0.4914671203 + 3 N -1.1049520350 0.3330339898 0.6389817137 + 4 H 1.5319053288 -1.0851636109 -0.9412971487 + 5 H 1.1444856152 -0.9664937374 0.7564552342 + 6 H 1.9509709245 0.3780784807 -0.0322026019 + 7 H -0.6897403400 -0.4434992399 -1.2217206029 + 8 H -0.0880760098 1.1689517993 -0.9629200941 + 9 H -1.2480536213 -0.5686838092 1.0776945072 + 10 H -0.6981063174 0.9327988574 1.3469575749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7698825908 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537061 + N ( 3) 2.543930 1.461447 + H ( 4) 1.089690 2.190281 3.385496 + H ( 5) 1.090926 2.163214 2.600489 1.745434 + H ( 6) 1.088511 2.197034 3.129087 1.772892 1.755071 + H ( 7) 2.158890 1.089834 2.058547 2.329395 2.747924 3.010531 + H ( 8) 2.171238 1.089246 2.073375 2.775940 3.005925 2.376853 + H ( 9) 2.748936 2.040075 1.012937 3.474371 2.446567 3.515962 + H ( 10) 2.764597 2.046190 1.013149 3.779052 2.711301 3.037665 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740395 + H ( 9) 2.369535 2.920451 + H ( 10) 2.914168 2.400717 1.621541 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0717363064 3.47E-02 + 2 -134.9319921503 1.34E-02 + 3 -135.0972278884 3.98E-03 + 4 -135.1194058966 2.86E-03 + 5 -135.1486127055 2.90E-04 + 6 -135.1489193962 5.84E-05 + 7 -135.1489342343 8.49E-06 + 8 -135.1489345797 3.08E-06 + 9 -135.1489346162 8.97E-07 + 10 -135.1489346202 1.11E-07 + 11 -135.1489346203 2.70E-08 + 12 -135.1489346201 5.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.66 s + SCF energy in the final basis set = -135.1489346201 + Total energy in the final basis set = -135.1489346201 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.150 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.160 4.207 4.245 4.290 4.304 4.331 4.347 + 4.412 4.447 4.467 4.647 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.744 13.469 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.228 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.461 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.683 2.805 2.835 2.847 2.851 + 2.881 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.150 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.938 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.160 4.207 4.245 4.290 4.304 4.331 4.347 + 4.412 4.447 4.467 4.647 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.138 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.744 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328392 0.000000 + 2 C -0.113397 0.000000 + 3 N -0.422319 0.000000 + 4 H 0.101156 0.000000 + 5 H 0.094569 0.000000 + 6 H 0.106202 0.000000 + 7 H 0.109015 0.000000 + 8 H 0.112729 0.000000 + 9 H 0.170522 0.000000 + 10 H 0.169915 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1020 Y -0.4921 Z 0.4324 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -24.5465 XY 2.0373 YY -19.9432 + XZ -0.1909 YZ 0.0949 ZZ -19.2037 + Octopole Moments (Debye-Ang^2) + XXX 3.3530 XXY -3.3265 XYY -0.7717 + YYY 0.0665 XXZ -0.6863 XYZ 1.0140 + YYZ 1.0099 XZZ -2.5093 YZZ -0.0722 + ZZZ 3.0124 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4853 XXXY 26.9150 XXYY -35.5307 + XYYY 19.9558 YYYY -52.3449 XXXZ 19.5690 + XXYZ -2.5733 XYYZ 4.6097 YYYZ -3.2054 + XXZZ -37.7229 XYZZ 6.2088 YYZZ -17.5845 + XZZZ 14.9597 YZZZ -1.4948 ZZZZ -69.4889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016282 0.0010625 -0.0011216 -0.0016358 -0.0000050 -0.0000086 + 2 0.0024391 0.0030606 -0.0027526 -0.0029644 0.0000620 -0.0000074 + 3 -0.0025684 0.0011283 -0.0005648 0.0019897 0.0001198 0.0000154 + 7 8 9 10 + 1 -0.0000007 0.0000685 0.0000819 -0.0000694 + 2 -0.0000818 -0.0000846 0.0001130 0.0002161 + 3 -0.0000068 -0.0000675 0.0001043 -0.0001500 + Max gradient component = 3.061E-03 + RMS gradient = 1.313E-03 + Gradient time: CPU 6.02 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1950381007 -0.3928948356 -0.1701237217 + 2 C -0.1894747926 0.1922696386 -0.4914671203 + 3 N -1.1049520350 0.3330339898 0.6389817137 + 4 H 1.5319053288 -1.0851636109 -0.9412971487 + 5 H 1.1444856152 -0.9664937374 0.7564552342 + 6 H 1.9509709245 0.3780784807 -0.0322026019 + 7 H -0.6897403400 -0.4434992399 -1.2217206029 + 8 H -0.0880760098 1.1689517993 -0.9629200941 + 9 H -1.2480536213 -0.5686838092 1.0776945072 + 10 H -0.6981063174 0.9327988574 1.3469575749 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148934620 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014652 0.022219 0.071668 0.074333 0.080970 0.082684 + 0.115531 0.150326 0.159951 0.160015 0.160273 0.161368 + 0.208467 0.220302 0.284333 0.348343 0.348821 0.349050 + 0.349123 0.359174 0.367882 0.455203 0.457730 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000128 + Step Taken. Stepsize is 0.007531 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.005756 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006459 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1952491070 -0.3926495506 -0.1700335021 + 2 C -0.1894224341 0.1921844725 -0.4913543011 + 3 N -1.1047176466 0.3335751520 0.6390271254 + 4 H 1.5316717931 -1.0852592688 -0.9410803479 + 5 H 1.1448810541 -0.9659207002 0.7568279998 + 6 H 1.9513041679 0.3782570193 -0.0328915285 + 7 H -0.6892486595 -0.4439816093 -1.2215770389 + 8 H -0.0887565956 1.1688350260 -0.9630148309 + 9 H -1.2500513977 -0.5683153568 1.0765897062 + 10 H -0.6969125355 0.9316723486 1.3478644584 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7706021935 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537073 + N ( 3) 2.543979 1.461341 + H ( 4) 1.089680 2.190041 3.385318 + H ( 5) 1.090985 2.163223 2.600627 1.745492 + H ( 6) 1.088450 2.197162 3.129335 1.772788 1.755218 + H ( 7) 2.158636 1.089843 2.058897 2.328605 2.747824 3.010244 + H ( 8) 2.171572 1.089240 2.072770 2.776186 3.006144 2.377392 + H ( 9) 2.750350 2.040035 1.012911 3.475084 2.448681 3.517901 + H ( 10) 2.763715 2.046244 1.013151 3.778077 2.709684 3.037401 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740294 + H ( 9) 2.368867 2.919980 + H ( 10) 2.914535 2.401304 1.621578 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17824 function pairs ( 22322 Cartesian) + Smallest overlap matrix eigenvalue = 7.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0718574757 3.47E-02 + 2 -134.9320069354 1.34E-02 + 3 -135.0972299962 3.98E-03 + 4 -135.1194070136 2.86E-03 + 5 -135.1486138991 2.90E-04 + 6 -135.1489204195 5.84E-05 + 7 -135.1489352566 8.49E-06 + 8 -135.1489356021 3.08E-06 + 9 -135.1489356386 8.97E-07 + 10 -135.1489356426 1.11E-07 + 11 -135.1489356427 2.71E-08 + 12 -135.1489356425 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.23 s + SCF energy in the final basis set = -135.1489356425 + Total energy in the final basis set = -135.1489356425 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.229 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.682 2.805 2.835 2.847 2.851 + 2.880 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.151 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.159 4.207 4.246 4.290 4.304 4.331 4.347 + 4.411 4.447 4.467 4.646 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.139 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.745 13.470 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.298 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.858 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.108 1.143 1.162 1.208 1.229 1.245 1.275 1.288 + 1.307 1.335 1.337 1.376 1.378 1.414 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.672 2.682 2.805 2.835 2.847 2.851 + 2.880 2.939 2.950 2.982 3.011 3.017 3.034 3.047 + 3.094 3.117 3.151 3.200 3.228 3.253 3.305 3.311 + 3.336 3.351 3.361 3.393 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.732 3.767 3.793 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.994 4.035 4.068 4.084 4.105 4.128 + 4.136 4.159 4.207 4.246 4.290 4.304 4.331 4.347 + 4.411 4.447 4.467 4.646 4.702 4.717 4.796 4.826 + 4.840 4.905 4.929 4.937 4.952 5.045 5.070 5.100 + 5.139 5.227 5.282 5.302 5.329 5.376 5.394 5.413 + 5.514 5.559 5.673 5.743 5.748 5.805 5.823 5.873 + 6.046 6.076 6.129 6.726 11.690 12.745 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328424 0.000000 + 2 C -0.113359 0.000000 + 3 N -0.422345 0.000000 + 4 H 0.101122 0.000000 + 5 H 0.094578 0.000000 + 6 H 0.106260 0.000000 + 7 H 0.108996 0.000000 + 8 H 0.112709 0.000000 + 9 H 0.170523 0.000000 + 10 H 0.169939 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1001 Y -0.4952 Z 0.4321 + Tot 1.2814 + Quadrupole Moments (Debye-Ang) + XX -24.5393 XY 2.0440 YY -19.9494 + XZ -0.1906 YZ 0.0951 ZZ -19.2033 + Octopole Moments (Debye-Ang^2) + XXX 3.3271 XXY -3.3401 XYY -0.7680 + YYY 0.0490 XXZ -0.6834 XYZ 1.0186 + YYZ 1.0028 XZZ -2.5105 YZZ -0.0739 + ZZZ 3.0111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4548 XXXY 26.9381 XXYY -35.5407 + XYYY 19.9659 YYYY -52.3501 XXXZ 19.5523 + XXYZ -2.5869 XYYZ 4.6173 YYYZ -3.2163 + XXZZ -37.7255 XYZZ 6.2109 YYZZ -17.5888 + XZZZ 14.9618 YZZZ -1.4928 ZZZZ -69.4796 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016690 0.0010256 -0.0010453 -0.0016527 -0.0000147 -0.0000230 + 2 0.0024840 0.0029706 -0.0026486 -0.0029468 0.0000324 -0.0000408 + 3 -0.0025623 0.0011515 -0.0005909 0.0019843 0.0001498 -0.0000072 + 7 8 9 10 + 1 0.0000619 -0.0000175 0.0000683 -0.0000717 + 2 -0.0000963 -0.0000747 0.0001156 0.0002046 + 3 -0.0000529 -0.0000264 0.0000784 -0.0001242 + Max gradient component = 2.971E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 5.99 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1952491070 -0.3926495506 -0.1700335021 + 2 C -0.1894224341 0.1921844725 -0.4913543011 + 3 N -1.1047176466 0.3335751520 0.6390271254 + 4 H 1.5316717931 -1.0852592688 -0.9410803479 + 5 H 1.1448810541 -0.9659207002 0.7568279998 + 6 H 1.9513041679 0.3782570193 -0.0328915285 + 7 H -0.6892486595 -0.4439816093 -1.2215770389 + 8 H -0.0887565956 1.1688350260 -0.9630148309 + 9 H -1.2500513977 -0.5683153568 1.0765897062 + 10 H -0.6969125355 0.9316723486 1.3478644584 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148935643 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006802 0.014948 0.071723 0.074798 0.081117 0.083717 + 0.115791 0.155306 0.159908 0.159986 0.160386 0.166439 + 0.219483 0.236002 0.284261 0.348461 0.348815 0.349091 + 0.349226 0.363796 0.381370 0.455103 0.459426 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000240 + Step Taken. Stepsize is 0.018050 + + Maximum Tolerance Cnvgd? + Gradient 0.000140 0.000300 YES + Displacement 0.012679 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015913 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1956232337 -0.3920162773 -0.1698756750 + 2 C -0.1893438341 0.1921372117 -0.4912096282 + 3 N -1.1041392102 0.3347992707 0.6392570963 + 4 H 1.5315378073 -1.0854724501 -0.9403988726 + 5 H 1.1456582374 -0.9643525436 0.7576083896 + 6 H 1.9517195153 0.3790596009 -0.0342768759 + 7 H -0.6890709892 -0.4449615444 -1.2206739675 + 8 H -0.0894067982 1.1683186107 -0.9640662931 + 9 H -1.2548813384 -0.5676291416 1.0737431132 + 10 H -0.6936997704 0.9285147957 1.3502504537 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7715727506 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537083 + N ( 3) 2.543986 1.461218 + H ( 4) 1.089691 2.189861 3.385156 + H ( 5) 1.091005 2.163156 2.600652 1.745509 + H ( 6) 1.088406 2.197244 3.129517 1.772700 1.755441 + H ( 7) 2.158484 1.089835 2.059042 2.328070 2.747653 3.010037 + H ( 8) 2.171793 1.089271 2.072458 2.776256 3.006299 2.377737 + H ( 9) 2.753616 2.040023 1.012857 3.476933 2.453553 3.522246 + H ( 10) 2.761182 2.046363 1.013149 3.775566 2.705071 3.035961 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740149 + H ( 9) 2.366334 2.919677 + H ( 10) 2.914809 2.403901 1.621674 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719931771 3.47E-02 + 2 -134.9320282923 1.34E-02 + 3 -135.0972332295 3.98E-03 + 4 -135.1194087254 2.86E-03 + 5 -135.1486157921 2.90E-04 + 6 -135.1489220285 5.84E-05 + 7 -135.1489368655 8.50E-06 + 8 -135.1489372112 3.08E-06 + 9 -135.1489372476 8.97E-07 + 10 -135.1489372517 1.11E-07 + 11 -135.1489372517 2.74E-08 + 12 -135.1489372515 6.20E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.98 s + SCF energy in the final basis set = -135.1489372515 + Total energy in the final basis set = -135.1489372515 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.337 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.034 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.311 + 3.337 3.351 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.733 3.766 3.794 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.290 4.305 4.331 4.348 + 4.411 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.840 4.905 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.805 5.824 5.873 + 6.046 6.076 6.130 6.726 11.690 12.745 13.472 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.780 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.035 1.093 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.337 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.372 2.399 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.034 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.311 + 3.337 3.351 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.643 3.654 3.663 3.707 + 3.733 3.766 3.794 3.844 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.290 4.305 4.331 4.348 + 4.411 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.840 4.905 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.805 5.824 5.873 + 6.046 6.076 6.130 6.726 11.690 12.745 13.472 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328544 0.000000 + 2 C -0.113230 0.000000 + 3 N -0.422420 0.000000 + 4 H 0.101070 0.000000 + 5 H 0.094634 0.000000 + 6 H 0.106353 0.000000 + 7 H 0.108954 0.000000 + 8 H 0.112648 0.000000 + 9 H 0.170585 0.000000 + 10 H 0.169951 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0958 Y -0.5033 Z 0.4309 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.5213 XY 2.0625 YY -19.9655 + XZ -0.1887 YZ 0.0936 ZZ -19.2031 + Octopole Moments (Debye-Ang^2) + XXX 3.2636 XXY -3.3778 XYY -0.7547 + YYY 0.0006 XXZ -0.6794 XYZ 1.0311 + YYZ 0.9840 XZZ -2.5104 YZZ -0.0777 + ZZZ 3.0097 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3738 XXXY 26.9831 XXYY -35.5600 + XYYY 19.9851 YYYY -52.3596 XXXZ 19.5171 + XXYZ -2.6178 XYYZ 4.6349 YYYZ -3.2410 + XXZZ -37.7331 XYZZ 6.2167 YYZZ -17.6011 + XZZZ 14.9694 YZZZ -1.4890 ZZZZ -69.4687 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0017097 0.0009771 -0.0009440 -0.0016637 -0.0000302 -0.0000318 + 2 0.0025436 0.0028802 -0.0025452 -0.0029356 0.0000092 -0.0000644 + 3 -0.0025242 0.0011850 -0.0005987 0.0019780 0.0001573 -0.0000377 + 7 8 9 10 + 1 0.0001136 -0.0000841 0.0000157 -0.0000621 + 2 -0.0001073 -0.0000660 0.0001159 0.0001696 + 3 -0.0000830 -0.0000220 0.0000363 -0.0000910 + Max gradient component = 2.936E-03 + RMS gradient = 1.286E-03 + Gradient time: CPU 5.93 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1956232337 -0.3920162773 -0.1698756750 + 2 C -0.1893438341 0.1921372117 -0.4912096282 + 3 N -1.1041392102 0.3347992707 0.6392570963 + 4 H 1.5315378073 -1.0854724501 -0.9403988726 + 5 H 1.1456582374 -0.9643525436 0.7576083896 + 6 H 1.9517195153 0.3790596009 -0.0342768759 + 7 H -0.6890709892 -0.4449615444 -1.2206739675 + 8 H -0.0894067982 1.1683186107 -0.9640662931 + 9 H -1.2548813384 -0.5676291416 1.0737431132 + 10 H -0.6936997704 0.9285147957 1.3502504537 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148937252 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004624 0.015161 0.071845 0.074838 0.081209 0.084290 + 0.115798 0.154674 0.159898 0.160002 0.160426 0.166514 + 0.218859 0.229522 0.284225 0.348454 0.348811 0.349076 + 0.349334 0.361186 0.380018 0.455062 0.459241 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000107 + Step Taken. Stepsize is 0.011848 + + Maximum Tolerance Cnvgd? + Gradient 0.000187 0.000300 YES + Displacement 0.007235 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7717618432 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537094 + N ( 3) 2.543940 1.461220 + H ( 4) 1.089715 2.190039 3.385254 + H ( 5) 1.090948 2.163082 2.600499 1.745445 + H ( 6) 1.088447 2.197192 3.129379 1.772759 1.755446 + H ( 7) 2.158660 1.089809 2.058623 2.328629 2.747533 3.010270 + H ( 8) 2.171643 1.089306 2.072945 2.776056 3.006229 2.377520 + H ( 9) 2.755443 2.039966 1.012825 3.478053 2.456341 3.524623 + H ( 10) 2.759261 2.046373 1.013142 3.773821 2.701643 3.034448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740151 + H ( 9) 2.363954 2.919906 + H ( 10) 2.914506 2.406230 1.621732 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22286 Cartesian) + Smallest overlap matrix eigenvalue = 7.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719838170 3.47E-02 + 2 -134.9320315454 1.34E-02 + 3 -135.0972355039 3.98E-03 + 4 -135.1194108092 2.86E-03 + 5 -135.1486165541 2.90E-04 + 6 -135.1489227232 5.84E-05 + 7 -135.1489375603 8.50E-06 + 8 -135.1489379061 3.08E-06 + 9 -135.1489379426 8.97E-07 + 10 -135.1489379466 1.12E-07 + 11 -135.1489379466 2.76E-08 + 12 -135.1489379465 6.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.75 s + SCF energy in the final basis set = -135.1489379465 + Total energy in the final basis set = -135.1489379465 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328663 0.000000 + 2 C -0.113132 0.000000 + 3 N -0.422450 0.000000 + 4 H 0.101065 0.000000 + 5 H 0.094689 0.000000 + 6 H 0.106385 0.000000 + 7 H 0.108924 0.000000 + 8 H 0.112607 0.000000 + 9 H 0.170655 0.000000 + 10 H 0.169920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0935 Y -0.5091 Z 0.4298 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.5097 XY 2.0755 YY -19.9764 + XZ -0.1862 YZ 0.0914 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.2251 XXY -3.4054 XYY -0.7432 + YYY -0.0347 XXZ -0.6793 XYZ 1.0401 + YYZ 0.9709 XZZ -2.5074 YZZ -0.0802 + ZZZ 3.0099 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3194 XXXY 27.0052 XXYY -35.5696 + XYYY 19.9949 YYYY -52.3652 XXXZ 19.4988 + XXYZ -2.6355 XYYZ 4.6459 YYYZ -3.2557 + XXZZ -37.7396 XYZZ 6.2211 YYZZ -17.6102 + XZZZ 14.9756 YZZZ -1.4878 ZZZZ -69.4685 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016998 0.0009751 -0.0009458 -0.0016505 -0.0000295 -0.0000178 + 2 0.0025373 0.0029215 -0.0025676 -0.0029485 0.0000267 -0.0000446 + 3 -0.0025011 0.0011959 -0.0005735 0.0019815 0.0001260 -0.0000337 + 7 8 9 10 + 1 0.0000790 -0.0000475 -0.0000214 -0.0000412 + 2 -0.0001045 -0.0000731 0.0001120 0.0001408 + 3 -0.0000413 -0.0000704 0.0000115 -0.0000948 + Max gradient component = 2.948E-03 + RMS gradient = 1.288E-03 + Gradient time: CPU 5.98 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148937946 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004747 0.015075 0.071497 0.073494 0.080829 0.082454 + 0.115794 0.143269 0.159744 0.160008 0.160220 0.160849 + 0.197217 0.220414 0.284213 0.348089 0.348729 0.348911 + 0.349136 0.353054 0.369448 0.455146 0.457802 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003535 + + Maximum Tolerance Cnvgd? + Gradient 0.000103 0.000300 YES + Displacement 0.002234 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537094 + N ( 3) 2.543940 1.461220 + H ( 4) 1.089715 2.190039 3.385254 + H ( 5) 1.090948 2.163082 2.600499 1.745445 + H ( 6) 1.088447 2.197192 3.129379 1.772759 1.755446 + H ( 7) 2.158660 1.089809 2.058623 2.328629 2.747533 3.010270 + H ( 8) 2.171643 1.089306 2.072945 2.776056 3.006229 2.377520 + H ( 9) 2.755443 2.039966 1.012825 3.478053 2.456341 3.524623 + H ( 10) 2.759261 2.046373 1.013142 3.773821 2.701643 3.034448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740151 + H ( 9) 2.363954 2.919906 + H ( 10) 2.914506 2.406230 1.621732 + + Final energy is -135.148937946460 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089306 +H 1 1.089809 2 105.985305 +N 1 1.461220 2 107.841357 3 113.964896 0 +H 4 1.012825 1 109.755654 2 -176.913010 0 +H 4 1.013142 1 110.275156 2 66.243611 0 +C 1 1.537094 2 110.391083 3 -118.293740 0 +H 7 1.088447 1 112.495997 2 -26.075226 0 +H 7 1.089715 1 111.837817 2 96.927558 0 +H 7 1.090948 1 109.619314 2 -145.386827 0 +$end + +PES scan, value: 140.0000 energy: -135.1489379465 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537094 + N ( 3) 2.543940 1.461220 + H ( 4) 1.089715 2.190039 3.385254 + H ( 5) 1.090948 2.163082 2.600499 1.745445 + H ( 6) 1.088447 2.197192 3.129379 1.772759 1.755446 + H ( 7) 2.158660 1.089809 2.058623 2.328629 2.747533 3.010270 + H ( 8) 2.171643 1.089306 2.072945 2.776056 3.006229 2.377520 + H ( 9) 2.755443 2.039966 1.012825 3.478053 2.456341 3.524623 + H ( 10) 2.759261 2.046373 1.013142 3.773821 2.701643 3.034448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740151 + H ( 9) 2.363954 2.919906 + H ( 10) 2.914506 2.406230 1.621732 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0719838232 3.47E-02 + 2 -134.9320315516 1.34E-02 + 3 -135.0972355101 3.98E-03 + 4 -135.1194108154 2.86E-03 + 5 -135.1486165603 2.90E-04 + 6 -135.1489227294 5.84E-05 + 7 -135.1489375665 8.50E-06 + 8 -135.1489379123 3.08E-06 + 9 -135.1489379488 8.97E-07 + 10 -135.1489379528 1.12E-07 + 11 -135.1489379529 2.76E-08 + 12 -135.1489379527 6.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 24.60 s + SCF energy in the final basis set = -135.1489379527 + Total energy in the final basis set = -135.1489379527 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.696 -0.569 -0.503 + -0.481 -0.473 -0.419 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.139 0.157 0.189 0.227 + 0.257 0.299 0.325 0.331 0.365 0.380 0.417 0.452 + 0.467 0.482 0.508 0.512 0.522 0.532 0.536 0.587 + 0.601 0.607 0.614 0.651 0.779 0.786 0.859 0.888 + 0.918 0.934 0.982 1.009 1.015 1.036 1.092 1.097 + 1.109 1.143 1.162 1.207 1.229 1.246 1.274 1.288 + 1.308 1.335 1.338 1.375 1.378 1.413 1.462 1.504 + 1.559 1.570 1.596 1.626 1.689 1.730 1.823 1.849 + 2.212 2.242 2.301 2.371 2.400 2.476 2.500 2.543 + 2.598 2.642 2.673 2.682 2.805 2.835 2.848 2.851 + 2.880 2.939 2.950 2.982 3.011 3.018 3.035 3.048 + 3.094 3.117 3.151 3.200 3.229 3.253 3.305 3.310 + 3.337 3.350 3.360 3.394 3.430 3.438 3.473 3.485 + 3.503 3.540 3.571 3.574 3.644 3.654 3.663 3.707 + 3.733 3.765 3.794 3.845 3.858 3.885 3.903 3.939 + 3.946 3.972 3.993 4.035 4.067 4.084 4.105 4.129 + 4.136 4.159 4.208 4.246 4.289 4.305 4.331 4.348 + 4.410 4.447 4.466 4.646 4.703 4.717 4.796 4.827 + 4.839 4.906 4.929 4.937 4.951 5.045 5.070 5.100 + 5.139 5.227 5.283 5.302 5.329 5.375 5.394 5.413 + 5.514 5.560 5.673 5.743 5.748 5.804 5.824 5.873 + 6.046 6.076 6.130 6.726 11.691 12.744 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328663 0.000000 + 2 C -0.113132 0.000000 + 3 N -0.422450 0.000000 + 4 H 0.101065 0.000000 + 5 H 0.094689 0.000000 + 6 H 0.106385 0.000000 + 7 H 0.108924 0.000000 + 8 H 0.112607 0.000000 + 9 H 0.170655 0.000000 + 10 H 0.169920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0935 Y -0.5091 Z 0.4298 + Tot 1.2805 + Quadrupole Moments (Debye-Ang) + XX -24.5097 XY 2.0755 YY -19.9764 + XZ -0.1862 YZ 0.0914 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.2251 XXY -3.4054 XYY -0.7432 + YYY -0.0347 XXZ -0.6793 XYZ 1.0401 + YYZ 0.9709 XZZ -2.5074 YZZ -0.0802 + ZZZ 3.0099 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3194 XXXY 27.0052 XXYY -35.5696 + XYYY 19.9949 YYYY -52.3652 XXXZ 19.4988 + XXYZ -2.6355 XYYZ 4.6459 YYYZ -3.2557 + XXZZ -37.7396 XYZZ 6.2211 YYZZ -17.6102 + XZZZ 14.9756 YZZZ -1.4878 ZZZZ -69.4685 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016998 0.0009751 -0.0009458 -0.0016505 -0.0000295 -0.0000178 + 2 0.0025373 0.0029215 -0.0025676 -0.0029485 0.0000267 -0.0000446 + 3 -0.0025011 0.0011959 -0.0005735 0.0019815 0.0001260 -0.0000337 + 7 8 9 10 + 1 0.0000790 -0.0000475 -0.0000214 -0.0000412 + 2 -0.0001045 -0.0000731 0.0001120 0.0001408 + 3 -0.0000413 -0.0000704 0.0000115 -0.0000948 + Max gradient component = 2.948E-03 + RMS gradient = 1.288E-03 + Gradient time: CPU 6.05 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1957633367 -0.3915944131 -0.1698221395 + 2 C -0.1893348559 0.1922489846 -0.4912084473 + 3 N -1.1037907746 0.3355592154 0.6394539471 + 4 H 1.5317409665 -1.0855910217 -0.9398659596 + 5 H 1.1460127080 -0.9632560649 0.7580222567 + 6 H 1.9517519313 0.3797597063 -0.0348738342 + 7 H -0.6896342131 -0.4455032110 -1.2196706522 + 8 H -0.0892871321 1.1678745469 -0.9652684812 + 9 H -1.2578238253 -0.5673308197 1.0717471499 + 10 H -0.6914012884 0.9262306101 1.3518439009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148937953 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 140.000 150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053804 0.071872 0.074943 0.081085 + 0.083044 0.115293 0.136555 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220136 0.287779 0.347033 0.348347 + 0.348455 0.348930 0.349927 0.368120 0.454504 0.455028 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01446194 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01556761 + Step Taken. Stepsize is 0.171958 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.296205 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1842907967 -0.4198634602 -0.1594895894 + 2 C -0.2015026479 0.1553856305 -0.4931442381 + 3 N -1.1005785928 0.3584065776 0.6408043000 + 4 H 1.5802020903 -1.0174741526 -0.9802359518 + 5 H 1.1611493308 -1.0134576580 0.7554661139 + 6 H 1.9049975343 0.3817614467 -0.0084024893 + 7 H -0.6843792864 -0.4660293850 -1.2470122743 + 8 H -0.0975017681 1.1435761563 -0.9395685164 + 9 H -1.2803559019 -0.5272890134 1.0980405872 + 10 H -0.6623247018 0.9533813910 1.3338997986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7592466348 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.537095 + N ( 3) 2.542991 1.461299 + H ( 4) 1.089729 2.187997 3.421608 + H ( 5) 1.090887 2.186788 2.647748 1.785576 + H ( 6) 1.088507 2.173376 3.074980 1.734305 1.755973 + H ( 7) 2.162583 1.089791 2.101611 2.345973 2.777692 2.992954 + H ( 8) 2.166993 1.089326 2.029836 2.736144 3.018301 2.336115 + H ( 9) 2.769008 2.040058 1.012838 3.569637 2.512900 3.492430 + H ( 10) 2.743356 2.046276 1.013135 3.777357 2.743738 2.952908 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740625 + H ( 9) 2.420375 2.888388 + H ( 10) 2.945559 2.350289 1.621720 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.88E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0720803688 3.47E-02 + 2 -134.9314727743 1.34E-02 + 3 -135.0968267067 3.99E-03 + 4 -135.1191713755 2.86E-03 + 5 -135.1484654965 2.91E-04 + 6 -135.1487735323 5.86E-05 + 7 -135.1487884205 8.49E-06 + 8 -135.1487887646 3.05E-06 + 9 -135.1487888002 9.01E-07 + 10 -135.1487888043 1.10E-07 + 11 -135.1487888043 2.62E-08 + 12 -135.1487888041 5.29E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.24 s + SCF energy in the final basis set = -135.1487888041 + Total energy in the final basis set = -135.1487888041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.505 + -0.478 -0.472 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.141 0.160 0.187 0.224 + 0.258 0.295 0.329 0.335 0.365 0.379 0.414 0.450 + 0.467 0.483 0.508 0.513 0.522 0.532 0.536 0.586 + 0.599 0.607 0.620 0.651 0.778 0.792 0.856 0.893 + 0.903 0.922 0.981 1.005 1.019 1.041 1.095 1.099 + 1.104 1.142 1.169 1.219 1.231 1.243 1.269 1.281 + 1.319 1.333 1.337 1.369 1.384 1.417 1.453 1.511 + 1.555 1.566 1.595 1.627 1.688 1.735 1.815 1.860 + 2.210 2.246 2.302 2.376 2.396 2.475 2.495 2.540 + 2.594 2.647 2.672 2.679 2.801 2.836 2.847 2.851 + 2.881 2.939 2.948 2.978 3.008 3.018 3.037 3.050 + 3.088 3.121 3.159 3.190 3.239 3.254 3.297 3.317 + 3.325 3.346 3.356 3.401 3.432 3.435 3.462 3.490 + 3.504 3.544 3.565 3.587 3.639 3.655 3.668 3.695 + 3.731 3.761 3.806 3.847 3.874 3.886 3.896 3.929 + 3.937 3.981 4.010 4.033 4.046 4.077 4.109 4.133 + 4.140 4.155 4.202 4.245 4.282 4.296 4.330 4.351 + 4.412 4.438 4.463 4.647 4.711 4.731 4.775 4.835 + 4.850 4.907 4.926 4.944 4.946 5.036 5.081 5.107 + 5.140 5.195 5.267 5.299 5.350 5.372 5.396 5.424 + 5.519 5.556 5.670 5.725 5.765 5.791 5.830 5.876 + 6.039 6.077 6.137 6.725 11.736 12.697 13.488 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.821 -0.695 -0.569 -0.505 + -0.478 -0.472 -0.424 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.116 0.141 0.160 0.187 0.224 + 0.258 0.295 0.329 0.335 0.365 0.379 0.414 0.450 + 0.467 0.483 0.508 0.513 0.522 0.532 0.536 0.586 + 0.599 0.607 0.620 0.651 0.778 0.792 0.856 0.893 + 0.903 0.922 0.981 1.005 1.019 1.041 1.095 1.099 + 1.104 1.142 1.169 1.219 1.231 1.243 1.269 1.281 + 1.319 1.333 1.337 1.369 1.384 1.417 1.453 1.511 + 1.555 1.566 1.595 1.627 1.688 1.735 1.815 1.860 + 2.210 2.246 2.302 2.376 2.396 2.475 2.495 2.540 + 2.594 2.647 2.672 2.679 2.801 2.836 2.847 2.851 + 2.881 2.939 2.948 2.978 3.008 3.018 3.037 3.050 + 3.088 3.121 3.159 3.190 3.239 3.254 3.297 3.317 + 3.325 3.346 3.356 3.401 3.432 3.435 3.462 3.490 + 3.504 3.544 3.565 3.587 3.639 3.655 3.668 3.695 + 3.731 3.761 3.806 3.847 3.874 3.886 3.896 3.929 + 3.937 3.981 4.010 4.033 4.046 4.077 4.109 4.133 + 4.140 4.155 4.202 4.245 4.282 4.296 4.330 4.351 + 4.412 4.438 4.463 4.647 4.711 4.731 4.775 4.835 + 4.850 4.907 4.926 4.944 4.946 5.036 5.081 5.107 + 5.140 5.195 5.267 5.299 5.350 5.372 5.396 5.424 + 5.519 5.556 5.670 5.725 5.765 5.791 5.830 5.876 + 6.039 6.077 6.137 6.725 11.736 12.697 13.488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325598 0.000000 + 2 C -0.117605 0.000000 + 3 N -0.422911 0.000000 + 4 H 0.098280 0.000000 + 5 H 0.097983 0.000000 + 6 H 0.104469 0.000000 + 7 H 0.111144 0.000000 + 8 H 0.112744 0.000000 + 9 H 0.169529 0.000000 + 10 H 0.171965 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0941 Y -0.4966 Z 0.4242 + Tot 1.2742 + Quadrupole Moments (Debye-Ang) + XX -24.4281 XY 2.1145 YY -20.1637 + XZ -0.2455 YZ 0.1084 ZZ -19.0844 + Octopole Moments (Debye-Ang^2) + XXX 3.2845 XXY -3.4425 XYY -0.6308 + YYY 0.7899 XXZ -0.8237 XYZ 1.0486 + YYZ 1.1097 XZZ -2.2722 YZZ -0.0551 + ZZZ 2.7311 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.1277 XXXY 27.7968 XXYY -35.9632 + XYYY 21.2087 YYYY -53.4158 XXXZ 18.5968 + XXYZ -2.9902 XYYZ 4.8801 YYYZ -4.0910 + XXZZ -37.1515 XYZZ 6.4697 YYZZ -17.8704 + XZZZ 14.5786 YZZZ -2.0161 ZZZZ -69.5602 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019365 -0.0026449 0.0018905 0.0012096 0.0010404 -0.0003324 + 2 -0.0051637 -0.0058110 0.0051135 0.0023926 0.0020410 -0.0009842 + 3 0.0026886 -0.0018655 0.0004489 -0.0012070 0.0031083 -0.0035719 + 7 8 9 10 + 1 0.0038020 -0.0030131 0.0005052 -0.0005210 + 2 0.0006104 0.0014981 0.0001396 0.0001637 + 3 -0.0039353 0.0044784 -0.0009477 0.0008032 + Max gradient component = 5.811E-03 + RMS gradient = 2.665E-03 + Gradient time: CPU 5.94 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1842907967 -0.4198634602 -0.1594895894 + 2 C -0.2015026479 0.1553856305 -0.4931442381 + 3 N -1.1005785928 0.3584065776 0.6408043000 + 4 H 1.5802020903 -1.0174741526 -0.9802359518 + 5 H 1.1611493308 -1.0134576580 0.7554661139 + 6 H 1.9049975343 0.3817614467 -0.0084024893 + 7 H -0.6843792864 -0.4660293850 -1.2470122743 + 8 H -0.0975017681 1.1435761563 -0.9395685164 + 9 H -1.2803559019 -0.5272890134 1.0980405872 + 10 H -0.6623247018 0.9533813910 1.3338997986 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148788804 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 149.852 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954761 0.045006 0.063750 0.071871 0.075383 0.081090 + 0.083058 0.115293 0.149697 0.159999 0.165353 0.220392 + 0.288031 0.347497 0.348446 0.348472 0.349085 0.351117 + 0.368120 0.454562 0.455179 1.050726 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005704 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079705 + Step Taken. Stepsize is 0.090320 + + Maximum Tolerance Cnvgd? + Gradient 0.008479 0.000300 NO + Displacement 0.066320 0.001200 NO + Energy change 0.000149 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1849156022 -0.4146690639 -0.1606532874 + 2 C -0.2011839031 0.1569517057 -0.4943069895 + 3 N -1.0997175442 0.3550194833 0.6411593017 + 4 H 1.5859088740 -1.0083003706 -0.9817251609 + 5 H 1.1520974734 -1.0198935096 0.7443652389 + 6 H 1.9050770640 0.3858825086 0.0094373824 + 7 H -0.7006515478 -0.4673503181 -1.2337602107 + 8 H -0.0861894388 1.1373823161 -0.9568992763 + 9 H -1.2792876861 -0.5286015373 1.1036373505 + 10 H -0.6569720404 0.9519763187 1.3291033917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7822468053 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.536017 + N ( 3) 2.540644 1.461464 + H ( 4) 1.089657 2.188399 3.421255 + H ( 5) 1.089235 2.179597 2.640399 1.779808 + H ( 6) 1.090159 2.177729 3.070638 1.740120 1.755934 + H ( 7) 2.170184 1.089042 2.085874 2.363156 2.766037 3.010543 + H ( 8) 2.158374 1.090165 2.047711 2.720383 3.013552 2.337456 + H ( 9) 2.771950 2.045903 1.013369 3.576059 2.506407 3.489088 + H ( 10) 2.734894 2.040743 1.012743 3.770030 2.739146 2.937018 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740512 + H ( 9) 2.408734 2.905993 + H ( 10) 2.929960 2.363467 1.621796 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 7.92E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0726979974 3.47E-02 + 2 -134.9321051012 1.34E-02 + 3 -135.0974168407 3.99E-03 + 4 -135.1197559792 2.86E-03 + 5 -135.1490554267 2.90E-04 + 6 -135.1493627021 5.86E-05 + 7 -135.1493776147 8.48E-06 + 8 -135.1493779581 3.04E-06 + 9 -135.1493779935 9.02E-07 + 10 -135.1493779975 1.10E-07 + 11 -135.1493779976 2.61E-08 + 12 -135.1493779974 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.35 s + SCF energy in the final basis set = -135.1493779974 + Total energy in the final basis set = -135.1493779974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.423 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.160 0.186 0.224 + 0.258 0.295 0.326 0.336 0.365 0.377 0.415 0.451 + 0.467 0.484 0.508 0.513 0.522 0.533 0.536 0.587 + 0.600 0.608 0.620 0.651 0.775 0.790 0.852 0.895 + 0.903 0.922 0.983 1.006 1.019 1.040 1.094 1.098 + 1.106 1.144 1.172 1.219 1.232 1.247 1.266 1.279 + 1.315 1.332 1.337 1.371 1.384 1.416 1.455 1.508 + 1.559 1.566 1.596 1.627 1.688 1.736 1.818 1.860 + 2.212 2.246 2.306 2.371 2.396 2.473 2.495 2.541 + 2.595 2.647 2.673 2.681 2.801 2.839 2.845 2.852 + 2.879 2.937 2.947 2.980 3.009 3.019 3.033 3.050 + 3.091 3.121 3.157 3.193 3.236 3.256 3.296 3.320 + 3.325 3.346 3.356 3.400 3.430 3.435 3.462 3.490 + 3.503 3.546 3.563 3.590 3.643 3.656 3.670 3.700 + 3.732 3.760 3.806 3.844 3.870 3.887 3.899 3.929 + 3.941 3.980 4.010 4.037 4.051 4.076 4.109 4.132 + 4.137 4.155 4.205 4.245 4.284 4.296 4.329 4.350 + 4.411 4.442 4.466 4.649 4.710 4.733 4.779 4.830 + 4.850 4.908 4.926 4.937 4.944 5.037 5.084 5.109 + 5.138 5.199 5.269 5.301 5.346 5.372 5.388 5.427 + 5.516 5.555 5.671 5.735 5.761 5.797 5.824 5.876 + 6.041 6.076 6.134 6.726 11.762 12.703 13.474 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.423 -0.395 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.160 0.186 0.224 + 0.258 0.295 0.326 0.336 0.365 0.377 0.415 0.451 + 0.467 0.484 0.508 0.513 0.522 0.533 0.536 0.587 + 0.600 0.608 0.620 0.651 0.775 0.790 0.852 0.895 + 0.903 0.922 0.983 1.006 1.019 1.040 1.094 1.098 + 1.106 1.144 1.172 1.219 1.232 1.247 1.266 1.279 + 1.315 1.332 1.337 1.371 1.384 1.416 1.455 1.508 + 1.559 1.566 1.596 1.627 1.688 1.736 1.818 1.860 + 2.212 2.246 2.306 2.371 2.396 2.473 2.495 2.541 + 2.595 2.647 2.673 2.681 2.801 2.839 2.845 2.852 + 2.879 2.937 2.947 2.980 3.009 3.019 3.033 3.050 + 3.091 3.121 3.157 3.193 3.236 3.256 3.296 3.320 + 3.325 3.346 3.356 3.400 3.430 3.435 3.462 3.490 + 3.503 3.546 3.563 3.590 3.643 3.656 3.670 3.700 + 3.732 3.760 3.806 3.844 3.870 3.887 3.899 3.929 + 3.941 3.980 4.010 4.037 4.051 4.076 4.109 4.132 + 4.137 4.155 4.205 4.245 4.284 4.296 4.329 4.350 + 4.411 4.442 4.466 4.649 4.710 4.733 4.779 4.830 + 4.850 4.908 4.926 4.937 4.944 5.037 5.084 5.109 + 5.138 5.199 5.269 5.301 5.346 5.372 5.388 5.427 + 5.516 5.555 5.671 5.735 5.761 5.797 5.824 5.876 + 6.041 6.076 6.134 6.726 11.762 12.703 13.474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325768 0.000000 + 2 C -0.116618 0.000000 + 3 N -0.422858 0.000000 + 4 H 0.098681 0.000000 + 5 H 0.097852 0.000000 + 6 H 0.104193 0.000000 + 7 H 0.110856 0.000000 + 8 H 0.112262 0.000000 + 9 H 0.170619 0.000000 + 10 H 0.170782 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0948 Y -0.5013 Z 0.4208 + Tot 1.2755 + Quadrupole Moments (Debye-Ang) + XX -24.4019 XY 2.1470 YY -20.1649 + XZ -0.2395 YZ 0.0758 ZZ -19.1110 + Octopole Moments (Debye-Ang^2) + XXX 3.2373 XXY -3.4729 XYY -0.6122 + YYY 0.6861 XXZ -0.8212 XYZ 1.0849 + YYZ 1.1041 XZZ -2.2944 YZZ -0.0646 + ZZZ 2.7423 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0098 XXXY 27.5572 XXYY -35.8960 + XYYY 20.9691 YYYY -53.1507 XXXZ 18.6506 + XXYZ -2.9260 XYYZ 4.8738 YYYZ -4.0320 + XXZZ -37.1446 XYZZ 6.4803 YYZZ -17.8463 + XZZZ 14.5316 YZZZ -2.0791 ZZZZ -69.7004 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018209 -0.0017108 0.0004860 0.0009303 0.0005962 0.0006722 + 2 -0.0042156 -0.0039546 0.0017328 0.0017524 0.0024994 -0.0002585 + 3 0.0024835 -0.0012729 0.0002183 -0.0007365 0.0018957 -0.0027760 + 7 8 9 10 + 1 0.0016908 -0.0007105 -0.0002134 0.0000800 + 2 0.0012724 0.0012102 0.0000322 -0.0000707 + 3 -0.0023742 0.0026557 0.0001450 -0.0002386 + Max gradient component = 4.216E-03 + RMS gradient = 1.760E-03 + Gradient time: CPU 5.93 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1849156022 -0.4146690639 -0.1606532874 + 2 C -0.2011839031 0.1569517057 -0.4943069895 + 3 N -1.0997175442 0.3550194833 0.6411593017 + 4 H 1.5859088740 -1.0083003706 -0.9817251609 + 5 H 1.1520974734 -1.0198935096 0.7443652389 + 6 H 1.9050770640 0.3858825086 0.0094373824 + 7 H -0.7006515478 -0.4673503181 -1.2337602107 + 8 H -0.0861894388 1.1373823161 -0.9568992763 + 9 H -1.2792876861 -0.5286015373 1.1036373505 + 10 H -0.6569720404 0.9519763187 1.3291033917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149377997 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941722 0.022557 0.045012 0.071872 0.074561 0.081077 + 0.083047 0.115293 0.145972 0.159953 0.160000 0.205068 + 0.222069 0.287415 0.347839 0.348447 0.348576 0.349223 + 0.358400 0.368751 0.454696 0.457667 1.069987 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00104405 + Step Taken. Stepsize is 0.209205 + + Maximum Tolerance Cnvgd? + Gradient 0.003726 0.000300 NO + Displacement 0.153571 0.001200 NO + Energy change -0.000589 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.170556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1869822318 -0.4040353305 -0.1645023744 + 2 C -0.1981041925 0.1650836850 -0.4953502267 + 3 N -1.0951472427 0.3555806345 0.6420563409 + 4 H 1.5910479131 -0.9938090365 -0.9869545818 + 5 H 1.1318450703 -1.0464079962 0.7125038008 + 6 H 1.9038249379 0.3887944950 0.0547240000 + 7 H -0.7165142536 -0.4789877967 -1.2035662112 + 8 H -0.0814330865 1.1283967343 -0.9932281114 + 9 H -1.2558247788 -0.5298975909 1.1074732917 + 10 H -0.6626797460 0.9636797347 1.3272018127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8418423927 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.533565 + N ( 3) 2.536862 1.461051 + H ( 4) 1.089738 2.187641 3.419090 + H ( 5) 1.088496 2.166885 2.632495 1.761191 + H ( 6) 1.091102 2.184201 3.056124 1.759124 1.757394 + H ( 7) 2.169924 1.088645 2.060629 2.374196 2.722080 3.033565 + H ( 8) 2.154997 1.090627 2.073407 2.702034 3.018500 2.363570 + H ( 9) 2.757004 2.042257 1.013164 3.564621 2.474621 3.454803 + H ( 10) 2.741729 2.043351 1.013034 3.777085 2.763806 2.921753 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741050 + H ( 9) 2.373679 2.922684 + H ( 10) 2.913584 2.397785 1.621997 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17803 function pairs ( 22295 Cartesian) + Smallest overlap matrix eigenvalue = 8.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757193328 3.48E-02 + 2 -134.9328333044 1.34E-02 + 3 -135.0980282693 3.99E-03 + 4 -135.1203814099 2.87E-03 + 5 -135.1497087817 2.90E-04 + 6 -135.1500153765 5.87E-05 + 7 -135.1500303160 8.45E-06 + 8 -135.1500306578 3.02E-06 + 9 -135.1500306929 9.01E-07 + 10 -135.1500306970 1.10E-07 + 11 -135.1500306970 2.62E-08 + 12 -135.1500306967 5.50E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 26.33 s + SCF energy in the final basis set = -135.1500306967 + Total energy in the final basis set = -135.1500306967 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.485 0.508 0.514 0.523 0.532 0.540 0.587 + 0.600 0.611 0.619 0.655 0.771 0.786 0.845 0.893 + 0.903 0.922 0.985 1.008 1.016 1.039 1.094 1.097 + 1.111 1.147 1.176 1.220 1.237 1.248 1.258 1.277 + 1.309 1.331 1.340 1.374 1.388 1.417 1.460 1.501 + 1.563 1.569 1.598 1.626 1.688 1.739 1.825 1.859 + 2.216 2.246 2.313 2.364 2.398 2.463 2.496 2.544 + 2.600 2.647 2.673 2.684 2.800 2.836 2.849 2.855 + 2.875 2.930 2.949 2.980 3.010 3.018 3.027 3.057 + 3.094 3.123 3.153 3.198 3.229 3.260 3.289 3.315 + 3.334 3.349 3.358 3.398 3.427 3.437 3.467 3.492 + 3.501 3.543 3.561 3.592 3.648 3.657 3.675 3.714 + 3.731 3.767 3.802 3.836 3.860 3.888 3.902 3.931 + 3.947 3.975 4.006 4.042 4.064 4.076 4.107 4.124 + 4.137 4.163 4.209 4.245 4.284 4.302 4.328 4.349 + 4.404 4.448 4.471 4.658 4.707 4.732 4.783 4.823 + 4.850 4.907 4.921 4.924 4.952 5.041 5.089 5.121 + 5.132 5.213 5.277 5.301 5.331 5.369 5.387 5.427 + 5.512 5.553 5.674 5.748 5.756 5.803 5.819 5.877 + 6.045 6.078 6.131 6.727 11.823 12.730 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.479 -0.474 -0.421 -0.397 -0.304 + -- Virtual -- + 0.066 0.106 0.112 0.117 0.141 0.161 0.184 0.224 + 0.258 0.295 0.320 0.338 0.365 0.376 0.417 0.451 + 0.467 0.485 0.508 0.514 0.523 0.532 0.540 0.587 + 0.600 0.611 0.619 0.655 0.771 0.786 0.845 0.893 + 0.903 0.922 0.985 1.008 1.016 1.039 1.094 1.097 + 1.111 1.147 1.176 1.220 1.237 1.248 1.258 1.277 + 1.309 1.331 1.340 1.374 1.388 1.417 1.460 1.501 + 1.563 1.569 1.598 1.626 1.688 1.739 1.825 1.859 + 2.216 2.246 2.313 2.364 2.398 2.463 2.496 2.544 + 2.600 2.647 2.673 2.684 2.800 2.836 2.849 2.855 + 2.875 2.930 2.949 2.980 3.010 3.018 3.027 3.057 + 3.094 3.123 3.153 3.198 3.229 3.260 3.289 3.315 + 3.334 3.349 3.358 3.398 3.427 3.437 3.467 3.492 + 3.501 3.543 3.561 3.592 3.648 3.657 3.675 3.714 + 3.731 3.767 3.802 3.836 3.860 3.888 3.902 3.931 + 3.947 3.975 4.006 4.042 4.064 4.076 4.107 4.124 + 4.137 4.163 4.209 4.245 4.284 4.302 4.328 4.349 + 4.404 4.448 4.471 4.658 4.707 4.732 4.783 4.823 + 4.850 4.907 4.921 4.924 4.952 5.041 5.089 5.121 + 5.132 5.213 5.277 5.301 5.331 5.369 5.387 5.427 + 5.512 5.553 5.674 5.748 5.756 5.803 5.819 5.877 + 6.045 6.078 6.131 6.727 11.823 12.730 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325293 0.000000 + 2 C -0.115892 0.000000 + 3 N -0.422439 0.000000 + 4 H 0.099193 0.000000 + 5 H 0.096153 0.000000 + 6 H 0.104881 0.000000 + 7 H 0.110050 0.000000 + 8 H 0.112203 0.000000 + 9 H 0.171467 0.000000 + 10 H 0.169678 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0981 Y -0.4988 Z 0.4213 + Tot 1.2775 + Quadrupole Moments (Debye-Ang) + XX -24.4408 XY 2.1204 YY -20.0754 + XZ -0.2163 YZ 0.0706 ZZ -19.1715 + Octopole Moments (Debye-Ang^2) + XXX 3.1775 XXY -3.4710 XYY -0.6462 + YYY 0.3603 XXZ -0.7929 XYZ 1.1006 + YYZ 1.1385 XZZ -2.3702 YZZ -0.0449 + ZZZ 2.7882 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.7385 XXXY 27.2265 XXYY -35.6964 + XYYY 20.5994 YYYY -52.9192 XXXZ 18.9962 + XXYZ -2.7110 XYYZ 4.8277 YYYZ -3.9462 + XXZZ -37.2020 XYZZ 6.4381 YYZZ -17.7422 + XZZZ 14.4061 YZZZ -2.1659 ZZZZ -69.9210 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006533 -0.0000720 -0.0009753 -0.0002285 0.0002196 0.0009973 + 2 -0.0007983 0.0000020 -0.0026557 -0.0008915 0.0018948 0.0005531 + 3 0.0005158 0.0001258 -0.0005354 0.0005927 0.0000056 -0.0008857 + 7 8 9 10 + 1 -0.0006445 0.0013461 -0.0001966 0.0002072 + 2 0.0013924 0.0002989 0.0001089 0.0000954 + 3 0.0000815 0.0001803 0.0003016 -0.0003822 + Max gradient component = 2.656E-03 + RMS gradient = 8.406E-04 + Gradient time: CPU 6.06 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1869822318 -0.4040353305 -0.1645023744 + 2 C -0.1981041925 0.1650836850 -0.4953502267 + 3 N -1.0951472427 0.3555806345 0.6420563409 + 4 H 1.5910479131 -0.9938090365 -0.9869545818 + 5 H 1.1318450703 -1.0464079962 0.7125038008 + 6 H 1.9038249379 0.3887944950 0.0547240000 + 7 H -0.7165142536 -0.4789877967 -1.2035662112 + 8 H -0.0814330865 1.1283967343 -0.9932281114 + 9 H -1.2558247788 -0.5298975909 1.1074732917 + 10 H -0.6626797460 0.9636797347 1.3272018127 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150030697 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919438 0.015547 0.045029 0.071872 0.074451 0.081080 + 0.083024 0.115318 0.153308 0.159942 0.160000 0.160208 + 0.212666 0.224875 0.287503 0.347890 0.348463 0.348688 + 0.349242 0.364734 0.368820 0.454695 0.457668 1.106286 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000254 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022404 + Step Taken. Stepsize is 0.103995 + + Maximum Tolerance Cnvgd? + Gradient 0.002623 0.000300 NO + Displacement 0.071515 0.001200 NO + Energy change -0.000653 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092820 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1886165185 -0.3989113024 -0.1665470059 + 2 C -0.1960373502 0.1700982094 -0.4957437404 + 3 N -1.0925192358 0.3580837190 0.6429413674 + 4 H 1.5909636085 -0.9867082022 -0.9912643702 + 5 H 1.1209601852 -1.0640583759 0.6944049835 + 6 H 1.9034992466 0.3865610264 0.0794042842 + 7 H -0.7120119111 -0.4897285715 -1.1924213332 + 8 H -0.0903157333 1.1269773120 -1.0076879665 + 9 H -1.2417819227 -0.5277701639 1.1114795841 + 10 H -0.6673765524 0.9738538819 1.3257919375 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8504966858 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532778 + N ( 3) 2.536118 1.461377 + H ( 4) 1.089746 2.185661 3.417627 + H ( 5) 1.090063 2.161962 2.631469 1.751676 + H ( 6) 1.090191 2.187625 3.048690 1.769146 1.759230 + H ( 7) 2.161725 1.089477 2.057214 2.364561 2.692537 3.037486 + H ( 8) 2.161370 1.090358 2.078506 2.700858 3.027366 2.388574 + H ( 9) 2.748962 2.040531 1.013185 3.557612 2.458476 3.434236 + H ( 10) 2.748867 2.046015 1.013017 3.783207 2.783861 2.916813 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741944 + H ( 9) 2.364331 2.924882 + H ( 10) 2.912982 2.408646 1.621957 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.08E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757260126 3.48E-02 + 2 -134.9328995760 1.34E-02 + 3 -135.0981515369 3.99E-03 + 4 -135.1205064099 2.87E-03 + 5 -135.1498524283 2.90E-04 + 6 -135.1501593915 5.87E-05 + 7 -135.1501743380 8.44E-06 + 8 -135.1501746798 3.03E-06 + 9 -135.1501747150 9.01E-07 + 10 -135.1501747191 1.10E-07 + 11 -135.1501747191 2.68E-08 + 12 -135.1501747189 5.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.45 s + SCF energy in the final basis set = -135.1501747189 + Total energy in the final basis set = -135.1501747189 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.184 0.223 + 0.258 0.295 0.317 0.338 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.542 0.587 + 0.600 0.611 0.619 0.657 0.769 0.784 0.843 0.890 + 0.903 0.921 0.985 1.009 1.016 1.039 1.094 1.096 + 1.115 1.147 1.177 1.219 1.240 1.246 1.254 1.276 + 1.307 1.331 1.340 1.375 1.390 1.418 1.462 1.498 + 1.563 1.570 1.598 1.626 1.688 1.740 1.828 1.858 + 2.218 2.246 2.315 2.362 2.401 2.457 2.495 2.546 + 2.601 2.649 2.673 2.684 2.799 2.832 2.848 2.860 + 2.873 2.927 2.952 2.979 3.008 3.018 3.027 3.062 + 3.094 3.124 3.151 3.200 3.227 3.260 3.286 3.314 + 3.337 3.349 3.357 3.398 3.425 3.437 3.472 3.494 + 3.500 3.539 3.561 3.590 3.650 3.657 3.676 3.721 + 3.730 3.774 3.797 3.832 3.856 3.888 3.902 3.935 + 3.944 3.972 4.003 4.044 4.068 4.077 4.105 4.121 + 4.146 4.165 4.207 4.243 4.281 4.306 4.328 4.349 + 4.398 4.450 4.472 4.664 4.703 4.729 4.783 4.822 + 4.849 4.904 4.915 4.922 4.955 5.041 5.089 5.127 + 5.132 5.219 5.278 5.298 5.326 5.368 5.391 5.423 + 5.513 5.553 5.674 5.750 5.755 5.799 5.823 5.877 + 6.045 6.078 6.130 6.728 11.846 12.741 13.418 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.184 0.223 + 0.258 0.295 0.317 0.338 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.542 0.587 + 0.600 0.611 0.619 0.657 0.769 0.784 0.843 0.890 + 0.903 0.921 0.985 1.009 1.016 1.039 1.094 1.096 + 1.115 1.147 1.177 1.219 1.240 1.246 1.254 1.276 + 1.307 1.331 1.340 1.375 1.390 1.418 1.462 1.498 + 1.563 1.570 1.598 1.626 1.688 1.740 1.828 1.858 + 2.218 2.246 2.315 2.362 2.401 2.457 2.495 2.546 + 2.601 2.649 2.673 2.684 2.799 2.832 2.848 2.860 + 2.873 2.927 2.952 2.979 3.008 3.018 3.027 3.062 + 3.094 3.124 3.151 3.200 3.227 3.260 3.286 3.314 + 3.337 3.349 3.357 3.398 3.425 3.437 3.472 3.494 + 3.500 3.539 3.561 3.590 3.650 3.657 3.676 3.721 + 3.730 3.774 3.797 3.832 3.856 3.888 3.902 3.935 + 3.944 3.972 4.003 4.044 4.068 4.077 4.105 4.121 + 4.146 4.165 4.207 4.243 4.281 4.306 4.328 4.349 + 4.398 4.450 4.472 4.664 4.703 4.729 4.783 4.822 + 4.849 4.904 4.915 4.922 4.955 5.041 5.089 5.127 + 5.132 5.219 5.278 5.298 5.326 5.368 5.391 5.423 + 5.513 5.553 5.674 5.750 5.755 5.799 5.823 5.877 + 6.045 6.078 6.130 6.728 11.846 12.741 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324693 0.000000 + 2 C -0.115936 0.000000 + 3 N -0.422202 0.000000 + 4 H 0.099201 0.000000 + 5 H 0.094775 0.000000 + 6 H 0.105845 0.000000 + 7 H 0.109354 0.000000 + 8 H 0.112669 0.000000 + 9 H 0.171407 0.000000 + 10 H 0.169579 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1009 Y -0.4930 Z 0.4226 + Tot 1.2781 + Quadrupole Moments (Debye-Ang) + XX -24.4897 XY 2.0806 YY -20.0107 + XZ -0.2046 YZ 0.0850 ZZ -19.1946 + Octopole Moments (Debye-Ang^2) + XXX 3.1518 XXY -3.4531 XYY -0.6857 + YYY 0.1920 XXZ -0.7508 XYZ 1.1120 + YYZ 1.1546 XZZ -2.4166 YZZ -0.0450 + ZZZ 2.8002 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5982 XXXY 27.1686 XXYY -35.6272 + XYYY 20.4861 YYYY -52.9202 XXXZ 19.1965 + XXYZ -2.6182 XYYZ 4.8246 YYYZ -3.9378 + XXZZ -37.2505 XYZZ 6.4259 YYZZ -17.6995 + XZZZ 14.3455 YZZZ -2.2185 ZZZZ -70.0570 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005475 0.0008017 -0.0011359 -0.0010755 0.0001808 0.0004098 + 2 0.0015470 0.0022596 -0.0032162 -0.0023752 0.0007184 0.0003629 + 3 -0.0010590 0.0005303 -0.0004166 0.0012439 -0.0000890 -0.0001403 + 7 8 9 10 + 1 -0.0006150 0.0009920 -0.0000970 -0.0000085 + 2 0.0005864 0.0000221 0.0000212 0.0000738 + 3 0.0003188 -0.0003438 0.0002330 -0.0002773 + Max gradient component = 3.216E-03 + RMS gradient = 1.048E-03 + Gradient time: CPU 5.97 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1886165185 -0.3989113024 -0.1665470059 + 2 C -0.1960373502 0.1700982094 -0.4957437404 + 3 N -1.0925192358 0.3580837190 0.6429413674 + 4 H 1.5909636085 -0.9867082022 -0.9912643702 + 5 H 1.1209601852 -1.0640583759 0.6944049835 + 6 H 1.9034992466 0.3865610264 0.0794042842 + 7 H -0.7120119111 -0.4897285715 -1.1924213332 + 8 H -0.0903157333 1.1269773120 -1.0076879665 + 9 H -1.2417819227 -0.5277701639 1.1114795841 + 10 H -0.6673765524 0.9738538819 1.3257919375 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150174719 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013513 0.045019 0.071879 0.074121 0.081081 0.082913 + 0.115364 0.144079 0.159789 0.159973 0.160000 0.160504 + 0.195897 0.221233 0.287570 0.347805 0.348442 0.348525 + 0.349176 0.354322 0.368753 0.454696 0.457389 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005056 + Step Taken. Stepsize is 0.041797 + + Maximum Tolerance Cnvgd? + Gradient 0.001481 0.000300 NO + Displacement 0.025006 0.001200 NO + Energy change -0.000144 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043787 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1899278780 -0.3968177637 -0.1675084552 + 2 C -0.1950895941 0.1719671791 -0.4955025091 + 3 N -1.0915338247 0.3599783779 0.6432029448 + 4 H 1.5903515674 -0.9840877170 -0.9935704109 + 5 H 1.1154285115 -1.0717387194 0.6864930570 + 6 H 1.9046809097 0.3841753970 0.0895698101 + 7 H -0.7056317041 -0.4959129073 -1.1893571150 + 8 H -0.0989484806 1.1274431621 -1.0109790545 + 9 H -1.2360867767 -0.5257548217 1.1132570643 + 10 H -0.6691016332 0.9791453458 1.3247524090 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8506104941 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532765 + N ( 3) 2.536742 1.461373 + H ( 4) 1.089772 2.184567 3.417316 + H ( 5) 1.091049 2.159022 2.631040 1.748098 + H ( 6) 1.089455 2.190063 3.047031 1.773172 1.760376 + H ( 7) 2.155723 1.090024 2.059065 2.355459 2.677060 3.037094 + H ( 8) 2.167029 1.089905 2.076185 2.704182 3.031918 2.403786 + H ( 9) 2.746367 2.039264 1.013099 3.554932 2.451500 3.426417 + H ( 10) 2.752473 2.046840 1.013078 3.786031 2.792499 2.916166 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742173 + H ( 9) 2.363113 2.922076 + H ( 10) 2.915112 2.408881 1.622013 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757696506 3.48E-02 + 2 -134.9328895885 1.34E-02 + 3 -135.0981822800 3.99E-03 + 4 -135.1205367350 2.87E-03 + 5 -135.1498804015 2.90E-04 + 6 -135.1501879115 5.86E-05 + 7 -135.1502028397 8.45E-06 + 8 -135.1502031817 3.04E-06 + 9 -135.1502032171 9.00E-07 + 10 -135.1502032212 1.11E-07 + 11 -135.1502032212 2.73E-08 + 12 -135.1502032211 6.15E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.50 s + SCF energy in the final basis set = -135.1502032211 + Total energy in the final basis set = -135.1502032211 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.587 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.009 1.015 1.039 1.094 1.096 + 1.116 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.375 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.455 2.495 2.547 + 2.601 2.650 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.349 3.357 3.397 3.425 3.437 3.474 3.495 + 3.500 3.536 3.561 3.588 3.651 3.656 3.677 3.723 + 3.730 3.777 3.794 3.830 3.854 3.889 3.903 3.937 + 3.940 3.971 4.002 4.044 4.069 4.078 4.105 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.328 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.823 + 4.848 4.903 4.912 4.922 4.955 5.041 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.420 + 5.513 5.553 5.675 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.728 11.854 12.747 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.587 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.009 1.015 1.039 1.094 1.096 + 1.116 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.375 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.455 2.495 2.547 + 2.601 2.650 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.349 3.357 3.397 3.425 3.437 3.474 3.495 + 3.500 3.536 3.561 3.588 3.651 3.656 3.677 3.723 + 3.730 3.777 3.794 3.830 3.854 3.889 3.903 3.937 + 3.940 3.971 4.002 4.044 4.069 4.078 4.105 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.328 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.823 + 4.848 4.903 4.912 4.922 4.955 5.041 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.420 + 5.513 5.553 5.675 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.728 11.854 12.747 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324336 0.000000 + 2 C -0.116110 0.000000 + 3 N -0.421969 0.000000 + 4 H 0.099134 0.000000 + 5 H 0.094068 0.000000 + 6 H 0.106435 0.000000 + 7 H 0.108987 0.000000 + 8 H 0.112940 0.000000 + 9 H 0.171140 0.000000 + 10 H 0.169711 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1022 Y -0.4903 Z 0.4240 + Tot 1.2787 + Quadrupole Moments (Debye-Ang) + XX -24.5144 XY 2.0580 YY -19.9809 + XZ -0.1997 YZ 0.0988 ZZ -19.2047 + Octopole Moments (Debye-Ang^2) + XXX 3.1434 XXY -3.4394 XYY -0.7119 + YYY 0.1254 XXZ -0.7290 XYZ 1.1225 + YYZ 1.1587 XZZ -2.4372 YZZ -0.0512 + ZZZ 2.7987 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5617 XXXY 27.1964 XXYY -35.6252 + XYYY 20.4712 YYYY -52.9513 XXXZ 19.2733 + XXYZ -2.5888 XYYZ 4.8321 YYYZ -3.9539 + XXZZ -37.2806 XYZZ 6.4248 YYZZ -17.6834 + XZZZ 14.3301 YZZZ -2.2462 ZZZZ -70.0913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013779 0.0010369 -0.0011100 -0.0014561 0.0000444 0.0000476 + 2 0.0025760 0.0029373 -0.0028528 -0.0029927 0.0001053 0.0001089 + 3 -0.0017991 0.0008249 -0.0003736 0.0014547 0.0000167 0.0000699 + 7 8 9 10 + 1 -0.0001360 0.0002611 0.0000238 -0.0000895 + 2 0.0000361 -0.0000465 0.0000291 0.0000994 + 3 0.0000897 -0.0001474 0.0000221 -0.0001578 + Max gradient component = 2.993E-03 + RMS gradient = 1.225E-03 + Gradient time: CPU 5.95 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1899278780 -0.3968177637 -0.1675084552 + 2 C -0.1950895941 0.1719671791 -0.4955025091 + 3 N -1.0915338247 0.3599783779 0.6432029448 + 4 H 1.5903515674 -0.9840877170 -0.9935704109 + 5 H 1.1154285115 -1.0717387194 0.6864930570 + 6 H 1.9046809097 0.3841753970 0.0895698101 + 7 H -0.7056317041 -0.4959129073 -1.1893571150 + 8 H -0.0989484806 1.1274431621 -1.0109790545 + 9 H -1.2360867767 -0.5257548217 1.1132570643 + 10 H -0.6691016332 0.9791453458 1.3247524090 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150203221 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014212 0.044393 0.071873 0.073427 0.081046 0.082779 + 0.115372 0.127779 0.159488 0.159955 0.160070 0.160400 + 0.190357 0.220933 0.287459 0.347636 0.348254 0.348593 + 0.349009 0.351079 0.368648 0.454693 0.457090 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.005119 + + Maximum Tolerance Cnvgd? + Gradient 0.000289 0.000300 YES + Displacement 0.002732 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005628 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1901901063 -0.3965933316 -0.1675569116 + 2 C -0.1949997315 0.1719916282 -0.4955014801 + 3 N -1.0913418716 0.3603592295 0.6432104935 + 4 H 1.5901077057 -0.9840074666 -0.9937311999 + 5 H 1.1148227380 -1.0720317369 0.6861516027 + 6 H 1.9051464638 0.3838216103 0.0900060768 + 7 H -0.7040902754 -0.4967602567 -1.1896945081 + 8 H -0.1007869372 1.1276736272 -1.0107287204 + 9 H -1.2364557705 -0.5252658383 1.1133000998 + 10 H -0.6685955745 0.9792100678 1.3249022878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8497616132 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532836 + N ( 3) 2.536870 1.461361 + H ( 4) 1.089749 2.184302 3.417173 + H ( 5) 1.091199 2.158595 2.630732 1.748042 + H ( 6) 1.089288 2.190503 3.047216 1.773328 1.760543 + H ( 7) 2.154785 1.090095 2.060136 2.353541 2.675478 3.036639 + H ( 8) 2.168167 1.089800 2.074966 2.705293 3.032460 2.405972 + H ( 9) 2.746955 2.039373 1.013101 3.555205 2.451514 3.426840 + H ( 10) 2.752336 2.046891 1.013111 3.785766 2.792163 2.916094 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742065 + H ( 9) 2.363897 2.921207 + H ( 10) 2.915981 2.408240 1.621940 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757336578 3.48E-02 + 2 -134.9328897386 1.34E-02 + 3 -135.0981841809 3.99E-03 + 4 -135.1205366791 2.87E-03 + 5 -135.1498815180 2.90E-04 + 6 -135.1501891989 5.86E-05 + 7 -135.1502041232 8.45E-06 + 8 -135.1502044654 3.04E-06 + 9 -135.1502045009 9.00E-07 + 10 -135.1502045049 1.11E-07 + 11 -135.1502045050 2.74E-08 + 12 -135.1502045048 6.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.61 s + SCF energy in the final basis set = -135.1502045048 + Total energy in the final basis set = -135.1502045048 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.798 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.829 3.854 3.889 3.903 3.938 + 3.940 3.971 4.001 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.857 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.798 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.227 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.829 3.854 3.889 3.903 3.938 + 3.940 3.971 4.001 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.307 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.134 5.221 5.278 5.297 5.326 5.367 5.394 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324313 0.000000 + 2 C -0.116117 0.000000 + 3 N -0.421957 0.000000 + 4 H 0.099097 0.000000 + 5 H 0.094002 0.000000 + 6 H 0.106544 0.000000 + 7 H 0.108944 0.000000 + 8 H 0.112975 0.000000 + 9 H 0.171071 0.000000 + 10 H 0.169755 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1017 Y -0.4910 Z 0.4241 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.5145 XY 2.0579 YY -19.9812 + XZ -0.1993 YZ 0.1008 ZZ -19.2041 + Octopole Moments (Debye-Ang^2) + XXX 3.1343 XXY -3.4407 XYY -0.7140 + YYY 0.1170 XXZ -0.7247 XYZ 1.1265 + YYZ 1.1560 XZZ -2.4405 YZZ -0.0539 + ZZZ 2.7988 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5415 XXXY 27.2132 XXYY -35.6324 + XYYY 20.4779 YYYY -52.9586 XXXZ 19.2693 + XXYZ -2.5935 XYYZ 4.8371 YYYZ -3.9619 + XXZZ -37.2842 XYZZ 6.4264 YYZZ -17.6847 + XZZZ 14.3290 YZZZ -2.2475 ZZZZ -70.0913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015337 0.0010151 -0.0010555 -0.0015034 -0.0000022 -0.0000077 + 2 0.0026692 0.0029033 -0.0026845 -0.0030116 0.0000373 0.0000330 + 3 -0.0018564 0.0008169 -0.0003969 0.0014600 0.0000728 0.0000592 + 7 8 9 10 + 1 0.0000189 0.0000641 0.0000281 -0.0000910 + 2 -0.0000381 -0.0000437 0.0000342 0.0001008 + 3 -0.0000217 -0.0000436 0.0000165 -0.0001067 + Max gradient component = 3.012E-03 + RMS gradient = 1.225E-03 + Gradient time: CPU 6.11 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1901901063 -0.3965933316 -0.1675569116 + 2 C -0.1949997315 0.1719916282 -0.4955014801 + 3 N -1.0913418716 0.3603592295 0.6432104935 + 4 H 1.5901077057 -0.9840074666 -0.9937311999 + 5 H 1.1148227380 -1.0720317369 0.6861516027 + 6 H 1.9051464638 0.3838216103 0.0900060768 + 7 H -0.7040902754 -0.4967602567 -1.1896945081 + 8 H -0.1007869372 1.1276736272 -1.0107287204 + 9 H -1.2364557705 -0.5252658383 1.1133000998 + 10 H -0.6685955745 0.9792100678 1.3249022878 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204505 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014425 0.030240 0.071878 0.074207 0.081057 0.082668 + 0.115216 0.141854 0.159464 0.160007 0.160244 0.160393 + 0.195335 0.220846 0.287432 0.347816 0.348465 0.348634 + 0.349345 0.353207 0.368553 0.454790 0.457052 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003767 + + Maximum Tolerance Cnvgd? + Gradient 0.000087 0.000300 YES + Displacement 0.002935 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003286 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8498386477 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532866 + N ( 3) 2.536916 1.461327 + H ( 4) 1.089743 2.184238 3.417134 + H ( 5) 1.091220 2.158543 2.630703 1.748113 + H ( 6) 1.089244 2.190563 3.047353 1.773251 1.760605 + H ( 7) 2.154663 1.090096 2.060388 2.353168 2.675410 3.036483 + H ( 8) 2.168397 1.089784 2.074568 2.705577 3.032526 2.406235 + H ( 9) 2.747661 2.039389 1.013096 3.555614 2.452382 3.427829 + H ( 10) 2.751782 2.046852 1.013119 3.785230 2.791135 2.915799 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742015 + H ( 9) 2.363728 2.920912 + H ( 10) 2.916162 2.408347 1.621916 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17804 function pairs ( 22296 Cartesian) + Smallest overlap matrix eigenvalue = 8.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757666559 3.48E-02 + 2 -134.9328945764 1.34E-02 + 3 -135.0981853006 3.99E-03 + 4 -135.1205372151 2.87E-03 + 5 -135.1498818660 2.90E-04 + 6 -135.1501895540 5.86E-05 + 7 -135.1502044767 8.45E-06 + 8 -135.1502048190 3.04E-06 + 9 -135.1502048545 9.00E-07 + 10 -135.1502048586 1.11E-07 + 11 -135.1502048586 2.75E-08 + 12 -135.1502048584 6.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.15 s + SCF energy in the final basis set = -135.1502048584 + Total energy in the final basis set = -135.1502048584 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324342 0.000000 + 2 C -0.116100 0.000000 + 3 N -0.421956 0.000000 + 4 H 0.099086 0.000000 + 5 H 0.094012 0.000000 + 6 H 0.106576 0.000000 + 7 H 0.108935 0.000000 + 8 H 0.112966 0.000000 + 9 H 0.171060 0.000000 + 10 H 0.169762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1010 Y -0.4926 Z 0.4239 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.5112 XY 2.0613 YY -19.9844 + XZ -0.1990 YZ 0.1008 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.1230 XXY -3.4470 XYY -0.7114 + YYY 0.1086 XXZ -0.7233 XYZ 1.1294 + YYZ 1.1524 XZZ -2.4408 YZZ -0.0553 + ZZZ 2.7986 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5274 XXXY 27.2245 XXYY -35.6381 + XYYY 20.4841 YYYY -52.9627 XXXZ 19.2601 + XXYZ -2.6000 XYYZ 4.8411 YYYZ -3.9679 + XXZZ -37.2854 XYZZ 6.4278 YYZZ -17.6870 + XZZZ 14.3301 YZZZ -2.2465 ZZZZ -70.0870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015731 0.0009948 -0.0010337 -0.0015081 -0.0000163 -0.0000190 + 2 0.0026785 0.0028577 -0.0026273 -0.0030016 0.0000284 0.0000144 + 3 -0.0018473 0.0008233 -0.0004177 0.0014561 0.0000851 0.0000446 + 7 8 9 10 + 1 0.0000562 0.0000115 0.0000260 -0.0000845 + 2 -0.0000455 -0.0000370 0.0000367 0.0000958 + 3 -0.0000489 -0.0000114 0.0000120 -0.0000958 + Max gradient component = 3.002E-03 + RMS gradient = 1.218E-03 + Gradient time: CPU 6.09 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204858 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006869 0.014686 0.071928 0.075477 0.081144 0.083087 + 0.115719 0.157998 0.159932 0.160044 0.160360 0.174511 + 0.214814 0.228359 0.288695 0.347842 0.348507 0.348627 + 0.349264 0.361896 0.375314 0.454896 0.458049 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000116 + Step Taken. Stepsize is 0.012763 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.009347 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532866 + N ( 3) 2.536916 1.461327 + H ( 4) 1.089743 2.184238 3.417134 + H ( 5) 1.091220 2.158543 2.630703 1.748113 + H ( 6) 1.089244 2.190563 3.047353 1.773251 1.760605 + H ( 7) 2.154663 1.090096 2.060388 2.353168 2.675410 3.036483 + H ( 8) 2.168397 1.089784 2.074568 2.705577 3.032526 2.406235 + H ( 9) 2.747661 2.039389 1.013096 3.555614 2.452382 3.427829 + H ( 10) 2.751782 2.046852 1.013119 3.785230 2.791135 2.915799 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742015 + H ( 9) 2.363728 2.920912 + H ( 10) 2.916162 2.408347 1.621916 + + Final energy is -135.150204858439 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089784 +H 1 1.090096 2 106.094836 +N 1 1.461327 2 107.933586 3 114.189825 0 +H 4 1.013096 1 109.682649 2 -176.941176 0 +H 4 1.013119 1 110.309144 2 66.240556 0 +C 1 1.532866 2 110.401175 3 -118.316438 0 +H 7 1.089244 1 112.213033 2 -35.660612 0 +H 7 1.089743 1 111.670555 2 86.986616 0 +H 7 1.091220 1 109.539222 2 -155.217207 0 +$end + +PES scan, value: 150.0000 energy: -135.1502048584 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532866 + N ( 3) 2.536916 1.461327 + H ( 4) 1.089743 2.184238 3.417134 + H ( 5) 1.091220 2.158543 2.630703 1.748113 + H ( 6) 1.089244 2.190563 3.047353 1.773251 1.760605 + H ( 7) 2.154663 1.090096 2.060388 2.353168 2.675410 3.036483 + H ( 8) 2.168397 1.089784 2.074568 2.705577 3.032526 2.406235 + H ( 9) 2.747661 2.039389 1.013096 3.555614 2.452382 3.427829 + H ( 10) 2.751782 2.046852 1.013119 3.785230 2.791135 2.915799 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742015 + H ( 9) 2.363728 2.920912 + H ( 10) 2.916162 2.408347 1.621916 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0757666622 3.48E-02 + 2 -134.9328945826 1.34E-02 + 3 -135.0981853069 3.99E-03 + 4 -135.1205372214 2.87E-03 + 5 -135.1498818723 2.90E-04 + 6 -135.1501895603 5.86E-05 + 7 -135.1502044830 8.45E-06 + 8 -135.1502048253 3.04E-06 + 9 -135.1502048607 9.00E-07 + 10 -135.1502048648 1.11E-07 + 11 -135.1502048649 2.75E-08 + 12 -135.1502048647 6.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 24.20 s + SCF energy in the final basis set = -135.1502048647 + Total energy in the final basis set = -135.1502048647 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.504 + -0.480 -0.473 -0.420 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.118 0.141 0.162 0.183 0.223 + 0.258 0.295 0.316 0.337 0.366 0.377 0.418 0.451 + 0.468 0.485 0.507 0.513 0.524 0.532 0.543 0.586 + 0.600 0.610 0.620 0.658 0.769 0.783 0.843 0.888 + 0.903 0.921 0.985 1.010 1.015 1.039 1.094 1.096 + 1.117 1.147 1.178 1.218 1.240 1.247 1.253 1.276 + 1.307 1.331 1.340 1.374 1.391 1.419 1.462 1.497 + 1.562 1.570 1.598 1.626 1.688 1.740 1.830 1.856 + 2.219 2.245 2.316 2.361 2.402 2.454 2.496 2.547 + 2.601 2.651 2.673 2.682 2.799 2.830 2.847 2.861 + 2.872 2.926 2.953 2.978 3.007 3.018 3.027 3.064 + 3.094 3.124 3.151 3.201 3.228 3.259 3.284 3.314 + 3.337 3.350 3.356 3.398 3.425 3.436 3.474 3.495 + 3.500 3.536 3.561 3.587 3.651 3.656 3.677 3.723 + 3.729 3.778 3.794 3.830 3.854 3.889 3.903 3.938 + 3.940 3.971 4.002 4.044 4.069 4.078 4.106 4.119 + 4.151 4.165 4.206 4.242 4.280 4.308 4.327 4.348 + 4.396 4.450 4.472 4.667 4.702 4.728 4.781 4.824 + 4.848 4.903 4.912 4.922 4.954 5.042 5.089 5.128 + 5.135 5.221 5.278 5.297 5.326 5.367 5.395 5.419 + 5.513 5.553 5.674 5.749 5.755 5.798 5.824 5.877 + 6.045 6.078 6.130 6.729 11.853 12.746 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324342 0.000000 + 2 C -0.116100 0.000000 + 3 N -0.421956 0.000000 + 4 H 0.099086 0.000000 + 5 H 0.094012 0.000000 + 6 H 0.106576 0.000000 + 7 H 0.108935 0.000000 + 8 H 0.112966 0.000000 + 9 H 0.171060 0.000000 + 10 H 0.169762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1010 Y -0.4926 Z 0.4239 + Tot 1.2785 + Quadrupole Moments (Debye-Ang) + XX -24.5112 XY 2.0613 YY -19.9844 + XZ -0.1990 YZ 0.1008 ZZ -19.2040 + Octopole Moments (Debye-Ang^2) + XXX 3.1230 XXY -3.4470 XYY -0.7114 + YYY 0.1086 XXZ -0.7233 XYZ 1.1294 + YYZ 1.1524 XZZ -2.4408 YZZ -0.0553 + ZZZ 2.7986 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5274 XXXY 27.2245 XXYY -35.6381 + XYYY 20.4841 YYYY -52.9627 XXXZ 19.2601 + XXYZ -2.6000 XYYZ 4.8411 YYYZ -3.9679 + XXZZ -37.2854 XYZZ 6.4278 YYZZ -17.6870 + XZZZ 14.3301 YZZZ -2.2465 ZZZZ -70.0870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015731 0.0009948 -0.0010337 -0.0015081 -0.0000163 -0.0000190 + 2 0.0026785 0.0028577 -0.0026273 -0.0030016 0.0000284 0.0000144 + 3 -0.0018473 0.0008233 -0.0004177 0.0014561 0.0000851 0.0000446 + 7 8 9 10 + 1 0.0000562 0.0000115 0.0000260 -0.0000845 + 2 -0.0000455 -0.0000370 0.0000367 0.0000958 + 3 -0.0000489 -0.0000114 0.0000120 -0.0000958 + Max gradient component = 3.002E-03 + RMS gradient = 1.218E-03 + Gradient time: CPU 6.01 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1902963585 -0.3964941526 -0.1675178477 + 2 C -0.1949875012 0.1719345860 -0.4954727434 + 3 N -1.0912493141 0.3606193218 0.6432055035 + 4 H 1.5900357000 -0.9841033499 -0.9936316930 + 5 H 1.1149188832 -1.0717062005 0.6863949397 + 6 H 1.9053129605 0.3839365194 0.0896437691 + 7 H -0.7037966793 -0.4969828987 -1.1897146661 + 8 H -0.1012137922 1.1276567262 -1.0106731320 + 9 H -1.2374284010 -0.5250771263 1.1128181881 + 10 H -0.6678913612 0.9786141073 1.3253054224 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150204865 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 150.000 160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053894 0.071904 0.075215 0.081162 + 0.083212 0.114964 0.136342 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220135 0.291604 0.346721 0.348015 + 0.348376 0.348423 0.349001 0.367987 0.454543 0.454581 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01450360 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01552436 + Step Taken. Stepsize is 0.171961 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.297625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1784026397 -0.4262813755 -0.1596972355 + 2 C -0.2076463724 0.1348477960 -0.4968045536 + 3 N -1.0863705235 0.3835566042 0.6440156914 + 4 H 1.6346116531 -0.9092759737 -1.0234890482 + 5 H 1.1333622672 -1.1219325614 0.6797931272 + 6 H 1.8565632300 0.3809683400 0.1140667432 + 7 H -0.7009369663 -0.5176288088 -1.2173719510 + 8 H -0.1095489624 1.1046973199 -0.9840882736 + 9 H -1.2587556559 -0.4842363640 1.1375535889 + 10 H -0.6356844563 1.0036825562 1.3063796515 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8431810488 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.532853 + N ( 3) 2.535940 1.461329 + H ( 4) 1.089746 2.182087 3.443215 + H ( 5) 1.091194 2.182243 2.682348 1.788196 + H ( 6) 1.089266 2.166726 2.990269 1.734366 1.761186 + H ( 7) 2.158457 1.090082 2.103677 2.376082 2.707226 3.020102 + H ( 8) 2.163871 1.089806 2.030997 2.664533 3.044866 2.365444 + H ( 9) 2.761514 2.039417 1.013095 3.636253 2.517624 3.391359 + H ( 10) 2.735889 2.046842 1.013114 3.773850 2.835556 2.832081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742442 + H ( 9) 2.420320 2.889074 + H ( 10) 2.947536 2.352289 1.621919 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0759825107 3.48E-02 + 2 -134.9322232828 1.34E-02 + 3 -135.0976836033 4.00E-03 + 4 -135.1201936019 2.87E-03 + 5 -135.1496426596 2.92E-04 + 6 -135.1499526461 5.87E-05 + 7 -135.1499676023 8.45E-06 + 8 -135.1499679429 3.01E-06 + 9 -135.1499679778 9.02E-07 + 10 -135.1499679818 1.10E-07 + 11 -135.1499679819 2.63E-08 + 12 -135.1499679817 5.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.24 s + SCF energy in the final basis set = -135.1499679817 + Total energy in the final basis set = -135.1499679817 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.479 -0.472 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.164 0.179 0.220 + 0.258 0.292 0.319 0.343 0.364 0.374 0.416 0.450 + 0.468 0.485 0.506 0.514 0.523 0.535 0.540 0.586 + 0.599 0.609 0.628 0.660 0.770 0.791 0.837 0.883 + 0.887 0.924 0.979 1.012 1.019 1.043 1.097 1.100 + 1.114 1.143 1.184 1.210 1.233 1.245 1.260 1.284 + 1.321 1.327 1.341 1.365 1.399 1.421 1.454 1.501 + 1.558 1.570 1.597 1.625 1.687 1.744 1.825 1.870 + 2.218 2.252 2.314 2.363 2.398 2.454 2.490 2.546 + 2.598 2.659 2.668 2.679 2.796 2.832 2.843 2.860 + 2.881 2.925 2.949 2.972 3.004 3.018 3.033 3.066 + 3.092 3.124 3.157 3.192 3.233 3.264 3.282 3.318 + 3.325 3.338 3.352 3.405 3.428 3.440 3.464 3.499 + 3.499 3.543 3.550 3.606 3.640 3.662 3.682 3.708 + 3.728 3.773 3.810 3.835 3.868 3.888 3.891 3.926 + 3.936 3.977 4.014 4.041 4.054 4.070 4.116 4.124 + 4.145 4.163 4.202 4.244 4.272 4.298 4.326 4.358 + 4.392 4.447 4.464 4.667 4.714 4.743 4.768 4.829 + 4.860 4.894 4.900 4.931 4.952 5.040 5.102 5.127 + 5.149 5.194 5.255 5.311 5.347 5.364 5.382 5.430 + 5.519 5.551 5.670 5.728 5.773 5.793 5.826 5.881 + 6.038 6.077 6.139 6.726 11.902 12.709 13.428 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.479 -0.472 -0.423 -0.396 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.164 0.179 0.220 + 0.258 0.292 0.319 0.343 0.364 0.374 0.416 0.450 + 0.468 0.485 0.506 0.514 0.523 0.535 0.540 0.586 + 0.599 0.609 0.628 0.660 0.770 0.791 0.837 0.883 + 0.887 0.924 0.979 1.012 1.019 1.043 1.097 1.100 + 1.114 1.143 1.184 1.210 1.233 1.245 1.260 1.284 + 1.321 1.327 1.341 1.365 1.399 1.421 1.454 1.501 + 1.558 1.570 1.597 1.625 1.687 1.744 1.825 1.870 + 2.218 2.252 2.314 2.363 2.398 2.454 2.490 2.546 + 2.598 2.659 2.668 2.679 2.796 2.832 2.843 2.860 + 2.881 2.925 2.949 2.972 3.004 3.018 3.033 3.066 + 3.092 3.124 3.157 3.192 3.233 3.264 3.282 3.318 + 3.325 3.338 3.352 3.405 3.428 3.440 3.464 3.499 + 3.499 3.543 3.550 3.606 3.640 3.662 3.682 3.708 + 3.728 3.773 3.810 3.835 3.868 3.888 3.891 3.926 + 3.936 3.977 4.014 4.041 4.054 4.070 4.116 4.124 + 4.145 4.163 4.202 4.244 4.272 4.298 4.326 4.358 + 4.392 4.447 4.464 4.667 4.714 4.743 4.768 4.829 + 4.860 4.894 4.900 4.931 4.952 5.040 5.102 5.127 + 5.149 5.194 5.255 5.311 5.347 5.364 5.382 5.430 + 5.519 5.551 5.670 5.728 5.773 5.793 5.826 5.881 + 6.038 6.077 6.139 6.726 11.902 12.709 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322260 0.000000 + 2 C -0.120538 0.000000 + 3 N -0.421836 0.000000 + 4 H 0.097972 0.000000 + 5 H 0.098060 0.000000 + 6 H 0.103257 0.000000 + 7 H 0.111085 0.000000 + 8 H 0.113147 0.000000 + 9 H 0.169477 0.000000 + 10 H 0.171636 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1008 Y -0.4830 Z 0.4189 + Tot 1.2730 + Quadrupole Moments (Debye-Ang) + XX -24.4209 XY 2.1145 YY -20.1531 + XZ -0.2561 YZ 0.0975 ZZ -19.1140 + Octopole Moments (Debye-Ang^2) + XXX 3.1874 XXY -3.4412 XYY -0.5934 + YYY 0.8874 XXZ -0.8795 XYZ 1.0928 + YYZ 1.3068 XZZ -2.2358 YZZ 0.0116 + ZZZ 2.5791 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.0105 XXXY 28.0383 XXYY -36.0864 + XYYY 21.6348 YYYY -54.0503 XXXZ 18.2632 + XXYZ -3.0339 XYYZ 5.1504 YYYZ -4.8322 + XXZZ -36.6821 XYZZ 6.7474 YYZZ -18.0231 + XZZZ 13.9306 YZZZ -2.8011 ZZZZ -70.1432 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018358 -0.0027643 0.0018016 0.0011180 0.0007416 0.0000380 + 2 -0.0057593 -0.0057988 0.0053910 0.0030689 0.0015921 -0.0007266 + 3 0.0020143 -0.0013341 0.0003081 -0.0004468 0.0030578 -0.0038746 + 7 8 9 10 + 1 0.0038324 -0.0030312 0.0006197 -0.0005200 + 2 0.0003535 0.0017243 -0.0000208 0.0001756 + 3 -0.0039800 0.0044635 -0.0010803 0.0008721 + Max gradient component = 5.799E-03 + RMS gradient = 2.710E-03 + Gradient time: CPU 5.95 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1784026397 -0.4262813755 -0.1596972355 + 2 C -0.2076463724 0.1348477960 -0.4968045536 + 3 N -1.0863705235 0.3835566042 0.6440156914 + 4 H 1.6346116531 -0.9092759737 -1.0234890482 + 5 H 1.1333622672 -1.1219325614 0.6797931272 + 6 H 1.8565632300 0.3809683400 0.1140667432 + 7 H -0.7009369663 -0.5176288088 -1.2173719510 + 8 H -0.1095489624 1.1046973199 -0.9840882736 + 9 H -1.2587556559 -0.4842363640 1.1375535889 + 10 H -0.6356844563 1.0036825562 1.3063796515 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149967982 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 159.852 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954772 0.045006 0.063310 0.071906 0.075708 0.081166 + 0.083223 0.114965 0.150021 0.160000 0.166621 0.220440 + 0.291891 0.347068 0.348084 0.348404 0.348532 0.350451 + 0.367992 0.454556 0.454800 1.050824 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005750 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079871 + Step Taken. Stepsize is 0.089163 + + Maximum Tolerance Cnvgd? + Gradient 0.008537 0.000300 NO + Displacement 0.065490 0.001200 NO + Energy change 0.000237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078483 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1792342666 -0.4210237031 -0.1607857001 + 2 C -0.2071637755 0.1360073000 -0.4980242857 + 3 N -1.0853863268 0.3799567502 0.6443463898 + 4 H 1.6405484918 -0.9001786465 -1.0247330046 + 5 H 1.1264622049 -1.1266448688 0.6679461452 + 6 H 1.8544999546 0.3843465285 0.1318292141 + 7 H -0.7172140343 -0.5181213145 -1.2041382389 + 8 H -0.0977439923 1.0974812557 -1.0010676257 + 9 H -1.2592489070 -0.4849430675 1.1435063155 + 10 H -0.6299910288 1.0015172989 1.3014785308 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8645654145 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.531703 + N ( 3) 2.533439 1.461437 + H ( 4) 1.090323 2.182921 3.443152 + H ( 5) 1.089717 2.175393 2.676318 1.783461 + H ( 6) 1.090976 2.169987 2.984229 1.741671 1.760839 + H ( 7) 2.166686 1.089327 2.087820 2.395245 2.697062 3.035287 + H ( 8) 2.154670 1.090623 2.048821 2.648182 3.038260 2.367123 + H ( 9) 2.766128 2.046237 1.013627 3.644517 2.515861 3.387416 + H ( 10) 2.726745 2.041103 1.012692 3.766040 2.831177 2.814547 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742169 + H ( 9) 2.409634 2.907294 + H ( 10) 2.931727 2.365209 1.621877 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17794 function pairs ( 22284 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0763476692 3.48E-02 + 2 -134.9328321260 1.34E-02 + 3 -135.0982681473 4.00E-03 + 4 -135.1207652881 2.87E-03 + 5 -135.1502297813 2.91E-04 + 6 -135.1505386114 5.88E-05 + 7 -135.1505535938 8.43E-06 + 8 -135.1505539336 2.99E-06 + 9 -135.1505539679 9.03E-07 + 10 -135.1505539719 1.10E-07 + 11 -135.1505539720 2.63E-08 + 12 -135.1505539719 5.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 26.09 s + SCF energy in the final basis set = -135.1505539719 + Total energy in the final basis set = -135.1505539719 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.478 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.165 0.179 0.220 + 0.259 0.292 0.316 0.345 0.365 0.373 0.417 0.450 + 0.467 0.485 0.506 0.514 0.523 0.534 0.542 0.587 + 0.599 0.612 0.627 0.661 0.767 0.790 0.834 0.883 + 0.885 0.926 0.980 1.013 1.019 1.043 1.096 1.099 + 1.116 1.146 1.187 1.210 1.236 1.243 1.257 1.286 + 1.319 1.327 1.341 1.365 1.400 1.421 1.455 1.499 + 1.562 1.569 1.598 1.625 1.687 1.745 1.829 1.871 + 2.221 2.252 2.319 2.357 2.400 2.453 2.491 2.547 + 2.599 2.657 2.671 2.680 2.796 2.829 2.844 2.861 + 2.880 2.923 2.948 2.974 3.004 3.017 3.034 3.067 + 3.095 3.126 3.154 3.195 3.232 3.265 3.279 3.320 + 3.325 3.339 3.351 3.403 3.428 3.440 3.464 3.497 + 3.500 3.543 3.548 3.608 3.643 3.663 3.684 3.714 + 3.730 3.772 3.811 3.831 3.865 3.888 3.895 3.924 + 3.941 3.975 4.013 4.040 4.060 4.070 4.116 4.116 + 4.148 4.166 4.203 4.246 4.273 4.301 4.324 4.358 + 4.394 4.449 4.467 4.671 4.712 4.744 4.769 4.824 + 4.861 4.888 4.901 4.927 4.952 5.038 5.104 5.124 + 5.153 5.198 5.258 5.311 5.341 5.363 5.378 5.435 + 5.517 5.550 5.671 5.740 5.768 5.797 5.820 5.880 + 6.039 6.077 6.136 6.727 11.931 12.716 13.422 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.822 -0.695 -0.569 -0.506 + -0.478 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.111 0.118 0.143 0.165 0.179 0.220 + 0.259 0.292 0.316 0.345 0.365 0.373 0.417 0.450 + 0.467 0.485 0.506 0.514 0.523 0.534 0.542 0.587 + 0.599 0.612 0.627 0.661 0.767 0.790 0.834 0.883 + 0.885 0.926 0.980 1.013 1.019 1.043 1.096 1.099 + 1.116 1.146 1.187 1.210 1.236 1.243 1.257 1.286 + 1.319 1.327 1.341 1.365 1.400 1.421 1.455 1.499 + 1.562 1.569 1.598 1.625 1.687 1.745 1.829 1.871 + 2.221 2.252 2.319 2.357 2.400 2.453 2.491 2.547 + 2.599 2.657 2.671 2.680 2.796 2.829 2.844 2.861 + 2.880 2.923 2.948 2.974 3.004 3.017 3.034 3.067 + 3.095 3.126 3.154 3.195 3.232 3.265 3.279 3.320 + 3.325 3.339 3.351 3.403 3.428 3.440 3.464 3.497 + 3.500 3.543 3.548 3.608 3.643 3.663 3.684 3.714 + 3.730 3.772 3.811 3.831 3.865 3.888 3.895 3.924 + 3.941 3.975 4.013 4.040 4.060 4.070 4.116 4.116 + 4.148 4.166 4.203 4.246 4.273 4.301 4.324 4.358 + 4.394 4.449 4.467 4.671 4.712 4.744 4.769 4.824 + 4.861 4.888 4.901 4.927 4.952 5.038 5.104 5.124 + 5.153 5.198 5.258 5.311 5.341 5.363 5.378 5.435 + 5.517 5.550 5.671 5.740 5.768 5.797 5.820 5.880 + 6.039 6.077 6.136 6.727 11.931 12.716 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322285 0.000000 + 2 C -0.119896 0.000000 + 3 N -0.421854 0.000000 + 4 H 0.098305 0.000000 + 5 H 0.097919 0.000000 + 6 H 0.102980 0.000000 + 7 H 0.110980 0.000000 + 8 H 0.112874 0.000000 + 9 H 0.170605 0.000000 + 10 H 0.170372 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0993 Y -0.4882 Z 0.4158 + Tot 1.2727 + Quadrupole Moments (Debye-Ang) + XX -24.3907 XY 2.1498 YY -20.1654 + XZ -0.2530 YZ 0.0689 ZZ -19.1312 + Octopole Moments (Debye-Ang^2) + XXX 3.0993 XXY -3.4769 XYY -0.5785 + YYY 0.7859 XXZ -0.8643 XYZ 1.1335 + YYZ 1.2938 XZZ -2.2575 YZZ 0.0061 + ZZZ 2.5940 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.9273 XXXY 27.7913 XXYY -36.0286 + XYYY 21.3994 YYYY -53.7620 XXXZ 18.3076 + XXYZ -2.9709 XYYZ 5.1440 YYYZ -4.7711 + XXZZ -36.6496 XYZZ 6.7614 YYZZ -18.0190 + XZZZ 13.8787 YZZZ -2.8756 ZZZZ -70.2749 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018955 -0.0017137 0.0004453 0.0009188 0.0004306 0.0009554 + 2 -0.0044319 -0.0039562 0.0019401 0.0021064 0.0021720 -0.0000334 + 3 0.0019902 -0.0009908 0.0001973 -0.0004565 0.0020230 -0.0029278 + 7 8 9 10 + 1 0.0016630 -0.0007290 -0.0001525 0.0000777 + 2 0.0011140 0.0012692 -0.0000452 -0.0001349 + 3 -0.0024059 0.0026411 0.0001029 -0.0001736 + Max gradient component = 4.432E-03 + RMS gradient = 1.768E-03 + Gradient time: CPU 5.99 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1792342666 -0.4210237031 -0.1607857001 + 2 C -0.2071637755 0.1360073000 -0.4980242857 + 3 N -1.0853863268 0.3799567502 0.6443463898 + 4 H 1.6405484918 -0.9001786465 -1.0247330046 + 5 H 1.1264622049 -1.1266448688 0.6679461452 + 6 H 1.8544999546 0.3843465285 0.1318292141 + 7 H -0.7172140343 -0.5181213145 -1.2041382389 + 8 H -0.0977439923 1.0974812557 -1.0010676257 + 9 H -1.2592489070 -0.4849430675 1.1435063155 + 10 H -0.6299910288 1.0015172989 1.3014785308 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150553972 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941051 0.023150 0.045006 0.071904 0.074715 0.081158 + 0.083261 0.114965 0.146050 0.159774 0.160000 0.206582 + 0.221315 0.291241 0.347381 0.348134 0.348407 0.348536 + 0.356656 0.368651 0.454558 0.457530 1.071168 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00101080 + Step Taken. Stepsize is 0.203307 + + Maximum Tolerance Cnvgd? + Gradient 0.003727 0.000300 NO + Displacement 0.149409 0.001200 NO + Energy change -0.000586 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.165503 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1814631929 -0.4106606855 -0.1642212335 + 2 C -0.2039668753 0.1433924406 -0.4994936357 + 3 N -1.0803456633 0.3799523161 0.6450968859 + 4 H 1.6475566358 -0.8867269360 -1.0280849131 + 5 H 1.1090191483 -1.1481984005 0.6338925112 + 6 H 1.8475325409 0.3845896997 0.1771318288 + 7 H -0.7325828614 -0.5277498038 -1.1746328793 + 8 H -0.0926411731 1.0871171298 -1.0360599694 + 9 H -1.2377649837 -0.4856498818 1.1480090010 + 10 H -0.6342731080 1.0123316543 1.2987201445 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9257049583 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.529313 + N ( 3) 2.529001 1.460852 + H ( 4) 1.090937 2.183734 3.441724 + H ( 5) 1.089126 2.162569 2.669960 1.766510 + H ( 6) 1.092059 2.173626 2.965044 1.763174 1.761667 + H ( 7) 2.167536 1.088889 2.063075 2.411515 2.654660 3.052315 + H ( 8) 2.150996 1.091290 2.074110 2.631428 3.037987 2.393669 + H ( 9) 2.753223 2.044186 1.013395 3.636114 2.492124 3.349475 + H ( 10) 2.731667 2.042986 1.012970 3.771895 2.854637 2.794885 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742562 + H ( 9) 2.377319 2.924904 + H ( 10) 2.915303 2.397948 1.621994 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0791576859 3.48E-02 + 2 -134.9335204910 1.34E-02 + 3 -135.0988545269 4.00E-03 + 4 -135.1213626427 2.87E-03 + 5 -135.1508724159 2.91E-04 + 6 -135.1511801971 5.88E-05 + 7 -135.1511952013 8.40E-06 + 8 -135.1511955395 2.98E-06 + 9 -135.1511955736 9.02E-07 + 10 -135.1511955777 1.09E-07 + 11 -135.1511955777 2.63E-08 + 12 -135.1511955776 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.38 s + SCF energy in the final basis set = -135.1511955776 + Total energy in the final basis set = -135.1511955776 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.366 0.372 0.418 0.450 + 0.468 0.486 0.505 0.514 0.525 0.533 0.546 0.587 + 0.599 0.615 0.627 0.665 0.763 0.786 0.829 0.878 + 0.884 0.930 0.981 1.011 1.019 1.043 1.096 1.098 + 1.120 1.152 1.189 1.210 1.232 1.239 1.253 1.291 + 1.312 1.327 1.343 1.368 1.406 1.422 1.458 1.494 + 1.566 1.569 1.600 1.625 1.688 1.747 1.838 1.869 + 2.227 2.254 2.325 2.349 2.405 2.446 2.491 2.550 + 2.603 2.656 2.674 2.682 2.796 2.823 2.844 2.861 + 2.882 2.919 2.947 2.977 3.001 3.013 3.042 3.072 + 3.099 3.129 3.149 3.202 3.227 3.266 3.269 3.315 + 3.331 3.338 3.355 3.403 3.428 3.440 3.469 3.495 + 3.501 3.538 3.551 3.610 3.647 3.662 3.684 3.727 + 3.736 3.781 3.807 3.822 3.858 3.890 3.900 3.924 + 3.945 3.969 4.006 4.040 4.067 4.071 4.104 4.117 + 4.159 4.173 4.202 4.249 4.271 4.311 4.323 4.355 + 4.389 4.456 4.472 4.679 4.705 4.743 4.771 4.818 + 4.856 4.882 4.899 4.925 4.960 5.037 5.108 5.121 + 5.161 5.214 5.267 5.304 5.328 5.361 5.380 5.442 + 5.516 5.551 5.672 5.751 5.764 5.801 5.815 5.881 + 6.043 6.078 6.135 6.727 11.989 12.750 13.410 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.695 -0.569 -0.505 + -0.478 -0.473 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.178 0.219 + 0.259 0.292 0.311 0.346 0.366 0.372 0.418 0.450 + 0.468 0.486 0.505 0.514 0.525 0.533 0.546 0.587 + 0.599 0.615 0.627 0.665 0.763 0.786 0.829 0.878 + 0.884 0.930 0.981 1.011 1.019 1.043 1.096 1.098 + 1.120 1.152 1.189 1.210 1.232 1.239 1.253 1.291 + 1.312 1.327 1.343 1.368 1.406 1.422 1.458 1.494 + 1.566 1.569 1.600 1.625 1.688 1.747 1.838 1.869 + 2.227 2.254 2.325 2.349 2.405 2.446 2.491 2.550 + 2.603 2.656 2.674 2.682 2.796 2.823 2.844 2.861 + 2.882 2.919 2.947 2.977 3.001 3.013 3.042 3.072 + 3.099 3.129 3.149 3.202 3.227 3.266 3.269 3.315 + 3.331 3.338 3.355 3.403 3.428 3.440 3.469 3.495 + 3.501 3.538 3.551 3.610 3.647 3.662 3.684 3.727 + 3.736 3.781 3.807 3.822 3.858 3.890 3.900 3.924 + 3.945 3.969 4.006 4.040 4.067 4.071 4.104 4.117 + 4.159 4.173 4.202 4.249 4.271 4.311 4.323 4.355 + 4.389 4.456 4.472 4.679 4.705 4.743 4.771 4.818 + 4.856 4.882 4.899 4.925 4.960 5.037 5.108 5.121 + 5.161 5.214 5.267 5.304 5.328 5.361 5.380 5.442 + 5.516 5.551 5.672 5.751 5.764 5.801 5.815 5.881 + 6.043 6.078 6.135 6.727 11.989 12.750 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321330 0.000000 + 2 C -0.119906 0.000000 + 3 N -0.421348 0.000000 + 4 H 0.098911 0.000000 + 5 H 0.096223 0.000000 + 6 H 0.103274 0.000000 + 7 H 0.110716 0.000000 + 8 H 0.112871 0.000000 + 9 H 0.171473 0.000000 + 10 H 0.169116 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0993 Y -0.4864 Z 0.4155 + Tot 1.2719 + Quadrupole Moments (Debye-Ang) + XX -24.4281 XY 2.1224 YY -20.0933 + XZ -0.2328 YZ 0.0750 ZZ -19.1730 + Octopole Moments (Debye-Ang^2) + XXX 2.9633 XXY -3.4990 XYY -0.6238 + YYY 0.4798 XXZ -0.8344 XYZ 1.1718 + YYZ 1.3138 XZZ -2.3096 YZZ 0.0321 + ZZZ 2.6395 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.6746 XXXY 27.4154 XXYY -35.8278 + XYYY 21.0325 YYYY -53.4899 XXXZ 18.6013 + XXYZ -2.7544 XYYZ 5.0701 YYYZ -4.6597 + XXZZ -36.6496 XYZZ 6.7276 YYZZ -17.9547 + XZZZ 13.7535 YZZZ -2.9824 ZZZZ -70.4845 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009446 0.0000028 -0.0008325 -0.0001203 0.0002330 0.0010617 + 2 -0.0008344 -0.0002700 -0.0025198 -0.0009436 0.0017747 0.0009126 + 3 0.0004531 0.0001467 -0.0004264 0.0000958 0.0003691 -0.0008867 + 7 8 9 10 + 1 -0.0006892 0.0013476 -0.0002762 0.0002177 + 2 0.0014463 0.0003189 0.0001244 -0.0000092 + 3 0.0000414 0.0001447 0.0003732 -0.0003107 + Max gradient component = 2.520E-03 + RMS gradient = 8.366E-04 + Gradient time: CPU 6.01 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1814631929 -0.4106606855 -0.1642212335 + 2 C -0.2039668753 0.1433924406 -0.4994936357 + 3 N -1.0803456633 0.3799523161 0.6450968859 + 4 H 1.6475566358 -0.8867269360 -1.0280849131 + 5 H 1.1090191483 -1.1481984005 0.6338925112 + 6 H 1.8475325409 0.3845896997 0.1771318288 + 7 H -0.7325828614 -0.5277498038 -1.1746328793 + 8 H -0.0926411731 1.0871171298 -1.0360599694 + 9 H -1.2377649837 -0.4856498818 1.1480090010 + 10 H -0.6342731080 1.0123316543 1.2987201445 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151195578 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.918388 0.015224 0.045007 0.071907 0.074581 0.081158 + 0.083289 0.114991 0.154497 0.159843 0.160000 0.160296 + 0.215793 0.224609 0.291580 0.347374 0.348145 0.348415 + 0.348559 0.364061 0.368719 0.454559 0.457554 1.109327 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000231 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00025666 + Step Taken. Stepsize is 0.113589 + + Maximum Tolerance Cnvgd? + Gradient 0.002736 0.000300 NO + Displacement 0.077907 0.001200 NO + Energy change -0.000642 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.103123 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1830045543 -0.4048184107 -0.1658409313 + 2 C -0.2021258820 0.1488488017 -0.5004323421 + 3 N -1.0774375901 0.3821801730 0.6458927267 + 4 H 1.6491150778 -0.8788758709 -1.0304715898 + 5 H 1.0969487108 -1.1642219162 0.6118203723 + 6 H 1.8450019391 0.3788227027 0.2052669566 + 7 H -0.7281761572 -0.5386061360 -1.1623985126 + 8 H -0.1026818552 1.0850740894 -1.0517058965 + 9 H -1.2209643890 -0.4836218424 1.1525666278 + 10 H -0.6386875555 1.0236159422 1.2956603293 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9427729351 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528753 + N ( 3) 2.527425 1.461053 + H ( 4) 1.090677 2.182717 3.440138 + H ( 5) 1.090347 2.156120 2.668422 1.755971 + H ( 6) 1.090896 2.177529 2.955472 1.774043 1.762344 + H ( 7) 2.159546 1.089735 2.059065 2.405141 2.621131 3.055066 + H ( 8) 2.158130 1.091013 2.079916 2.631795 3.043972 2.423271 + H ( 9) 2.742895 2.042170 1.013376 3.627566 2.475549 3.322851 + H ( 10) 2.737695 2.044933 1.012985 3.776825 2.875188 2.788087 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743512 + H ( 9) 2.367473 2.927487 + H ( 10) 2.913863 2.408570 1.622124 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0796250769 3.48E-02 + 2 -134.9336477597 1.34E-02 + 3 -135.0990063200 4.00E-03 + 4 -135.1215103653 2.87E-03 + 5 -135.1510381630 2.91E-04 + 6 -135.1513465532 5.88E-05 + 7 -135.1513615548 8.41E-06 + 8 -135.1513618931 3.00E-06 + 9 -135.1513619277 9.01E-07 + 10 -135.1513619318 1.09E-07 + 11 -135.1513619318 2.67E-08 + 12 -135.1513619318 5.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.78 s + SCF energy in the final basis set = -135.1513619318 + Total energy in the final basis set = -135.1513619318 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.219 + 0.259 0.293 0.309 0.346 0.366 0.373 0.418 0.450 + 0.468 0.486 0.505 0.514 0.526 0.533 0.548 0.587 + 0.598 0.616 0.628 0.667 0.763 0.784 0.828 0.874 + 0.884 0.931 0.980 1.009 1.020 1.045 1.094 1.098 + 1.123 1.154 1.191 1.208 1.227 1.239 1.251 1.293 + 1.310 1.328 1.343 1.369 1.409 1.424 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.844 1.867 + 2.231 2.254 2.327 2.345 2.410 2.442 2.490 2.551 + 2.605 2.657 2.675 2.682 2.795 2.819 2.841 2.859 + 2.884 2.919 2.948 2.978 2.999 3.011 3.048 3.074 + 3.100 3.129 3.147 3.206 3.225 3.264 3.267 3.314 + 3.332 3.336 3.357 3.404 3.428 3.439 3.473 3.496 + 3.501 3.533 3.553 3.608 3.650 3.661 3.683 3.729 + 3.743 3.788 3.802 3.819 3.853 3.892 3.900 3.928 + 3.941 3.966 4.003 4.041 4.065 4.075 4.102 4.119 + 4.166 4.178 4.200 4.249 4.268 4.315 4.323 4.354 + 4.386 4.459 4.473 4.683 4.702 4.740 4.771 4.818 + 4.850 4.883 4.896 4.925 4.962 5.035 5.109 5.121 + 5.165 5.220 5.270 5.301 5.326 5.360 5.384 5.441 + 5.517 5.552 5.673 5.751 5.765 5.797 5.819 5.882 + 6.043 6.077 6.136 6.727 12.010 12.768 13.401 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.219 + 0.259 0.293 0.309 0.346 0.366 0.373 0.418 0.450 + 0.468 0.486 0.505 0.514 0.526 0.533 0.548 0.587 + 0.598 0.616 0.628 0.667 0.763 0.784 0.828 0.874 + 0.884 0.931 0.980 1.009 1.020 1.045 1.094 1.098 + 1.123 1.154 1.191 1.208 1.227 1.239 1.251 1.293 + 1.310 1.328 1.343 1.369 1.409 1.424 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.844 1.867 + 2.231 2.254 2.327 2.345 2.410 2.442 2.490 2.551 + 2.605 2.657 2.675 2.682 2.795 2.819 2.841 2.859 + 2.884 2.919 2.948 2.978 2.999 3.011 3.048 3.074 + 3.100 3.129 3.147 3.206 3.225 3.264 3.267 3.314 + 3.332 3.336 3.357 3.404 3.428 3.439 3.473 3.496 + 3.501 3.533 3.553 3.608 3.650 3.661 3.683 3.729 + 3.743 3.788 3.802 3.819 3.853 3.892 3.900 3.928 + 3.941 3.966 4.003 4.041 4.065 4.075 4.102 4.119 + 4.166 4.178 4.200 4.249 4.268 4.315 4.323 4.354 + 4.386 4.459 4.473 4.683 4.702 4.740 4.771 4.818 + 4.850 4.883 4.896 4.925 4.962 5.035 5.109 5.121 + 5.165 5.220 5.270 5.301 5.326 5.360 5.384 5.441 + 5.517 5.552 5.673 5.751 5.765 5.797 5.819 5.882 + 6.043 6.077 6.136 6.727 12.010 12.768 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320811 0.000000 + 2 C -0.120341 0.000000 + 3 N -0.420790 0.000000 + 4 H 0.099172 0.000000 + 5 H 0.094892 0.000000 + 6 H 0.104014 0.000000 + 7 H 0.110319 0.000000 + 8 H 0.113262 0.000000 + 9 H 0.171345 0.000000 + 10 H 0.168937 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1044 Y -0.4795 Z 0.4154 + Tot 1.2736 + Quadrupole Moments (Debye-Ang) + XX -24.4846 XY 2.0743 YY -20.0273 + XZ -0.2139 YZ 0.0948 ZZ -19.1919 + Octopole Moments (Debye-Ang^2) + XXX 2.9540 XXY -3.4927 XYY -0.6761 + YYY 0.3035 XXZ -0.8055 XYZ 1.1958 + YYZ 1.3238 XZZ -2.3323 YZZ 0.0342 + ZZZ 2.6483 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.4979 XXXY 27.2963 XXYY -35.7437 + XYYY 20.8958 YYYY -53.4416 XXXZ 18.7931 + XXYZ -2.6434 XYYZ 5.0373 YYYZ -4.6189 + XXZZ -36.6755 XYZZ 6.7191 YYZZ -17.9248 + XZZZ 13.6810 YZZZ -3.0498 ZZZZ -70.6187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005829 0.0007622 -0.0009319 -0.0010291 0.0001313 0.0003768 + 2 0.0016953 0.0020378 -0.0032037 -0.0025652 0.0007219 0.0006072 + 3 -0.0006974 0.0004576 -0.0002927 0.0006806 0.0000283 -0.0001230 + 7 8 9 10 + 1 -0.0007800 0.0010429 -0.0002035 0.0000484 + 2 0.0006554 0.0000318 0.0000298 -0.0000102 + 3 0.0004049 -0.0004966 0.0002647 -0.0002264 + Max gradient component = 3.204E-03 + RMS gradient = 1.028E-03 + Gradient time: CPU 6.09 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1830045543 -0.4048184107 -0.1658409313 + 2 C -0.2021258820 0.1488488017 -0.5004323421 + 3 N -1.0774375901 0.3821801730 0.6458927267 + 4 H 1.6491150778 -0.8788758709 -1.0304715898 + 5 H 1.0969487108 -1.1642219162 0.6118203723 + 6 H 1.8450019391 0.3788227027 0.2052669566 + 7 H -0.7281761572 -0.5386061360 -1.1623985126 + 8 H -0.1026818552 1.0850740894 -1.0517058965 + 9 H -1.2209643890 -0.4836218424 1.1525666278 + 10 H -0.6386875555 1.0236159422 1.2956603293 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151361932 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013233 0.045013 0.071915 0.074307 0.081164 0.083191 + 0.114968 0.145629 0.159887 0.159978 0.160000 0.160216 + 0.198093 0.221334 0.291473 0.347397 0.348145 0.348505 + 0.348595 0.353304 0.368552 0.454559 0.457217 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006628 + Step Taken. Stepsize is 0.047609 + + Maximum Tolerance Cnvgd? + Gradient 0.001699 0.000300 NO + Displacement 0.027504 0.001200 NO + Energy change -0.000166 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.053582 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1840576553 -0.4023862833 -0.1665283913 + 2 C -0.2013618454 0.1512257016 -0.5003016268 + 3 N -1.0770408096 0.3840303510 0.6460501071 + 4 H 1.6488707136 -0.8754904676 -1.0321204874 + 5 H 1.0910717263 -1.1720804387 0.6013317013 + 6 H 1.8462931613 0.3733564471 0.2175704726 + 7 H -0.7203932444 -0.5454494939 -1.1591077017 + 8 H -0.1128779658 1.0857471904 -1.0549851828 + 9 H -1.2127145436 -0.4813609300 1.1553703394 + 10 H -0.6419079947 1.0308054563 1.2930785100 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9421899519 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528816 + N ( 3) 2.528102 1.461210 + H ( 4) 1.090472 2.181820 3.439948 + H ( 5) 1.091185 2.152933 2.669118 1.751363 + H ( 6) 1.089892 2.181186 2.954588 1.777729 1.762387 + H ( 7) 2.152351 1.090310 2.061486 2.395509 2.602541 3.054067 + H ( 8) 2.164703 1.090336 2.077387 2.636425 3.048059 2.442386 + H ( 9) 2.738279 2.040649 1.013270 3.623413 2.468093 3.311727 + H ( 10) 2.742014 2.045472 1.013067 3.779971 2.886943 2.789283 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743766 + H ( 9) 2.367128 2.924233 + H ( 10) 2.916154 2.407549 1.622169 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798022223 3.48E-02 + 2 -134.9336675471 1.34E-02 + 3 -135.0990587020 4.00E-03 + 4 -135.1215571044 2.87E-03 + 5 -135.1510749089 2.91E-04 + 6 -135.1513842432 5.88E-05 + 7 -135.1513992260 8.41E-06 + 8 -135.1513995646 3.01E-06 + 9 -135.1513995995 9.01E-07 + 10 -135.1513996036 1.10E-07 + 11 -135.1513996037 2.70E-08 + 12 -135.1513996035 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.36 s + SCF energy in the final basis set = -135.1513996035 + Total energy in the final basis set = -135.1513996035 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.828 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.192 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.440 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.010 3.049 3.075 + 3.100 3.129 3.146 3.208 3.224 3.263 3.267 3.314 + 3.330 3.337 3.357 3.404 3.428 3.439 3.474 3.496 + 3.503 3.531 3.555 3.606 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.899 3.931 + 3.937 3.965 4.001 4.041 4.064 4.077 4.102 4.120 + 4.167 4.182 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.440 + 5.518 5.553 5.673 5.751 5.766 5.796 5.821 5.882 + 6.043 6.076 6.137 6.727 12.016 12.775 13.397 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.373 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.828 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.192 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.748 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.440 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.010 3.049 3.075 + 3.100 3.129 3.146 3.208 3.224 3.263 3.267 3.314 + 3.330 3.337 3.357 3.404 3.428 3.439 3.474 3.496 + 3.503 3.531 3.555 3.606 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.899 3.931 + 3.937 3.965 4.001 4.041 4.064 4.077 4.102 4.120 + 4.167 4.182 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.440 + 5.518 5.553 5.673 5.751 5.766 5.796 5.821 5.882 + 6.043 6.076 6.137 6.727 12.016 12.775 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320678 0.000000 + 2 C -0.120694 0.000000 + 3 N -0.420347 0.000000 + 4 H 0.099258 0.000000 + 5 H 0.094276 0.000000 + 6 H 0.104523 0.000000 + 7 H 0.110064 0.000000 + 8 H 0.113569 0.000000 + 9 H 0.170957 0.000000 + 10 H 0.169071 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1094 Y -0.4740 Z 0.4164 + Tot 1.2762 + Quadrupole Moments (Debye-Ang) + XX -24.5194 XY 2.0395 YY -19.9902 + XZ -0.2043 YZ 0.1117 ZZ -19.2003 + Octopole Moments (Debye-Ang^2) + XXX 3.0016 XXY -3.4793 XYY -0.7109 + YYY 0.2385 XXZ -0.7880 XYZ 1.2062 + YYZ 1.3275 XZZ -2.3387 YZZ 0.0276 + ZZZ 2.6429 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5072 XXXY 27.3039 XXYY -35.7427 + XYYY 20.8772 YYYY -53.4544 XXXZ 18.8915 + XXYZ -2.6039 XYYZ 5.0309 YYYZ -4.6177 + XXZZ -36.7014 XYZZ 6.7203 YYZZ -17.9090 + XZZZ 13.6652 YZZZ -3.0877 ZZZZ -70.6408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014717 0.0009549 -0.0009425 -0.0014348 0.0000359 -0.0000105 + 2 0.0028327 0.0028552 -0.0027517 -0.0031911 0.0001308 0.0001527 + 3 -0.0012142 0.0005758 -0.0001691 0.0009617 -0.0000183 0.0000426 + 7 8 9 10 + 1 -0.0002192 0.0002387 -0.0000753 -0.0000189 + 2 0.0000064 -0.0000723 0.0000197 0.0000177 + 3 0.0001905 -0.0002659 0.0000049 -0.0001080 + Max gradient component = 3.191E-03 + RMS gradient = 1.197E-03 + Gradient time: CPU 6.02 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840576553 -0.4023862833 -0.1665283913 + 2 C -0.2013618454 0.1512257016 -0.5003016268 + 3 N -1.0770408096 0.3840303510 0.6460501071 + 4 H 1.6488707136 -0.8754904676 -1.0321204874 + 5 H 1.0910717263 -1.1720804387 0.6013317013 + 6 H 1.8462931613 0.3733564471 0.2175704726 + 7 H -0.7203932444 -0.5454494939 -1.1591077017 + 8 H -0.1128779658 1.0857471904 -1.0549851828 + 9 H -1.2127145436 -0.4813609300 1.1553703394 + 10 H -0.6419079947 1.0308054563 1.2930785100 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151399604 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014382 0.045015 0.071732 0.073904 0.081153 0.082929 + 0.114962 0.123948 0.159426 0.159927 0.160021 0.160121 + 0.190753 0.220432 0.291569 0.346966 0.347575 0.348203 + 0.348510 0.350437 0.368510 0.454583 0.456749 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000343 + Step Taken. Stepsize is 0.005428 + + Maximum Tolerance Cnvgd? + Gradient 0.000442 0.000300 NO + Displacement 0.004179 0.001200 NO + Energy change -0.000038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008682 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1841223415 -0.4023207895 -0.1665035347 + 2 C -0.2013122636 0.1512766607 -0.5001985879 + 3 N -1.0773197147 0.3842144829 0.6459214131 + 4 H 1.6483919758 -0.8752521223 -1.0324331556 + 5 H 1.0905127235 -1.1727965825 0.6007615294 + 6 H 1.8472259284 0.3721694198 0.2181546493 + 7 H -0.7181256881 -0.5463010813 -1.1599087191 + 8 H -0.1151148218 1.0863228440 -1.0539631288 + 9 H -1.2117915522 -0.4808306623 1.1561430459 + 10 H -0.6425920759 1.0319153634 1.2923842290 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9406924928 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528807 + N ( 3) 2.528397 1.461246 + H ( 4) 1.090433 2.181385 3.439860 + H ( 5) 1.091371 2.152695 2.669423 1.751310 + H ( 6) 1.089726 2.182048 2.955689 1.777517 1.762363 + H ( 7) 2.150844 1.090380 2.062984 2.392669 2.600698 3.053469 + H ( 8) 2.166024 1.090136 2.075669 2.637839 3.048815 2.445216 + H ( 9) 2.737875 2.040612 1.013268 3.622994 2.467361 3.311347 + H ( 10) 2.742676 2.045386 1.013123 3.780300 2.888382 2.790775 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743648 + H ( 9) 2.368985 2.922882 + H ( 10) 2.917227 2.405522 1.622020 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798330998 3.48E-02 + 2 -134.9336682459 1.34E-02 + 3 -135.0990630968 4.00E-03 + 4 -135.1215610201 2.87E-03 + 5 -135.1510766078 2.91E-04 + 6 -135.1513861710 5.88E-05 + 7 -135.1514011524 8.41E-06 + 8 -135.1514014910 3.02E-06 + 9 -135.1514015260 9.01E-07 + 10 -135.1514015300 1.10E-07 + 11 -135.1514015301 2.70E-08 + 12 -135.1514015300 5.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.52 s + SCF energy in the final basis set = -135.1514015300 + Total energy in the final basis set = -135.1514015300 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.208 3.224 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.605 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.821 5.882 + 6.043 6.076 6.136 6.727 12.016 12.774 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.239 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.551 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.208 3.224 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.605 3.651 3.660 3.682 3.729 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.739 4.770 4.819 + 4.848 4.883 4.895 4.926 4.963 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.821 5.882 + 6.043 6.076 6.136 6.727 12.016 12.774 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320671 0.000000 + 2 C -0.120735 0.000000 + 3 N -0.420258 0.000000 + 4 H 0.099231 0.000000 + 5 H 0.094222 0.000000 + 6 H 0.104608 0.000000 + 7 H 0.110027 0.000000 + 8 H 0.113638 0.000000 + 9 H 0.170816 0.000000 + 10 H 0.169121 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1109 Y -0.4724 Z 0.4168 + Tot 1.2771 + Quadrupole Moments (Debye-Ang) + XX -24.5254 XY 2.0328 YY -19.9856 + XZ -0.2035 YZ 0.1144 ZZ -19.1997 + Octopole Moments (Debye-Ang^2) + XXX 3.0255 XXY -3.4713 XYY -0.7170 + YYY 0.2438 XXZ -0.7853 XYZ 1.2055 + YYZ 1.3285 XZZ -2.3391 YZZ 0.0246 + ZZZ 2.6410 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5294 XXXY 27.3187 XXYY -35.7515 + XYYY 20.8846 YYYY -53.4608 XXXZ 18.9009 + XXYZ -2.6036 XYYZ 5.0326 YYYZ -4.6206 + XXZZ -36.7056 XYZZ 6.7213 YYZZ -17.9069 + XZZZ 13.6646 YZZZ -3.0907 ZZZZ -70.6308 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015049 0.0009530 -0.0009227 -0.0014646 0.0000196 -0.0000223 + 2 0.0029225 0.0028055 -0.0025186 -0.0031762 0.0000459 0.0000348 + 3 -0.0012590 0.0005444 -0.0001981 0.0009728 0.0000525 0.0000059 + 7 8 9 10 + 1 0.0000017 -0.0000107 -0.0000468 -0.0000121 + 2 -0.0000950 -0.0000769 0.0000316 0.0000265 + 3 0.0000559 -0.0000994 -0.0000254 -0.0000496 + Max gradient component = 3.176E-03 + RMS gradient = 1.182E-03 + Gradient time: CPU 5.96 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1841223415 -0.4023207895 -0.1665035347 + 2 C -0.2013122636 0.1512766607 -0.5001985879 + 3 N -1.0773197147 0.3842144829 0.6459214131 + 4 H 1.6483919758 -0.8752521223 -1.0324331556 + 5 H 1.0905127235 -1.1727965825 0.6007615294 + 6 H 1.8472259284 0.3721694198 0.2181546493 + 7 H -0.7181256881 -0.5463010813 -1.1599087191 + 8 H -0.1151148218 1.0863228440 -1.0539631288 + 9 H -1.2117915522 -0.4808306623 1.1561430459 + 10 H -0.6425920759 1.0319153634 1.2923842290 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151401530 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014395 0.040753 0.070449 0.074084 0.081162 0.082262 + 0.114801 0.121224 0.159229 0.159968 0.160012 0.160122 + 0.193175 0.220148 0.291661 0.346998 0.347835 0.348304 + 0.348512 0.351032 0.368510 0.454384 0.456867 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002442 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.001622 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002106 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9407509694 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528778 + N ( 3) 2.528440 1.461249 + H ( 4) 1.090436 2.181269 3.439826 + H ( 5) 1.091390 2.152688 2.669465 1.751421 + H ( 6) 1.089721 2.182143 2.956010 1.777349 1.762420 + H ( 7) 2.150704 1.090382 2.063241 2.392266 2.600760 3.053374 + H ( 8) 2.166139 1.090120 2.075319 2.638022 3.048862 2.445321 + H ( 9) 2.737608 2.040633 1.013280 3.622810 2.466998 3.311194 + H ( 10) 2.742830 2.045287 1.013141 3.780369 2.888691 2.791225 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743628 + H ( 9) 2.369657 2.922654 + H ( 10) 2.917355 2.404790 1.621932 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17800 function pairs ( 22290 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798593090 3.48E-02 + 2 -134.9336664009 1.34E-02 + 3 -135.0990620012 4.00E-03 + 4 -135.1215610924 2.87E-03 + 5 -135.1510767270 2.91E-04 + 6 -135.1513863394 5.88E-05 + 7 -135.1514013217 8.42E-06 + 8 -135.1514016604 3.02E-06 + 9 -135.1514016954 9.01E-07 + 10 -135.1514016994 1.10E-07 + 11 -135.1514016995 2.70E-08 + 12 -135.1514016994 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.12 s + SCF energy in the final basis set = -135.1514016994 + Total energy in the final basis set = -135.1514016994 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320660 0.000000 + 2 C -0.120744 0.000000 + 3 N -0.420217 0.000000 + 4 H 0.099224 0.000000 + 5 H 0.094221 0.000000 + 6 H 0.104612 0.000000 + 7 H 0.110028 0.000000 + 8 H 0.113644 0.000000 + 9 H 0.170775 0.000000 + 10 H 0.169117 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1117 Y -0.4716 Z 0.4169 + Tot 1.2775 + Quadrupole Moments (Debye-Ang) + XX -24.5275 XY 2.0308 YY -19.9843 + XZ -0.2036 YZ 0.1145 ZZ -19.1995 + Octopole Moments (Debye-Ang^2) + XXX 3.0362 XXY -3.4665 XYY -0.7183 + YYY 0.2507 XXZ -0.7864 XYZ 1.2040 + YYZ 1.3297 XZZ -2.3386 YZZ 0.0241 + ZZZ 2.6405 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5410 XXXY 27.3189 XXYY -35.7521 + XYYY 20.8844 YYYY -53.4598 XXXZ 18.9026 + XXYZ -2.6023 XYYZ 5.0319 YYYZ -4.6192 + XXZZ -36.7059 XYZZ 6.7213 YYZZ -17.9063 + XZZZ 13.6638 YZZZ -3.0907 ZZZZ -70.6264 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014788 0.0009625 -0.0009271 -0.0014588 0.0000123 -0.0000098 + 2 0.0029164 0.0027590 -0.0024781 -0.0031551 0.0000395 0.0000253 + 3 -0.0012455 0.0005486 -0.0002282 0.0009643 0.0000666 -0.0000129 + 7 8 9 10 + 1 0.0000312 -0.0000448 -0.0000399 -0.0000044 + 2 -0.0000981 -0.0000672 0.0000339 0.0000243 + 3 0.0000332 -0.0000685 -0.0000188 -0.0000390 + Max gradient component = 3.155E-03 + RMS gradient = 1.172E-03 + Gradient time: CPU 5.95 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151401699 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010015 0.017392 0.071499 0.074346 0.081182 0.083271 + 0.115020 0.154598 0.159951 0.159976 0.160116 0.168057 + 0.198791 0.224535 0.292321 0.347655 0.348144 0.348495 + 0.349168 0.352812 0.370890 0.454014 0.457415 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005952 + + Maximum Tolerance Cnvgd? + Gradient 0.000052 0.000300 YES + Displacement 0.003914 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528778 + N ( 3) 2.528440 1.461249 + H ( 4) 1.090436 2.181269 3.439826 + H ( 5) 1.091390 2.152688 2.669465 1.751421 + H ( 6) 1.089721 2.182143 2.956010 1.777349 1.762420 + H ( 7) 2.150704 1.090382 2.063241 2.392266 2.600760 3.053374 + H ( 8) 2.166139 1.090120 2.075319 2.638022 3.048862 2.445321 + H ( 9) 2.737608 2.040633 1.013280 3.622810 2.466998 3.311194 + H ( 10) 2.742830 2.045287 1.013141 3.780369 2.888691 2.791225 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743628 + H ( 9) 2.369657 2.922654 + H ( 10) 2.917355 2.404790 1.621932 + + Final energy is -135.151401699387 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090120 +H 1 1.090382 2 106.192488 +N 1 1.461249 2 107.978216 3 114.499426 0 +H 4 1.013141 1 110.181508 2 65.841039 0 +H 4 1.013280 1 109.781284 2 -177.374173 0 +C 1 1.528778 2 110.488169 3 -118.364988 0 +H 7 1.089721 1 111.795208 2 -45.597228 0 +H 7 1.090436 1 111.680777 2 77.123355 0 +H 7 1.091390 1 109.351818 2 -164.908961 0 +$end + +PES scan, value: 160.0000 energy: -135.1514016994 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528778 + N ( 3) 2.528440 1.461249 + H ( 4) 1.090436 2.181269 3.439826 + H ( 5) 1.091390 2.152688 2.669465 1.751421 + H ( 6) 1.089721 2.182143 2.956010 1.777349 1.762420 + H ( 7) 2.150704 1.090382 2.063241 2.392266 2.600760 3.053374 + H ( 8) 2.166139 1.090120 2.075319 2.638022 3.048862 2.445321 + H ( 9) 2.737608 2.040633 1.013280 3.622810 2.466998 3.311194 + H ( 10) 2.742830 2.045287 1.013141 3.780369 2.888691 2.791225 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743628 + H ( 9) 2.369657 2.922654 + H ( 10) 2.917355 2.404790 1.621932 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000063 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798593153 3.48E-02 + 2 -134.9336664072 1.34E-02 + 3 -135.0990620075 4.00E-03 + 4 -135.1215610986 2.87E-03 + 5 -135.1510767333 2.91E-04 + 6 -135.1513863456 5.88E-05 + 7 -135.1514013280 8.42E-06 + 8 -135.1514016667 3.02E-06 + 9 -135.1514017016 9.01E-07 + 10 -135.1514017057 1.10E-07 + 11 -135.1514017058 2.70E-08 + 12 -135.1514017056 5.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.78 s wall 24.24 s + SCF energy in the final basis set = -135.1514017056 + Total energy in the final basis set = -135.1514017056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.984 -0.823 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.421 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.144 0.165 0.179 0.218 + 0.259 0.293 0.308 0.345 0.366 0.374 0.418 0.450 + 0.468 0.485 0.504 0.513 0.526 0.533 0.549 0.586 + 0.598 0.616 0.629 0.668 0.763 0.782 0.829 0.872 + 0.884 0.932 0.980 1.009 1.021 1.045 1.094 1.099 + 1.124 1.154 1.193 1.206 1.226 1.240 1.250 1.294 + 1.309 1.328 1.342 1.369 1.410 1.425 1.459 1.492 + 1.565 1.569 1.601 1.625 1.689 1.747 1.847 1.865 + 2.233 2.253 2.327 2.344 2.411 2.439 2.490 2.550 + 2.605 2.659 2.675 2.680 2.795 2.818 2.839 2.858 + 2.886 2.919 2.949 2.978 2.997 3.009 3.049 3.075 + 3.100 3.129 3.147 3.209 3.225 3.263 3.267 3.315 + 3.330 3.337 3.356 3.404 3.428 3.439 3.474 3.495 + 3.503 3.531 3.556 3.606 3.650 3.660 3.682 3.728 + 3.746 3.790 3.798 3.818 3.851 3.894 3.898 3.932 + 3.936 3.965 4.001 4.042 4.064 4.077 4.103 4.120 + 4.167 4.183 4.198 4.249 4.268 4.317 4.322 4.353 + 4.384 4.461 4.474 4.685 4.703 4.740 4.770 4.819 + 4.848 4.883 4.895 4.926 4.962 5.035 5.109 5.121 + 5.167 5.222 5.270 5.302 5.327 5.359 5.386 5.439 + 5.518 5.553 5.673 5.750 5.767 5.796 5.820 5.882 + 6.043 6.076 6.136 6.727 12.015 12.774 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320660 0.000000 + 2 C -0.120744 0.000000 + 3 N -0.420217 0.000000 + 4 H 0.099224 0.000000 + 5 H 0.094221 0.000000 + 6 H 0.104612 0.000000 + 7 H 0.110028 0.000000 + 8 H 0.113644 0.000000 + 9 H 0.170775 0.000000 + 10 H 0.169117 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1117 Y -0.4716 Z 0.4169 + Tot 1.2775 + Quadrupole Moments (Debye-Ang) + XX -24.5275 XY 2.0308 YY -19.9843 + XZ -0.2036 YZ 0.1145 ZZ -19.1995 + Octopole Moments (Debye-Ang^2) + XXX 3.0362 XXY -3.4665 XYY -0.7183 + YYY 0.2507 XXZ -0.7864 XYZ 1.2040 + YYZ 1.3297 XZZ -2.3386 YZZ 0.0241 + ZZZ 2.6405 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5410 XXXY 27.3189 XXYY -35.7521 + XYYY 20.8844 YYYY -53.4598 XXXZ 18.9026 + XXYZ -2.6023 XYYZ 5.0319 YYYZ -4.6192 + XXZZ -36.7059 XYZZ 6.7213 YYZZ -17.9063 + XZZZ 13.6638 YZZZ -3.0907 ZZZZ -70.6264 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014788 0.0009625 -0.0009271 -0.0014588 0.0000123 -0.0000098 + 2 0.0029164 0.0027590 -0.0024781 -0.0031551 0.0000395 0.0000253 + 3 -0.0012455 0.0005486 -0.0002282 0.0009643 0.0000666 -0.0000129 + 7 8 9 10 + 1 0.0000312 -0.0000448 -0.0000399 -0.0000044 + 2 -0.0000981 -0.0000672 0.0000339 0.0000243 + 3 0.0000332 -0.0000685 -0.0000188 -0.0000390 + Max gradient component = 3.155E-03 + RMS gradient = 1.172E-03 + Gradient time: CPU 6.11 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1840740714 -0.4024093573 -0.1664504358 + 2 C -0.2013138572 0.1512068329 -0.5001749627 + 3 N -1.0774707734 0.3841027576 0.6458431061 + 4 H 1.6482768804 -0.8752492986 -1.0324694613 + 5 H 1.0904360001 -1.1728817652 0.6008410549 + 6 H 1.8473916321 0.3719794232 0.2180274244 + 7 H -0.7178072318 -0.5462415441 -1.1602752024 + 8 H -0.1153145247 1.0865000184 -1.0535219885 + 9 H -1.2113792547 -0.4807954263 1.1564851078 + 10 H -0.6428960891 1.0321858922 1.2920530979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151401706 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 160.000 170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.053977 0.071936 0.075416 0.081243 + 0.083614 0.114530 0.136051 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220108 0.295365 0.346525 0.347623 + 0.347686 0.347987 0.348449 0.368084 0.454278 0.454507 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01451687 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01551056 + Step Taken. Stepsize is 0.171957 + + Maximum Tolerance Cnvgd? + Gradient 0.174534 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299390 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1717723681 -0.4334111053 -0.1612877441 + 2 C -0.2145295628 0.1141617894 -0.5011000578 + 3 N -1.0709576462 0.4067192219 0.6461693579 + 4 H 1.6880568357 -0.7948342901 -1.0511665251 + 5 H 1.1117207402 -1.2226140795 0.5901527020 + 6 H 1.7968609846 0.3637320000 0.2403777700 + 7 H -0.7172838847 -0.5667941462 -1.1884603833 + 8 H -0.1241222192 1.0652582445 -1.0260986219 + 9 H -1.2295257136 -0.4395731572 1.1803948180 + 10 H -0.6079950488 1.0557530553 1.2713764248 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9408581515 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.528771 + N ( 3) 2.527379 1.461262 + H ( 4) 1.090441 2.179147 3.454973 + H ( 5) 1.091380 2.176406 2.724326 1.791393 + H ( 6) 1.089728 2.158186 2.896705 1.738448 1.763024 + H ( 7) 2.154393 1.090379 2.106817 2.420024 2.634164 3.037825 + H ( 8) 2.161770 1.090129 2.031416 2.597030 3.061688 2.405468 + H ( 9) 2.750706 2.040653 1.013287 3.690307 2.538301 3.269243 + H ( 10) 2.727216 2.045258 1.013145 3.753763 2.934697 2.706508 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744075 + H ( 9) 2.426943 2.890510 + H ( 10) 2.948796 2.347896 1.621906 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17784 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0802015842 3.48E-02 + 2 -134.9330511967 1.34E-02 + 3 -135.0985828655 4.01E-03 + 4 -135.1212268165 2.88E-03 + 5 -135.1508375054 2.92E-04 + 6 -135.1511495881 5.88E-05 + 7 -135.1511645955 8.41E-06 + 8 -135.1511649334 2.99E-06 + 9 -135.1511649678 9.04E-07 + 10 -135.1511649718 1.10E-07 + 11 -135.1511649719 2.64E-08 + 12 -135.1511649718 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.17 s + SCF energy in the final basis set = -135.1511649718 + Total energy in the final basis set = -135.1511649718 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.310 0.352 0.364 0.370 0.419 0.448 + 0.468 0.485 0.504 0.513 0.525 0.536 0.547 0.586 + 0.597 0.614 0.634 0.671 0.764 0.793 0.820 0.866 + 0.872 0.938 0.973 1.014 1.021 1.049 1.097 1.102 + 1.124 1.150 1.194 1.201 1.221 1.230 1.253 1.305 + 1.323 1.329 1.344 1.360 1.416 1.423 1.456 1.493 + 1.561 1.572 1.601 1.622 1.688 1.750 1.843 1.878 + 2.232 2.265 2.316 2.348 2.409 2.442 2.486 2.551 + 2.603 2.664 2.670 2.680 2.793 2.820 2.837 2.856 + 2.892 2.917 2.944 2.975 2.996 3.010 3.054 3.076 + 3.102 3.125 3.149 3.201 3.227 3.267 3.272 3.310 + 3.319 3.332 3.356 3.403 3.432 3.447 3.468 3.494 + 3.503 3.536 3.548 3.620 3.642 3.661 3.689 3.721 + 3.740 3.786 3.817 3.825 3.858 3.888 3.891 3.926 + 3.934 3.970 4.001 4.040 4.052 4.074 4.112 4.125 + 4.153 4.185 4.194 4.255 4.264 4.306 4.320 4.363 + 4.376 4.459 4.466 4.681 4.714 4.755 4.766 4.821 + 4.861 4.869 4.888 4.926 4.963 5.037 5.109 5.125 + 5.183 5.212 5.249 5.311 5.347 5.359 5.372 5.444 + 5.524 5.553 5.668 5.730 5.783 5.793 5.823 5.885 + 6.035 6.075 6.147 6.723 12.054 12.755 13.408 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.423 -0.397 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.310 0.352 0.364 0.370 0.419 0.448 + 0.468 0.485 0.504 0.513 0.525 0.536 0.547 0.586 + 0.597 0.614 0.634 0.671 0.764 0.793 0.820 0.866 + 0.872 0.938 0.973 1.014 1.021 1.049 1.097 1.102 + 1.124 1.150 1.194 1.201 1.221 1.230 1.253 1.305 + 1.323 1.329 1.344 1.360 1.416 1.423 1.456 1.493 + 1.561 1.572 1.601 1.622 1.688 1.750 1.843 1.878 + 2.232 2.265 2.316 2.348 2.409 2.442 2.486 2.551 + 2.603 2.664 2.670 2.680 2.793 2.820 2.837 2.856 + 2.892 2.917 2.944 2.975 2.996 3.010 3.054 3.076 + 3.102 3.125 3.149 3.201 3.227 3.267 3.272 3.310 + 3.319 3.332 3.356 3.403 3.432 3.447 3.468 3.494 + 3.503 3.536 3.548 3.620 3.642 3.661 3.689 3.721 + 3.740 3.786 3.817 3.825 3.858 3.888 3.891 3.926 + 3.934 3.970 4.001 4.040 4.052 4.074 4.112 4.125 + 4.153 4.185 4.194 4.255 4.264 4.306 4.320 4.363 + 4.376 4.459 4.466 4.681 4.714 4.755 4.766 4.821 + 4.861 4.869 4.888 4.926 4.963 5.037 5.109 5.125 + 5.183 5.212 5.249 5.311 5.347 5.359 5.372 5.444 + 5.524 5.553 5.668 5.730 5.783 5.793 5.823 5.885 + 6.035 6.075 6.147 6.723 12.054 12.755 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319951 0.000000 + 2 C -0.123992 0.000000 + 3 N -0.419568 0.000000 + 4 H 0.098454 0.000000 + 5 H 0.098830 0.000000 + 6 H 0.101034 0.000000 + 7 H 0.111781 0.000000 + 8 H 0.113827 0.000000 + 9 H 0.168495 0.000000 + 10 H 0.171092 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1107 Y -0.4607 Z 0.4155 + Tot 1.2723 + Quadrupole Moments (Debye-Ang) + XX -24.4413 XY 2.1039 YY -20.1253 + XZ -0.2442 YZ 0.0890 ZZ -19.1451 + Octopole Moments (Debye-Ang^2) + XXX 3.1201 XXY -3.3914 XYY -0.5920 + YYY 0.9813 XXZ -0.9352 XYZ 1.1145 + YYZ 1.4910 XZZ -2.1841 YZZ 0.1357 + ZZZ 2.5000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.7254 XXXY 28.1914 XXYY -36.2319 + XYYY 21.9436 YYYY -54.5700 XXXZ 17.8892 + XXYZ -3.1298 XYYZ 5.3967 YYYZ -5.4905 + XXZZ -36.1374 XYZZ 7.1229 YYZZ -18.3053 + XZZZ 13.3010 YZZZ -3.6889 ZZZZ -70.6642 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017360 -0.0028648 0.0019704 0.0012366 0.0002537 0.0001998 + 2 -0.0062489 -0.0058368 0.0058889 0.0030281 0.0014655 -0.0001453 + 3 0.0015613 -0.0008912 0.0002771 -0.0008335 0.0032300 -0.0035098 + 7 8 9 10 + 1 0.0038334 -0.0031120 0.0006260 -0.0004072 + 2 0.0000292 0.0018252 -0.0001417 0.0001358 + 3 -0.0039385 0.0043618 -0.0012151 0.0009579 + Max gradient component = 6.249E-03 + RMS gradient = 2.756E-03 + Gradient time: CPU 6.00 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1717723681 -0.4334111053 -0.1612877441 + 2 C -0.2145295628 0.1141617894 -0.5011000578 + 3 N -1.0709576462 0.4067192219 0.6461693579 + 4 H 1.6880568357 -0.7948342901 -1.0511665251 + 5 H 1.1117207402 -1.2226140795 0.5901527020 + 6 H 1.7968609846 0.3637320000 0.2403777700 + 7 H -0.7172838847 -0.5667941462 -1.1884603833 + 8 H -0.1241222192 1.0652582445 -1.0260986219 + 9 H -1.2295257136 -0.4395731572 1.1803948180 + 10 H -0.6079950488 1.0557530553 1.2713764248 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151164972 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 169.852 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954245 0.045008 0.062604 0.071947 0.075719 0.081243 + 0.083620 0.114532 0.150119 0.160000 0.167731 0.220172 + 0.295573 0.346805 0.347629 0.347764 0.348095 0.349558 + 0.368086 0.454361 0.454653 1.051392 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00005972 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078924 + Step Taken. Stepsize is 0.087913 + + Maximum Tolerance Cnvgd? + Gradient 0.008741 0.000300 NO + Displacement 0.063733 0.001200 NO + Energy change 0.000237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077023 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1729951543 -0.4282885984 -0.1622042298 + 2 C -0.2139428652 0.1151364241 -0.5016959654 + 3 N -1.0711536517 0.4029334461 0.6463114520 + 4 H 1.6937079951 -0.7848659957 -1.0510839960 + 5 H 1.1090774550 -1.2272417383 0.5766011326 + 6 H 1.7949921516 0.3647393969 0.2560578954 + 7 H -0.7335374485 -0.5662532725 -1.1747220496 + 8 H -0.1115326309 1.0573647896 -1.0420366339 + 9 H -1.2318495901 -0.4393422402 1.1872256063 + 10 H -0.6047597165 1.0542153212 1.2659045289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9525720916 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.527797 + N ( 3) 2.526031 1.461355 + H ( 4) 1.090136 2.179670 3.454921 + H ( 5) 1.090066 2.171425 2.723185 1.785175 + H ( 6) 1.091200 2.161553 2.892844 1.743695 1.762847 + H ( 7) 2.163121 1.089603 2.090328 2.440205 2.626646 3.050793 + H ( 8) 2.152042 1.090986 2.049310 2.579300 3.054391 2.408239 + H ( 9) 2.757601 2.048423 1.013824 3.699771 2.544325 3.267322 + H ( 10) 2.719876 2.039367 1.012713 3.746146 2.935545 2.693321 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743741 + H ( 9) 2.417275 2.909442 + H ( 10) 2.932432 2.360058 1.621773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17809 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0806239028 3.48E-02 + 2 -134.9336827191 1.34E-02 + 3 -135.0991604391 4.01E-03 + 4 -135.1217799853 2.88E-03 + 5 -135.1514041197 2.92E-04 + 6 -135.1517153463 5.89E-05 + 7 -135.1517303798 8.40E-06 + 8 -135.1517307172 2.98E-06 + 9 -135.1517307513 9.04E-07 + 10 -135.1517307554 1.09E-07 + 11 -135.1517307555 2.65E-08 + 12 -135.1517307554 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.51 s + SCF energy in the final basis set = -135.1517307554 + Total energy in the final basis set = -135.1517307554 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.309 0.353 0.364 0.369 0.419 0.449 + 0.468 0.485 0.504 0.513 0.525 0.535 0.548 0.586 + 0.597 0.617 0.634 0.672 0.762 0.792 0.818 0.866 + 0.870 0.940 0.974 1.012 1.022 1.050 1.096 1.101 + 1.124 1.155 1.194 1.201 1.222 1.228 1.252 1.305 + 1.323 1.328 1.344 1.360 1.417 1.423 1.457 1.492 + 1.564 1.571 1.602 1.623 1.688 1.750 1.847 1.878 + 2.235 2.266 2.318 2.343 2.411 2.441 2.486 2.552 + 2.604 2.666 2.673 2.678 2.793 2.818 2.838 2.854 + 2.892 2.916 2.943 2.978 2.996 3.008 3.058 3.075 + 3.104 3.127 3.146 3.205 3.227 3.261 3.271 3.311 + 3.322 3.334 3.354 3.402 3.434 3.446 3.468 3.494 + 3.503 3.536 3.549 3.623 3.643 3.661 3.688 3.727 + 3.743 3.787 3.817 3.822 3.856 3.889 3.893 3.923 + 3.939 3.969 4.001 4.039 4.053 4.074 4.113 4.125 + 4.155 4.185 4.195 4.257 4.266 4.311 4.317 4.363 + 4.378 4.461 4.470 4.687 4.711 4.754 4.766 4.819 + 4.854 4.870 4.889 4.928 4.963 5.035 5.110 5.123 + 5.183 5.220 5.254 5.310 5.341 5.358 5.374 5.448 + 5.523 5.553 5.668 5.742 5.777 5.797 5.820 5.885 + 6.037 6.074 6.144 6.724 12.075 12.765 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.984 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.423 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.119 0.147 0.165 0.176 0.216 + 0.259 0.291 0.309 0.353 0.364 0.369 0.419 0.449 + 0.468 0.485 0.504 0.513 0.525 0.535 0.548 0.586 + 0.597 0.617 0.634 0.672 0.762 0.792 0.818 0.866 + 0.870 0.940 0.974 1.012 1.022 1.050 1.096 1.101 + 1.124 1.155 1.194 1.201 1.222 1.228 1.252 1.305 + 1.323 1.328 1.344 1.360 1.417 1.423 1.457 1.492 + 1.564 1.571 1.602 1.623 1.688 1.750 1.847 1.878 + 2.235 2.266 2.318 2.343 2.411 2.441 2.486 2.552 + 2.604 2.666 2.673 2.678 2.793 2.818 2.838 2.854 + 2.892 2.916 2.943 2.978 2.996 3.008 3.058 3.075 + 3.104 3.127 3.146 3.205 3.227 3.261 3.271 3.311 + 3.322 3.334 3.354 3.402 3.434 3.446 3.468 3.494 + 3.503 3.536 3.549 3.623 3.643 3.661 3.688 3.727 + 3.743 3.787 3.817 3.822 3.856 3.889 3.893 3.923 + 3.939 3.969 4.001 4.039 4.053 4.074 4.113 4.125 + 4.155 4.185 4.195 4.257 4.266 4.311 4.317 4.363 + 4.378 4.461 4.470 4.687 4.711 4.754 4.766 4.819 + 4.854 4.870 4.889 4.928 4.963 5.035 5.110 5.123 + 5.183 5.220 5.254 5.310 5.341 5.358 5.374 5.448 + 5.523 5.553 5.668 5.742 5.777 5.797 5.820 5.885 + 6.037 6.074 6.144 6.724 12.075 12.765 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319947 0.000000 + 2 C -0.123534 0.000000 + 3 N -0.419647 0.000000 + 4 H 0.098856 0.000000 + 5 H 0.098627 0.000000 + 6 H 0.100752 0.000000 + 7 H 0.111809 0.000000 + 8 H 0.113626 0.000000 + 9 H 0.169694 0.000000 + 10 H 0.169764 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1088 Y -0.4638 Z 0.4139 + Tot 1.2711 + Quadrupole Moments (Debye-Ang) + XX -24.4032 XY 2.1347 YY -20.1418 + XZ -0.2506 YZ 0.0625 ZZ -19.1541 + Octopole Moments (Debye-Ang^2) + XXX 3.0581 XXY -3.4317 XYY -0.5782 + YYY 0.8862 XXZ -0.9089 XYZ 1.1436 + YYZ 1.4752 XZZ -2.2104 YZZ 0.1391 + ZZZ 2.5170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.8046 XXXY 27.9649 XXYY -36.2001 + XYYY 21.7244 YYYY -54.2540 XXXZ 17.9337 + XXYZ -3.0718 XYYZ 5.3928 YYYZ -5.4181 + XXZZ -36.0948 XYZZ 7.1451 YYZZ -18.3096 + XZZZ 13.2583 YZZZ -3.7720 ZZZZ -70.7254 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014951 -0.0017330 0.0005441 0.0009871 -0.0000022 0.0009197 + 2 -0.0048530 -0.0039574 0.0023636 0.0023398 0.0018983 0.0004090 + 3 0.0010912 -0.0007642 0.0002477 -0.0004287 0.0022618 -0.0025707 + 7 8 9 10 + 1 0.0015858 -0.0007938 -0.0001883 0.0001757 + 2 0.0008697 0.0012683 -0.0000929 -0.0002453 + 3 -0.0023162 0.0025060 0.0000746 -0.0001014 + Max gradient component = 4.853E-03 + RMS gradient = 1.755E-03 + Gradient time: CPU 5.98 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1729951543 -0.4282885984 -0.1622042298 + 2 C -0.2139428652 0.1151364241 -0.5016959654 + 3 N -1.0711536517 0.4029334461 0.6463114520 + 4 H 1.6937079951 -0.7848659957 -1.0510839960 + 5 H 1.1090774550 -1.2272417383 0.5766011326 + 6 H 1.7949921516 0.3647393969 0.2560578954 + 7 H -0.7335374485 -0.5662532725 -1.1747220496 + 8 H -0.1115326309 1.0573647896 -1.0420366339 + 9 H -1.2318495901 -0.4393422402 1.1872256063 + 10 H -0.6047597165 1.0542153212 1.2659045289 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151730755 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943383 0.024809 0.045064 0.071929 0.075024 0.081243 + 0.083598 0.114537 0.144932 0.159778 0.160000 0.206142 + 0.221368 0.295034 0.347021 0.347627 0.347802 0.348058 + 0.353416 0.368862 0.454410 0.457233 1.067394 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00085598 + Step Taken. Stepsize is 0.181290 + + Maximum Tolerance Cnvgd? + Gradient 0.003554 0.000300 NO + Displacement 0.131715 0.001200 NO + Energy change -0.000566 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147366 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1753767576 -0.4191596228 -0.1639661459 + 2 C -0.2108495668 0.1216109832 -0.5014015651 + 3 N -1.0692554722 0.4029390729 0.6463033313 + 4 H 1.6987790143 -0.7714528378 -1.0526718757 + 5 H 1.1020564131 -1.2457109024 0.5419419683 + 6 H 1.7900628437 0.3585349560 0.2940071351 + 7 H -0.7465076425 -0.5733425042 -1.1466190083 + 8 H -0.1052341148 1.0466757878 -1.0715390487 + 9 H -1.2149461280 -0.4385800919 1.1920635670 + 10 H -0.6154852513 1.0668826921 1.2622393826 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9913920893 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525752 + N ( 3) 2.524036 1.460559 + H ( 4) 1.089889 2.179023 3.453654 + H ( 5) 1.089435 2.163760 2.728284 1.767425 + H ( 6) 1.091965 2.166208 2.881282 1.760327 1.763074 + H ( 7) 2.164028 1.089126 2.066848 2.455097 2.592394 3.062350 + H ( 8) 2.147633 1.091767 2.072370 2.561330 3.052197 2.435242 + H ( 9) 2.748243 2.046912 1.013526 3.693161 2.538231 3.236043 + H ( 10) 2.729390 2.041494 1.012969 3.754212 2.969321 2.688102 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743940 + H ( 9) 2.388939 2.925977 + H ( 10) 2.917208 2.388993 1.621942 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17789 function pairs ( 22269 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0834757463 3.49E-02 + 2 -134.9343521058 1.34E-02 + 3 -135.0996621083 4.01E-03 + 4 -135.1222875531 2.88E-03 + 5 -135.1519433856 2.91E-04 + 6 -135.1522529179 5.90E-05 + 7 -135.1522679958 8.39E-06 + 8 -135.1522683325 2.98E-06 + 9 -135.1522683668 9.02E-07 + 10 -135.1522683708 1.09E-07 + 11 -135.1522683709 2.63E-08 + 12 -135.1522683709 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.21 s + SCF energy in the final basis set = -135.1522683709 + Total energy in the final basis set = -135.1522683709 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.354 0.365 0.368 0.420 0.449 + 0.468 0.485 0.503 0.513 0.527 0.535 0.550 0.587 + 0.597 0.621 0.635 0.673 0.761 0.789 0.817 0.863 + 0.869 0.943 0.974 1.009 1.024 1.051 1.095 1.101 + 1.124 1.164 1.190 1.202 1.218 1.226 1.251 1.306 + 1.320 1.328 1.344 1.362 1.418 1.426 1.460 1.492 + 1.569 1.570 1.604 1.622 1.689 1.751 1.856 1.877 + 2.242 2.267 2.317 2.336 2.416 2.438 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.816 2.838 2.852 + 2.891 2.916 2.942 2.983 2.995 3.004 3.068 3.076 + 3.106 3.127 3.146 3.213 3.225 3.252 3.272 3.311 + 3.322 3.334 3.356 3.402 3.437 3.444 3.472 3.494 + 3.504 3.533 3.553 3.627 3.644 3.659 3.685 3.733 + 3.753 3.791 3.814 3.819 3.852 3.892 3.897 3.921 + 3.939 3.965 3.998 4.036 4.051 4.077 4.114 4.127 + 4.159 4.189 4.197 4.259 4.266 4.315 4.322 4.359 + 4.377 4.464 4.476 4.692 4.707 4.754 4.767 4.817 + 4.841 4.872 4.888 4.930 4.967 5.033 5.107 5.127 + 5.183 5.236 5.266 5.306 5.327 5.358 5.378 5.454 + 5.524 5.555 5.668 5.751 5.775 5.805 5.813 5.886 + 6.041 6.075 6.144 6.723 12.108 12.798 13.414 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.306 0.354 0.365 0.368 0.420 0.449 + 0.468 0.485 0.503 0.513 0.527 0.535 0.550 0.587 + 0.597 0.621 0.635 0.673 0.761 0.789 0.817 0.863 + 0.869 0.943 0.974 1.009 1.024 1.051 1.095 1.101 + 1.124 1.164 1.190 1.202 1.218 1.226 1.251 1.306 + 1.320 1.328 1.344 1.362 1.418 1.426 1.460 1.492 + 1.569 1.570 1.604 1.622 1.689 1.751 1.856 1.877 + 2.242 2.267 2.317 2.336 2.416 2.438 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.816 2.838 2.852 + 2.891 2.916 2.942 2.983 2.995 3.004 3.068 3.076 + 3.106 3.127 3.146 3.213 3.225 3.252 3.272 3.311 + 3.322 3.334 3.356 3.402 3.437 3.444 3.472 3.494 + 3.504 3.533 3.553 3.627 3.644 3.659 3.685 3.733 + 3.753 3.791 3.814 3.819 3.852 3.892 3.897 3.921 + 3.939 3.965 3.998 4.036 4.051 4.077 4.114 4.127 + 4.159 4.189 4.197 4.259 4.266 4.315 4.322 4.359 + 4.377 4.464 4.476 4.692 4.707 4.754 4.767 4.817 + 4.841 4.872 4.888 4.930 4.967 5.033 5.107 5.127 + 5.183 5.236 5.266 5.306 5.327 5.358 5.378 5.454 + 5.524 5.555 5.668 5.751 5.775 5.805 5.813 5.886 + 6.041 6.075 6.144 6.723 12.108 12.798 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319008 0.000000 + 2 C -0.123595 0.000000 + 3 N -0.419351 0.000000 + 4 H 0.099220 0.000000 + 5 H 0.097238 0.000000 + 6 H 0.100962 0.000000 + 7 H 0.111874 0.000000 + 8 H 0.113446 0.000000 + 9 H 0.170494 0.000000 + 10 H 0.168720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1080 Y -0.4568 Z 0.4171 + Tot 1.2690 + Quadrupole Moments (Debye-Ang) + XX -24.4303 XY 2.0927 YY -20.0786 + XZ -0.2465 YZ 0.0774 ZZ -19.1760 + Octopole Moments (Debye-Ang^2) + XXX 2.9980 XXY -3.4652 XYY -0.6345 + YYY 0.6352 XXZ -0.8679 XYZ 1.1555 + YYZ 1.4899 XZZ -2.2481 YZZ 0.1782 + ZZZ 2.5416 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9524 XXXY 27.6744 XXYY -36.0680 + XYYY 21.4265 YYYY -53.9585 XXXZ 18.2081 + XXYZ -2.8877 XYYZ 5.3021 YYYZ -5.2761 + XXZZ -36.0835 XYZZ 7.1216 YYZZ -18.2549 + XZZZ 13.1741 YZZZ -3.8821 ZZZZ -70.7637 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006206 -0.0001381 -0.0005905 0.0000636 0.0000278 0.0008290 + 2 -0.0014174 -0.0008194 -0.0016933 -0.0001298 0.0014476 0.0009709 + 3 -0.0000599 0.0000147 -0.0003049 0.0002459 0.0005365 -0.0007149 + 7 8 9 10 + 1 -0.0006159 0.0011782 -0.0003610 0.0002277 + 2 0.0012697 0.0004111 0.0000937 -0.0001332 + 3 0.0000315 0.0001159 0.0003200 -0.0001848 + Max gradient component = 1.693E-03 + RMS gradient = 7.050E-04 + Gradient time: CPU 5.95 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1753767576 -0.4191596228 -0.1639661459 + 2 C -0.2108495668 0.1216109832 -0.5014015651 + 3 N -1.0692554722 0.4029390729 0.6463033313 + 4 H 1.6987790143 -0.7714528378 -1.0526718757 + 5 H 1.1020564131 -1.2457109024 0.5419419683 + 6 H 1.7900628437 0.3585349560 0.2940071351 + 7 H -0.7465076425 -0.5733425042 -1.1466190083 + 8 H -0.1052341148 1.0466757878 -1.0715390487 + 9 H -1.2149461280 -0.4385800919 1.1920635670 + 10 H -0.6154852513 1.0668826921 1.2622393826 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152268371 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.923927 0.016455 0.045070 0.071937 0.074899 0.081245 + 0.083578 0.114559 0.153754 0.159874 0.160000 0.160717 + 0.216942 0.224093 0.295231 0.347029 0.347627 0.347812 + 0.348117 0.359559 0.368833 0.454415 0.457219 1.099724 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000175 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00020187 + Step Taken. Stepsize is 0.096429 + + Maximum Tolerance Cnvgd? + Gradient 0.002478 0.000300 NO + Displacement 0.064369 0.001200 NO + Energy change -0.000538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090092 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1765329825 -0.4142800961 -0.1641883839 + 2 C -0.2092827343 0.1263235773 -0.5013198766 + 3 N -1.0681985824 0.4048906363 0.6466261846 + 4 H 1.6992142708 -0.7641507874 -1.0543616782 + 5 H 1.0955823465 -1.2585733504 0.5210679747 + 6 H 1.7888373978 0.3494450140 0.3174228168 + 7 H -0.7414613302 -0.5821275367 -1.1358812269 + 8 H -0.1135060943 1.0443829259 -1.0836378669 + 9 H -1.2004727586 -0.4361690497 1.1963426995 + 10 H -0.6232486447 1.0786561997 1.2582870975 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0000464463 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525252 + N ( 3) 2.523347 1.460519 + H ( 4) 1.089960 2.177421 3.452331 + H ( 5) 1.090395 2.160067 2.732183 1.758068 + H ( 6) 1.090936 2.170854 2.876474 1.769158 1.762894 + H ( 7) 2.156632 1.089856 2.063564 2.448811 2.564720 3.063059 + H ( 8) 2.153436 1.091375 2.077066 2.560782 3.056237 2.462686 + H ( 9) 2.738920 2.044728 1.013443 3.685299 2.530655 3.213357 + H ( 10) 2.737062 2.043165 1.012951 3.760069 2.993412 2.689820 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744303 + H ( 9) 2.381442 2.927771 + H ( 10) 2.916199 2.397003 1.622258 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840422434 3.49E-02 + 2 -134.9344921377 1.34E-02 + 3 -135.0997850622 4.01E-03 + 4 -135.1224117820 2.88E-03 + 5 -135.1520729625 2.91E-04 + 6 -135.1523820991 5.90E-05 + 7 -135.1523971919 8.39E-06 + 8 -135.1523975286 2.99E-06 + 9 -135.1523975631 9.01E-07 + 10 -135.1523975671 1.09E-07 + 11 -135.1523975672 2.62E-08 + 12 -135.1523975671 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.50 s + SCF energy in the final basis set = -135.1523975671 + Total energy in the final basis set = -135.1523975671 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.305 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.787 0.817 0.861 + 0.868 0.945 0.974 1.008 1.025 1.053 1.095 1.102 + 1.125 1.168 1.189 1.202 1.215 1.225 1.250 1.307 + 1.318 1.328 1.344 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.861 1.875 + 2.245 2.267 2.317 2.334 2.418 2.437 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.815 2.836 2.851 + 2.892 2.916 2.942 2.985 2.994 3.002 3.073 3.076 + 3.106 3.124 3.147 3.217 3.223 3.248 3.272 3.311 + 3.319 3.335 3.357 3.403 3.438 3.442 3.474 3.493 + 3.505 3.531 3.557 3.626 3.645 3.657 3.684 3.734 + 3.760 3.788 3.811 3.822 3.850 3.894 3.896 3.924 + 3.935 3.962 3.997 4.034 4.049 4.079 4.115 4.129 + 4.159 4.192 4.197 4.259 4.266 4.314 4.324 4.357 + 4.375 4.465 4.478 4.693 4.705 4.752 4.768 4.817 + 4.835 4.874 4.887 4.931 4.968 5.031 5.107 5.129 + 5.185 5.241 5.269 5.306 5.323 5.358 5.381 5.454 + 5.525 5.556 5.668 5.751 5.777 5.804 5.815 5.886 + 6.041 6.075 6.145 6.722 12.116 12.813 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.305 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.587 + 0.597 0.622 0.635 0.674 0.761 0.787 0.817 0.861 + 0.868 0.945 0.974 1.008 1.025 1.053 1.095 1.102 + 1.125 1.168 1.189 1.202 1.215 1.225 1.250 1.307 + 1.318 1.328 1.344 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.861 1.875 + 2.245 2.267 2.317 2.334 2.418 2.437 2.487 2.553 + 2.606 2.664 2.675 2.679 2.793 2.815 2.836 2.851 + 2.892 2.916 2.942 2.985 2.994 3.002 3.073 3.076 + 3.106 3.124 3.147 3.217 3.223 3.248 3.272 3.311 + 3.319 3.335 3.357 3.403 3.438 3.442 3.474 3.493 + 3.505 3.531 3.557 3.626 3.645 3.657 3.684 3.734 + 3.760 3.788 3.811 3.822 3.850 3.894 3.896 3.924 + 3.935 3.962 3.997 4.034 4.049 4.079 4.115 4.129 + 4.159 4.192 4.197 4.259 4.266 4.314 4.324 4.357 + 4.375 4.465 4.478 4.693 4.705 4.752 4.768 4.817 + 4.835 4.874 4.887 4.931 4.968 5.031 5.107 5.129 + 5.185 5.241 5.269 5.306 5.323 5.358 5.381 5.454 + 5.525 5.556 5.668 5.751 5.777 5.804 5.815 5.886 + 6.041 6.075 6.145 6.722 12.116 12.813 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318365 0.000000 + 2 C -0.123906 0.000000 + 3 N -0.419006 0.000000 + 4 H 0.099107 0.000000 + 5 H 0.096259 0.000000 + 6 H 0.101528 0.000000 + 7 H 0.111604 0.000000 + 8 H 0.113686 0.000000 + 9 H 0.170345 0.000000 + 10 H 0.168749 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1128 Y -0.4469 Z 0.4184 + Tot 1.2701 + Quadrupole Moments (Debye-Ang) + XX -24.4837 XY 2.0385 YY -20.0194 + XZ -0.2324 YZ 0.0991 ZZ -19.1842 + Octopole Moments (Debye-Ang^2) + XXX 3.0331 XXY -3.4603 XYY -0.6920 + YYY 0.5050 XXZ -0.8416 XYZ 1.1632 + YYZ 1.4942 XZZ -2.2548 YZZ 0.1847 + ZZZ 2.5322 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.0066 XXXY 27.5973 XXYY -36.0172 + XYYY 21.3275 YYYY -53.8908 XXXZ 18.3870 + XXYZ -2.7986 XYYZ 5.2516 YYYZ -5.2130 + XXZZ -36.1021 XYZZ 7.1147 YYZZ -18.2314 + XZZZ 13.1256 YZZZ -3.9499 ZZZZ -70.8035 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002953 0.0004968 -0.0005668 -0.0005870 0.0000792 0.0003006 + 2 0.0009501 0.0011560 -0.0021610 -0.0015307 0.0005546 0.0005171 + 3 -0.0003266 0.0001406 -0.0001870 0.0004135 0.0000044 -0.0000017 + 7 8 9 10 + 1 -0.0006513 0.0009029 -0.0003060 0.0000363 + 2 0.0005645 0.0000930 -0.0000243 -0.0001193 + 3 0.0003585 -0.0004369 0.0001678 -0.0001326 + Max gradient component = 2.161E-03 + RMS gradient = 6.658E-04 + Gradient time: CPU 6.04 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1765329825 -0.4142800961 -0.1641883839 + 2 C -0.2092827343 0.1263235773 -0.5013198766 + 3 N -1.0681985824 0.4048906363 0.6466261846 + 4 H 1.6992142708 -0.7641507874 -1.0543616782 + 5 H 1.0955823465 -1.2585733504 0.5210679747 + 6 H 1.7888373978 0.3494450140 0.3174228168 + 7 H -0.7414613302 -0.5821275367 -1.1358812269 + 8 H -0.1135060943 1.0443829259 -1.0836378669 + 9 H -1.2004727586 -0.4361690497 1.1963426995 + 10 H -0.6232486447 1.0786561997 1.2582870975 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152397567 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014821 0.045179 0.071960 0.074637 0.081247 0.083544 + 0.114520 0.144499 0.159794 0.159994 0.160000 0.160135 + 0.196764 0.220982 0.295209 0.346957 0.347636 0.347832 + 0.348046 0.350142 0.368701 0.454400 0.456872 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004733 + Step Taken. Stepsize is 0.036214 + + Maximum Tolerance Cnvgd? + Gradient 0.001520 0.000300 NO + Displacement 0.018724 0.001200 NO + Energy change -0.000129 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044322 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1771912374 -0.4126678670 -0.1642090784 + 2 C -0.2087004604 0.1282130349 -0.5009271795 + 3 N -1.0684469154 0.4062618388 0.6466682917 + 4 H 1.6988019542 -0.7615531724 -1.0555946522 + 5 H 1.0917245489 -1.2643401467 0.5125436163 + 6 H 1.7898545315 0.3435273608 0.3267739113 + 7 H -0.7343397306 -0.5872323136 -1.1338939865 + 8 H -0.1216625781 1.0450252881 -1.0852909704 + 9 H -1.1929409557 -0.4341859291 1.1988596865 + 10 H -0.6274847786 1.0853494390 1.2554281016 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9967326629 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525328 + N ( 3) 2.524096 1.460634 + H ( 4) 1.090122 2.176673 3.452413 + H ( 5) 1.091167 2.158109 2.734089 1.755106 + H ( 6) 1.090070 2.173861 2.876831 1.772128 1.762706 + H ( 7) 2.150514 1.090324 2.066170 2.440635 2.550244 3.061278 + H ( 8) 2.158769 1.090688 2.074633 2.564897 3.059175 2.477887 + H ( 9) 2.734218 2.043110 1.013295 3.681292 2.525843 3.203504 + H ( 10) 2.741584 2.043593 1.013013 3.763441 3.004763 2.693739 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744133 + H ( 9) 2.382326 2.924559 + H ( 10) 2.918528 2.395088 1.622322 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840755433 3.49E-02 + 2 -134.9345064295 1.34E-02 + 3 -135.0998286649 4.01E-03 + 4 -135.1224532524 2.88E-03 + 5 -135.1520992703 2.91E-04 + 6 -135.1524089254 5.90E-05 + 7 -135.1524240042 8.40E-06 + 8 -135.1524243409 3.00E-06 + 9 -135.1524243756 9.01E-07 + 10 -135.1524243796 1.08E-07 + 11 -135.1524243797 2.62E-08 + 12 -135.1524243796 5.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.77 s + SCF energy in the final basis set = -135.1524243796 + Total energy in the final basis set = -135.1524243796 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.553 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.994 3.001 3.074 3.077 + 3.106 3.123 3.147 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.357 3.403 3.439 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.926 + 3.931 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.159 4.192 4.199 4.259 4.267 4.313 4.325 4.356 + 4.375 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.031 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.556 5.669 5.751 5.778 5.803 5.816 5.887 + 6.041 6.074 6.146 6.721 12.118 12.817 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.868 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.420 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.553 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.994 3.001 3.074 3.077 + 3.106 3.123 3.147 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.357 3.403 3.439 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.926 + 3.931 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.159 4.192 4.199 4.259 4.267 4.313 4.325 4.356 + 4.375 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.031 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.556 5.669 5.751 5.778 5.803 5.816 5.887 + 6.041 6.074 6.146 6.721 12.118 12.817 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318126 0.000000 + 2 C -0.124192 0.000000 + 3 N -0.418697 0.000000 + 4 H 0.099031 0.000000 + 5 H 0.095818 0.000000 + 6 H 0.101906 0.000000 + 7 H 0.111411 0.000000 + 8 H 0.113903 0.000000 + 9 H 0.169969 0.000000 + 10 H 0.168977 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1179 Y -0.4399 Z 0.4192 + Tot 1.2724 + Quadrupole Moments (Debye-Ang) + XX -24.5189 XY 2.0038 YY -19.9867 + XZ -0.2242 YZ 0.1138 ZZ -19.1875 + Octopole Moments (Debye-Ang^2) + XXX 3.0926 XXY -3.4422 XYY -0.7269 + YYY 0.4725 XXZ -0.8343 XYZ 1.1657 + YYZ 1.4956 XZZ -2.2512 YZZ 0.1802 + ZZZ 2.5193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.0935 XXXY 27.6124 XXYY -36.0210 + XYYY 21.3240 YYYY -53.8982 XXXZ 18.4723 + XXYZ -2.7671 XYYZ 5.2347 YYYZ -5.1986 + XXZZ -36.1218 XYZZ 7.1146 YYZZ -18.2219 + XZZZ 13.1196 YZZZ -3.9830 ZZZZ -70.7993 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008193 0.0006384 -0.0005371 -0.0008009 0.0000250 -0.0000132 + 2 0.0019347 0.0018127 -0.0016886 -0.0020421 0.0000458 0.0000705 + 3 -0.0003702 0.0001849 -0.0000486 0.0003707 -0.0000488 0.0001212 + 7 8 9 10 + 1 -0.0001232 0.0002084 -0.0001794 -0.0000373 + 2 0.0000222 -0.0000378 -0.0000424 -0.0000749 + 3 0.0001388 -0.0002080 -0.0000979 -0.0000422 + Max gradient component = 2.042E-03 + RMS gradient = 7.432E-04 + Gradient time: CPU 5.98 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1771912374 -0.4126678670 -0.1642090784 + 2 C -0.2087004604 0.1282130349 -0.5009271795 + 3 N -1.0684469154 0.4062618388 0.6466682917 + 4 H 1.6988019542 -0.7615531724 -1.0555946522 + 5 H 1.0917245489 -1.2643401467 0.5125436163 + 6 H 1.7898545315 0.3435273608 0.3267739113 + 7 H -0.7343397306 -0.5872323136 -1.1338939865 + 8 H -0.1216625781 1.0450252881 -1.0852909704 + 9 H -1.1929409557 -0.4341859291 1.1988596865 + 10 H -0.6274847786 1.0853494390 1.2554281016 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152424380 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016232 0.044697 0.071589 0.074309 0.081207 0.083509 + 0.114557 0.123538 0.159181 0.160000 0.160030 0.160095 + 0.189373 0.220607 0.295192 0.345443 0.347217 0.347659 + 0.347898 0.348990 0.368704 0.454456 0.456368 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000285 + Step Taken. Stepsize is 0.005948 + + Maximum Tolerance Cnvgd? + Gradient 0.000357 0.000300 NO + Displacement 0.003517 0.001200 NO + Energy change -0.000027 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1771686849 -0.4128050914 -0.1641284760 + 2 C -0.2087031312 0.1282028287 -0.5009083738 + 3 N -1.0687101675 0.4062221221 0.6465636063 + 4 H 1.6984878963 -0.7614935025 -1.0557729685 + 5 H 1.0909315824 -1.2648423435 0.5123128428 + 6 H 1.7903397373 0.3425625895 0.3272132202 + 7 H -0.7324977999 -0.5877075408 -1.1349849199 + 8 H -0.1234020921 1.0456800658 -1.0841785762 + 9 H -1.1913691538 -0.4338473610 1.1997192673 + 10 H -0.6282487032 1.0864257658 1.2545221184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9955976568 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525369 + N ( 3) 2.524282 1.460684 + H ( 4) 1.090132 2.176422 3.452375 + H ( 5) 1.091319 2.157833 2.733959 1.755385 + H ( 6) 1.089943 2.174375 2.877534 1.772012 1.762721 + H ( 7) 2.149414 1.090386 2.067571 2.438476 2.548921 3.060741 + H ( 8) 2.159897 1.090525 2.073158 2.566314 3.059723 2.479679 + H ( 9) 2.733221 2.042956 1.013283 3.680472 2.524278 3.202291 + H ( 10) 2.742224 2.043464 1.013063 3.763771 3.005814 2.694959 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743999 + H ( 9) 2.384340 2.923311 + H ( 10) 2.919475 2.392917 1.622140 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840303851 3.49E-02 + 2 -134.9345007369 1.34E-02 + 3 -135.0998336227 4.01E-03 + 4 -135.1224580831 2.88E-03 + 5 -135.1521007881 2.92E-04 + 6 -135.1524107152 5.90E-05 + 7 -135.1524257903 8.40E-06 + 8 -135.1524261270 3.00E-06 + 9 -135.1524261617 9.01E-07 + 10 -135.1524261657 1.08E-07 + 11 -135.1524261658 2.62E-08 + 12 -135.1524261657 5.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.53 s + SCF energy in the final basis set = -135.1524261657 + Total energy in the final basis set = -135.1524261657 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.993 3.001 3.074 3.077 + 3.106 3.123 3.148 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.158 4.191 4.199 4.259 4.267 4.313 4.325 4.356 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.074 6.146 6.722 12.117 12.816 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.178 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.307 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.571 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.942 2.986 2.993 3.001 3.074 3.077 + 3.106 3.123 3.148 3.218 3.222 3.248 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.494 + 3.506 3.530 3.558 3.625 3.645 3.656 3.684 3.734 + 3.763 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.130 + 4.158 4.191 4.199 4.259 4.267 4.313 4.325 4.356 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.307 5.323 5.358 5.381 5.454 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.074 6.146 6.722 12.117 12.816 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318098 0.000000 + 2 C -0.124251 0.000000 + 3 N -0.418584 0.000000 + 4 H 0.099017 0.000000 + 5 H 0.095773 0.000000 + 6 H 0.101962 0.000000 + 7 H 0.111387 0.000000 + 8 H 0.113950 0.000000 + 9 H 0.169815 0.000000 + 10 H 0.169029 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1200 Y -0.4376 Z 0.4192 + Tot 1.2735 + Quadrupole Moments (Debye-Ang) + XX -24.5274 XY 1.9965 YY -19.9812 + XZ -0.2225 YZ 0.1157 ZZ -19.1869 + Octopole Moments (Debye-Ang^2) + XXX 3.1192 XXY -3.4296 XYY -0.7335 + YYY 0.4863 XXZ -0.8372 XYZ 1.1638 + YYZ 1.4973 XZZ -2.2489 YZZ 0.1778 + ZZZ 2.5174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1150 XXXY 27.6197 XXYY -36.0242 + XYYY 21.3287 YYYY -53.9026 XXXZ 18.4816 + XXYZ -2.7636 XYYZ 5.2330 YYYZ -5.1973 + XXZZ -36.1255 XYZZ 7.1148 YYZZ -18.2214 + XZZZ 13.1179 YZZZ -3.9848 ZZZZ -70.7938 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008666 0.0006194 -0.0005225 -0.0008130 -0.0000104 -0.0000279 + 2 0.0019537 0.0017501 -0.0014790 -0.0020154 -0.0000193 -0.0000047 + 3 -0.0003619 0.0001667 -0.0000679 0.0003430 0.0000209 0.0000832 + 7 8 9 10 + 1 0.0000597 0.0000007 -0.0001419 -0.0000307 + 2 -0.0000559 -0.0000315 -0.0000324 -0.0000656 + 3 0.0000103 -0.0000660 -0.0001313 0.0000030 + Max gradient component = 2.015E-03 + RMS gradient = 7.198E-04 + Gradient time: CPU 6.01 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1771686849 -0.4128050914 -0.1641284760 + 2 C -0.2087031312 0.1282028287 -0.5009083738 + 3 N -1.0687101675 0.4062221221 0.6465636063 + 4 H 1.6984878963 -0.7614935025 -1.0557729685 + 5 H 1.0909315824 -1.2648423435 0.5123128428 + 6 H 1.7903397373 0.3425625895 0.3272132202 + 7 H -0.7324977999 -0.5877075408 -1.1349849199 + 8 H -0.1234020921 1.0456800658 -1.0841785762 + 9 H -1.1913691538 -0.4338473610 1.1997192673 + 10 H -0.6282487032 1.0864257658 1.2545221184 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152426166 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016142 0.027453 0.070821 0.074664 0.081301 0.083519 + 0.114509 0.141378 0.159463 0.159980 0.160019 0.160106 + 0.199924 0.220888 0.295361 0.347114 0.347627 0.347887 + 0.348200 0.350707 0.368945 0.454296 0.456747 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005616 + + Maximum Tolerance Cnvgd? + Gradient 0.000107 0.000300 YES + Displacement 0.003642 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005235 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9954125335 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525366 + N ( 3) 2.524344 1.460723 + H ( 4) 1.090129 2.176316 3.452361 + H ( 5) 1.091344 2.157716 2.733814 1.755580 + H ( 6) 1.089913 2.174511 2.877855 1.771859 1.762740 + H ( 7) 2.149150 1.090397 2.068100 2.437817 2.548777 3.060594 + H ( 8) 2.160198 1.090485 2.072583 2.566797 3.059819 2.479960 + H ( 9) 2.732253 2.042933 1.013293 3.679787 2.522917 3.201056 + H ( 10) 2.742757 2.043308 1.013096 3.764069 3.006669 2.695756 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743971 + H ( 9) 2.385787 2.922868 + H ( 10) 2.919740 2.391400 1.621964 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840175544 3.49E-02 + 2 -134.9344944747 1.34E-02 + 3 -135.0998338988 4.01E-03 + 4 -135.1224594811 2.88E-03 + 5 -135.1521012964 2.92E-04 + 6 -135.1524114229 5.90E-05 + 7 -135.1524264975 8.40E-06 + 8 -135.1524268343 3.00E-06 + 9 -135.1524268690 9.01E-07 + 10 -135.1524268731 1.08E-07 + 11 -135.1524268732 2.62E-08 + 12 -135.1524268731 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.45 s + SCF energy in the final basis set = -135.1524268731 + Total energy in the final basis set = -135.1524268731 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318080 0.000000 + 2 C -0.124280 0.000000 + 3 N -0.418491 0.000000 + 4 H 0.099015 0.000000 + 5 H 0.095759 0.000000 + 6 H 0.101975 0.000000 + 7 H 0.111386 0.000000 + 8 H 0.113964 0.000000 + 9 H 0.169720 0.000000 + 10 H 0.169034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1219 Y -0.4353 Z 0.4192 + Tot 1.2743 + Quadrupole Moments (Debye-Ang) + XX -24.5340 XY 1.9908 YY -19.9769 + XZ -0.2216 YZ 0.1161 ZZ -19.1866 + Octopole Moments (Debye-Ang^2) + XXX 3.1434 XXY -3.4172 XYY -0.7380 + YYY 0.5033 XXZ -0.8417 XYZ 1.1605 + YYZ 1.5002 XZZ -2.2467 YZZ 0.1772 + ZZZ 2.5173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1373 XXXY 27.6151 XXYY -36.0215 + XYYY 21.3255 YYYY -53.8978 XXXZ 18.4904 + XXYZ -2.7576 XYYZ 5.2295 YYYZ -5.1920 + XXZZ -36.1271 XYZZ 7.1145 YYZZ -18.2211 + XZZZ 13.1160 YZZZ -3.9860 ZZZZ -70.7906 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008687 0.0006200 -0.0005379 -0.0008106 -0.0000297 -0.0000224 + 2 0.0019271 0.0016911 -0.0014092 -0.0019854 -0.0000233 -0.0000235 + 3 -0.0003495 0.0001654 -0.0001020 0.0003324 0.0000438 0.0000609 + 7 8 9 10 + 1 0.0001154 -0.0000607 -0.0001227 -0.0000201 + 2 -0.0000670 -0.0000177 -0.0000272 -0.0000649 + 3 -0.0000353 -0.0000123 -0.0001244 0.0000209 + Max gradient component = 1.985E-03 + RMS gradient = 7.053E-04 + Gradient time: CPU 5.94 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152426873 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006442 0.016855 0.071941 0.074904 0.081318 0.083573 + 0.114569 0.156899 0.159915 0.160004 0.160091 0.173671 + 0.216931 0.235478 0.295271 0.347103 0.347660 0.347879 + 0.348611 0.357613 0.369520 0.454346 0.457997 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000226 + Step Taken. Stepsize is 0.018340 + + Maximum Tolerance Cnvgd? + Gradient 0.000118 0.000300 YES + Displacement 0.011595 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525366 + N ( 3) 2.524344 1.460723 + H ( 4) 1.090129 2.176316 3.452361 + H ( 5) 1.091344 2.157716 2.733814 1.755580 + H ( 6) 1.089913 2.174511 2.877855 1.771859 1.762740 + H ( 7) 2.149150 1.090397 2.068100 2.437817 2.548777 3.060594 + H ( 8) 2.160198 1.090485 2.072583 2.566797 3.059819 2.479960 + H ( 9) 2.732253 2.042933 1.013293 3.679787 2.522917 3.201056 + H ( 10) 2.742757 2.043308 1.013096 3.764069 3.006669 2.695756 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743971 + H ( 9) 2.385787 2.922868 + H ( 10) 2.919740 2.391400 1.621964 + + Final energy is -135.152426873099 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090397 +H 1 1.090485 2 106.195861 +N 1 1.460723 2 107.433074 3 -115.116844 0 +H 4 1.013096 1 110.056708 2 178.602054 0 +H 4 1.013293 1 110.012909 2 -64.542919 0 +C 1 1.525366 2 109.367145 3 118.936356 0 +H 7 1.089913 1 111.411443 2 -170.482591 0 +H 7 1.090129 1 111.543675 2 -48.767380 0 +H 7 1.091344 1 109.986134 2 70.010291 0 +$end + +PES scan, value: 170.0000 energy: -135.1524268731 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525366 + N ( 3) 2.524344 1.460723 + H ( 4) 1.090129 2.176316 3.452361 + H ( 5) 1.091344 2.157716 2.733814 1.755580 + H ( 6) 1.089913 2.174511 2.877855 1.771859 1.762740 + H ( 7) 2.149150 1.090397 2.068100 2.437817 2.548777 3.060594 + H ( 8) 2.160198 1.090485 2.072583 2.566797 3.059819 2.479960 + H ( 9) 2.732253 2.042933 1.013293 3.679787 2.522917 3.201056 + H ( 10) 2.742757 2.043308 1.013096 3.764069 3.006669 2.695756 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743971 + H ( 9) 2.385787 2.922868 + H ( 10) 2.919740 2.391400 1.621964 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000062 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840175606 3.49E-02 + 2 -134.9344944809 1.34E-02 + 3 -135.0998339050 4.01E-03 + 4 -135.1224594873 2.88E-03 + 5 -135.1521013026 2.92E-04 + 6 -135.1524114290 5.90E-05 + 7 -135.1524265037 8.40E-06 + 8 -135.1524268405 3.00E-06 + 9 -135.1524268752 9.01E-07 + 10 -135.1524268792 1.08E-07 + 11 -135.1524268793 2.62E-08 + 12 -135.1524268793 5.33E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.92 s wall 24.49 s + SCF energy in the final basis set = -135.1524268793 + Total energy in the final basis set = -135.1524268793 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.148 0.163 0.179 0.215 + 0.260 0.291 0.304 0.353 0.365 0.369 0.421 0.448 + 0.469 0.484 0.503 0.513 0.527 0.535 0.551 0.586 + 0.597 0.622 0.636 0.674 0.761 0.786 0.817 0.861 + 0.867 0.945 0.973 1.007 1.025 1.054 1.094 1.102 + 1.125 1.168 1.189 1.202 1.214 1.225 1.250 1.308 + 1.318 1.329 1.343 1.363 1.421 1.426 1.460 1.492 + 1.568 1.570 1.605 1.622 1.690 1.751 1.863 1.874 + 2.246 2.267 2.318 2.333 2.418 2.437 2.487 2.552 + 2.606 2.665 2.675 2.678 2.793 2.814 2.835 2.851 + 2.892 2.917 2.943 2.986 2.993 3.001 3.073 3.077 + 3.106 3.123 3.148 3.218 3.222 3.249 3.272 3.312 + 3.318 3.336 3.356 3.403 3.438 3.441 3.474 3.493 + 3.506 3.530 3.558 3.625 3.645 3.656 3.683 3.734 + 3.762 3.786 3.809 3.826 3.849 3.893 3.897 3.927 + 3.930 3.962 3.996 4.034 4.049 4.079 4.115 4.129 + 4.158 4.191 4.199 4.258 4.268 4.313 4.325 4.357 + 4.374 4.466 4.479 4.694 4.706 4.751 4.768 4.817 + 4.834 4.875 4.886 4.932 4.968 5.032 5.106 5.129 + 5.185 5.242 5.269 5.306 5.323 5.358 5.381 5.453 + 5.525 5.557 5.668 5.751 5.778 5.803 5.815 5.887 + 6.042 6.073 6.146 6.722 12.117 12.815 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318080 0.000000 + 2 C -0.124280 0.000000 + 3 N -0.418491 0.000000 + 4 H 0.099015 0.000000 + 5 H 0.095759 0.000000 + 6 H 0.101975 0.000000 + 7 H 0.111386 0.000000 + 8 H 0.113964 0.000000 + 9 H 0.169720 0.000000 + 10 H 0.169034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1219 Y -0.4353 Z 0.4192 + Tot 1.2743 + Quadrupole Moments (Debye-Ang) + XX -24.5340 XY 1.9908 YY -19.9769 + XZ -0.2216 YZ 0.1161 ZZ -19.1866 + Octopole Moments (Debye-Ang^2) + XXX 3.1434 XXY -3.4172 XYY -0.7380 + YYY 0.5033 XXZ -0.8417 XYZ 1.1605 + YYZ 1.5002 XZZ -2.2467 YZZ 0.1772 + ZZZ 2.5173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1373 XXXY 27.6151 XXYY -36.0215 + XYYY 21.3255 YYYY -53.8978 XXXZ 18.4904 + XXYZ -2.7576 XYYZ 5.2295 YYYZ -5.1920 + XXZZ -36.1271 XYZZ 7.1145 YYZZ -18.2211 + XZZZ 13.1160 YZZZ -3.9860 ZZZZ -70.7906 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008687 0.0006200 -0.0005379 -0.0008106 -0.0000297 -0.0000224 + 2 0.0019271 0.0016911 -0.0014092 -0.0019854 -0.0000233 -0.0000235 + 3 -0.0003495 0.0001654 -0.0001020 0.0003324 0.0000438 0.0000609 + 7 8 9 10 + 1 0.0001154 -0.0000607 -0.0001227 -0.0000201 + 2 -0.0000670 -0.0000177 -0.0000272 -0.0000649 + 3 -0.0000353 -0.0000123 -0.0001244 0.0000209 + Max gradient component = 1.985E-03 + RMS gradient = 7.053E-04 + Gradient time: CPU 6.00 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1770652907 -0.4130199011 -0.1640740862 + 2 C -0.2087348051 0.1281141168 -0.5009332028 + 3 N -1.0689731906 0.4059096153 0.6464687204 + 4 H 1.6983853613 -0.7614695478 -1.0558085602 + 5 H 1.0905026414 -1.2651365147 0.5122664300 + 6 H 1.7904234939 0.3420888598 0.3273664526 + 7 H -0.7319076669 -0.5875947605 -1.1357697977 + 8 H -0.1238179337 1.0460876570 -1.0834025505 + 9 H -1.1898879735 -0.4337875375 1.2005897226 + 10 H -0.6290583643 1.0872055454 1.2536546123 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152426879 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 170.000 180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.054012 0.071845 0.075586 0.081275 + 0.083377 0.114426 0.135987 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220103 0.298555 0.346578 0.347567 + 0.347668 0.347977 0.348226 0.368740 0.454256 0.454580 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01496803 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01505140 + Step Taken. Stepsize is 0.171969 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.299817 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1645251860 -0.4446715808 -0.1618655633 + 2 C -0.2226352054 0.0911345082 -0.5015744553 + 3 N -1.0608551644 0.4278763082 0.6463621368 + 4 H 1.7329689888 -0.6770172107 -1.0625651380 + 5 H 1.1145818171 -1.3125861301 0.4978156650 + 6 H 1.7388237377 0.3294923341 0.3468934132 + 7 H -0.7339593540 -0.6080298577 -1.1638799947 + 8 H -0.1331875075 1.0262094518 -1.0555290627 + 9 H -1.2050036688 -0.3926562056 1.2231929856 + 10 H -0.5912619762 1.1086459155 1.2315077538 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0053299544 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525354 + N ( 3) 2.523270 1.460742 + H ( 4) 1.090125 2.174662 3.456396 + H ( 5) 1.091306 2.181138 2.789947 1.794753 + H ( 6) 1.089947 2.150357 2.817368 1.731955 1.763201 + H ( 7) 2.152896 1.090382 2.111146 2.469972 2.583551 3.045659 + H ( 8) 2.155501 1.090519 2.028547 2.526573 3.072421 2.440621 + H ( 9) 2.745134 2.043018 1.013305 3.733261 2.598638 3.155237 + H ( 10) 2.727100 2.043230 1.013094 3.722017 3.051323 2.611307 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744536 + H ( 9) 2.442619 2.890423 + H ( 10) 2.950461 2.333916 1.621930 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0848990857 3.49E-02 + 2 -134.9334093612 1.34E-02 + 3 -135.0988486678 4.02E-03 + 4 -135.1215896287 2.88E-03 + 5 -135.1512977703 2.93E-04 + 6 -135.1516105280 5.91E-05 + 7 -135.1516256418 8.42E-06 + 8 -135.1516259802 3.01E-06 + 9 -135.1516260152 9.04E-07 + 10 -135.1516260192 1.10E-07 + 11 -135.1516260193 2.74E-08 + 12 -135.1516260192 6.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.40 s + SCF energy in the final basis set = -135.1516260192 + Total energy in the final basis set = -135.1516260192 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.259 0.290 0.306 0.358 0.361 0.369 0.422 0.447 + 0.469 0.484 0.503 0.513 0.526 0.536 0.550 0.586 + 0.597 0.621 0.639 0.676 0.760 0.796 0.811 0.853 + 0.867 0.949 0.969 1.009 1.025 1.056 1.096 1.103 + 1.125 1.163 1.194 1.199 1.211 1.218 1.251 1.311 + 1.320 1.336 1.345 1.361 1.419 1.428 1.460 1.493 + 1.562 1.575 1.606 1.620 1.689 1.752 1.857 1.882 + 2.243 2.285 2.300 2.338 2.418 2.443 2.484 2.552 + 2.606 2.662 2.676 2.682 2.792 2.816 2.832 2.848 + 2.896 2.915 2.942 2.983 2.994 3.002 3.072 3.086 + 3.106 3.120 3.148 3.213 3.223 3.251 3.275 3.308 + 3.311 3.333 3.363 3.401 3.434 3.450 3.472 3.494 + 3.500 3.536 3.557 3.625 3.649 3.654 3.689 3.731 + 3.754 3.788 3.819 3.830 3.851 3.891 3.895 3.925 + 3.929 3.962 3.996 4.030 4.043 4.079 4.120 4.134 + 4.148 4.192 4.201 4.254 4.273 4.311 4.322 4.351 + 4.379 4.464 4.477 4.688 4.708 4.756 4.772 4.820 + 4.839 4.876 4.883 4.929 4.975 5.031 5.105 5.137 + 5.189 5.236 5.255 5.315 5.338 5.360 5.384 5.459 + 5.528 5.559 5.665 5.733 5.790 5.794 5.825 5.889 + 6.034 6.074 6.155 6.719 12.135 12.814 13.411 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.479 -0.472 -0.422 -0.398 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.259 0.290 0.306 0.358 0.361 0.369 0.422 0.447 + 0.469 0.484 0.503 0.513 0.526 0.536 0.550 0.586 + 0.597 0.621 0.639 0.676 0.760 0.796 0.811 0.853 + 0.867 0.949 0.969 1.009 1.025 1.056 1.096 1.103 + 1.125 1.163 1.194 1.199 1.211 1.218 1.251 1.311 + 1.320 1.336 1.345 1.361 1.419 1.428 1.460 1.493 + 1.562 1.575 1.606 1.620 1.689 1.752 1.857 1.882 + 2.243 2.285 2.300 2.338 2.418 2.443 2.484 2.552 + 2.606 2.662 2.676 2.682 2.792 2.816 2.832 2.848 + 2.896 2.915 2.942 2.983 2.994 3.002 3.072 3.086 + 3.106 3.120 3.148 3.213 3.223 3.251 3.275 3.308 + 3.311 3.333 3.363 3.401 3.434 3.450 3.472 3.494 + 3.500 3.536 3.557 3.625 3.649 3.654 3.689 3.731 + 3.754 3.788 3.819 3.830 3.851 3.891 3.895 3.925 + 3.929 3.962 3.996 4.030 4.043 4.079 4.120 4.134 + 4.148 4.192 4.201 4.254 4.273 4.311 4.322 4.351 + 4.379 4.464 4.477 4.688 4.708 4.756 4.772 4.820 + 4.839 4.876 4.883 4.929 4.975 5.031 5.105 5.137 + 5.189 5.236 5.255 5.315 5.338 5.360 5.384 5.459 + 5.528 5.559 5.665 5.733 5.790 5.794 5.825 5.889 + 6.034 6.074 6.155 6.719 12.135 12.814 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316736 0.000000 + 2 C -0.125917 0.000000 + 3 N -0.417809 0.000000 + 4 H 0.098785 0.000000 + 5 H 0.099813 0.000000 + 6 H 0.097231 0.000000 + 7 H 0.112734 0.000000 + 8 H 0.113605 0.000000 + 9 H 0.167082 0.000000 + 10 H 0.171212 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1243 Y -0.4250 Z 0.4171 + Tot 1.2723 + Quadrupole Moments (Debye-Ang) + XX -24.4485 XY 2.0832 YY -20.0870 + XZ -0.2465 YZ 0.0780 ZZ -19.1669 + Octopole Moments (Debye-Ang^2) + XXX 3.2525 XXY -3.2898 XYY -0.5826 + YYY 1.1731 XXZ -0.9791 XYZ 1.0349 + YYZ 1.6446 XZZ -2.1421 YZZ 0.3244 + ZZZ 2.4587 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.0596 XXXY 28.5198 XXYY -36.4880 + XYYY 22.2537 YYYY -55.0206 XXXZ 17.4960 + XXYZ -3.3592 XYYZ 5.6080 YYYZ -6.0292 + XXZZ -35.6201 XYZZ 7.5767 YYZZ -18.6557 + XZZZ 12.8010 YZZZ -4.6110 ZZZZ -70.7916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020943 -0.0031627 0.0026907 0.0014721 -0.0000374 0.0001550 + 2 -0.0077713 -0.0069900 0.0069689 0.0050776 0.0008061 0.0001187 + 3 0.0003636 -0.0005280 -0.0000095 0.0002056 0.0033694 -0.0035206 + 7 8 9 10 + 1 0.0038653 -0.0030283 0.0005182 -0.0003786 + 2 -0.0001057 0.0019970 -0.0002507 0.0001493 + 3 -0.0039963 0.0043871 -0.0012178 0.0009465 + Max gradient component = 7.771E-03 + RMS gradient = 3.154E-03 + Gradient time: CPU 5.95 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1645251860 -0.4446715808 -0.1618655633 + 2 C -0.2226352054 0.0911345082 -0.5015744553 + 3 N -1.0608551644 0.4278763082 0.6463621368 + 4 H 1.7329689888 -0.6770172107 -1.0625651380 + 5 H 1.1145818171 -1.3125861301 0.4978156650 + 6 H 1.7388237377 0.3294923341 0.3468934132 + 7 H -0.7339593540 -0.6080298577 -1.1638799947 + 8 H -0.1331875075 1.0262094518 -1.0555290627 + 9 H -1.2050036688 -0.3926562056 1.2231929856 + 10 H -0.5912619762 1.1086459155 1.2315077538 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151626019 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 179.852 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951745 0.044996 0.062028 0.071854 0.075877 0.081280 + 0.083377 0.114427 0.149964 0.160000 0.166248 0.220127 + 0.298570 0.346885 0.347610 0.347775 0.348002 0.349668 + 0.368758 0.454334 0.454707 1.054167 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00007111 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079924 + Step Taken. Stepsize is 0.088373 + + Maximum Tolerance Cnvgd? + Gradient 0.009734 0.000300 NO + Displacement 0.063938 0.001200 NO + Energy change 0.000801 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077787 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1666630148 -0.4397831816 -0.1628404047 + 2 C -0.2220404584 0.0919585821 -0.5013601323 + 3 N -1.0623900662 0.4245963042 0.6465420468 + 4 H 1.7388624082 -0.6672318847 -1.0630549669 + 5 H 1.1149086298 -1.3158177854 0.4831501717 + 6 H 1.7382870057 0.3282764057 0.3616809898 + 7 H -0.7505722685 -0.6068502182 -1.1490445158 + 8 H -0.1200547175 1.0173744147 -1.0709548905 + 9 H -1.2091967882 -0.3915977132 1.2297116357 + 10 H -0.5904699065 1.1074726093 1.2265278067 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9901855266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525071 + N ( 3) 2.524070 1.460998 + H ( 4) 1.090656 2.176468 3.458587 + H ( 5) 1.089688 2.176816 2.792198 1.789059 + H ( 6) 1.091692 2.154894 2.816774 1.738076 1.762499 + H ( 7) 2.162476 1.089575 2.094097 2.491651 2.578122 3.057969 + H ( 8) 2.145605 1.091437 2.046748 2.508692 3.063358 2.445554 + H ( 9) 2.754312 2.050589 1.013810 3.744837 2.610173 3.155845 + H ( 10) 2.722473 2.037794 1.012626 3.717197 3.055039 2.603501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744063 + H ( 9) 2.432108 2.909381 + H ( 10) 2.933919 2.346878 1.621741 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0837917473 3.49E-02 + 2 -134.9339118808 1.34E-02 + 3 -135.0994109473 4.02E-03 + 4 -135.1221415310 2.88E-03 + 5 -135.1518484722 2.93E-04 + 6 -135.1521611509 5.91E-05 + 7 -135.1521762745 8.42E-06 + 8 -135.1521766131 3.01E-06 + 9 -135.1521766480 9.03E-07 + 10 -135.1521766521 1.11E-07 + 11 -135.1521766522 2.77E-08 + 12 -135.1521766521 6.27E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 24.99 s + SCF energy in the final basis set = -135.1521766521 + Total energy in the final basis set = -135.1521766521 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.260 0.291 0.305 0.358 0.361 0.368 0.422 0.447 + 0.468 0.484 0.503 0.513 0.527 0.536 0.551 0.586 + 0.597 0.623 0.639 0.676 0.760 0.794 0.811 0.854 + 0.866 0.950 0.969 1.008 1.025 1.057 1.095 1.102 + 1.125 1.169 1.190 1.200 1.210 1.219 1.251 1.310 + 1.320 1.336 1.345 1.359 1.421 1.426 1.461 1.493 + 1.565 1.573 1.606 1.620 1.689 1.752 1.861 1.882 + 2.246 2.285 2.299 2.335 2.418 2.443 2.485 2.553 + 2.606 2.668 2.676 2.677 2.792 2.815 2.834 2.847 + 2.895 2.915 2.941 2.986 2.994 3.000 3.074 3.086 + 3.106 3.118 3.149 3.217 3.223 3.245 3.275 3.308 + 3.313 3.336 3.358 3.401 3.436 3.449 3.471 3.496 + 3.500 3.536 3.557 3.627 3.648 3.654 3.687 3.735 + 3.757 3.788 3.815 3.831 3.851 3.892 3.895 3.922 + 3.933 3.961 3.996 4.028 4.045 4.079 4.122 4.134 + 4.147 4.190 4.202 4.256 4.274 4.311 4.323 4.354 + 4.376 4.465 4.480 4.694 4.707 4.753 4.771 4.818 + 4.832 4.874 4.884 4.931 4.971 5.030 5.105 5.134 + 5.188 5.245 5.258 5.314 5.332 5.359 5.383 5.460 + 5.527 5.559 5.665 5.745 5.783 5.796 5.822 5.888 + 6.036 6.073 6.152 6.720 12.141 12.817 13.408 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.695 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.214 + 0.260 0.291 0.305 0.358 0.361 0.368 0.422 0.447 + 0.468 0.484 0.503 0.513 0.527 0.536 0.551 0.586 + 0.597 0.623 0.639 0.676 0.760 0.794 0.811 0.854 + 0.866 0.950 0.969 1.008 1.025 1.057 1.095 1.102 + 1.125 1.169 1.190 1.200 1.210 1.219 1.251 1.310 + 1.320 1.336 1.345 1.359 1.421 1.426 1.461 1.493 + 1.565 1.573 1.606 1.620 1.689 1.752 1.861 1.882 + 2.246 2.285 2.299 2.335 2.418 2.443 2.485 2.553 + 2.606 2.668 2.676 2.677 2.792 2.815 2.834 2.847 + 2.895 2.915 2.941 2.986 2.994 3.000 3.074 3.086 + 3.106 3.118 3.149 3.217 3.223 3.245 3.275 3.308 + 3.313 3.336 3.358 3.401 3.436 3.449 3.471 3.496 + 3.500 3.536 3.557 3.627 3.648 3.654 3.687 3.735 + 3.757 3.788 3.815 3.831 3.851 3.892 3.895 3.922 + 3.933 3.961 3.996 4.028 4.045 4.079 4.122 4.134 + 4.147 4.190 4.202 4.256 4.274 4.311 4.323 4.354 + 4.376 4.465 4.480 4.694 4.707 4.753 4.771 4.818 + 4.832 4.874 4.884 4.931 4.971 5.030 5.105 5.134 + 5.188 5.245 5.258 5.314 5.332 5.359 5.383 5.460 + 5.527 5.559 5.665 5.745 5.783 5.796 5.822 5.888 + 6.036 6.073 6.152 6.720 12.141 12.817 13.408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316513 0.000000 + 2 C -0.125452 0.000000 + 3 N -0.417998 0.000000 + 4 H 0.098834 0.000000 + 5 H 0.099846 0.000000 + 6 H 0.096899 0.000000 + 7 H 0.112822 0.000000 + 8 H 0.113296 0.000000 + 9 H 0.168346 0.000000 + 10 H 0.169920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1210 Y -0.4282 Z 0.4179 + Tot 1.2707 + Quadrupole Moments (Debye-Ang) + XX -24.4084 XY 2.1115 YY -20.1126 + XZ -0.2602 YZ 0.0569 ZZ -19.1674 + Octopole Moments (Debye-Ang^2) + XXX 3.1959 XXY -3.3369 XYY -0.5740 + YYY 1.0795 XXZ -0.9459 XYZ 1.0562 + YYZ 1.6235 XZZ -2.1680 YZZ 0.3325 + ZZZ 2.4786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.4234 XXXY 28.3492 XXYY -36.5061 + XYYY 22.0797 YYYY -54.7110 XXXZ 17.5709 + XXYZ -3.3048 XYYZ 5.6073 YYYZ -5.9620 + XXZZ -35.5943 XYZZ 7.6016 YYZZ -18.6690 + XZZZ 12.7881 YZZZ -4.7064 ZZZZ -70.8087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019622 -0.0021367 0.0010788 0.0015357 -0.0002932 0.0010130 + 2 -0.0063373 -0.0052678 0.0035441 0.0041749 0.0014921 0.0006219 + 3 0.0002262 -0.0004737 0.0001473 0.0001039 0.0022510 -0.0023619 + 7 8 9 10 + 1 0.0015613 -0.0006657 -0.0002630 0.0001319 + 2 0.0008094 0.0013659 -0.0001293 -0.0002739 + 3 -0.0023370 0.0024795 0.0000790 -0.0001143 + Max gradient component = 6.337E-03 + RMS gradient = 2.174E-03 + Gradient time: CPU 5.84 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1666630148 -0.4397831816 -0.1628404047 + 2 C -0.2220404584 0.0919585821 -0.5013601323 + 3 N -1.0623900662 0.4245963042 0.6465420468 + 4 H 1.7388624082 -0.6672318847 -1.0630549669 + 5 H 1.1149086298 -1.3158177854 0.4831501717 + 6 H 1.7382870057 0.3282764057 0.3616809898 + 7 H -0.7505722685 -0.6068502182 -1.1490445158 + 8 H -0.1200547175 1.0173744147 -1.0709548905 + 9 H -1.2091967882 -0.3915977132 1.2297116357 + 10 H -0.5904699065 1.1074726093 1.2265278067 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152176652 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940718 0.026118 0.045053 0.071842 0.075198 0.081277 + 0.083391 0.114428 0.143233 0.159705 0.160000 0.203836 + 0.220110 0.298577 0.347088 0.347584 0.347774 0.347980 + 0.354304 0.370199 0.454432 0.457239 1.070517 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075497 + Step Taken. Stepsize is 0.166090 + + Maximum Tolerance Cnvgd? + Gradient 0.003433 0.000300 NO + Displacement 0.121095 0.001200 NO + Energy change -0.000551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.134419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1694268270 -0.4319970050 -0.1635700071 + 2 C -0.2191637003 0.0980419864 -0.5004704999 + 3 N -1.0617779244 0.4254955983 0.6462540692 + 4 H 1.7434088874 -0.6555740356 -1.0641704287 + 5 H 1.1132765204 -1.3296080762 0.4505908564 + 6 H 1.7327094195 0.3189488235 0.3953089805 + 7 H -0.7629561957 -0.6119168037 -1.1220387929 + 8 H -0.1134462848 1.0063068885 -1.0978568772 + 9 H -1.1952093585 -0.3904059210 1.2323841423 + 10 H -0.6022713374 1.1191060777 1.2239262979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0048848269 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524017 + N ( 3) 2.523764 1.460206 + H ( 4) 1.091111 2.176554 3.458806 + H ( 5) 1.089060 2.172119 2.801702 1.773666 + H ( 6) 1.092498 2.158942 2.807754 1.754961 1.761957 + H ( 7) 2.164518 1.089082 2.071806 2.507413 2.551175 3.065486 + H ( 8) 2.141815 1.092242 2.068477 2.492167 3.059254 2.471901 + H ( 9) 2.746256 2.047934 1.013434 3.738978 2.611974 3.126753 + H ( 10) 2.733127 2.040316 1.012890 3.726539 3.088261 2.603650 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743874 + H ( 9) 2.404000 2.924216 + H ( 10) 2.919899 2.375363 1.621812 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0851309459 3.49E-02 + 2 -134.9344517349 1.34E-02 + 3 -135.0998661926 4.02E-03 + 4 -135.1226088184 2.88E-03 + 5 -135.1523210955 2.92E-04 + 6 -135.1526322950 5.91E-05 + 7 -135.1526474269 8.43E-06 + 8 -135.1526477654 3.02E-06 + 9 -135.1526478005 9.01E-07 + 10 -135.1526478046 1.10E-07 + 11 -135.1526478047 2.74E-08 + 12 -135.1526478046 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.44 s + SCF energy in the final basis set = -135.1526478046 + Total energy in the final basis set = -135.1526478046 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.791 0.811 0.855 + 0.864 0.951 0.969 1.008 1.025 1.057 1.095 1.103 + 1.124 1.177 1.184 1.202 1.209 1.219 1.251 1.309 + 1.320 1.335 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.606 1.619 1.690 1.752 1.867 1.879 + 2.250 2.286 2.298 2.332 2.419 2.442 2.486 2.553 + 2.607 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.894 2.915 2.941 2.990 2.994 2.997 3.076 3.091 + 3.105 3.115 3.151 3.221 3.227 3.238 3.275 3.309 + 3.315 3.336 3.356 3.402 3.440 3.446 3.473 3.495 + 3.504 3.533 3.559 3.632 3.644 3.654 3.686 3.736 + 3.767 3.784 3.817 3.828 3.850 3.892 3.898 3.920 + 3.933 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.190 4.204 4.258 4.274 4.311 4.328 4.355 + 4.372 4.467 4.483 4.698 4.706 4.756 4.765 4.817 + 4.828 4.872 4.884 4.934 4.969 5.031 5.104 5.134 + 5.190 5.258 5.266 5.310 5.321 5.358 5.382 5.461 + 5.527 5.559 5.665 5.751 5.781 5.805 5.814 5.888 + 6.040 6.074 6.150 6.719 12.150 12.832 13.412 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.791 0.811 0.855 + 0.864 0.951 0.969 1.008 1.025 1.057 1.095 1.103 + 1.124 1.177 1.184 1.202 1.209 1.219 1.251 1.309 + 1.320 1.335 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.606 1.619 1.690 1.752 1.867 1.879 + 2.250 2.286 2.298 2.332 2.419 2.442 2.486 2.553 + 2.607 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.894 2.915 2.941 2.990 2.994 2.997 3.076 3.091 + 3.105 3.115 3.151 3.221 3.227 3.238 3.275 3.309 + 3.315 3.336 3.356 3.402 3.440 3.446 3.473 3.495 + 3.504 3.533 3.559 3.632 3.644 3.654 3.686 3.736 + 3.767 3.784 3.817 3.828 3.850 3.892 3.898 3.920 + 3.933 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.190 4.204 4.258 4.274 4.311 4.328 4.355 + 4.372 4.467 4.483 4.698 4.706 4.756 4.765 4.817 + 4.828 4.872 4.884 4.934 4.969 5.031 5.104 5.134 + 5.190 5.258 5.266 5.310 5.321 5.358 5.382 5.461 + 5.527 5.559 5.665 5.751 5.781 5.805 5.814 5.888 + 6.040 6.074 6.150 6.719 12.150 12.832 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315578 0.000000 + 2 C -0.125196 0.000000 + 3 N -0.418000 0.000000 + 4 H 0.098668 0.000000 + 5 H 0.099197 0.000000 + 6 H 0.096880 0.000000 + 7 H 0.112856 0.000000 + 8 H 0.112873 0.000000 + 9 H 0.169134 0.000000 + 10 H 0.169167 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1195 Y -0.4236 Z 0.4215 + Tot 1.2690 + Quadrupole Moments (Debye-Ang) + XX -24.4364 XY 2.0670 YY -20.0671 + XZ -0.2607 YZ 0.0754 ZZ -19.1730 + Octopole Moments (Debye-Ang^2) + XXX 3.1261 XXY -3.3938 XYY -0.6306 + YYY 0.8518 XXZ -0.9190 XYZ 1.0645 + YYZ 1.6237 XZZ -2.1767 YZZ 0.3682 + ZZZ 2.4904 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8149 XXXY 28.1372 XXYY -36.4186 + XYYY 21.8635 YYYY -54.4454 XXXZ 17.8084 + XXYZ -3.1473 XYYZ 5.5034 YYYZ -5.8125 + XXZZ -35.5939 XYZZ 7.5813 YYZZ -18.6350 + XZZZ 12.7356 YZZZ -4.8149 ZZZZ -70.7870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014912 -0.0007108 -0.0001374 0.0008914 0.0000103 0.0009007 + 2 -0.0029745 -0.0024149 -0.0001912 0.0016577 0.0012316 0.0008799 + 3 -0.0001059 0.0001927 -0.0001609 -0.0000272 0.0005794 -0.0004901 + 7 8 9 10 + 1 -0.0004695 0.0011489 -0.0003097 0.0001674 + 2 0.0012520 0.0005577 0.0001083 -0.0001066 + 3 -0.0001190 0.0001583 0.0001568 -0.0001840 + Max gradient component = 2.974E-03 + RMS gradient = 9.734E-04 + Gradient time: CPU 6.01 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1694268270 -0.4319970050 -0.1635700071 + 2 C -0.2191637003 0.0980419864 -0.5004704999 + 3 N -1.0617779244 0.4254955983 0.6462540692 + 4 H 1.7434088874 -0.6555740356 -1.0641704287 + 5 H 1.1132765204 -1.3296080762 0.4505908564 + 6 H 1.7327094195 0.3189488235 0.3953089805 + 7 H -0.7629561957 -0.6119168037 -1.1220387929 + 8 H -0.1134462848 1.0063068885 -1.0978568772 + 9 H -1.1952093585 -0.3904059210 1.2323841423 + 10 H -0.6022713374 1.1191060777 1.2239262979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152647805 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921810 0.017428 0.045038 0.071850 0.075071 0.081278 + 0.083386 0.114439 0.153405 0.159898 0.160000 0.160266 + 0.213434 0.221155 0.298631 0.347097 0.347605 0.347874 + 0.347997 0.360476 0.370230 0.454432 0.457163 1.101655 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000146 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016622 + Step Taken. Stepsize is 0.085611 + + Maximum Tolerance Cnvgd? + Gradient 0.002247 0.000300 NO + Displacement 0.057592 0.001200 NO + Energy change -0.000471 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.078415 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1705588931 -0.4277799773 -0.1633293463 + 2 C -0.2177096921 0.1023438518 -0.5008361584 + 3 N -1.0603956451 0.4274952138 0.6464545797 + 4 H 1.7448209139 -0.6496556403 -1.0640254161 + 5 H 1.1078879192 -1.3387863278 0.4316779425 + 6 H 1.7294834841 0.3097670212 0.4155164228 + 7 H -0.7588393789 -0.6192352635 -1.1124612668 + 8 H -0.1208920907 1.0037595061 -1.1090295486 + 9 H -1.1824379668 -0.3881715716 1.2354273632 + 10 H -0.6084795837 1.1286607205 1.2209631687 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0123404563 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523887 + N ( 3) 2.522777 1.460178 + H ( 4) 1.090990 2.175824 3.457634 + H ( 5) 1.089905 2.168789 2.804877 1.765705 + H ( 6) 1.091529 2.162010 2.801895 1.763454 1.761922 + H ( 7) 2.158723 1.089763 2.068904 2.504314 2.527210 3.064231 + H ( 8) 2.147440 1.091706 2.072793 2.493330 3.061242 2.495948 + H ( 9) 2.737642 2.045951 1.013457 3.731582 2.606775 3.104619 + H ( 10) 2.739298 2.042210 1.012878 3.731167 3.107601 2.604881 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743875 + H ( 9) 2.396958 2.925890 + H ( 10) 2.919352 2.383738 1.621856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000061 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853845316 3.49E-02 + 2 -134.9345933170 1.34E-02 + 3 -135.0999751043 4.02E-03 + 4 -135.1227104148 2.88E-03 + 5 -135.1524282680 2.92E-04 + 6 -135.1527393369 5.91E-05 + 7 -135.1527544621 8.43E-06 + 8 -135.1527548005 3.03E-06 + 9 -135.1527548359 9.00E-07 + 10 -135.1527548399 1.09E-07 + 11 -135.1527548400 2.69E-08 + 12 -135.1527548399 5.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.15 s + SCF energy in the final basis set = -135.1527548399 + Total energy in the final basis set = -135.1527548399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.790 0.812 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.752 1.871 1.876 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.893 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.237 3.274 3.309 + 3.315 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.560 3.633 3.643 3.654 3.686 3.737 + 3.772 3.781 3.821 3.825 3.849 3.893 3.897 3.923 + 3.930 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.191 4.203 4.258 4.274 4.310 4.328 4.355 + 4.370 4.467 4.484 4.698 4.706 4.758 4.764 4.817 + 4.827 4.873 4.883 4.934 4.969 5.031 5.104 5.134 + 5.191 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.809 5.810 5.888 + 6.041 6.073 6.150 6.719 12.150 12.835 13.415 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.358 0.361 0.368 0.422 0.448 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.676 0.760 0.790 0.812 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.752 1.871 1.876 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.792 2.814 2.835 2.847 + 2.893 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.237 3.274 3.309 + 3.315 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.560 3.633 3.643 3.654 3.686 3.737 + 3.772 3.781 3.821 3.825 3.849 3.893 3.897 3.923 + 3.930 3.959 3.994 4.026 4.047 4.080 4.124 4.134 + 4.150 4.191 4.203 4.258 4.274 4.310 4.328 4.355 + 4.370 4.467 4.484 4.698 4.706 4.758 4.764 4.817 + 4.827 4.873 4.883 4.934 4.969 5.031 5.104 5.134 + 5.191 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.809 5.810 5.888 + 6.041 6.073 6.150 6.719 12.150 12.835 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315177 0.000000 + 2 C -0.125207 0.000000 + 3 N -0.417943 0.000000 + 4 H 0.098531 0.000000 + 5 H 0.098694 0.000000 + 6 H 0.097216 0.000000 + 7 H 0.112524 0.000000 + 8 H 0.113025 0.000000 + 9 H 0.169049 0.000000 + 10 H 0.169288 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1232 Y -0.4168 Z 0.4210 + Tot 1.2699 + Quadrupole Moments (Debye-Ang) + XX -24.4849 XY 2.0190 YY -20.0204 + XZ -0.2487 YZ 0.0951 ZZ -19.1722 + Octopole Moments (Debye-Ang^2) + XXX 3.1291 XXY -3.4026 XYY -0.6828 + YYY 0.7313 XXZ -0.9115 XYZ 1.0765 + YYZ 1.6159 XZZ -2.1710 YZZ 0.3718 + ZZZ 2.4871 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8372 XXXY 28.0611 XXYY -36.3659 + XYYY 21.7872 YYYY -54.3735 XXXZ 17.9220 + XXYZ -3.0726 XYYZ 5.4413 YYYZ -5.7408 + XXZZ -35.6032 XYZZ 7.5716 YYZZ -18.6269 + XZZZ 12.6913 YZZZ -4.8752 ZZZZ -70.8146 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007057 -0.0000970 -0.0000740 0.0002718 0.0001471 0.0003491 + 2 -0.0008478 -0.0005161 -0.0005890 0.0003613 0.0005012 0.0003936 + 3 -0.0000747 0.0001565 -0.0000835 0.0000099 0.0000504 0.0000929 + 7 8 9 10 + 1 -0.0005169 0.0008711 -0.0002264 -0.0000190 + 2 0.0006105 0.0001681 0.0000014 -0.0000832 + 3 0.0001723 -0.0003233 0.0000977 -0.0000982 + Max gradient component = 8.711E-04 + RMS gradient = 3.780E-04 + Gradient time: CPU 6.00 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705588931 -0.4277799773 -0.1633293463 + 2 C -0.2177096921 0.1023438518 -0.5008361584 + 3 N -1.0603956451 0.4274952138 0.6464545797 + 4 H 1.7448209139 -0.6496556403 -1.0640254161 + 5 H 1.1078879192 -1.3387863278 0.4316779425 + 6 H 1.7294834841 0.3097670212 0.4155164228 + 7 H -0.7588393789 -0.6192352635 -1.1124612668 + 8 H -0.1208920907 1.0037595061 -1.1090295486 + 9 H -1.1824379668 -0.3881715716 1.2354273632 + 10 H -0.6084795837 1.1286607205 1.2209631687 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152754840 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015146 0.045036 0.071871 0.074765 0.081278 0.083387 + 0.114493 0.143615 0.159932 0.159961 0.160000 0.160352 + 0.195040 0.220241 0.298665 0.347097 0.347386 0.347793 + 0.348007 0.350966 0.369852 0.454433 0.457021 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003872 + Step Taken. Stepsize is 0.034376 + + Maximum Tolerance Cnvgd? + Gradient 0.001273 0.000300 NO + Displacement 0.019215 0.001200 NO + Energy change -0.000107 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039709 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1711908253 -0.4260233218 -0.1631037915 + 2 C -0.2171699656 0.1041966601 -0.5010743318 + 3 N -1.0598495248 0.4287353371 0.6464770650 + 4 H 1.7456513175 -0.6475013843 -1.0636533730 + 5 H 1.1029836919 -1.3428676207 0.4235833580 + 6 H 1.7287949599 0.3045772048 0.4241808865 + 7 H -0.7530108756 -0.6239253243 -1.1103394178 + 8 H -0.1286957155 1.0041818287 -1.1114019202 + 9 H -1.1753081342 -0.3866184842 1.2371117213 + 10 H -0.6105897259 1.1336426374 1.2185775439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0155081226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524107 + N ( 3) 2.522613 1.460243 + H ( 4) 1.090893 2.175825 3.457407 + H ( 5) 1.090623 2.166055 2.804658 1.763074 + H ( 6) 1.090689 2.164031 2.800244 1.766462 1.762304 + H ( 7) 2.153827 1.090179 2.070905 2.499210 2.512869 3.062063 + H ( 8) 2.152780 1.091009 2.070827 2.498702 3.062981 2.509528 + H ( 9) 2.732803 2.044558 1.013401 3.727410 2.601318 3.093933 + H ( 10) 2.741595 2.042484 1.012930 3.732683 3.114716 2.605981 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743704 + H ( 9) 2.396910 2.923224 + H ( 10) 2.921161 2.382811 1.621864 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854881407 3.49E-02 + 2 -134.9346334249 1.34E-02 + 3 -135.1000166111 4.02E-03 + 4 -135.1227411199 2.88E-03 + 5 -135.1524493957 2.92E-04 + 6 -135.1527610523 5.90E-05 + 7 -135.1527761520 8.43E-06 + 8 -135.1527764902 3.04E-06 + 9 -135.1527765258 8.99E-07 + 10 -135.1527765298 1.09E-07 + 11 -135.1527765299 2.66E-08 + 12 -135.1527765298 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 26.39 s + SCF energy in the final basis set = -135.1527765298 + Total energy in the final basis set = -135.1527765298 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.823 3.849 3.895 3.896 3.924 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.134 + 4.151 4.191 4.203 4.258 4.274 4.310 4.328 4.356 + 4.369 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.666 5.750 5.781 5.808 5.810 5.888 + 6.041 6.073 6.150 6.720 12.151 12.835 13.417 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.586 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.969 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.423 1.425 1.462 1.493 + 1.569 1.571 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.992 2.993 2.997 3.076 3.092 + 3.104 3.114 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.823 3.849 3.895 3.896 3.924 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.134 + 4.151 4.191 4.203 4.258 4.274 4.310 4.328 4.356 + 4.369 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.666 5.750 5.781 5.808 5.810 5.888 + 6.041 6.073 6.150 6.720 12.151 12.835 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315073 0.000000 + 2 C -0.125390 0.000000 + 3 N -0.417745 0.000000 + 4 H 0.098541 0.000000 + 5 H 0.098410 0.000000 + 6 H 0.097497 0.000000 + 7 H 0.112315 0.000000 + 8 H 0.113199 0.000000 + 9 H 0.168757 0.000000 + 10 H 0.169490 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1276 Y -0.4126 Z 0.4199 + Tot 1.2720 + Quadrupole Moments (Debye-Ang) + XX -24.5159 XY 1.9924 YY -19.9936 + XZ -0.2390 YZ 0.1070 ZZ -19.1746 + Octopole Moments (Debye-Ang^2) + XXX 3.1576 XXY -3.3935 XYY -0.7140 + YYY 0.6891 XXZ -0.9179 XYZ 1.0870 + YYZ 1.6084 XZZ -2.1623 YZZ 0.3652 + ZZZ 2.4807 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8180 XXXY 28.0515 XXYY -36.3564 + XYYY 21.7763 YYYY -54.3647 XXXZ 17.9591 + XXYZ -3.0436 XYYZ 5.4165 YYYZ -5.7174 + XXZZ -35.6138 XYZZ 7.5688 YYZZ -18.6261 + XZZZ 12.6763 YZZZ -4.9020 ZZZZ -70.8215 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000763 0.0000482 0.0000081 0.0000191 0.0000371 0.0000114 + 2 0.0000630 0.0001801 -0.0002413 -0.0001107 0.0000421 0.0000122 + 3 -0.0000002 0.0001055 -0.0000157 0.0000323 -0.0000572 0.0001425 + 7 8 9 10 + 1 -0.0001094 0.0002357 -0.0001118 -0.0000620 + 2 0.0001176 0.0000083 -0.0000314 -0.0000398 + 3 0.0000313 -0.0001187 -0.0000853 -0.0000344 + Max gradient component = 2.413E-04 + RMS gradient = 9.640E-05 + Gradient time: CPU 6.04 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1711908253 -0.4260233218 -0.1631037915 + 2 C -0.2171699656 0.1041966601 -0.5010743318 + 3 N -1.0598495248 0.4287353371 0.6464770650 + 4 H 1.7456513175 -0.6475013843 -1.0636533730 + 5 H 1.1029836919 -1.3428676207 0.4235833580 + 6 H 1.7287949599 0.3045772048 0.4241808865 + 7 H -0.7530108756 -0.6239253243 -1.1103394178 + 8 H -0.1286957155 1.0041818287 -1.1114019202 + 9 H -1.1753081342 -0.3866184842 1.2371117213 + 10 H -0.6105897259 1.1336426374 1.2185775439 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152776530 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016412 0.045065 0.071472 0.074381 0.081252 0.083384 + 0.114451 0.122899 0.159283 0.159961 0.160025 0.160173 + 0.190175 0.220190 0.298593 0.345398 0.347145 0.347817 + 0.348015 0.348841 0.370169 0.454470 0.456723 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000160 + Step Taken. Stepsize is 0.003684 + + Maximum Tolerance Cnvgd? + Gradient 0.000305 0.000300 NO + Displacement 0.002714 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005679 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1712000189 -0.4259672593 -0.1630302395 + 2 C -0.2171814970 0.1042313190 -0.5012553892 + 3 N -1.0598386343 0.4288014279 0.6464442967 + 4 H 1.7457129270 -0.6474972264 -1.0634810658 + 5 H 1.1018799945 -1.3430677316 0.4234028126 + 6 H 1.7289183259 0.3041158821 0.4245426051 + 7 H -0.7516278387 -0.6245235193 -1.1110547762 + 8 H -0.1302894075 1.0047083628 -1.1108684565 + 9 H -1.1743806988 -0.3863817389 1.2375138967 + 10 H -0.6103963369 1.1339780167 1.2181440567 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0148556353 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524175 + N ( 3) 2.522580 1.460353 + H ( 4) 1.090849 2.175810 3.457366 + H ( 5) 1.090771 2.165546 2.803978 1.763282 + H ( 6) 1.090556 2.164338 2.800349 1.766370 1.762496 + H ( 7) 2.153008 1.090216 2.072026 2.497900 2.511246 3.061624 + H ( 8) 2.153858 1.090888 2.069753 2.500283 3.063378 2.510970 + H ( 9) 2.732186 2.044566 1.013413 3.726890 2.599882 3.093033 + H ( 10) 2.741379 2.042384 1.012972 3.732388 3.114363 2.605929 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743691 + H ( 9) 2.398167 2.922355 + H ( 10) 2.921890 2.381494 1.621711 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000060 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853509812 3.49E-02 + 2 -134.9346250287 1.34E-02 + 3 -135.1000204126 4.02E-03 + 4 -135.1227424206 2.88E-03 + 5 -135.1524499049 2.92E-04 + 6 -135.1527619513 5.90E-05 + 7 -135.1527770455 8.43E-06 + 8 -135.1527773836 3.04E-06 + 9 -135.1527774192 8.99E-07 + 10 -135.1527774233 1.09E-07 + 11 -135.1527774234 2.66E-08 + 12 -135.1527774233 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.55 s + SCF energy in the final basis set = -135.1527774233 + Total energy in the final basis set = -135.1527774233 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.587 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.422 1.425 1.462 1.493 + 1.569 1.570 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.991 2.993 2.997 3.076 3.092 + 3.104 3.115 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.824 3.848 3.895 3.896 3.925 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.133 + 4.150 4.191 4.202 4.257 4.274 4.310 4.328 4.356 + 4.370 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.808 5.810 5.888 + 6.041 6.072 6.149 6.720 12.152 12.834 13.417 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.695 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.469 0.484 0.503 0.513 0.528 0.535 0.551 0.587 + 0.596 0.624 0.639 0.677 0.760 0.790 0.811 0.855 + 0.863 0.951 0.970 1.007 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.251 1.309 + 1.321 1.334 1.345 1.359 1.422 1.425 1.462 1.493 + 1.569 1.570 1.607 1.619 1.690 1.753 1.871 1.875 + 2.251 2.286 2.298 2.331 2.419 2.441 2.486 2.553 + 2.608 2.668 2.675 2.677 2.793 2.814 2.835 2.847 + 2.894 2.915 2.941 2.991 2.993 2.997 3.076 3.092 + 3.104 3.115 3.151 3.220 3.228 3.236 3.274 3.309 + 3.316 3.336 3.357 3.403 3.441 3.445 3.474 3.494 + 3.505 3.531 3.559 3.634 3.643 3.653 3.686 3.737 + 3.773 3.781 3.822 3.824 3.848 3.895 3.896 3.925 + 3.929 3.959 3.994 4.025 4.047 4.079 4.124 4.133 + 4.150 4.191 4.202 4.257 4.274 4.310 4.328 4.356 + 4.370 4.467 4.484 4.698 4.706 4.759 4.764 4.817 + 4.828 4.873 4.883 4.934 4.969 5.032 5.104 5.133 + 5.192 5.261 5.267 5.310 5.319 5.358 5.383 5.460 + 5.527 5.559 5.665 5.750 5.781 5.808 5.810 5.888 + 6.041 6.072 6.149 6.720 12.152 12.834 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315066 0.000000 + 2 C -0.125443 0.000000 + 3 N -0.417670 0.000000 + 4 H 0.098555 0.000000 + 5 H 0.098371 0.000000 + 6 H 0.097546 0.000000 + 7 H 0.112307 0.000000 + 8 H 0.113236 0.000000 + 9 H 0.168650 0.000000 + 10 H 0.169514 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.1291 Y -0.4120 Z 0.4194 + Tot 1.2730 + Quadrupole Moments (Debye-Ang) + XX -24.5211 XY 1.9899 YY -19.9910 + XZ -0.2366 YZ 0.1080 ZZ -19.1748 + Octopole Moments (Debye-Ang^2) + XXX 3.1701 XXY -3.3880 XYY -0.7168 + YYY 0.6909 XXZ -0.9214 XYZ 1.0889 + YYZ 1.6069 XZZ -2.1602 YZZ 0.3624 + ZZZ 2.4812 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.8026 XXXY 28.0549 XXYY -36.3585 + XYYY 21.7795 YYYY -54.3687 XXXZ 17.9576 + XXYZ -3.0428 XYYZ 5.4165 YYYZ -5.7183 + XXZZ -35.6167 XYZZ 7.5693 YYZZ -18.6279 + XZZZ 12.6738 YZZZ -4.9021 ZZZZ -70.8256 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000331 0.0000326 0.0000129 -0.0000013 -0.0000267 -0.0000155 + 2 0.0000968 0.0001373 -0.0000853 -0.0000894 -0.0000320 -0.0000393 + 3 0.0000181 0.0000299 -0.0000133 0.0000442 -0.0000124 0.0000916 + 7 8 9 10 + 1 0.0000301 0.0000697 -0.0000884 -0.0000465 + 2 0.0000450 0.0000256 -0.0000259 -0.0000329 + 3 -0.0000547 -0.0000102 -0.0000936 0.0000006 + Max gradient component = 1.373E-04 + RMS gradient = 5.577E-05 + Gradient time: CPU 5.97 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1712000189 -0.4259672593 -0.1630302395 + 2 C -0.2171814970 0.1042313190 -0.5012553892 + 3 N -1.0598386343 0.4288014279 0.6464442967 + 4 H 1.7457129270 -0.6474972264 -1.0634810658 + 5 H 1.1018799945 -1.3430677316 0.4234028126 + 6 H 1.7289183259 0.3041158821 0.4245426051 + 7 H -0.7516278387 -0.6245235193 -1.1110547762 + 8 H -0.1302894075 1.0047083628 -1.1108684565 + 9 H -1.1743806988 -0.3863817389 1.2375138967 + 10 H -0.6103963369 1.1339780167 1.2181440567 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152777423 + + Constraints and their Current Values + Value Constraint + Dihedral: 4 1 2 3 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016312 0.043897 0.066964 0.074569 0.080823 0.083377 + 0.112945 0.120606 0.158922 0.159978 0.160036 0.160267 + 0.191813 0.220175 0.298702 0.345438 0.347160 0.347816 + 0.348033 0.349091 0.369956 0.454153 0.456787 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001305 + + Maximum Tolerance Cnvgd? + Gradient 0.000033 0.000300 YES + Displacement 0.000810 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524175 + N ( 3) 2.522580 1.460353 + H ( 4) 1.090849 2.175810 3.457366 + H ( 5) 1.090771 2.165546 2.803978 1.763282 + H ( 6) 1.090556 2.164338 2.800349 1.766370 1.762496 + H ( 7) 2.153008 1.090216 2.072026 2.497900 2.511246 3.061624 + H ( 8) 2.153858 1.090888 2.069753 2.500283 3.063378 2.510970 + H ( 9) 2.732186 2.044566 1.013413 3.726890 2.599882 3.093033 + H ( 10) 2.741379 2.042384 1.012972 3.732388 3.114363 2.605929 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743691 + H ( 9) 2.398167 2.922355 + H ( 10) 2.921890 2.381494 1.621711 + + Final energy is -135.152777423302 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1712000189 -0.4259672593 -0.1630302395 + 2 C -0.2171814970 0.1042313190 -0.5012553892 + 3 N -1.0598386343 0.4288014279 0.6464442967 + 4 H 1.7457129270 -0.6474972264 -1.0634810658 + 5 H 1.1018799945 -1.3430677316 0.4234028126 + 6 H 1.7289183259 0.3041158821 0.4245426051 + 7 H -0.7516278387 -0.6245235193 -1.1110547762 + 8 H -0.1302894075 1.0047083628 -1.1108684565 + 9 H -1.1743806988 -0.3863817389 1.2375138967 + 10 H -0.6103963369 1.1339780167 1.2181440567 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090216 +H 1 1.090888 2 106.155815 +N 1 1.460353 2 107.775274 3 -115.005400 0 +H 4 1.012972 1 110.014163 2 177.708385 0 +H 4 1.013413 1 110.170502 2 -65.397003 0 +C 1 1.524175 2 109.763571 3 118.598221 0 +H 7 1.090556 1 110.641908 2 -178.458519 0 +H 7 1.090771 1 110.725340 2 62.081529 0 +H 7 1.090849 1 111.543757 2 -58.032282 0 +$end + +PES scan, value: 180.0000 energy: -135.1527774233 +------- Summary of potential scan: ------ + -180.0000 -135.1530280731 + -170.0000 -135.1525560209 + -160.0000 -135.1516403931 + -150.0000 -135.1503267851 + -140.0000 -135.1488504318 + -130.0000 -135.1479340233 + -120.0000 -135.1474702730 + -110.0000 -135.1478166462 + -100.0000 -135.1487919989 + -90.0000 -135.1501095052 + -80.0000 -135.1514463329 + -70.0000 -135.1524562212 + -60.0000 -135.1527924990 + -50.0000 -135.1525250603 + -40.0000 -135.1515145638 + -30.0000 -135.1502048748 + -20.0000 -135.1488743855 + -10.0000 -135.1477714241 + 0.0000 -135.1474023956 + 10.0000 -135.1477509743 + 20.0000 -135.1487315228 + 30.0000 -135.1501971445 + 40.0000 -135.1515581080 + 50.0000 -135.1525413064 + 60.0000 -135.1529708113 + 70.0000 -135.1525510823 + 80.0000 -135.1515681585 + 90.0000 -135.1501804613 + 100.0000 -135.1488364583 + 110.0000 -135.1477897475 + 120.0000 -135.1475071761 + 130.0000 -135.1478953060 + 140.0000 -135.1489379465 + 150.0000 -135.1502048584 + 160.0000 -135.1514016994 + 170.0000 -135.1524268731 + 180.0000 -135.1527774233 +----------------------------------------- +Archival summary: +1\1\node37\JobtypUnspecified\ProcedureUnspecified\BasisUnspecified\127\alongd\ThuJul2718:30:402017ThuJul2718:30:402017\0\\#,JobtypUnspecified,ProcedureUnspecified,BasisUnspecified,\\0,1\C\H,1,1.09022\H,1,1.09089,2,106.156\N,1,1.46035,2,107.775,3,-115.005,0\H,4,1.01297,1,110.014,2,177.708,0\H,4,1.01341,1,110.171,2,-65.397,0\C,1,1.52418,2,109.764,3,118.598,0\H,7,1.09056,1,110.642,2,-178.459,0\H,7,1.09077,1,110.725,2,62.0815,0\H,7,1.09085,1,111.544,2,-58.0323,0\\\@ + + Total job time: 9644.63s(wall), 7962.94s(cpu) + Thu Jul 27 18:30:40 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done diff --git a/arkane/data/NCC_NRotor.out b/arkane/data/NCC_NRotor.out new file mode 100644 index 0000000000..916fcb1e10 --- /dev/null +++ b/arkane/data/NCC_NRotor.out @@ -0,0 +1,80771 @@ + +Running Job 1 of 1 input.in +qchem input.in_27963.0 /home/alongd/scratch/qlscratch/qchem27963/ 8 +/opt/qchem/bin/mpi/mpirun_qchem -machinefile /tmp/521532.1.long1/hostfile -np 8 /opt/qchem/exe/qcprog.exe input.in_27963.0 /home/alongd/scratch/qlscratch/qchem27963/ + +Process 4 of 8 is on node21.cluster - thread support 0 +Process 5 of 8 is on node21.cluster - thread support 0 +initial socket setup ...start +initial socket setup ...done +now start server 0 ... + +cmd = /usr/bin/ssh node96 /opt/qchem/bin/get_hostid 1757471568 > /home/alongd/scratch/qlscratch/qchem27963/lic.dat + +cmd = /usr/bin/ssh node93 /opt/qchem/bin/get_hostid 1757471568 > /home/alongd/scratch/qlscratch/qchem27963/lic.dat + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 4.4, Q-Chem, Inc., Pleasanton, CA (2016) + + Y. Shao, Z. Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, J. Deng, X. Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, R. Z. Khaliullin, + T. Kus, A. Landau, J. Liu, E. I. Proynov, Y. M. Rhee, R. M. Richard, + M. A. Rohrdanz, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, + P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, B. Austin, + S. A. Baeppler, G. J. O. Beran, Y. A. Bernard, E. Berquist, + K. Brandhorst, K. B. Bravaya, S. T. Brown, D. Casanova, C.-M. Chang, + Y. Chen, S. H. Chien, K. D. Closser, M. P. Coons, D. L. Crittenden, + S. Dasgupta, M. Diedenhofen, R. A. DiStasio Jr., H. Do, A. D. Dutoi, + R. G. Edgar, P.-T. Fang, S. Fatehi, Q. Feng, L. Fusti-Molnar, + A. Ghysels, A. Golubeva-Zadorozhnaya, J. Gomes, A. Gunina, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, E. G. Hohenstein, + Z. C. Holden, K. Hui, T.-C. Jagau, H. Ji, B. Kaduk, K. Khistyaev, + Jaehoon Kim, Jihan Kim, R. A. King, P. Klunzinger, D. Kosenkov, + T. Kowalczyk, C. M. Krauter, A. Kunitsa, K. U. Lao, A. Laurent, + K. V. Lawler, D. Lefrancois, S. Lehtola, S. V. Levchenko, C. Y. Lin, + Y.-S. Lin, F. Liu, E. Livshits, R. C. Lochan, A. Luenser, P. Manohar, + S. F. Manzer, S.-P. Mao, Y. Mao, N. Mardirossian, A. V. Marenich, + L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, J.-M. Mewes, + A. F. Morrison, K. Nanda, C. M. Oana, R. Olivares-Amaya, D. P. O'Neill, + J. A. Parkhill, T. M. Perrine, R. Peverati, P. A. Pieniazek, F. Plasser, + A. Prociuk, D. R. Rehn, E. Rosta, N. J. Russ, N. Sergueev, + S. M. Sharada, S. Sharma, D. W. Small, A. Sodt, T. Stauch, T. Stein, + D. Stuck, Y.-C. Su, A. J. W. Thom, T. Tsuchimochi, L. Vogt, O. Vydrov, + T. Wang, M. A. Watson, J. Wenzel, A. White, C. F. Williams, + V. Vanovschi, S. Yeganeh, S. R. Yost, Z.-Q. You, I. Y. Zhang, X. Zhang, + Y. Zhao, B. R. Brooks, G. K. L. Chan, D. M. Chipman, C. J. Cramer, + W. A. Goddard III, M. S. Gordon, W. J. Hehre, A. Klamt, + H. F. Schaefer III, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, + A. Warshel, X. Xu, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, + J.-D. Chai, A. Dreuw, B. D. Dunietz, T. R. Furlani, S. R. Gwaltney, + C.-P. Hsu, Y. Jung, J. Kong, D. S. Lambrecht, W. Liang, C. Ochsenfeld, + V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, + J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, J. Baker, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + H. Dachsel, R. J. Doerksen, G. Hawkins, A. Heyden, S. Hirata, + G. Kedziora, F. J. Keil, C. Kelley, P. P. Korambath, W. Kurlancheek, + A. M. Lee, M. S. Lee, D. Liotard, I. Lotan, P. E. Maslen, N. Nair, + D. Neuhauser, R. Olson, B. Peters, J. Ritchie, N. E. Schultz, + N. Shenvi, A. C. Simmonett, K. S. Thanthiriwatte, Q. Wu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 4.4.0 for Intel X86 Linux + + Parts of Q-Chem use Armadillo 5.200.1 (Boston Tea Smuggler). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed Aug 2 11:32:06 2017 + +Host: +0 + + Scratch files written to /home/alongd/scratch/qlscratch/qchem27963.0// + Apr2716 1281_ 20995 20993 4150 + Parallel job on 8 processors +Processing $rem in /opt/qchem/config/preferences. + MEM_TOTAL 2000 +Warning: disabling incdft. +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.2290994110 -0.2648951642 0.0000138730 +C -0.0424050155 0.5765707840 -0.0000412512 +N -1.2895781384 -0.1844626053 -0.0000368083 +H 2.1239586838 0.3574632141 0.0000698482 +H 1.2639839348 -0.9052870957 -0.8820713487 +H 1.2638121798 -0.9052086023 0.8821487436 +H -0.0520579379 1.2294511413 -0.8732462014 +H -0.0521267345 1.2293275761 0.8732588111 +H -1.3202626955 -0.7925234756 -0.8100269567 +H -1.3204268343 -0.7920382396 0.8102890308 +$end + +!Scan at UM06-2x/cc-pVTZ level and basis set +$rem +JOBTYPE pes_scan +METHOD M06-2X +UNRESTRICTED true +BASIS cc-pvtz +$end + +$scan +tors 10 3 2 7 -180 180 10 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0395488492 hartrees + There are 13 alpha and 13 beta electrons + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 61 MB + MEM_STATIC part 62 MB +A total of 1 constraints + + 1 + 1 3.0100000 + 2 10.0100000 + 3 3.0100000 + 4 2.0100000 + 5 7.0100000 + 6-180.0000000 + 7 180.0000000 + 8 10.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524726 + N ( 3) 2.519962 1.461031 + H ( 4) 1.090001 2.177416 3.456287 + H ( 5) 1.090593 2.163454 2.796114 1.764162 + H ( 6) 1.090582 2.163361 2.795984 1.764159 1.764220 + H ( 7) 2.153374 1.090336 2.071980 2.501618 2.507818 3.060996 + H ( 8) 2.153323 1.090339 2.071891 2.501590 3.061031 2.507592 + H ( 9) 2.726500 2.040445 1.013293 3.720401 2.587709 3.090890 + H ( 10) 2.726630 2.040359 1.013276 3.720430 3.091292 2.587714 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746505 + H ( 9) 2.387618 2.920531 + H ( 10) 2.920526 2.387147 1.620316 + + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + + ------------------------------------------------------- + OpenMP Integral Computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + Integral Job Info: + Integral job number is 11 + Integral operator is 1 + short-range coefficients 0 + long-range coefficients 100000000 + Omega coefficients 0 + if combine SR and LR in K 0 + Integral screening is 0 + Integral computing path is 2 + max size of driver memory is 800000 + size of driver memory is 776718 + size of scratch memory is 4556032 + max col of scratch BK array 10000 + max len of scratch array in speh3 662 + max len of scratch index in speh4 32 + max int batch size is 520 + min int batch size is 52 + fixed nKL is 52 + max L of basis functions is 3 + order of int derivative is 0 + number of shells is 72 + number of basis is 210 + number of cartesian basis is 210 + number of contracted shell pairs 2593 + number of primitive shell pairs 6715 + maxK2 (contraction) of shell pair 49 + max number of K2 of shell pair 1 + max number of CS2 of shell pair 422 + max number of PS2 of shell pair 931 + mem total for path MDJ 59272 + ------------------------------------------------------- + Smallest overlap matrix eigenvalue = 8.56E-04 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854809164 3.49E-02 + 2 -134.9354924237 1.34E-02 + 3 -135.1006663636 4.00E-03 + 4 -135.1231003168 2.88E-03 + 5 -135.1527025709 2.92E-04 + 6 -135.1530126018 5.90E-05 + 7 -135.1530276908 8.52E-06 + 8 -135.1530280326 3.08E-06 + 9 -135.1530280690 9.02E-07 + 10 -135.1530280730 1.06E-07 + 11 -135.1530280731 2.56E-08 + 12 -135.1530280731 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.04 s + SCF energy in the final basis set = -135.1530280731 + Total energy in the final basis set = -135.1530280731 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.638 0.677 0.761 0.790 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.359 1.423 1.423 1.461 1.493 + 1.569 1.569 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.287 2.299 2.332 2.419 2.440 2.484 2.551 + 2.607 2.667 2.675 2.678 2.792 2.811 2.835 2.846 + 2.894 2.915 2.940 2.988 2.993 2.994 3.075 3.093 + 3.105 3.114 3.150 3.220 3.230 3.234 3.273 3.308 + 3.317 3.336 3.359 3.402 3.442 3.444 3.475 3.494 + 3.505 3.532 3.557 3.635 3.643 3.650 3.687 3.738 + 3.773 3.781 3.821 3.822 3.846 3.895 3.896 3.925 + 3.930 3.960 3.993 4.023 4.046 4.080 4.123 4.130 + 4.151 4.191 4.202 4.255 4.274 4.309 4.325 4.358 + 4.368 4.471 4.486 4.697 4.709 4.758 4.765 4.816 + 4.831 4.875 4.879 4.934 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.319 5.356 5.385 5.453 + 5.529 5.560 5.666 5.749 5.777 5.805 5.813 5.891 + 6.039 6.068 6.148 6.720 12.158 12.823 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314600 0.000000 + 2 C -0.126990 0.000000 + 3 N -0.414422 0.000000 + 4 H 0.097367 0.000000 + 5 H 0.098086 0.000000 + 6 H 0.098083 0.000000 + 7 H 0.113027 0.000000 + 8 H 0.113024 0.000000 + 9 H 0.168211 0.000000 + 10 H 0.168215 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0008 Y -0.8152 Z 0.0004 + Tot 1.2908 + Quadrupole Moments (Debye-Ang) + XX -24.3916 XY 2.2006 YY -20.1337 + XZ -0.0011 YZ 0.0004 ZZ -19.2368 + Octopole Moments (Debye-Ang^2) + XXX 4.5384 XXY -2.8096 XYY -2.2164 + YYY -1.0775 XXZ 0.0018 XYZ -0.0002 + YYZ -0.0009 XZZ -2.8685 YZZ -1.4941 + ZZZ 0.0011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7306 XXXY 9.5993 XXYY -38.5842 + XYYY 3.5737 YYYY -63.6009 XXXZ -0.0041 + XXYZ 0.0007 XYYZ 0.0004 YYYZ 0.0011 + XXZZ -34.7619 XYZZ 1.7672 YYZZ -14.5138 + XZZZ -0.0020 YZZZ 0.0001 ZZZZ -38.1876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001223 -0.0001497 0.0000436 -0.0000423 0.0000066 -0.0000007 + 2 -0.0001667 0.0001519 0.0000727 0.0000491 0.0000302 0.0000375 + 3 0.0000015 -0.0000048 0.0000066 0.0000003 -0.0000065 0.0000028 + 7 8 9 10 + 1 -0.0000049 -0.0000086 0.0000145 0.0000191 + 2 -0.0000524 -0.0000587 -0.0000387 -0.0000248 + 3 0.0000010 0.0000049 -0.0000481 0.0000423 + Max gradient component = 1.667E-04 + RMS gradient = 6.198E-05 + Gradient time: CPU 6.22 s wall 7.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2290994110 -0.2648951642 0.0000138730 + 2 C -0.0424050155 0.5765707840 -0.0000412512 + 3 N -1.2895781384 -0.1844626053 -0.0000368083 + 4 H 2.1239586838 0.3574632141 0.0000698482 + 5 H 1.2639839348 -0.9052870957 -0.8820713487 + 6 H 1.2638121798 -0.9052086023 0.8821487436 + 7 H -0.0520579379 1.2294511413 -0.8732462014 + 8 H -0.0521267345 1.2293275761 0.8732588111 + 9 H -1.3202626955 -0.7925234756 -0.8100269566 + 10 H -1.3204268343 -0.7920382396 0.8102890309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153028073 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -179.026 -180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057191 0.070373 0.079370 0.082555 + 0.083538 0.105724 0.137289 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219794 0.299159 0.347442 0.347455 + 0.347735 0.347738 0.348125 0.368355 0.454255 0.454284 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00015161 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013766 + Step Taken. Stepsize is 0.017028 + + Maximum Tolerance Cnvgd? + Gradient 0.016997 0.000300 NO + Displacement 0.016994 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024097 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2264755289 -0.2641262927 0.0003953591 + 2 C -0.0439328056 0.5786353525 0.0012866053 + 3 N -1.2903531984 -0.1838454402 0.0010936734 + 4 H 2.1223492816 0.3568040598 -0.0009230487 + 5 H 1.2595330785 -0.9051548961 -0.8813113220 + 6 H 1.2614217488 -0.9041215641 0.8827801537 + 7 H -0.0479269431 1.2269638387 -0.8754063714 + 8 H -0.0512579423 1.2314891227 0.8745946068 + 9 H -1.3178422184 -0.7911803432 -0.8094769931 + 10 H -1.3144696769 -0.7970663046 0.8073250774 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0613231380 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524528 + N ( 3) 2.518109 1.461144 + H ( 4) 1.090021 2.177612 3.455263 + H ( 5) 1.090604 2.163247 2.792999 1.764108 + H ( 6) 1.090604 2.163227 2.794231 1.764103 1.764093 + H ( 7) 2.148134 1.090384 2.074189 2.496397 2.501083 3.057309 + H ( 8) 2.152601 1.090385 2.074014 2.501234 3.060494 2.506796 + H ( 9) 2.721623 2.038769 1.013231 3.715716 2.580894 3.086923 + H ( 10) 2.718743 2.038754 1.013228 3.714351 3.080368 2.579219 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750010 + H ( 9) 2.385359 2.920877 + H ( 10) 2.921030 2.390662 1.616816 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863731158 3.49E-02 + 2 -134.9354200693 1.34E-02 + 3 -135.1006464966 4.00E-03 + 4 -135.1230954715 2.88E-03 + 5 -135.1526897821 2.92E-04 + 6 -135.1530003526 5.91E-05 + 7 -135.1530154705 8.52E-06 + 8 -135.1530158129 3.07E-06 + 9 -135.1530158490 9.07E-07 + 10 -135.1530158531 1.07E-07 + 11 -135.1530158532 2.57E-08 + 12 -135.1530158532 5.39E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.49 s + SCF energy in the final basis set = -135.1530158532 + Total energy in the final basis set = -135.1530158532 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.863 0.951 0.970 1.005 1.027 1.059 1.094 1.103 + 1.127 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.330 1.345 1.359 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.755 1.868 1.876 + 2.250 2.287 2.300 2.332 2.420 2.440 2.482 2.552 + 2.607 2.665 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.106 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.492 + 3.505 3.532 3.555 3.636 3.641 3.648 3.688 3.738 + 3.775 3.782 3.820 3.822 3.846 3.894 3.896 3.924 + 3.930 3.960 3.993 4.021 4.046 4.080 4.124 4.128 + 4.150 4.192 4.203 4.253 4.273 4.308 4.324 4.361 + 4.368 4.473 4.488 4.696 4.710 4.758 4.765 4.815 + 4.833 4.875 4.878 4.935 4.965 5.036 5.100 5.130 + 5.195 5.263 5.264 5.311 5.318 5.355 5.384 5.455 + 5.531 5.564 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.066 6.146 6.723 12.164 12.817 13.427 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.986 -0.824 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.514 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.863 0.951 0.970 1.005 1.027 1.059 1.094 1.103 + 1.127 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.330 1.345 1.359 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.755 1.868 1.876 + 2.250 2.287 2.300 2.332 2.420 2.440 2.482 2.552 + 2.607 2.665 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.106 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.492 + 3.505 3.532 3.555 3.636 3.641 3.648 3.688 3.738 + 3.775 3.782 3.820 3.822 3.846 3.894 3.896 3.924 + 3.930 3.960 3.993 4.021 4.046 4.080 4.124 4.128 + 4.150 4.192 4.203 4.253 4.273 4.308 4.324 4.361 + 4.368 4.473 4.488 4.696 4.710 4.758 4.765 4.815 + 4.833 4.875 4.878 4.935 4.965 5.036 5.100 5.130 + 5.195 5.263 5.264 5.311 5.318 5.355 5.384 5.455 + 5.531 5.564 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.066 6.146 6.723 12.164 12.817 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315119 0.000000 + 2 C -0.126614 0.000000 + 3 N -0.412640 0.000000 + 4 H 0.097327 0.000000 + 5 H 0.098158 0.000000 + 6 H 0.097968 0.000000 + 7 H 0.112737 0.000000 + 8 H 0.113056 0.000000 + 9 H 0.167594 0.000000 + 10 H 0.167534 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0148 Y -0.8177 Z -0.0068 + Tot 1.3033 + Quadrupole Moments (Debye-Ang) + XX -24.4330 XY 2.2028 YY -20.1276 + XZ 0.0108 YZ -0.0015 ZZ -19.2408 + Octopole Moments (Debye-Ang^2) + XXX 4.6962 XXY -2.7998 XYY -2.1954 + YYY -1.1523 XXZ -0.0480 XYZ -0.0007 + YYZ 0.0016 XZZ -2.8170 YZZ -1.4926 + ZZZ -0.0499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.5842 XXXY 9.5158 XXYY -38.5486 + XYYY 3.5808 YYYY -63.6724 XXXZ 0.0629 + XXYZ -0.0023 XYYZ -0.0141 YYYZ 0.0018 + XXZZ -34.7602 XYZZ 1.7566 YYZZ -14.5193 + XZZZ 0.0241 YZZZ -0.0051 ZZZZ -38.1966 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001448 -0.0009370 -0.0001029 -0.0000235 0.0000103 -0.0000694 + 2 0.0001006 0.0006055 0.0001313 0.0000364 0.0000090 0.0000779 + 3 -0.0003506 0.0004851 0.0000752 -0.0000148 0.0000101 -0.0000090 + 7 8 9 10 + 1 0.0006851 0.0002475 0.0001423 0.0001925 + 2 -0.0004331 -0.0001720 -0.0001669 -0.0001888 + 3 -0.0003782 0.0002694 0.0003432 -0.0004304 + Max gradient component = 9.370E-04 + RMS gradient = 3.198E-04 + Gradient time: CPU 6.06 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2264755289 -0.2641262927 0.0003953591 + 2 C -0.0439328056 0.5786353525 0.0012866053 + 3 N -1.2903531984 -0.1838454402 0.0010936734 + 4 H 2.1223492816 0.3568040598 -0.0009230487 + 5 H 1.2595330785 -0.9051548961 -0.8813113220 + 6 H 1.2614217488 -0.9041215641 0.8827801537 + 7 H -0.0479269431 1.2269638387 -0.8754063714 + 8 H -0.0512579423 1.2314891227 0.8745946068 + 9 H -1.3178422184 -0.7911803432 -0.8094769931 + 10 H -1.3144696769 -0.7970663046 0.8073250774 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153015853 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961236 0.045006 0.062985 0.070364 0.079552 0.082590 + 0.083489 0.120557 0.141945 0.159397 0.161891 0.223709 + 0.306310 0.347414 0.347445 0.347725 0.348115 0.349037 + 0.367900 0.454248 0.460464 1.044258 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000017 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000717 + Step Taken. Stepsize is 0.007842 + + Maximum Tolerance Cnvgd? + Gradient 0.000626 0.000300 NO + Displacement 0.003404 0.001200 NO + Energy change 0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009484 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2274375998 -0.2643776332 0.0008829603 + 2 C -0.0434904287 0.5781744814 0.0010845963 + 3 N -1.2905846821 -0.1834417393 0.0014107441 + 4 H 2.1232797106 0.3566172827 -0.0008780633 + 5 H 1.2605626409 -0.9058588228 -0.8805100890 + 6 H 1.2630452760 -0.9041575294 0.8834696125 + 7 H -0.0502273442 1.2268193551 -0.8753126803 + 8 H -0.0516505385 1.2316896831 0.8737579302 + 9 H -1.3200180047 -0.7891467246 -0.8104757762 + 10 H -1.3143573760 -0.7979208203 0.8069285060 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0462055212 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524845 + N ( 3) 2.519323 1.461268 + H ( 4) 1.090033 2.178069 3.456319 + H ( 5) 1.090619 2.163358 2.794284 1.764052 + H ( 6) 1.090663 2.164012 2.796155 1.763981 1.763982 + H ( 7) 2.150306 1.090348 2.072671 2.499204 2.503301 3.059259 + H ( 8) 2.153182 1.090279 2.073293 2.502211 3.060796 2.508060 + H ( 9) 2.724558 2.039049 1.013363 3.718134 2.584168 3.091099 + H ( 10) 2.719393 2.039148 1.013414 3.715220 3.080473 2.580726 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749078 + H ( 9) 2.383420 2.920476 + H ( 10) 2.920194 2.391279 1.617438 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854961409 3.49E-02 + 2 -134.9353725905 1.34E-02 + 3 -135.1006437302 4.00E-03 + 4 -135.1230978376 2.88E-03 + 5 -135.1526941617 2.93E-04 + 6 -135.1530056391 5.91E-05 + 7 -135.1530207429 8.52E-06 + 8 -135.1530210854 3.08E-06 + 9 -135.1530211218 9.06E-07 + 10 -135.1530211258 1.07E-07 + 11 -135.1530211259 2.57E-08 + 12 -135.1530211259 5.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.28 s + SCF energy in the final basis set = -135.1530211259 + Total energy in the final basis set = -135.1530211259 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.027 1.059 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.331 1.345 1.358 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.754 1.868 1.876 + 2.250 2.286 2.300 2.332 2.420 2.440 2.483 2.552 + 2.607 2.666 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.105 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.493 + 3.505 3.531 3.555 3.636 3.641 3.649 3.688 3.738 + 3.774 3.781 3.820 3.822 3.846 3.894 3.896 3.924 + 3.929 3.960 3.993 4.021 4.046 4.080 4.123 4.128 + 4.150 4.191 4.203 4.253 4.273 4.308 4.324 4.360 + 4.368 4.473 4.487 4.696 4.710 4.758 4.765 4.816 + 4.832 4.874 4.879 4.935 4.966 5.036 5.100 5.130 + 5.194 5.261 5.264 5.310 5.318 5.355 5.384 5.454 + 5.530 5.563 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.065 6.147 6.723 12.161 12.815 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.027 1.059 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.331 1.345 1.358 1.422 1.423 1.462 1.493 + 1.568 1.568 1.608 1.620 1.687 1.754 1.868 1.876 + 2.250 2.286 2.300 2.332 2.420 2.440 2.483 2.552 + 2.607 2.666 2.675 2.679 2.793 2.810 2.835 2.846 + 2.894 2.915 2.940 2.986 2.993 2.994 3.074 3.094 + 3.105 3.114 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.361 3.402 3.443 3.444 3.475 3.493 + 3.505 3.531 3.555 3.636 3.641 3.649 3.688 3.738 + 3.774 3.781 3.820 3.822 3.846 3.894 3.896 3.924 + 3.929 3.960 3.993 4.021 4.046 4.080 4.123 4.128 + 4.150 4.191 4.203 4.253 4.273 4.308 4.324 4.360 + 4.368 4.473 4.487 4.696 4.710 4.758 4.765 4.816 + 4.832 4.874 4.879 4.935 4.966 5.036 5.100 5.130 + 5.194 5.261 5.264 5.310 5.318 5.355 5.384 5.454 + 5.530 5.563 5.663 5.748 5.776 5.805 5.814 5.891 + 6.039 6.065 6.147 6.723 12.161 12.815 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315119 0.000000 + 2 C -0.126775 0.000000 + 3 N -0.412963 0.000000 + 4 H 0.097415 0.000000 + 5 H 0.098170 0.000000 + 6 H 0.098042 0.000000 + 7 H 0.112842 0.000000 + 8 H 0.113117 0.000000 + 9 H 0.167711 0.000000 + 10 H 0.167559 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0131 Y -0.8180 Z -0.0099 + Tot 1.3022 + Quadrupole Moments (Debye-Ang) + XX -24.4236 XY 2.1999 YY -20.1290 + XZ 0.0222 YZ -0.0055 ZZ -19.2422 + Octopole Moments (Debye-Ang^2) + XXX 4.6765 XXY -2.8067 XYY -2.1999 + YYY -1.1412 XXZ -0.0669 XYZ 0.0008 + YYZ 0.0017 XZZ -2.8276 YZZ -1.4937 + ZZZ -0.0636 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7038 XXXY 9.5567 XXYY -38.5730 + XYYY 3.5935 YYYY -63.6495 XXXZ 0.0816 + XXYZ -0.0011 XYYZ -0.0194 YYYZ 0.0021 + XXZZ -34.7780 XYZZ 1.7610 YYZZ -14.5176 + XZZZ 0.0210 YZZZ 0.0011 ZZZZ -38.1963 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000227 -0.0006471 -0.0001982 0.0000155 0.0000011 0.0000197 + 2 0.0000256 0.0005272 0.0003949 0.0000080 0.0000069 0.0000115 + 3 -0.0001830 0.0003846 0.0000265 -0.0000120 0.0000090 0.0000030 + 7 8 9 10 + 1 0.0003413 0.0001292 0.0001173 0.0001986 + 2 -0.0003605 -0.0001759 -0.0001884 -0.0002494 + 3 -0.0002933 0.0001481 0.0001873 -0.0002702 + Max gradient component = 6.471E-04 + RMS gradient = 2.406E-04 + Gradient time: CPU 6.10 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2274375998 -0.2643776332 0.0008829603 + 2 C -0.0434904287 0.5781744814 0.0010845963 + 3 N -1.2905846821 -0.1834417393 0.0014107441 + 4 H 2.1232797106 0.3566172827 -0.0008780633 + 5 H 1.2605626409 -0.9058588228 -0.8805100890 + 6 H 1.2630452760 -0.9041575294 0.8834696125 + 7 H -0.0502273442 1.2268193551 -0.8753126803 + 8 H -0.0516505385 1.2316896831 0.8737579302 + 9 H -1.3200180047 -0.7891467246 -0.8104757762 + 10 H -1.3143573760 -0.7979208203 0.8069285060 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153021126 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.032767 0.045079 0.070359 0.078232 0.082657 0.083504 + 0.106435 0.138920 0.159774 0.159929 0.165804 0.226371 + 0.325629 0.347416 0.347498 0.347717 0.348104 0.353210 + 0.367735 0.454154 0.462498 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000565 + Step Taken. Stepsize is 0.012819 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.007312 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012585 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2284197403 -0.2646448482 0.0013690145 + 2 C -0.0425259888 0.5774420596 0.0006705419 + 3 N -1.2902989509 -0.1836064897 0.0022491697 + 4 H 2.1239954813 0.3566879337 -0.0007620223 + 5 H 1.2618689628 -0.9068388898 -0.8795331143 + 6 H 1.2639901140 -0.9037109855 0.8844596162 + 7 H -0.0523908091 1.2268583283 -0.8750720083 + 8 H -0.0517294800 1.2322853735 0.8723329482 + 9 H -1.3234700579 -0.7861587232 -0.8119130406 + 10 H -1.3138621586 -0.7999162259 0.8065566355 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0366674879 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524603 + N ( 3) 2.520022 1.461552 + H ( 4) 1.090007 2.177740 3.456781 + H ( 5) 1.090651 2.163168 2.795383 1.764086 + H ( 6) 1.090651 2.163766 2.796648 1.764039 1.763997 + H ( 7) 2.152488 1.090304 2.071598 2.501654 2.505985 3.060741 + H ( 8) 2.153639 1.090275 2.072643 2.502548 3.061116 2.508734 + H ( 9) 2.728653 2.039735 1.013425 3.721436 2.589037 3.096199 + H ( 10) 2.719934 2.040310 1.013560 3.715960 3.080377 2.581117 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747414 + H ( 9) 2.381569 2.920295 + H ( 10) 2.920103 2.393146 1.618557 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0850066673 3.49E-02 + 2 -134.9353815597 1.34E-02 + 3 -135.1006401944 4.00E-03 + 4 -135.1230912297 2.88E-03 + 5 -135.1526970478 2.93E-04 + 6 -135.1530088437 5.91E-05 + 7 -135.1530239439 8.53E-06 + 8 -135.1530242866 3.09E-06 + 9 -135.1530243232 9.03E-07 + 10 -135.1530243272 1.07E-07 + 11 -135.1530243273 2.58E-08 + 12 -135.1530243273 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.38 s + SCF energy in the final basis set = -135.1530243273 + Total energy in the final basis set = -135.1530243273 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.439 2.483 2.551 + 2.607 2.666 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.641 3.649 3.688 3.738 + 3.773 3.781 3.820 3.821 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.150 4.191 4.202 4.254 4.273 4.308 4.324 4.359 + 4.368 4.473 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.355 5.384 5.454 + 5.529 5.561 5.663 5.748 5.777 5.805 5.814 5.890 + 6.039 6.066 6.147 6.721 12.158 12.813 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.180 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.420 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.181 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.439 2.483 2.551 + 2.607 2.666 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.149 3.220 3.231 3.234 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.641 3.649 3.688 3.738 + 3.773 3.781 3.820 3.821 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.150 4.191 4.202 4.254 4.273 4.308 4.324 4.359 + 4.368 4.473 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.355 5.384 5.454 + 5.529 5.561 5.663 5.748 5.777 5.805 5.814 5.890 + 6.039 6.066 6.147 6.721 12.158 12.813 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314866 0.000000 + 2 C -0.126926 0.000000 + 3 N -0.413684 0.000000 + 4 H 0.097448 0.000000 + 5 H 0.098176 0.000000 + 6 H 0.098071 0.000000 + 7 H 0.112967 0.000000 + 8 H 0.113145 0.000000 + 9 H 0.167957 0.000000 + 10 H 0.167713 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0095 Y -0.8172 Z -0.0155 + Tot 1.2988 + Quadrupole Moments (Debye-Ang) + XX -24.4084 XY 2.1981 YY -20.1291 + XZ 0.0389 YZ -0.0124 ZZ -19.2427 + Octopole Moments (Debye-Ang^2) + XXX 4.6208 XXY -2.8108 XYY -2.2097 + YYY -1.1134 XXZ -0.1023 XYZ 0.0048 + YYZ 0.0022 XZZ -2.8459 YZZ -1.4948 + ZZZ -0.0846 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7507 XXXY 9.5842 XXYY -38.5861 + XYYY 3.5861 YYYY -63.6230 XXXZ 0.1296 + XXYZ 0.0030 XYYZ -0.0274 YYYZ 0.0023 + XXZZ -34.7805 XYZZ 1.7620 YYZZ -14.5161 + XZZZ 0.0309 YZZZ 0.0107 ZZZZ -38.1933 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000447 0.0000016 -0.0002596 -0.0000037 -0.0000076 0.0000371 + 2 -0.0000078 0.0003205 0.0004326 0.0000120 0.0000008 -0.0000118 + 3 0.0000053 0.0001581 0.0000736 -0.0000210 -0.0000118 0.0000036 + 7 8 9 10 + 1 0.0000261 -0.0000199 0.0000491 0.0001324 + 2 -0.0002040 -0.0000906 -0.0001481 -0.0003035 + 3 -0.0001270 0.0000074 0.0000028 -0.0000909 + Max gradient component = 4.326E-04 + RMS gradient = 1.416E-04 + Gradient time: CPU 6.10 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2284197403 -0.2646448482 0.0013690145 + 2 C -0.0425259888 0.5774420596 0.0006705419 + 3 N -1.2902989509 -0.1836064897 0.0022491697 + 4 H 2.1239954813 0.3566879337 -0.0007620223 + 5 H 1.2618689628 -0.9068388898 -0.8795331143 + 6 H 1.2639901140 -0.9037109855 0.8844596162 + 7 H -0.0523908091 1.2268583283 -0.8750720083 + 8 H -0.0517294800 1.2322853735 0.8723329482 + 9 H -1.3234700579 -0.7861587232 -0.8119130406 + 10 H -1.3138621586 -0.7999162259 0.8065566355 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153024327 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.024621 0.045161 0.070381 0.078567 0.082661 0.083497 + 0.114478 0.140720 0.159769 0.159942 0.160742 0.166216 + 0.227790 0.326168 0.347445 0.347524 0.347755 0.348182 + 0.355182 0.370474 0.454217 0.472877 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003843 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.002697 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003161 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0391631368 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524473 + N ( 3) 2.519899 1.461474 + H ( 4) 1.090011 2.177641 3.456662 + H ( 5) 1.090640 2.163123 2.795502 1.764085 + H ( 6) 1.090621 2.163472 2.796212 1.764040 1.763996 + H ( 7) 2.152616 1.090325 2.071682 2.501790 2.506311 3.060686 + H ( 8) 2.153645 1.090349 2.072604 2.502394 3.061172 2.508673 + H ( 9) 2.729655 2.039834 1.013335 3.722297 2.590420 3.097264 + H ( 10) 2.719786 2.040349 1.013464 3.715814 3.080305 2.580659 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747040 + H ( 9) 2.381346 2.920343 + H ( 10) 2.920199 2.393512 1.618968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0852608144 3.49E-02 + 2 -134.9354211885 1.34E-02 + 3 -135.1006488577 4.00E-03 + 4 -135.1230947533 2.88E-03 + 5 -135.1526980728 2.92E-04 + 6 -135.1530092030 5.91E-05 + 7 -135.1530243050 8.53E-06 + 8 -135.1530246475 3.09E-06 + 9 -135.1530246841 9.03E-07 + 10 -135.1530246881 1.07E-07 + 11 -135.1530246882 2.58E-08 + 12 -135.1530246882 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.60 s + SCF energy in the final basis set = -135.1530246882 + Total energy in the final basis set = -135.1530246882 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314775 0.000000 + 2 C -0.126932 0.000000 + 3 N -0.413882 0.000000 + 4 H 0.097425 0.000000 + 5 H 0.098180 0.000000 + 6 H 0.098043 0.000000 + 7 H 0.112957 0.000000 + 8 H 0.113115 0.000000 + 9 H 0.168068 0.000000 + 10 H 0.167801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0076 Y -0.8166 Z -0.0171 + Tot 1.2971 + Quadrupole Moments (Debye-Ang) + XX -24.4039 XY 2.1981 YY -20.1297 + XZ 0.0431 YZ -0.0140 ZZ -19.2418 + Octopole Moments (Debye-Ang^2) + XXX 4.6019 XXY -2.8095 XYY -2.2117 + YYY -1.1030 XXZ -0.1134 XYZ 0.0058 + YYZ 0.0025 XZZ -2.8515 YZZ -1.4946 + ZZZ -0.0897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7267 XXXY 9.5819 XXYY -38.5839 + XYYY 3.5792 YYYY -63.6165 XXXZ 0.1486 + XXYZ 0.0058 XYYZ -0.0290 YYYZ 0.0028 + XXZZ -34.7741 XYZZ 1.7621 YYZZ -14.5159 + XZZZ 0.0364 YZZZ 0.0130 ZZZZ -38.1915 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000034 0.0000510 -0.0002151 -0.0000041 -0.0000022 0.0000209 + 2 -0.0000025 0.0001893 0.0002821 0.0000152 0.0000069 0.0000058 + 3 0.0000137 0.0001108 0.0001079 -0.0000220 -0.0000080 -0.0000061 + 7 8 9 10 + 1 0.0000256 -0.0000332 0.0000265 0.0001271 + 2 -0.0001545 -0.0000373 -0.0000724 -0.0002326 + 3 -0.0000976 0.0000050 -0.0000016 -0.0001021 + Max gradient component = 2.821E-04 + RMS gradient = 1.021E-04 + Gradient time: CPU 6.08 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153024688 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018588 0.045456 0.069773 0.078483 0.082565 0.083501 + 0.101733 0.138481 0.159890 0.159980 0.160000 0.162310 + 0.164967 0.224874 0.325003 0.346643 0.347539 0.347665 + 0.348082 0.348958 0.366812 0.453504 0.454678 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002781 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.001939 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524473 + N ( 3) 2.519899 1.461474 + H ( 4) 1.090011 2.177641 3.456662 + H ( 5) 1.090640 2.163123 2.795502 1.764085 + H ( 6) 1.090621 2.163472 2.796212 1.764040 1.763996 + H ( 7) 2.152616 1.090325 2.071682 2.501790 2.506311 3.060686 + H ( 8) 2.153645 1.090349 2.072604 2.502394 3.061172 2.508673 + H ( 9) 2.729655 2.039834 1.013335 3.722297 2.590420 3.097264 + H ( 10) 2.719786 2.040349 1.013464 3.715814 3.080305 2.580659 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747040 + H ( 9) 2.381346 2.920343 + H ( 10) 2.920199 2.393512 1.618968 + + Final energy is -135.153024688187 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090325 +H 1 1.090349 2 106.479527 +N 1 1.461474 2 107.666191 3 -115.317773 0 +H 4 1.013335 1 109.694177 2 -63.901893 0 +H 4 1.013464 1 109.729330 2 180.000000 0 +C 1 1.524473 2 109.705690 3 118.744992 0 +H 7 1.090011 1 111.721704 2 -58.391974 0 +H 7 1.090621 1 110.548108 2 -178.680256 0 +H 7 1.090640 1 110.519186 2 61.880014 0 +$end + +PES scan, value: -180.0000 energy: -135.1530246882 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524473 + N ( 3) 2.519899 1.461474 + H ( 4) 1.090011 2.177641 3.456662 + H ( 5) 1.090640 2.163123 2.795502 1.764085 + H ( 6) 1.090621 2.163472 2.796212 1.764040 1.763996 + H ( 7) 2.152616 1.090325 2.071682 2.501790 2.506311 3.060686 + H ( 8) 2.153645 1.090349 2.072604 2.502394 3.061172 2.508673 + H ( 9) 2.729655 2.039834 1.013335 3.722297 2.590420 3.097264 + H ( 10) 2.719786 2.040349 1.013464 3.715814 3.080305 2.580659 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747040 + H ( 9) 2.381346 2.920343 + H ( 10) 2.920199 2.393512 1.618968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0852608118 3.49E-02 + 2 -134.9354211858 1.34E-02 + 3 -135.1006488551 4.00E-03 + 4 -135.1230947506 2.88E-03 + 5 -135.1526980702 2.92E-04 + 6 -135.1530092004 5.91E-05 + 7 -135.1530243023 8.53E-06 + 8 -135.1530246449 3.09E-06 + 9 -135.1530246814 9.03E-07 + 10 -135.1530246854 1.07E-07 + 11 -135.1530246856 2.58E-08 + 12 -135.1530246855 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.72 s wall 24.29 s + SCF energy in the final basis set = -135.1530246855 + Total energy in the final basis set = -135.1530246855 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.505 + -0.478 -0.474 -0.422 -0.400 -0.305 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.362 0.368 0.421 0.447 + 0.468 0.484 0.502 0.513 0.527 0.535 0.552 0.587 + 0.597 0.624 0.637 0.677 0.761 0.790 0.810 0.856 + 0.864 0.951 0.970 1.006 1.026 1.058 1.094 1.103 + 1.126 1.182 1.182 1.203 1.208 1.218 1.251 1.308 + 1.320 1.332 1.345 1.358 1.422 1.424 1.461 1.493 + 1.568 1.568 1.607 1.620 1.688 1.754 1.868 1.875 + 2.250 2.286 2.300 2.332 2.419 2.440 2.483 2.551 + 2.607 2.667 2.675 2.679 2.792 2.810 2.835 2.846 + 2.894 2.915 2.940 2.987 2.993 2.994 3.075 3.093 + 3.105 3.115 3.150 3.220 3.230 3.235 3.274 3.308 + 3.318 3.336 3.360 3.402 3.442 3.444 3.475 3.493 + 3.505 3.531 3.556 3.635 3.642 3.649 3.688 3.738 + 3.773 3.781 3.820 3.822 3.846 3.894 3.896 3.925 + 3.930 3.960 3.993 4.022 4.046 4.080 4.123 4.129 + 4.151 4.191 4.202 4.254 4.274 4.308 4.324 4.359 + 4.368 4.472 4.486 4.696 4.709 4.758 4.765 4.816 + 4.831 4.874 4.879 4.935 4.967 5.035 5.100 5.131 + 5.193 5.260 5.264 5.310 5.318 5.356 5.384 5.454 + 5.529 5.561 5.664 5.749 5.777 5.805 5.814 5.891 + 6.039 6.066 6.147 6.721 12.158 12.815 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314775 0.000000 + 2 C -0.126932 0.000000 + 3 N -0.413882 0.000000 + 4 H 0.097425 0.000000 + 5 H 0.098180 0.000000 + 6 H 0.098043 0.000000 + 7 H 0.112957 0.000000 + 8 H 0.113115 0.000000 + 9 H 0.168068 0.000000 + 10 H 0.167801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.0076 Y -0.8166 Z -0.0171 + Tot 1.2971 + Quadrupole Moments (Debye-Ang) + XX -24.4039 XY 2.1981 YY -20.1297 + XZ 0.0431 YZ -0.0140 ZZ -19.2418 + Octopole Moments (Debye-Ang^2) + XXX 4.6019 XXY -2.8095 XYY -2.2117 + YYY -1.1030 XXZ -0.1134 XYZ 0.0058 + YYZ 0.0025 XZZ -2.8515 YZZ -1.4946 + ZZZ -0.0897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.7267 XXXY 9.5819 XXYY -38.5839 + XYYY 3.5792 YYYY -63.6165 XXXZ 0.1486 + XXYZ 0.0058 XYYZ -0.0290 YYYZ 0.0028 + XXZZ -34.7741 XYZZ 1.7621 YYZZ -14.5159 + XZZZ 0.0364 YZZZ 0.0130 ZZZZ -38.1915 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000034 0.0000510 -0.0002151 -0.0000041 -0.0000022 0.0000209 + 2 -0.0000025 0.0001893 0.0002821 0.0000152 0.0000069 0.0000058 + 3 0.0000137 0.0001108 0.0001079 -0.0000220 -0.0000080 -0.0000061 + 7 8 9 10 + 1 0.0000256 -0.0000332 0.0000265 0.0001271 + 2 -0.0001545 -0.0000373 -0.0000724 -0.0002326 + 3 -0.0000976 0.0000050 -0.0000016 -0.0001021 + Max gradient component = 2.821E-04 + RMS gradient = 1.021E-04 + Gradient time: CPU 6.18 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2285224973 -0.2646625498 0.0014159607 + 2 C -0.0424260805 0.5771839388 0.0005496159 + 3 N -1.2900818771 -0.1839058066 0.0025218273 + 4 H 2.1240315604 0.3567740371 -0.0006125512 + 5 H 1.2622229366 -0.9069715919 -0.8793786716 + 6 H 1.2639035916 -0.9035403500 0.8846130933 + 7 H -0.0525094437 1.2268168963 -0.8750553558 + 8 H -0.0516828880 1.2324640364 0.8719755684 + 9 H -1.3244714144 -0.7853911491 -0.8122664824 + 10 H -1.3135120291 -0.8003699284 0.8065947359 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.153024686 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -180.000 -170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057261 0.070418 0.079395 0.082518 + 0.083531 0.105692 0.137276 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219809 0.299398 0.347388 0.347410 + 0.347723 0.347751 0.348114 0.367804 0.453973 0.454187 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01560555 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01442388 + Step Taken. Stepsize is 0.171948 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171945 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241546 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2543930145 -0.2705540490 -0.0023651048 + 2 C -0.0264047326 0.5561246196 -0.0126170543 + 3 N -1.2818389199 -0.1919019074 -0.0083695152 + 4 H 2.1423961692 0.3614631845 0.0091142912 + 5 H 1.3055177231 -0.9073396886 -0.8863221429 + 6 H 1.2875618381 -0.9140229732 0.8775739574 + 7 H -0.0950107899 1.2503001973 -0.8506228472 + 8 H -0.0605878678 1.2124074572 0.8574686264 + 9 H -1.3484770626 -0.7991857614 -0.8167728718 + 10 H -1.3735525191 -0.7488935462 0.8332704017 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8394547898 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524449 + N ( 3) 2.537458 1.461395 + H ( 4) 1.090012 2.177628 3.468704 + H ( 5) 1.090637 2.163124 2.824370 1.764095 + H ( 6) 1.090617 2.163396 2.812148 1.764038 1.764000 + H ( 7) 2.203050 1.090340 2.048877 2.556398 2.572579 3.095556 + H ( 8) 2.160478 1.090378 2.052612 2.509372 3.066004 2.517860 + H ( 9) 2.778065 2.057039 1.013287 3.770330 2.657108 3.135714 + H ( 10) 2.798784 2.057524 1.013414 3.778097 3.187400 2.666601 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.708858 + H ( 9) 2.402648 2.916891 + H ( 10) 2.909801 2.360331 1.651000 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17763 function pairs ( 22232 Cartesian) + Smallest overlap matrix eigenvalue = 9.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0783534027 3.48E-02 + 2 -134.9349063001 1.34E-02 + 3 -135.0996037713 4.00E-03 + 4 -135.1219125256 2.88E-03 + 5 -135.1516024382 2.89E-04 + 6 -135.1519062012 5.87E-05 + 7 -135.1519211329 8.62E-06 + 8 -135.1519214746 3.21E-06 + 9 -135.1519215148 8.56E-07 + 10 -135.1519215186 1.08E-07 + 11 -135.1519215187 2.80E-08 + 12 -135.1519215187 6.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 25.14 s + SCF energy in the final basis set = -135.1519215187 + Total energy in the final basis set = -135.1519215187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.152 0.161 0.178 0.215 + 0.259 0.291 0.302 0.358 0.363 0.369 0.428 0.449 + 0.472 0.485 0.503 0.511 0.529 0.534 0.551 0.586 + 0.596 0.628 0.642 0.674 0.756 0.785 0.818 0.853 + 0.866 0.950 0.970 1.014 1.018 1.050 1.097 1.102 + 1.114 1.174 1.182 1.204 1.211 1.217 1.258 1.308 + 1.324 1.343 1.354 1.360 1.425 1.431 1.453 1.495 + 1.572 1.573 1.606 1.621 1.704 1.742 1.856 1.873 + 2.257 2.280 2.292 2.329 2.412 2.436 2.499 2.549 + 2.605 2.667 2.672 2.681 2.785 2.821 2.832 2.847 + 2.891 2.912 2.937 2.981 2.997 3.014 3.079 3.087 + 3.101 3.115 3.158 3.214 3.226 3.242 3.274 3.305 + 3.309 3.332 3.349 3.402 3.438 3.441 3.475 3.505 + 3.506 3.533 3.558 3.616 3.657 3.667 3.682 3.728 + 3.760 3.762 3.823 3.826 3.855 3.886 3.905 3.925 + 3.939 3.964 3.990 4.030 4.058 4.075 4.131 4.144 + 4.149 4.185 4.191 4.274 4.277 4.308 4.323 4.347 + 4.378 4.446 4.470 4.688 4.709 4.755 4.769 4.799 + 4.829 4.870 4.883 4.930 4.982 5.025 5.100 5.142 + 5.173 5.234 5.266 5.306 5.323 5.361 5.385 5.440 + 5.507 5.549 5.684 5.758 5.788 5.805 5.809 5.893 + 6.029 6.108 6.168 6.689 12.086 12.870 13.398 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.570 -0.505 + -0.479 -0.473 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.119 0.152 0.161 0.178 0.215 + 0.259 0.291 0.302 0.358 0.363 0.369 0.428 0.449 + 0.472 0.485 0.503 0.511 0.529 0.534 0.551 0.586 + 0.596 0.628 0.642 0.674 0.756 0.785 0.818 0.853 + 0.866 0.950 0.970 1.014 1.018 1.050 1.097 1.102 + 1.114 1.174 1.182 1.204 1.211 1.217 1.258 1.308 + 1.324 1.343 1.354 1.360 1.425 1.431 1.453 1.495 + 1.572 1.573 1.606 1.621 1.704 1.742 1.856 1.873 + 2.257 2.280 2.292 2.329 2.412 2.436 2.499 2.549 + 2.605 2.667 2.672 2.681 2.785 2.821 2.832 2.847 + 2.891 2.912 2.937 2.981 2.997 3.014 3.079 3.087 + 3.101 3.115 3.158 3.214 3.226 3.242 3.274 3.305 + 3.309 3.332 3.349 3.402 3.438 3.441 3.475 3.505 + 3.506 3.533 3.558 3.616 3.657 3.667 3.682 3.728 + 3.760 3.762 3.823 3.826 3.855 3.886 3.905 3.925 + 3.939 3.964 3.990 4.030 4.058 4.075 4.131 4.144 + 4.149 4.185 4.191 4.274 4.277 4.308 4.323 4.347 + 4.378 4.446 4.470 4.688 4.709 4.755 4.769 4.799 + 4.829 4.870 4.883 4.930 4.982 5.025 5.100 5.142 + 5.173 5.234 5.266 5.306 5.323 5.361 5.385 5.440 + 5.507 5.549 5.684 5.758 5.788 5.805 5.809 5.893 + 6.029 6.108 6.168 6.689 12.086 12.870 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309423 0.000000 + 2 C -0.131128 0.000000 + 3 N -0.431456 0.000000 + 4 H 0.097850 0.000000 + 5 H 0.097621 0.000000 + 6 H 0.099120 0.000000 + 7 H 0.116389 0.000000 + 8 H 0.112532 0.000000 + 9 H 0.173897 0.000000 + 10 H 0.174598 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8703 Y -0.7843 Z 0.0539 + Tot 1.1728 + Quadrupole Moments (Debye-Ang) + XX -23.9507 XY 2.1525 YY -20.1960 + XZ -0.0754 YZ 0.0227 ZZ -19.2238 + Octopole Moments (Debye-Ang^2) + XXX 3.0019 XXY -2.8824 XYY -2.4244 + YYY -0.3474 XXZ 0.3865 XYZ -0.0029 + YYZ -0.0181 XZZ -3.3623 YZZ -1.5056 + ZZZ 0.4133 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.8890 XXXY 10.2989 XXYY -38.9424 + XYYY 3.4159 YYYY -62.8877 XXXZ -0.5261 + XXYZ 0.0431 XYYZ 0.1404 YYYZ 0.0111 + XXZZ -34.7837 XYZZ 1.8395 YYZZ -14.4876 + XZZZ -0.2181 YZZZ 0.0756 ZZZZ -38.0978 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016507 0.0090049 0.0004042 0.0001620 -0.0001021 0.0007120 + 2 -0.0014140 -0.0051688 -0.0008608 -0.0000878 0.0001741 -0.0004855 + 3 0.0033729 -0.0049183 -0.0002951 0.0001311 -0.0001155 0.0000934 + 7 8 9 10 + 1 -0.0068091 -0.0026305 -0.0009612 -0.0014309 + 2 0.0032718 0.0014291 0.0013489 0.0017930 + 3 0.0041180 -0.0027474 -0.0031786 0.0035394 + Max gradient component = 9.005E-03 + RMS gradient = 3.006E-03 + Gradient time: CPU 6.06 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2543930145 -0.2705540490 -0.0023651048 + 2 C -0.0264047326 0.5561246196 -0.0126170543 + 3 N -1.2818389199 -0.1919019074 -0.0083695152 + 4 H 2.1423961692 0.3614631845 0.0091142912 + 5 H 1.3055177231 -0.9073396886 -0.8863221429 + 6 H 1.2875618381 -0.9140229732 0.8775739574 + 7 H -0.0950107899 1.2503001973 -0.8506228472 + 8 H -0.0605878678 1.2124074572 0.8574686264 + 9 H -1.3484770626 -0.7991857614 -0.8167728718 + 10 H -1.3735525191 -0.7488935462 0.8332704017 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151921519 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.148 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.963194 0.045006 0.062063 0.070418 0.080082 0.082566 + 0.083538 0.122857 0.143124 0.160000 0.162633 0.225311 + 0.304116 0.347388 0.347426 0.347745 0.348112 0.348809 + 0.367924 0.454096 0.457547 1.042243 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003174 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071110 + Step Taken. Stepsize is 0.074834 + + Maximum Tolerance Cnvgd? + Gradient 0.005842 0.000300 NO + Displacement 0.028082 0.001200 NO + Energy change 0.001103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090811 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2452040016 -0.2670083671 -0.0069042133 + 2 C -0.0303289509 0.5607966318 -0.0106768120 + 3 N -1.2787496184 -0.1977836635 -0.0105295971 + 4 H 2.1345539706 0.3628733533 0.0088266512 + 5 H 1.2959654725 -0.9004058326 -0.8932937704 + 6 H 1.2721536019 -0.9132192901 0.8707474842 + 7 H -0.0711749893 1.2538900023 -0.8523243041 + 8 H -0.0556951148 1.2117119738 0.8654146418 + 9 H -1.3306363679 -0.8196889306 -0.8069625465 + 10 H -1.3772951522 -0.7427683445 0.8360602067 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9705713312 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520612 + N ( 3) 2.524905 1.460821 + H ( 4) 1.089927 2.173999 3.459097 + H ( 5) 1.090622 2.161754 2.811069 1.764349 + H ( 6) 1.090224 2.155480 2.792061 1.764952 1.764248 + H ( 7) 2.181908 1.091062 2.067417 2.529967 2.551812 3.077316 + H ( 8) 2.154041 1.091728 2.061509 2.500292 3.062855 2.505702 + H ( 9) 2.753271 2.056845 1.011812 3.751201 2.629260 3.098060 + H ( 10) 2.795432 2.056833 1.011649 3.773572 3.187764 2.655153 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718326 + H ( 9) 2.426526 2.923852 + H ( 10) 2.922882 2.359551 1.645484 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17763 function pairs ( 22232 Cartesian) + Smallest overlap matrix eigenvalue = 8.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853670174 3.49E-02 + 2 -134.9359091727 1.34E-02 + 3 -135.1001516596 4.00E-03 + 4 -135.1223935469 2.88E-03 + 5 -135.1520966192 2.85E-04 + 6 -135.1523904035 5.91E-05 + 7 -135.1524055275 8.57E-06 + 8 -135.1524058684 3.11E-06 + 9 -135.1524059061 8.68E-07 + 10 -135.1524059099 1.10E-07 + 11 -135.1524059100 2.88E-08 + 12 -135.1524059101 6.50E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.98 s wall 26.80 s + SCF energy in the final basis set = -135.1524059101 + Total energy in the final basis set = -135.1524059101 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.480 -0.472 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.161 0.178 0.216 + 0.260 0.291 0.303 0.358 0.363 0.369 0.428 0.449 + 0.470 0.484 0.503 0.512 0.529 0.535 0.553 0.586 + 0.596 0.627 0.642 0.676 0.755 0.789 0.819 0.855 + 0.864 0.950 0.971 1.012 1.021 1.052 1.097 1.103 + 1.118 1.177 1.183 1.204 1.209 1.219 1.253 1.306 + 1.323 1.341 1.349 1.362 1.421 1.432 1.456 1.495 + 1.570 1.572 1.606 1.622 1.699 1.746 1.864 1.874 + 2.254 2.284 2.295 2.330 2.416 2.440 2.499 2.549 + 2.607 2.668 2.674 2.678 2.787 2.821 2.833 2.847 + 2.890 2.913 2.938 2.985 2.998 3.018 3.081 3.087 + 3.103 3.114 3.158 3.211 3.227 3.240 3.271 3.307 + 3.311 3.331 3.352 3.401 3.437 3.442 3.478 3.505 + 3.508 3.534 3.559 3.620 3.655 3.668 3.683 3.733 + 3.766 3.772 3.824 3.827 3.856 3.889 3.903 3.928 + 3.938 3.961 3.992 4.029 4.052 4.076 4.132 4.147 + 4.151 4.191 4.195 4.271 4.276 4.311 4.326 4.350 + 4.373 4.446 4.474 4.694 4.702 4.756 4.768 4.809 + 4.827 4.875 4.885 4.923 4.977 5.022 5.099 5.142 + 5.179 5.250 5.268 5.309 5.326 5.367 5.392 5.447 + 5.516 5.551 5.687 5.754 5.785 5.807 5.812 5.900 + 6.028 6.105 6.160 6.695 12.108 12.895 13.433 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.480 -0.472 -0.423 -0.396 -0.301 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.161 0.178 0.216 + 0.260 0.291 0.303 0.358 0.363 0.369 0.428 0.449 + 0.470 0.484 0.503 0.512 0.529 0.535 0.553 0.586 + 0.596 0.627 0.642 0.676 0.755 0.789 0.819 0.855 + 0.864 0.950 0.971 1.012 1.021 1.052 1.097 1.103 + 1.118 1.177 1.183 1.204 1.209 1.219 1.253 1.306 + 1.323 1.341 1.349 1.362 1.421 1.432 1.456 1.495 + 1.570 1.572 1.606 1.622 1.699 1.746 1.864 1.874 + 2.254 2.284 2.295 2.330 2.416 2.440 2.499 2.549 + 2.607 2.668 2.674 2.678 2.787 2.821 2.833 2.847 + 2.890 2.913 2.938 2.985 2.998 3.018 3.081 3.087 + 3.103 3.114 3.158 3.211 3.227 3.240 3.271 3.307 + 3.311 3.331 3.352 3.401 3.437 3.442 3.478 3.505 + 3.508 3.534 3.559 3.620 3.655 3.668 3.683 3.733 + 3.766 3.772 3.824 3.827 3.856 3.889 3.903 3.928 + 3.938 3.961 3.992 4.029 4.052 4.076 4.132 4.147 + 4.151 4.191 4.195 4.271 4.276 4.311 4.326 4.350 + 4.373 4.446 4.474 4.694 4.702 4.756 4.768 4.809 + 4.827 4.875 4.885 4.923 4.977 5.022 5.099 5.142 + 5.179 5.250 5.268 5.309 5.326 5.367 5.392 5.447 + 5.516 5.551 5.687 5.754 5.785 5.807 5.812 5.900 + 6.028 6.105 6.160 6.695 12.108 12.895 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309529 0.000000 + 2 C -0.128026 0.000000 + 3 N -0.429643 0.000000 + 4 H 0.096913 0.000000 + 5 H 0.097489 0.000000 + 6 H 0.098363 0.000000 + 7 H 0.114664 0.000000 + 8 H 0.111600 0.000000 + 9 H 0.173209 0.000000 + 10 H 0.174961 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8764 Y -0.7797 Z 0.0805 + Tot 1.1758 + Quadrupole Moments (Debye-Ang) + XX -24.0178 XY 2.1908 YY -20.1692 + XZ -0.1800 YZ 0.0599 ZZ -19.2164 + Octopole Moments (Debye-Ang^2) + XXX 3.1095 XXY -2.8409 XYY -2.4016 + YYY -0.4438 XXZ 0.5605 XYZ -0.0180 + YYZ -0.0308 XZZ -3.2740 YZZ -1.4877 + ZZZ 0.5249 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.5879 XXXY 9.8440 XXYY -38.6899 + XYYY 3.2353 YYYY -63.1307 XXXZ -0.6904 + XXYZ 0.0356 XYYZ 0.1960 YYYZ 0.0067 + XXZZ -34.6061 XYZZ 1.7790 YYZZ -14.5048 + XZZZ -0.1708 YZZZ 0.0187 ZZZZ -38.1075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003434 0.0065792 0.0011680 -0.0001178 0.0000506 -0.0000924 + 2 -0.0001841 -0.0045083 -0.0039731 0.0000510 0.0001052 0.0000256 + 3 0.0018027 -0.0040725 0.0005430 0.0001108 -0.0000842 -0.0000036 + 7 8 9 10 + 1 -0.0032659 -0.0012697 -0.0010080 -0.0017006 + 2 0.0032130 0.0017246 0.0014815 0.0020645 + 3 0.0029472 -0.0014012 -0.0016947 0.0018524 + Max gradient component = 6.579E-03 + RMS gradient = 2.266E-03 + Gradient time: CPU 6.00 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2452040016 -0.2670083671 -0.0069042133 + 2 C -0.0303289509 0.5607966318 -0.0106768120 + 3 N -1.2787496184 -0.1977836635 -0.0105295971 + 4 H 2.1345539706 0.3628733533 0.0088266512 + 5 H 1.2959654725 -0.9004058326 -0.8932937704 + 6 H 1.2721536019 -0.9132192901 0.8707474842 + 7 H -0.0711749893 1.2538900023 -0.8523243041 + 8 H -0.0556951148 1.2117119738 0.8654146418 + 9 H -1.3306363679 -0.8196889306 -0.8069625465 + 10 H -1.3772951522 -0.7427683445 0.8360602067 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152405910 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953773 0.035738 0.045064 0.070417 0.078034 0.082624 + 0.083527 0.107633 0.137496 0.159907 0.160000 0.166494 + 0.229624 0.321768 0.347385 0.347435 0.347734 0.348089 + 0.351028 0.377214 0.454053 0.459273 1.056208 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00049808 + Step Taken. Stepsize is 0.113463 + + Maximum Tolerance Cnvgd? + Gradient 0.001772 0.000300 NO + Displacement 0.060737 0.001200 NO + Energy change -0.000484 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.113171 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2365226692 -0.2639751061 -0.0112017234 + 2 C -0.0391574283 0.5665073559 -0.0059553256 + 3 N -1.2796373803 -0.1970961836 -0.0173488161 + 4 H 2.1280710564 0.3630710959 0.0073648326 + 5 H 1.2843202789 -0.8913069836 -0.9019283644 + 6 H 1.2648869853 -0.9175073446 0.8611409804 + 7 H -0.0500031937 1.2518586974 -0.8552042175 + 8 H -0.0563768914 1.2062954077 0.8786029399 + 9 H -1.3002492826 -0.8449248194 -0.7931561321 + 10 H -1.3843799604 -0.7245245869 0.8380435667 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0849365780 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522199 + N ( 3) 2.517056 1.456712 + H ( 4) 1.090133 2.176797 3.453531 + H ( 5) 1.090515 2.163235 2.799694 1.764141 + H ( 6) 1.090363 2.157472 2.786636 1.764625 1.763371 + H ( 7) 2.159917 1.091351 2.076890 2.505589 2.525027 3.062830 + H ( 8) 2.150590 1.091819 2.066060 2.498379 3.060669 2.501316 + H ( 9) 2.717382 2.049922 1.010932 3.722025 2.587273 3.053177 + H ( 10) 2.793287 2.046637 1.010370 3.769642 3.190185 2.656387 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734417 + H ( 9) 2.442021 2.923953 + H ( 10) 2.924678 2.343780 1.637799 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.70E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0920429722 3.50E-02 + 2 -134.9363963278 1.34E-02 + 3 -135.1005201134 3.99E-03 + 4 -135.1227757122 2.88E-03 + 5 -135.1523988936 2.82E-04 + 6 -135.1526863275 5.92E-05 + 7 -135.1527014843 8.48E-06 + 8 -135.1527018219 2.99E-06 + 9 -135.1527018565 8.86E-07 + 10 -135.1527018604 1.12E-07 + 11 -135.1527018605 2.99E-08 + 12 -135.1527018605 7.10E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.75 s + SCF energy in the final basis set = -135.1527018605 + Total energy in the final basis set = -135.1527018605 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.572 -0.507 + -0.480 -0.471 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.152 0.160 0.178 0.216 + 0.260 0.291 0.304 0.358 0.362 0.369 0.427 0.449 + 0.469 0.483 0.503 0.513 0.529 0.535 0.553 0.586 + 0.596 0.626 0.641 0.676 0.755 0.792 0.817 0.855 + 0.865 0.952 0.970 1.009 1.025 1.054 1.097 1.105 + 1.123 1.179 1.184 1.203 1.207 1.220 1.251 1.305 + 1.322 1.340 1.344 1.365 1.416 1.434 1.460 1.495 + 1.569 1.570 1.606 1.621 1.695 1.750 1.869 1.875 + 2.252 2.287 2.297 2.333 2.419 2.442 2.495 2.551 + 2.607 2.668 2.671 2.679 2.791 2.818 2.834 2.850 + 2.890 2.916 2.939 2.989 2.997 3.014 3.081 3.091 + 3.105 3.112 3.155 3.212 3.226 3.238 3.269 3.308 + 3.315 3.332 3.359 3.400 3.436 3.446 3.479 3.502 + 3.507 3.534 3.558 3.626 3.650 3.668 3.686 3.736 + 3.770 3.781 3.824 3.826 3.856 3.890 3.904 3.931 + 3.932 3.959 3.996 4.028 4.047 4.080 4.129 4.144 + 4.153 4.194 4.199 4.264 4.273 4.315 4.330 4.350 + 4.371 4.450 4.479 4.696 4.705 4.756 4.767 4.820 + 4.826 4.875 4.886 4.921 4.973 5.025 5.100 5.140 + 5.189 5.261 5.269 5.312 5.325 5.366 5.394 5.453 + 5.523 5.550 5.691 5.756 5.779 5.808 5.815 5.904 + 6.032 6.097 6.161 6.704 12.134 12.921 13.443 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.572 -0.507 + -0.480 -0.471 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.152 0.160 0.178 0.216 + 0.260 0.291 0.304 0.358 0.362 0.369 0.427 0.449 + 0.469 0.483 0.503 0.513 0.529 0.535 0.553 0.586 + 0.596 0.626 0.641 0.676 0.755 0.792 0.817 0.855 + 0.865 0.952 0.970 1.009 1.025 1.054 1.097 1.105 + 1.123 1.179 1.184 1.203 1.207 1.220 1.251 1.305 + 1.322 1.340 1.344 1.365 1.416 1.434 1.460 1.495 + 1.569 1.570 1.606 1.621 1.695 1.750 1.869 1.875 + 2.252 2.287 2.297 2.333 2.419 2.442 2.495 2.551 + 2.607 2.668 2.671 2.679 2.791 2.818 2.834 2.850 + 2.890 2.916 2.939 2.989 2.997 3.014 3.081 3.091 + 3.105 3.112 3.155 3.212 3.226 3.238 3.269 3.308 + 3.315 3.332 3.359 3.400 3.436 3.446 3.479 3.502 + 3.507 3.534 3.558 3.626 3.650 3.668 3.686 3.736 + 3.770 3.781 3.824 3.826 3.856 3.890 3.904 3.931 + 3.932 3.959 3.996 4.028 4.047 4.080 4.129 4.144 + 4.153 4.194 4.199 4.264 4.273 4.315 4.330 4.350 + 4.371 4.450 4.479 4.696 4.705 4.756 4.767 4.820 + 4.826 4.875 4.886 4.921 4.973 5.025 5.100 5.140 + 5.189 5.261 5.269 5.312 5.325 5.366 5.394 5.453 + 5.523 5.550 5.691 5.756 5.779 5.808 5.815 5.904 + 6.032 6.097 6.161 6.704 12.134 12.921 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.311804 0.000000 + 2 C -0.125576 0.000000 + 3 N -0.423659 0.000000 + 4 H 0.096568 0.000000 + 5 H 0.097330 0.000000 + 6 H 0.097983 0.000000 + 7 H 0.112711 0.000000 + 8 H 0.111020 0.000000 + 9 H 0.171362 0.000000 + 10 H 0.174066 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8961 Y -0.7879 Z 0.1284 + Tot 1.2001 + Quadrupole Moments (Debye-Ang) + XX -24.1252 XY 2.2048 YY -20.1689 + XZ -0.3333 YZ 0.1211 ZZ -19.2176 + Octopole Moments (Debye-Ang^2) + XXX 3.4910 XXY -2.7925 XYY -2.3241 + YYY -0.7040 XXZ 0.8743 XYZ -0.0546 + YYZ -0.0409 XZZ -3.1212 YZZ -1.4637 + ZZZ 0.6845 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.8881 XXXY 9.5669 XXYY -38.5455 + XYYY 3.2965 YYYY -63.3154 XXXZ -1.1146 + XXYZ -0.0110 XYYZ 0.2651 YYYZ 0.0023 + XXZZ -34.5670 XYZZ 1.7545 YYZZ -14.5216 + XZZZ -0.2401 YZZZ -0.0730 ZZZZ -38.1436 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007494 0.0001804 0.0025963 0.0000513 0.0001757 -0.0002809 + 2 0.0005465 -0.0032351 -0.0042098 -0.0000019 0.0000115 0.0001730 + 3 -0.0000221 -0.0018998 0.0004471 0.0001827 0.0000909 -0.0000666 + 7 8 9 10 + 1 -0.0002708 -0.0000839 -0.0005325 -0.0010864 + 2 0.0018079 0.0009537 0.0014705 0.0024837 + 3 0.0012609 -0.0000109 -0.0002172 0.0002349 + Max gradient component = 4.210E-03 + RMS gradient = 1.361E-03 + Gradient time: CPU 6.12 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2365226692 -0.2639751061 -0.0112017234 + 2 C -0.0391574283 0.5665073559 -0.0059553256 + 3 N -1.2796373803 -0.1970961836 -0.0173488161 + 4 H 2.1280710564 0.3630710959 0.0073648326 + 5 H 1.2843202789 -0.8913069836 -0.9019283644 + 6 H 1.2648869853 -0.9175073446 0.8611409804 + 7 H -0.0500031937 1.2518586974 -0.8552042175 + 8 H -0.0563768914 1.2062954077 0.8786029399 + 9 H -1.3002492826 -0.8449248194 -0.7931561321 + 10 H -1.3843799604 -0.7245245869 0.8380435667 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152701861 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942112 0.024592 0.045089 0.070517 0.078664 0.082645 + 0.083555 0.115782 0.140277 0.159937 0.160000 0.161020 + 0.167183 0.231072 0.324284 0.347396 0.347434 0.347721 + 0.348148 0.355715 0.380520 0.454107 0.468811 1.076031 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000047 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007551 + Step Taken. Stepsize is 0.049112 + + Maximum Tolerance Cnvgd? + Gradient 0.001502 0.000300 NO + Displacement 0.032475 0.001200 NO + Energy change -0.000296 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.042765 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2350751598 -0.2637722860 -0.0117617211 + 2 C -0.0410273002 0.5695901562 -0.0039148388 + 3 N -1.2821023922 -0.1942659268 -0.0211756830 + 4 H 2.1270304882 0.3626288743 0.0058866817 + 5 H 1.2795865341 -0.8884753370 -0.9045807614 + 6 H 1.2661754781 -0.9203917780 0.8585457231 + 7 H -0.0467007679 1.2515620772 -0.8557363386 + 8 H -0.0566323196 1.2043594372 0.8832484334 + 9 H -1.2875149723 -0.8549299456 -0.7874568150 + 10 H -1.3898930548 -0.7179077388 0.8373030603 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0570918545 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524136 + N ( 3) 2.518155 1.457409 + H ( 4) 1.090080 2.177936 3.454425 + H ( 5) 1.090578 2.163602 2.797245 1.764192 + H ( 6) 1.090666 2.161634 2.791933 1.764721 1.763466 + H ( 7) 2.156729 1.091200 2.076807 2.501540 2.518171 3.062644 + H ( 8) 2.150573 1.090979 2.067828 2.499331 3.059701 2.502998 + H ( 9) 2.704557 2.048640 1.011777 3.710925 2.569991 3.038905 + H ( 10) 2.795999 2.045663 1.011338 3.771944 3.192080 2.663860 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739654 + H ( 9) 2.445729 2.923525 + H ( 10) 2.923929 2.339830 1.633738 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.65E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0890589158 3.49E-02 + 2 -134.9360276511 1.34E-02 + 3 -135.1005114924 4.00E-03 + 4 -135.1228111135 2.88E-03 + 5 -135.1524446641 2.85E-04 + 6 -135.1527383994 5.91E-05 + 7 -135.1527535148 8.48E-06 + 8 -135.1527538533 2.99E-06 + 9 -135.1527538878 8.94E-07 + 10 -135.1527538917 1.13E-07 + 11 -135.1527538919 3.06E-08 + 12 -135.1527538919 7.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 26.11 s + SCF energy in the final basis set = -135.1527538919 + Total energy in the final basis set = -135.1527538919 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.481 -0.471 -0.422 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.369 0.425 0.448 + 0.469 0.483 0.503 0.513 0.528 0.535 0.553 0.586 + 0.596 0.625 0.640 0.675 0.756 0.794 0.815 0.854 + 0.866 0.953 0.969 1.008 1.025 1.054 1.097 1.105 + 1.124 1.179 1.184 1.203 1.205 1.219 1.250 1.305 + 1.322 1.338 1.343 1.365 1.414 1.435 1.461 1.495 + 1.568 1.570 1.606 1.621 1.693 1.751 1.868 1.875 + 2.251 2.287 2.297 2.334 2.420 2.442 2.492 2.551 + 2.606 2.666 2.671 2.679 2.792 2.815 2.834 2.849 + 2.891 2.916 2.939 2.990 2.996 3.011 3.079 3.092 + 3.105 3.112 3.153 3.212 3.225 3.236 3.270 3.308 + 3.316 3.331 3.360 3.400 3.436 3.446 3.477 3.500 + 3.506 3.532 3.556 3.627 3.646 3.666 3.688 3.736 + 3.770 3.782 3.822 3.826 3.855 3.889 3.904 3.928 + 3.932 3.959 3.996 4.027 4.045 4.081 4.126 4.140 + 4.152 4.193 4.200 4.259 4.271 4.314 4.328 4.349 + 4.370 4.452 4.481 4.695 4.708 4.755 4.766 4.818 + 4.829 4.873 4.886 4.924 4.973 5.027 5.099 5.137 + 5.191 5.261 5.269 5.311 5.323 5.363 5.391 5.453 + 5.523 5.550 5.685 5.754 5.775 5.807 5.815 5.899 + 6.032 6.087 6.157 6.708 12.135 12.896 13.431 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.481 -0.471 -0.422 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.369 0.425 0.448 + 0.469 0.483 0.503 0.513 0.528 0.535 0.553 0.586 + 0.596 0.625 0.640 0.675 0.756 0.794 0.815 0.854 + 0.866 0.953 0.969 1.008 1.025 1.054 1.097 1.105 + 1.124 1.179 1.184 1.203 1.205 1.219 1.250 1.305 + 1.322 1.338 1.343 1.365 1.414 1.435 1.461 1.495 + 1.568 1.570 1.606 1.621 1.693 1.751 1.868 1.875 + 2.251 2.287 2.297 2.334 2.420 2.442 2.492 2.551 + 2.606 2.666 2.671 2.679 2.792 2.815 2.834 2.849 + 2.891 2.916 2.939 2.990 2.996 3.011 3.079 3.092 + 3.105 3.112 3.153 3.212 3.225 3.236 3.270 3.308 + 3.316 3.331 3.360 3.400 3.436 3.446 3.477 3.500 + 3.506 3.532 3.556 3.627 3.646 3.666 3.688 3.736 + 3.770 3.782 3.822 3.826 3.855 3.889 3.904 3.928 + 3.932 3.959 3.996 4.027 4.045 4.081 4.126 4.140 + 4.152 4.193 4.200 4.259 4.271 4.314 4.328 4.349 + 4.370 4.452 4.481 4.695 4.708 4.755 4.766 4.818 + 4.829 4.873 4.886 4.924 4.973 5.027 5.099 5.137 + 5.191 5.261 5.269 5.311 5.323 5.363 5.391 5.453 + 5.523 5.550 5.685 5.754 5.775 5.807 5.815 5.899 + 6.032 6.087 6.157 6.708 12.135 12.896 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313000 0.000000 + 2 C -0.125249 0.000000 + 3 N -0.421261 0.000000 + 4 H 0.096802 0.000000 + 5 H 0.097259 0.000000 + 6 H 0.098314 0.000000 + 7 H 0.112512 0.000000 + 8 H 0.111251 0.000000 + 9 H 0.170207 0.000000 + 10 H 0.173165 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9155 Y -0.7936 Z 0.1504 + Tot 1.2209 + Quadrupole Moments (Debye-Ang) + XX -24.1759 XY 2.2037 YY -20.1601 + XZ -0.3929 YZ 0.1404 ZZ -19.2316 + Octopole Moments (Debye-Ang^2) + XXX 3.6939 XXY -2.7926 XYY -2.2957 + YYY -0.8327 XXZ 1.0229 XYZ -0.0673 + YYZ -0.0419 XZZ -3.0445 YZZ -1.4574 + ZZZ 0.7467 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.1126 XXXY 9.5605 XXYY -38.5693 + XYYY 3.3763 YYYY -63.3939 XXXZ -1.3691 + XXYZ -0.0509 XYYZ 0.2833 YYYZ -0.0056 + XXZZ -34.6435 XYZZ 1.7458 YYZZ -14.5297 + XZZZ -0.3179 YZZZ -0.1086 ZZZZ -38.1686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001208 -0.0010019 0.0022703 0.0000289 0.0000832 -0.0001009 + 2 0.0003676 -0.0015636 -0.0029128 -0.0000068 -0.0000201 -0.0000188 + 3 -0.0001975 -0.0010486 -0.0001507 0.0001911 0.0000551 0.0000163 + 7 8 9 10 + 1 -0.0000228 0.0002309 -0.0003604 -0.0010066 + 2 0.0011836 0.0003596 0.0007824 0.0018289 + 3 0.0007633 0.0000707 -0.0000613 0.0003616 + Max gradient component = 2.913E-03 + RMS gradient = 9.285E-04 + Gradient time: CPU 6.04 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2350751598 -0.2637722860 -0.0117617211 + 2 C -0.0410273002 0.5695901562 -0.0039148388 + 3 N -1.2821023922 -0.1942659268 -0.0211756830 + 4 H 2.1270304882 0.3626288743 0.0058866817 + 5 H 1.2795865341 -0.8884753370 -0.9045807614 + 6 H 1.2661754781 -0.9203917780 0.8585457231 + 7 H -0.0467007679 1.2515620772 -0.8557363386 + 8 H -0.0566323196 1.2043594372 0.8832484334 + 9 H -1.2875149723 -0.8549299456 -0.7874568150 + 10 H -1.3898930548 -0.7179077388 0.8373030603 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152753892 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016843 0.045199 0.070504 0.079331 0.082519 0.083524 + 0.112946 0.138261 0.159699 0.159991 0.160000 0.162589 + 0.166186 0.229553 0.320493 0.347097 0.347417 0.347776 + 0.348168 0.348768 0.380003 0.453367 0.454479 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003628 + Step Taken. Stepsize is 0.038243 + + Maximum Tolerance Cnvgd? + Gradient 0.000693 0.000300 NO + Displacement 0.025726 0.001200 NO + Energy change -0.000052 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030718 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2342006232 -0.2643489200 -0.0119777589 + 2 C -0.0409920250 0.5717082577 -0.0027236738 + 3 N -1.2844976458 -0.1909738385 -0.0241461978 + 4 H 2.1265856975 0.3613874865 0.0041534339 + 5 H 1.2760508990 -0.8875166205 -0.9060046478 + 6 H 1.2664285653 -0.9221046415 0.8574501059 + 7 H -0.0471679086 1.2522935983 -0.8552763235 + 8 H -0.0578350838 1.2029355200 0.8860836153 + 9 H -1.2768688916 -0.8612994358 -0.7832651536 + 10 H -1.3919073772 -0.7136838734 0.8360643407 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0326539154 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524859 + N ( 3) 2.519796 1.458921 + H ( 4) 1.090026 2.177768 3.455632 + H ( 5) 1.090584 2.163297 2.796293 1.763961 + H ( 6) 1.090681 2.163498 2.796245 1.765032 1.763820 + H ( 7) 2.157142 1.090908 2.074797 2.501507 2.516400 3.063817 + H ( 8) 2.151463 1.090280 2.067898 2.501539 3.059546 2.504055 + H ( 9) 2.693827 2.046985 1.012747 3.701148 2.556003 3.027211 + H ( 10) 2.795983 2.044693 1.012287 3.771955 3.191085 2.666580 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742092 + H ( 9) 2.446349 2.921273 + H ( 10) 2.921305 2.335740 1.630108 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865733690 3.49E-02 + 2 -134.9356843137 1.34E-02 + 3 -135.1004851877 4.00E-03 + 4 -135.1228238527 2.88E-03 + 5 -135.1524599831 2.88E-04 + 6 -135.1527608612 5.90E-05 + 7 -135.1527759345 8.50E-06 + 8 -135.1527762748 3.02E-06 + 9 -135.1527763099 8.97E-07 + 10 -135.1527763138 1.14E-07 + 11 -135.1527763140 3.10E-08 + 12 -135.1527763140 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.55 s + SCF energy in the final basis set = -135.1527763140 + Total energy in the final basis set = -135.1527763140 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.151 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.368 0.424 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.640 0.674 0.756 0.794 0.813 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.205 1.219 1.251 1.305 + 1.321 1.337 1.343 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.621 1.692 1.751 1.867 1.875 + 2.250 2.286 2.297 2.334 2.419 2.441 2.489 2.550 + 2.605 2.665 2.671 2.678 2.792 2.812 2.834 2.849 + 2.891 2.915 2.939 2.989 2.995 3.008 3.078 3.093 + 3.105 3.113 3.152 3.214 3.224 3.236 3.271 3.307 + 3.317 3.331 3.361 3.400 3.436 3.446 3.475 3.498 + 3.506 3.531 3.553 3.627 3.643 3.664 3.689 3.736 + 3.769 3.781 3.821 3.825 3.854 3.888 3.904 3.927 + 3.932 3.959 3.997 4.026 4.045 4.081 4.123 4.136 + 4.150 4.192 4.200 4.256 4.271 4.313 4.326 4.350 + 4.370 4.456 4.483 4.695 4.710 4.755 4.767 4.818 + 4.830 4.871 4.886 4.927 4.974 5.030 5.099 5.135 + 5.191 5.260 5.268 5.310 5.321 5.361 5.389 5.452 + 5.523 5.551 5.678 5.752 5.773 5.805 5.814 5.895 + 6.033 6.078 6.154 6.711 12.134 12.865 13.426 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.151 0.160 0.178 0.215 + 0.260 0.291 0.304 0.358 0.362 0.368 0.424 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.640 0.674 0.756 0.794 0.813 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.205 1.219 1.251 1.305 + 1.321 1.337 1.343 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.621 1.692 1.751 1.867 1.875 + 2.250 2.286 2.297 2.334 2.419 2.441 2.489 2.550 + 2.605 2.665 2.671 2.678 2.792 2.812 2.834 2.849 + 2.891 2.915 2.939 2.989 2.995 3.008 3.078 3.093 + 3.105 3.113 3.152 3.214 3.224 3.236 3.271 3.307 + 3.317 3.331 3.361 3.400 3.436 3.446 3.475 3.498 + 3.506 3.531 3.553 3.627 3.643 3.664 3.689 3.736 + 3.769 3.781 3.821 3.825 3.854 3.888 3.904 3.927 + 3.932 3.959 3.997 4.026 4.045 4.081 4.123 4.136 + 4.150 4.192 4.200 4.256 4.271 4.313 4.326 4.350 + 4.370 4.456 4.483 4.695 4.710 4.755 4.767 4.818 + 4.830 4.871 4.886 4.927 4.974 5.030 5.099 5.135 + 5.191 5.260 5.268 5.310 5.321 5.361 5.389 5.452 + 5.523 5.551 5.678 5.752 5.773 5.805 5.814 5.895 + 6.033 6.078 6.154 6.711 12.134 12.865 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313682 0.000000 + 2 C -0.125470 0.000000 + 3 N -0.419266 0.000000 + 4 H 0.097096 0.000000 + 5 H 0.097234 0.000000 + 6 H 0.098725 0.000000 + 7 H 0.112650 0.000000 + 8 H 0.111480 0.000000 + 9 H 0.169066 0.000000 + 10 H 0.172166 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9402 Y -0.7991 Z 0.1659 + Tot 1.2450 + Quadrupole Moments (Debye-Ang) + XX -24.2251 XY 2.1922 YY -20.1500 + XZ -0.4334 YZ 0.1500 ZZ -19.2471 + Octopole Moments (Debye-Ang^2) + XXX 3.8981 XXY -2.7833 XYY -2.2747 + YYY -0.9241 XXZ 1.1229 XYZ -0.0729 + YYZ -0.0410 XZZ -2.9777 YZZ -1.4553 + ZZZ 0.7954 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.3433 XXXY 9.5784 XXYY -38.6037 + XYYY 3.4539 YYYY -63.4338 XXXZ -1.5632 + XXYZ -0.0815 XYYZ 0.2890 YYYZ -0.0181 + XXZZ -34.7171 XYZZ 1.7351 YYZZ -14.5363 + XZZZ -0.3801 YZZZ -0.1344 ZZZZ -38.1835 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002771 -0.0005478 0.0014906 -0.0000193 0.0000191 -0.0000277 + 2 0.0000210 -0.0006340 -0.0015378 0.0000328 0.0000123 -0.0000754 + 3 -0.0000861 -0.0005962 -0.0005813 0.0001369 0.0000181 0.0000190 + 7 8 9 10 + 1 -0.0003632 0.0001353 -0.0001060 -0.0008580 + 2 0.0007721 -0.0000760 0.0002024 0.0012827 + 3 0.0005989 -0.0000088 -0.0000473 0.0005469 + Max gradient component = 1.538E-03 + RMS gradient = 5.756E-04 + Gradient time: CPU 6.08 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2342006232 -0.2643489200 -0.0119777589 + 2 C -0.0409920250 0.5717082577 -0.0027236738 + 3 N -1.2844976458 -0.1909738385 -0.0241461978 + 4 H 2.1265856975 0.3613874865 0.0041534339 + 5 H 1.2760508990 -0.8875166205 -0.9060046478 + 6 H 1.2664285653 -0.9221046415 0.8574501059 + 7 H -0.0471679086 1.2522935983 -0.8552763235 + 8 H -0.0578350838 1.2029355200 0.8860836153 + 9 H -1.2768688916 -0.8612994358 -0.7832651536 + 10 H -1.3919073772 -0.7136838734 0.8360643407 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152776314 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015310 0.045238 0.068357 0.076980 0.082601 0.083444 + 0.100441 0.137836 0.159844 0.159999 0.160081 0.162901 + 0.164955 0.229169 0.323694 0.345882 0.347404 0.347663 + 0.348181 0.348680 0.378232 0.453110 0.456265 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000616 + Step Taken. Stepsize is 0.013148 + + Maximum Tolerance Cnvgd? + Gradient 0.000494 0.000300 NO + Displacement 0.007589 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010157 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2336717933 -0.2646761770 -0.0120248721 + 2 C -0.0404344095 0.5723546089 -0.0026881604 + 3 N -1.2854571407 -0.1899286741 -0.0250232631 + 4 H 2.1265865767 0.3603108440 0.0032645540 + 5 H 1.2747862834 -0.8879228105 -0.9060151868 + 6 H 1.2657384348 -0.9220279289 0.8576328047 + 7 H -0.0480074936 1.2537086862 -0.8545313923 + 8 H -0.0584124759 1.2028760729 0.8865584261 + 9 H -1.2734943889 -0.8629935379 -0.7821777463 + 10 H -1.3909803265 -0.7133035508 0.8353625768 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0241026665 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524485 + N ( 3) 2.520271 1.460019 + H ( 4) 1.090018 2.177379 3.456242 + H ( 5) 1.090571 2.162918 2.796102 1.763644 + H ( 6) 1.090616 2.163196 2.797079 1.765049 1.764001 + H ( 7) 2.158243 1.090843 2.074477 2.502565 2.517741 3.064517 + H ( 8) 2.151893 1.090248 2.067976 2.502867 3.059768 2.503883 + H ( 9) 2.690168 2.046525 1.013135 3.697830 2.551410 3.023271 + H ( 10) 2.794303 2.044314 1.012581 3.770718 3.188918 2.664998 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741863 + H ( 9) 2.446933 2.920432 + H ( 10) 2.920352 2.334545 1.628695 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856391845 3.49E-02 + 2 -134.9355408695 1.34E-02 + 3 -135.1004638966 4.00E-03 + 4 -135.1228226714 2.88E-03 + 5 -135.1524610447 2.89E-04 + 6 -135.1527646805 5.90E-05 + 7 -135.1527797551 8.53E-06 + 8 -135.1527800965 3.04E-06 + 9 -135.1527801322 8.95E-07 + 10 -135.1527801361 1.15E-07 + 11 -135.1527801363 3.10E-08 + 12 -135.1527801363 7.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.90 s + SCF energy in the final basis set = -135.1527801363 + Total energy in the final basis set = -135.1527801363 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.336 1.342 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.867 1.874 + 2.250 2.286 2.297 2.334 2.419 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.792 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.007 3.077 3.093 + 3.105 3.113 3.151 3.214 3.223 3.236 3.271 3.307 + 3.318 3.331 3.361 3.401 3.436 3.446 3.475 3.498 + 3.506 3.531 3.552 3.627 3.642 3.663 3.689 3.737 + 3.769 3.780 3.820 3.825 3.853 3.888 3.904 3.928 + 3.932 3.959 3.997 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.271 4.312 4.325 4.350 + 4.371 4.458 4.483 4.695 4.710 4.755 4.767 4.818 + 4.829 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.259 5.267 5.310 5.320 5.360 5.388 5.452 + 5.523 5.551 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.074 6.152 6.712 12.132 12.849 13.426 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.469 0.484 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.336 1.342 1.364 1.412 1.435 1.461 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.867 1.874 + 2.250 2.286 2.297 2.334 2.419 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.792 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.007 3.077 3.093 + 3.105 3.113 3.151 3.214 3.223 3.236 3.271 3.307 + 3.318 3.331 3.361 3.401 3.436 3.446 3.475 3.498 + 3.506 3.531 3.552 3.627 3.642 3.663 3.689 3.737 + 3.769 3.780 3.820 3.825 3.853 3.888 3.904 3.928 + 3.932 3.959 3.997 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.271 4.312 4.325 4.350 + 4.371 4.458 4.483 4.695 4.710 4.755 4.767 4.818 + 4.829 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.259 5.267 5.310 5.320 5.360 5.388 5.452 + 5.523 5.551 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.074 6.152 6.712 12.132 12.849 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313787 0.000000 + 2 C -0.125670 0.000000 + 3 N -0.418619 0.000000 + 4 H 0.097203 0.000000 + 5 H 0.097254 0.000000 + 6 H 0.098896 0.000000 + 7 H 0.112794 0.000000 + 8 H 0.111519 0.000000 + 9 H 0.168645 0.000000 + 10 H 0.171765 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9528 Y -0.8009 Z 0.1694 + Tot 1.2562 + Quadrupole Moments (Debye-Ang) + XX -24.2460 XY 2.1847 YY -20.1430 + XZ -0.4421 YZ 0.1504 ZZ -19.2547 + Octopole Moments (Debye-Ang^2) + XXX 3.9949 XXY -2.7770 XYY -2.2683 + YYY -0.9446 XXZ 1.1434 XYZ -0.0731 + YYZ -0.0405 XZZ -2.9515 YZZ -1.4570 + ZZZ 0.8130 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.4032 XXXY 9.5685 XXYY -38.6158 + XYYY 3.4716 YYYY -63.4509 XXXZ -1.6130 + XXYZ -0.0887 XYYZ 0.2864 YYYZ -0.0245 + XXZZ -34.7396 XYZZ 1.7277 YYZZ -14.5403 + XZZZ -0.3972 YZZZ -0.1407 ZZZZ -38.1871 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002002 0.0002321 0.0009281 -0.0000233 0.0000233 -0.0000275 + 2 -0.0000703 -0.0006064 -0.0011755 0.0000328 0.0000434 -0.0000469 + 3 0.0000200 -0.0006356 -0.0006437 0.0000987 0.0000095 0.0000075 + 7 8 9 10 + 1 -0.0005765 0.0000192 -0.0000005 -0.0007750 + 2 0.0007876 -0.0000821 -0.0000025 0.0011197 + 3 0.0006509 -0.0000287 -0.0000635 0.0005848 + Max gradient component = 1.175E-03 + RMS gradient = 4.875E-04 + Gradient time: CPU 6.12 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2336717933 -0.2646761770 -0.0120248721 + 2 C -0.0404344095 0.5723546089 -0.0026881604 + 3 N -1.2854571407 -0.1899286741 -0.0250232631 + 4 H 2.1265865767 0.3603108440 0.0032645540 + 5 H 1.2747862834 -0.8879228105 -0.9060151868 + 6 H 1.2657384348 -0.9220279289 0.8576328047 + 7 H -0.0480074936 1.2537086862 -0.8545313923 + 8 H -0.0584124759 1.2028760729 0.8865584261 + 9 H -1.2734943889 -0.8629935379 -0.7821777463 + 10 H -1.3909803265 -0.7133035508 0.8353625768 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780136 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015537 0.041296 0.058654 0.074289 0.082631 0.083489 + 0.102443 0.138390 0.159717 0.160011 0.160381 0.160585 + 0.164572 0.230497 0.323782 0.347309 0.347483 0.347620 + 0.348127 0.350118 0.363803 0.453872 0.457880 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000107 + Step Taken. Stepsize is 0.004842 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.003304 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0252392868 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524097 + N ( 3) 2.520150 1.460386 + H ( 4) 1.090028 2.177196 3.456338 + H ( 5) 1.090575 2.162789 2.795924 1.763481 + H ( 6) 1.090590 2.162678 2.796900 1.764959 1.764036 + H ( 7) 2.158708 1.090854 2.074786 2.502938 2.519028 3.064652 + H ( 8) 2.151920 1.090345 2.067999 2.503423 3.059932 2.503342 + H ( 9) 2.689163 2.046337 1.013202 3.696907 2.550220 3.022431 + H ( 10) 2.792915 2.044008 1.012610 3.769698 3.187278 2.663338 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741300 + H ( 9) 2.447443 2.920174 + H ( 10) 2.920200 2.334214 1.628312 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856294189 3.49E-02 + 2 -134.9355115830 1.34E-02 + 3 -135.1004550484 4.00E-03 + 4 -135.1228228867 2.88E-03 + 5 -135.1524613539 2.89E-04 + 6 -135.1527653412 5.91E-05 + 7 -135.1527804269 8.54E-06 + 8 -135.1527807687 3.05E-06 + 9 -135.1527808046 8.94E-07 + 10 -135.1527808086 1.14E-07 + 11 -135.1527808087 3.10E-08 + 12 -135.1527808087 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 26.04 s + SCF energy in the final basis set = -135.1527808087 + Total energy in the final basis set = -135.1527808087 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313769 0.000000 + 2 C -0.125745 0.000000 + 3 N -0.418434 0.000000 + 4 H 0.097218 0.000000 + 5 H 0.097266 0.000000 + 6 H 0.098929 0.000000 + 7 H 0.112843 0.000000 + 8 H 0.111494 0.000000 + 9 H 0.168542 0.000000 + 10 H 0.171655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9573 Y -0.8012 Z 0.1694 + Tot 1.2598 + Quadrupole Moments (Debye-Ang) + XX -24.2530 XY 2.1816 YY -20.1397 + XZ -0.4419 YZ 0.1494 ZZ -19.2574 + Octopole Moments (Debye-Ang^2) + XXX 4.0312 XXY -2.7735 XYY -2.2663 + YYY -0.9442 XXZ 1.1419 XYZ -0.0727 + YYZ -0.0406 XZZ -2.9436 YZZ -1.4586 + ZZZ 0.8190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.3889 XXXY 9.5547 XXYY -38.6153 + XYYY 3.4711 YYYY -63.4569 XXXZ -1.6163 + XXYZ -0.0887 XYYZ 0.2830 YYYZ -0.0272 + XXZZ -34.7403 XYZZ 1.7247 YYZZ -14.5422 + XZZZ -0.3981 YZZZ -0.1411 ZZZZ -38.1874 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000489 0.0005812 0.0007221 -0.0000111 0.0000420 -0.0000354 + 2 -0.0000392 -0.0007804 -0.0011664 0.0000221 0.0000464 -0.0000202 + 3 0.0000461 -0.0007367 -0.0006234 0.0000855 0.0000106 0.0000076 + 7 8 9 10 + 1 -0.0006208 -0.0000309 0.0000370 -0.0007332 + 2 0.0008710 -0.0000160 -0.0000262 0.0011088 + 3 0.0007151 -0.0000254 -0.0000534 0.0005741 + Max gradient component = 1.166E-03 + RMS gradient = 5.013E-04 + Gradient time: CPU 6.09 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780809 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015691 0.026912 0.063638 0.074843 0.082494 0.083524 + 0.109099 0.138231 0.158026 0.159982 0.160028 0.161730 + 0.164780 0.229710 0.317964 0.347097 0.347398 0.347767 + 0.348159 0.348968 0.367642 0.453712 0.455209 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002970 + + Maximum Tolerance Cnvgd? + Gradient 0.000046 0.000300 YES + Displacement 0.001544 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524097 + N ( 3) 2.520150 1.460386 + H ( 4) 1.090028 2.177196 3.456338 + H ( 5) 1.090575 2.162789 2.795924 1.763481 + H ( 6) 1.090590 2.162678 2.796900 1.764959 1.764036 + H ( 7) 2.158708 1.090854 2.074786 2.502938 2.519028 3.064652 + H ( 8) 2.151920 1.090345 2.067999 2.503423 3.059932 2.503342 + H ( 9) 2.689163 2.046337 1.013202 3.696907 2.550220 3.022431 + H ( 10) 2.792915 2.044008 1.012610 3.769698 3.187278 2.663338 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741300 + H ( 9) 2.447443 2.920174 + H ( 10) 2.920200 2.334214 1.628312 + + Final energy is -135.152780808716 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090345 +H 1 1.090854 2 105.940385 +N 1 1.460386 2 107.450874 3 115.201412 0 +H 4 1.012610 1 110.171264 2 56.141983 0 +H 4 1.013202 1 110.330826 2 174.047422 0 +C 1 1.524097 2 109.675726 3 -118.893269 0 +H 7 1.090028 1 111.711613 2 58.806105 0 +H 7 1.090575 1 110.522907 2 179.010037 0 +H 7 1.090590 1 110.513183 2 -61.557132 0 +$end + +PES scan, value: -170.0000 energy: -135.1527808087 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524097 + N ( 3) 2.520150 1.460386 + H ( 4) 1.090028 2.177196 3.456338 + H ( 5) 1.090575 2.162789 2.795924 1.763481 + H ( 6) 1.090590 2.162678 2.796900 1.764959 1.764036 + H ( 7) 2.158708 1.090854 2.074786 2.502938 2.519028 3.064652 + H ( 8) 2.151920 1.090345 2.067999 2.503423 3.059932 2.503342 + H ( 9) 2.689163 2.046337 1.013202 3.696907 2.550220 3.022431 + H ( 10) 2.792915 2.044008 1.012610 3.769698 3.187278 2.663338 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741300 + H ( 9) 2.447443 2.920174 + H ( 10) 2.920200 2.334214 1.628312 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856294163 3.49E-02 + 2 -134.9355115804 1.34E-02 + 3 -135.1004550457 4.00E-03 + 4 -135.1228228840 2.88E-03 + 5 -135.1524613513 2.89E-04 + 6 -135.1527653385 5.91E-05 + 7 -135.1527804243 8.54E-06 + 8 -135.1527807661 3.05E-06 + 9 -135.1527808020 8.94E-07 + 10 -135.1527808059 1.14E-07 + 11 -135.1527808061 3.10E-08 + 12 -135.1527808061 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 24.37 s + SCF energy in the final basis set = -135.1527808061 + Total energy in the final basis set = -135.1527808061 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.481 -0.471 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.106 0.110 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.303 0.358 0.362 0.368 0.423 0.448 + 0.469 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.624 0.639 0.674 0.756 0.794 0.812 0.854 + 0.866 0.953 0.970 1.008 1.025 1.055 1.096 1.105 + 1.124 1.179 1.183 1.203 1.204 1.218 1.251 1.305 + 1.321 1.337 1.342 1.364 1.412 1.435 1.460 1.495 + 1.567 1.569 1.607 1.622 1.691 1.751 1.866 1.874 + 2.250 2.286 2.297 2.334 2.420 2.441 2.488 2.550 + 2.606 2.665 2.672 2.677 2.791 2.811 2.834 2.848 + 2.891 2.915 2.939 2.989 2.995 3.006 3.077 3.092 + 3.105 3.113 3.152 3.215 3.223 3.237 3.272 3.307 + 3.318 3.331 3.362 3.401 3.436 3.445 3.474 3.498 + 3.506 3.531 3.552 3.627 3.642 3.662 3.689 3.737 + 3.769 3.780 3.819 3.825 3.853 3.888 3.904 3.928 + 3.933 3.959 3.998 4.025 4.045 4.081 4.122 4.134 + 4.150 4.192 4.199 4.255 4.272 4.312 4.325 4.350 + 4.371 4.459 4.482 4.695 4.710 4.755 4.767 4.818 + 4.828 4.870 4.886 4.929 4.974 5.032 5.099 5.134 + 5.191 5.258 5.267 5.310 5.320 5.360 5.387 5.452 + 5.523 5.552 5.675 5.751 5.774 5.805 5.814 5.893 + 6.033 6.073 6.152 6.712 12.131 12.844 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313769 0.000000 + 2 C -0.125745 0.000000 + 3 N -0.418434 0.000000 + 4 H 0.097218 0.000000 + 5 H 0.097266 0.000000 + 6 H 0.098929 0.000000 + 7 H 0.112843 0.000000 + 8 H 0.111494 0.000000 + 9 H 0.168542 0.000000 + 10 H 0.171655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9573 Y -0.8012 Z 0.1694 + Tot 1.2598 + Quadrupole Moments (Debye-Ang) + XX -24.2530 XY 2.1816 YY -20.1397 + XZ -0.4419 YZ 0.1494 ZZ -19.2574 + Octopole Moments (Debye-Ang^2) + XXX 4.0312 XXY -2.7735 XYY -2.2663 + YYY -0.9442 XXZ 1.1419 XYZ -0.0727 + YYZ -0.0406 XZZ -2.9436 YZZ -1.4586 + ZZZ 0.8190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -194.3889 XXXY 9.5547 XXYY -38.6153 + XYYY 3.4711 YYYY -63.4569 XXXZ -1.6163 + XXYZ -0.0887 XYYZ 0.2830 YYYZ -0.0272 + XXZZ -34.7403 XYZZ 1.7247 YYZZ -14.5422 + XZZZ -0.3981 YZZZ -0.1411 ZZZZ -38.1874 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000489 0.0005812 0.0007221 -0.0000111 0.0000420 -0.0000354 + 2 -0.0000392 -0.0007804 -0.0011664 0.0000221 0.0000464 -0.0000202 + 3 0.0000461 -0.0007367 -0.0006234 0.0000855 0.0000106 0.0000076 + 7 8 9 10 + 1 -0.0006208 -0.0000309 0.0000370 -0.0007332 + 2 0.0008710 -0.0000160 -0.0000262 0.0011088 + 3 0.0007151 -0.0000254 -0.0000534 0.0005741 + Max gradient component = 1.166E-03 + RMS gradient = 5.013E-04 + Gradient time: CPU 6.11 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2333142054 -0.2647595694 -0.0120716991 + 2 C -0.0402093049 0.5724520313 -0.0028529647 + 3 N -1.2856858954 -0.1897929972 -0.0251974757 + 4 H 2.1265668099 0.3597729566 0.0027306503 + 5 H 1.2743251321 -0.8885569048 -0.9056874668 + 6 H 1.2652320542 -0.9215032321 0.8580175326 + 7 H -0.0482490756 1.2547174149 -0.8539767224 + 8 H -0.0586323073 1.2029473841 0.8865224606 + 9 H -1.2727745886 -0.8631486854 -0.7821669527 + 10 H -1.3898901766 -0.7137308652 0.8350403784 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780806 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -170.000 -160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056729 0.070005 0.079149 0.082533 + 0.083553 0.105974 0.137407 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219613 0.299754 0.347141 0.347446 + 0.347463 0.347728 0.348094 0.369160 0.454406 0.455383 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01613411 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01392270 + Step Taken. Stepsize is 0.171940 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171935 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241710 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2594118868 -0.2704321936 -0.0158278773 + 2 C -0.0241564630 0.5512128923 -0.0151163813 + 3 N -1.2770103106 -0.1989387764 -0.0326241022 + 4 H 2.1448748991 0.3647126466 0.0108789446 + 5 H 1.3168494151 -0.8893189486 -0.9119560485 + 6 H 1.2907051010 -0.9310152806 0.8513776017 + 7 H -0.0922010592 1.2758411841 -0.8276944307 + 8 H -0.0667343152 1.1830693810 0.8725066950 + 9 H -1.2983980077 -0.8780953767 -0.7841739641 + 10 H -1.4493442930 -0.6586379950 0.8529873033 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8293290335 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524024 + N ( 3) 2.537485 1.460369 + H ( 4) 1.090031 2.177190 3.468270 + H ( 5) 1.090580 2.162811 2.824528 1.763476 + H ( 6) 1.090594 2.162562 2.812571 1.764923 1.764020 + H ( 7) 2.208381 1.090871 2.052044 2.556926 2.584655 3.098698 + H ( 8) 2.158812 1.090381 2.047920 2.510642 3.064866 2.512457 + H ( 9) 2.738978 2.063508 1.013182 3.746039 2.618391 3.062888 + H ( 10) 2.871046 2.061190 1.012586 3.830771 3.289387 2.753555 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.702921 + H ( 9) 2.469058 2.917188 + H ( 10) 2.899782 2.303015 1.658687 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22258 Cartesian) + Smallest overlap matrix eigenvalue = 9.00E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0791778594 3.48E-02 + 2 -134.9346643549 1.34E-02 + 3 -135.0989995197 4.00E-03 + 4 -135.1211985094 2.88E-03 + 5 -135.1509433716 2.86E-04 + 6 -135.1512408516 5.87E-05 + 7 -135.1512557746 8.68E-06 + 8 -135.1512561195 3.18E-06 + 9 -135.1512561591 8.51E-07 + 10 -135.1512561628 1.23E-07 + 11 -135.1512561630 3.58E-08 + 12 -135.1512561630 7.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 24.81 s + SCF energy in the final basis set = -135.1512561630 + Total energy in the final basis set = -135.1512561630 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.822 -0.695 -0.570 -0.505 + -0.483 -0.469 -0.424 -0.395 -0.300 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.162 0.176 0.217 + 0.259 0.291 0.302 0.356 0.364 0.370 0.431 0.451 + 0.472 0.485 0.503 0.510 0.529 0.534 0.553 0.586 + 0.596 0.627 0.644 0.668 0.750 0.795 0.817 0.851 + 0.872 0.954 0.971 1.016 1.018 1.049 1.096 1.106 + 1.113 1.169 1.181 1.204 1.206 1.219 1.259 1.302 + 1.325 1.337 1.361 1.370 1.412 1.440 1.452 1.498 + 1.568 1.573 1.605 1.625 1.704 1.739 1.850 1.873 + 2.255 2.280 2.292 2.333 2.413 2.439 2.503 2.547 + 2.601 2.656 2.672 2.682 2.784 2.820 2.830 2.846 + 2.886 2.913 2.935 2.983 2.997 3.030 3.074 3.092 + 3.099 3.114 3.161 3.200 3.224 3.243 3.274 3.305 + 3.305 3.326 3.358 3.399 3.434 3.441 3.475 3.506 + 3.510 3.533 3.546 3.607 3.657 3.678 3.686 3.730 + 3.756 3.759 3.819 3.826 3.867 3.887 3.913 3.932 + 3.943 3.961 4.000 4.028 4.055 4.074 4.125 4.146 + 4.149 4.186 4.190 4.257 4.279 4.300 4.324 4.354 + 4.381 4.433 4.468 4.693 4.705 4.751 4.771 4.792 + 4.833 4.859 4.893 4.932 4.992 5.025 5.096 5.145 + 5.172 5.232 5.267 5.306 5.325 5.362 5.387 5.436 + 5.502 5.545 5.692 5.758 5.780 5.803 5.813 5.898 + 6.018 6.110 6.176 6.683 12.048 12.883 13.407 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.822 -0.695 -0.570 -0.505 + -0.483 -0.469 -0.424 -0.395 -0.300 + -- Virtual -- + 0.066 0.106 0.111 0.120 0.152 0.162 0.176 0.217 + 0.259 0.291 0.302 0.356 0.364 0.370 0.431 0.451 + 0.472 0.485 0.503 0.510 0.529 0.534 0.553 0.586 + 0.596 0.627 0.644 0.668 0.750 0.795 0.817 0.851 + 0.872 0.954 0.971 1.016 1.018 1.049 1.096 1.106 + 1.113 1.169 1.181 1.204 1.206 1.219 1.259 1.302 + 1.325 1.337 1.361 1.370 1.412 1.440 1.452 1.498 + 1.568 1.573 1.605 1.625 1.704 1.739 1.850 1.873 + 2.255 2.280 2.292 2.333 2.413 2.439 2.503 2.547 + 2.601 2.656 2.672 2.682 2.784 2.820 2.830 2.846 + 2.886 2.913 2.935 2.983 2.997 3.030 3.074 3.092 + 3.099 3.114 3.161 3.200 3.224 3.243 3.274 3.305 + 3.305 3.326 3.358 3.399 3.434 3.441 3.475 3.506 + 3.510 3.533 3.546 3.607 3.657 3.678 3.686 3.730 + 3.756 3.759 3.819 3.826 3.867 3.887 3.913 3.932 + 3.943 3.961 4.000 4.028 4.055 4.074 4.125 4.146 + 4.149 4.186 4.190 4.257 4.279 4.300 4.324 4.354 + 4.381 4.433 4.468 4.693 4.705 4.751 4.771 4.792 + 4.833 4.859 4.893 4.932 4.992 5.025 5.096 5.145 + 5.172 5.232 5.267 5.306 5.325 5.362 5.387 5.436 + 5.502 5.545 5.692 5.758 5.780 5.803 5.813 5.898 + 6.018 6.110 6.176 6.683 12.048 12.883 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309118 0.000000 + 2 C -0.128084 0.000000 + 3 N -0.435324 0.000000 + 4 H 0.097666 0.000000 + 5 H 0.097329 0.000000 + 6 H 0.099836 0.000000 + 7 H 0.115781 0.000000 + 8 H 0.109649 0.000000 + 9 H 0.173956 0.000000 + 10 H 0.178310 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8203 Y -0.7619 Z 0.2250 + Tot 1.1419 + Quadrupole Moments (Debye-Ang) + XX -23.7667 XY 2.1021 YY -20.1948 + XZ -0.5389 YZ 0.2239 ZZ -19.2785 + Octopole Moments (Debye-Ang^2) + XXX 2.3580 XXY -2.7822 XYY -2.4858 + YYY -0.2145 XXZ 1.6042 XYZ -0.1290 + YYZ -0.0919 XZZ -3.4030 YZZ -1.4365 + ZZZ 1.2378 + Hexadecapole Moments (Debye-Ang^3) + XXXX -195.3160 XXXY 10.1589 XXYY -38.9862 + XYYY 3.3117 YYYY -62.6917 XXXZ -2.2326 + XXYZ -0.0004 XYYZ 0.5364 YYYZ -0.0059 + XXZZ -34.7925 XYZZ 1.7427 YYZZ -14.5486 + XZZZ -0.5663 YZZZ -0.0576 ZZZZ -38.1021 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0016991 0.0095850 0.0007796 0.0001796 -0.0000436 0.0006368 + 2 -0.0014547 -0.0061219 -0.0012067 -0.0001067 0.0002071 -0.0005070 + 3 0.0032777 -0.0059686 -0.0001881 0.0002305 -0.0000739 0.0001053 + 7 8 9 10 + 1 -0.0076140 -0.0026940 -0.0005036 -0.0020249 + 2 0.0039500 0.0015051 0.0007671 0.0029677 + 3 0.0050919 -0.0027876 -0.0033881 0.0037007 + Max gradient component = 9.585E-03 + RMS gradient = 3.363E-03 + Gradient time: CPU 5.98 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2594118868 -0.2704321936 -0.0158278773 + 2 C -0.0241564630 0.5512128923 -0.0151163813 + 3 N -1.2770103106 -0.1989387764 -0.0326241022 + 4 H 2.1448748991 0.3647126466 0.0108789446 + 5 H 1.3168494151 -0.8893189486 -0.9119560485 + 6 H 1.2907051010 -0.9310152806 0.8513776017 + 7 H -0.0922010592 1.2758411841 -0.8276944307 + 8 H -0.0667343152 1.1830693810 0.8725066950 + 9 H -1.2983980077 -0.8780953767 -0.7841739641 + 10 H -1.4493442930 -0.6586379950 0.8529873033 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151256163 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.149 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.965822 0.045002 0.060801 0.070087 0.080112 0.082563 + 0.083555 0.124846 0.145790 0.159999 0.164245 0.225789 + 0.305103 0.347225 0.347463 0.347469 0.348093 0.348950 + 0.369175 0.454771 0.459699 1.039790 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002577 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072409 + Step Taken. Stepsize is 0.072875 + + Maximum Tolerance Cnvgd? + Gradient 0.005092 0.000300 NO + Displacement 0.028135 0.001200 NO + Energy change 0.001525 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2511084398 -0.2667573725 -0.0199586856 + 2 C -0.0276667882 0.5553343739 -0.0128117760 + 3 N -1.2737822410 -0.2055129289 -0.0342836329 + 4 H 2.1373676728 0.3670170187 0.0097416660 + 5 H 1.3078207758 -0.8825272616 -0.9182956802 + 6 H 1.2778184123 -0.9296461037 0.8451313532 + 7 H -0.0677954590 1.2784534662 -0.8295588556 + 8 H -0.0616528103 1.1821854407 0.8803747498 + 9 H -1.2827255104 -0.8965137425 -0.7730869659 + 10 H -1.4564956387 -0.6536353575 0.8531055676 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9459117004 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520247 + N ( 3) 2.525674 1.460190 + H ( 4) 1.089958 2.173326 3.459143 + H ( 5) 1.090595 2.161221 2.811494 1.763735 + H ( 6) 1.090191 2.155348 2.794352 1.765796 1.764312 + H ( 7) 2.186924 1.091599 2.070996 2.529404 2.563207 3.080741 + H ( 8) 2.152528 1.091732 2.057077 2.501638 3.061652 2.501051 + H ( 9) 2.717372 2.064232 1.011629 3.729124 2.594651 3.029210 + H ( 10) 2.871069 2.062274 1.010771 3.829993 3.291155 2.748221 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712652 + H ( 9) 2.491932 2.923345 + H ( 10) 2.914243 2.305768 1.653387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22258 Cartesian) + Smallest overlap matrix eigenvalue = 8.88E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0853660607 3.49E-02 + 2 -134.9356772364 1.34E-02 + 3 -135.0995734806 4.00E-03 + 4 -135.1216888748 2.88E-03 + 5 -135.1514496423 2.82E-04 + 6 -135.1517376884 5.91E-05 + 7 -135.1517528002 8.66E-06 + 8 -135.1517531461 3.09E-06 + 9 -135.1517531833 8.62E-07 + 10 -135.1517531871 1.27E-07 + 11 -135.1517531873 3.68E-08 + 12 -135.1517531873 7.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.96 s + SCF energy in the final basis set = -135.1517531873 + Total energy in the final basis set = -135.1517531873 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.823 -0.694 -0.570 -0.507 + -0.483 -0.468 -0.423 -0.396 -0.299 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.161 0.176 0.218 + 0.259 0.291 0.303 0.356 0.364 0.369 0.431 0.451 + 0.471 0.484 0.504 0.511 0.530 0.535 0.554 0.585 + 0.596 0.627 0.643 0.669 0.749 0.797 0.818 0.852 + 0.871 0.955 0.972 1.014 1.021 1.051 1.097 1.107 + 1.117 1.171 1.183 1.202 1.204 1.221 1.254 1.299 + 1.324 1.337 1.357 1.372 1.408 1.441 1.455 1.498 + 1.565 1.572 1.605 1.626 1.700 1.743 1.858 1.872 + 2.252 2.285 2.296 2.334 2.417 2.442 2.504 2.546 + 2.602 2.656 2.672 2.680 2.786 2.820 2.831 2.848 + 2.885 2.915 2.936 2.986 2.999 3.036 3.078 3.092 + 3.101 3.113 3.161 3.194 3.224 3.243 3.271 3.301 + 3.308 3.330 3.361 3.397 3.434 3.442 3.477 3.508 + 3.510 3.534 3.546 3.610 3.654 3.684 3.688 3.736 + 3.761 3.769 3.819 3.826 3.868 3.888 3.914 3.935 + 3.940 3.959 4.002 4.028 4.050 4.076 4.122 4.149 + 4.157 4.188 4.194 4.257 4.276 4.303 4.324 4.359 + 4.376 4.435 4.470 4.698 4.699 4.751 4.769 4.802 + 4.832 4.863 4.894 4.923 4.988 5.021 5.095 5.147 + 5.177 5.247 5.270 5.310 5.326 5.368 5.394 5.444 + 5.511 5.543 5.695 5.755 5.778 5.806 5.815 5.904 + 6.016 6.109 6.168 6.689 12.063 12.905 13.441 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.823 -0.694 -0.570 -0.507 + -0.483 -0.468 -0.423 -0.396 -0.299 + -- Virtual -- + 0.066 0.105 0.110 0.121 0.152 0.161 0.176 0.218 + 0.259 0.291 0.303 0.356 0.364 0.369 0.431 0.451 + 0.471 0.484 0.504 0.511 0.530 0.535 0.554 0.585 + 0.596 0.627 0.643 0.669 0.749 0.797 0.818 0.852 + 0.871 0.955 0.972 1.014 1.021 1.051 1.097 1.107 + 1.117 1.171 1.183 1.202 1.204 1.221 1.254 1.299 + 1.324 1.337 1.357 1.372 1.408 1.441 1.455 1.498 + 1.565 1.572 1.605 1.626 1.700 1.743 1.858 1.872 + 2.252 2.285 2.296 2.334 2.417 2.442 2.504 2.546 + 2.602 2.656 2.672 2.680 2.786 2.820 2.831 2.848 + 2.885 2.915 2.936 2.986 2.999 3.036 3.078 3.092 + 3.101 3.113 3.161 3.194 3.224 3.243 3.271 3.301 + 3.308 3.330 3.361 3.397 3.434 3.442 3.477 3.508 + 3.510 3.534 3.546 3.610 3.654 3.684 3.688 3.736 + 3.761 3.769 3.819 3.826 3.868 3.888 3.914 3.935 + 3.940 3.959 4.002 4.028 4.050 4.076 4.122 4.149 + 4.157 4.188 4.194 4.257 4.276 4.303 4.324 4.359 + 4.376 4.435 4.470 4.698 4.699 4.751 4.769 4.802 + 4.832 4.863 4.894 4.923 4.988 5.021 5.095 5.147 + 5.177 5.247 5.270 5.310 5.326 5.368 5.394 5.444 + 5.511 5.543 5.695 5.755 5.778 5.806 5.815 5.904 + 6.016 6.109 6.168 6.689 12.063 12.905 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309387 0.000000 + 2 C -0.124315 0.000000 + 3 N -0.434078 0.000000 + 4 H 0.096775 0.000000 + 5 H 0.097184 0.000000 + 6 H 0.099279 0.000000 + 7 H 0.113534 0.000000 + 8 H 0.108720 0.000000 + 9 H 0.173590 0.000000 + 10 H 0.178697 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8193 Y -0.7554 Z 0.2498 + Tot 1.1420 + Quadrupole Moments (Debye-Ang) + XX -23.8027 XY 2.1375 YY -20.1677 + XZ -0.6391 YZ 0.2536 ZZ -19.2833 + Octopole Moments (Debye-Ang^2) + XXX 2.3634 XXY -2.7357 XYY -2.4682 + YYY -0.3105 XXZ 1.7704 XYZ -0.1366 + YYZ -0.1048 XZZ -3.3116 YZZ -1.4034 + ZZZ 1.3287 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.9961 XXXY 9.6964 XXYY -38.7542 + XYYY 3.1226 YYYY -62.9064 XXXZ -2.3933 + XXYZ -0.0296 XYYZ 0.5785 YYYZ -0.0097 + XXZZ -34.6325 XYZZ 1.6597 YYZZ -14.5744 + XZZZ -0.5086 YZZZ -0.1156 ZZZZ -38.1167 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002217 0.0073892 0.0013982 -0.0000949 0.0000731 -0.0001026 + 2 -0.0001658 -0.0052608 -0.0044963 0.0000364 0.0001365 -0.0000157 + 3 0.0018215 -0.0053043 0.0007777 0.0002102 -0.0000564 0.0000064 + 7 8 9 10 + 1 -0.0040134 -0.0013846 -0.0007835 -0.0022599 + 2 0.0038495 0.0017785 0.0011897 0.0029479 + 3 0.0039052 -0.0014152 -0.0019925 0.0020473 + Max gradient component = 7.389E-03 + RMS gradient = 2.670E-03 + Gradient time: CPU 6.05 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2511084398 -0.2667573725 -0.0199586856 + 2 C -0.0276667882 0.5553343739 -0.0128117760 + 3 N -1.2737822410 -0.2055129289 -0.0342836329 + 4 H 2.1373676728 0.3670170187 0.0097416660 + 5 H 1.3078207758 -0.8825272616 -0.9182956802 + 6 H 1.2778184123 -0.9296461037 0.8451313532 + 7 H -0.0677954590 1.2784534662 -0.8295588556 + 8 H -0.0616528103 1.1821854407 0.8803747498 + 9 H -1.2827255104 -0.8965137425 -0.7730869659 + 10 H -1.4564956387 -0.6536353575 0.8531055676 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151753187 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956266 0.035953 0.045137 0.069890 0.077393 0.082632 + 0.083555 0.107679 0.137581 0.159943 0.160000 0.166569 + 0.227716 0.320373 0.347104 0.347462 0.347476 0.348071 + 0.350439 0.382740 0.454826 0.458593 1.053634 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056156 + Step Taken. Stepsize is 0.119122 + + Maximum Tolerance Cnvgd? + Gradient 0.002225 0.000300 NO + Displacement 0.059992 0.001200 NO + Energy change -0.000497 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.119268 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2423941408 -0.2634160564 -0.0240956652 + 2 C -0.0365174734 0.5608821966 -0.0068952732 + 3 N -1.2733356786 -0.2063751861 -0.0411016909 + 4 H 2.1302524223 0.3684253241 0.0068003201 + 5 H 1.2953106240 -0.8727169207 -0.9270121801 + 6 H 1.2724475790 -0.9335309646 0.8353818556 + 7 H -0.0436413255 1.2753684343 -0.8328881770 + 8 H -0.0620542025 1.1764012068 0.8945579972 + 9 H -1.2523308261 -0.9210292301 -0.7551975981 + 10 H -1.4685284069 -0.6356112711 0.8508081522 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0694364597 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521637 + N ( 3) 2.516434 1.455875 + H ( 4) 1.090170 2.175343 3.452116 + H ( 5) 1.090553 2.162311 2.797641 1.763397 + H ( 6) 1.090256 2.157798 2.788905 1.765635 1.763591 + H ( 7) 2.162381 1.092156 2.081979 2.500687 2.532967 3.065037 + H ( 8) 2.149089 1.091849 2.062700 2.499429 3.059321 2.497241 + H ( 9) 2.681533 2.057722 1.010497 3.699352 2.553886 2.984059 + H ( 10) 2.872819 2.053754 1.008884 3.830361 3.294794 2.757162 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.730377 + H ( 9) 2.508212 2.921929 + H ( 10) 2.918387 2.294226 1.645436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.67E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926722071 3.50E-02 + 2 -134.9363881926 1.34E-02 + 3 -135.1000473838 3.99E-03 + 4 -135.1221284791 2.88E-03 + 5 -135.1518022801 2.78E-04 + 6 -135.1520818905 5.93E-05 + 7 -135.1520970549 8.60E-06 + 8 -135.1520973998 2.95E-06 + 9 -135.1520974336 8.80E-07 + 10 -135.1520974375 1.34E-07 + 11 -135.1520974377 3.81E-08 + 12 -135.1520974377 8.03E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.21 s + SCF energy in the final basis set = -135.1520974377 + Total energy in the final basis set = -135.1520974377 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.983 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.467 -0.423 -0.397 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.260 0.291 0.305 0.357 0.363 0.369 0.430 0.452 + 0.470 0.483 0.503 0.512 0.529 0.535 0.554 0.586 + 0.596 0.625 0.642 0.669 0.749 0.801 0.817 0.853 + 0.872 0.957 0.971 1.011 1.024 1.052 1.097 1.110 + 1.122 1.171 1.185 1.198 1.205 1.222 1.252 1.296 + 1.323 1.336 1.351 1.374 1.403 1.442 1.460 1.500 + 1.562 1.570 1.605 1.626 1.696 1.747 1.864 1.872 + 2.249 2.289 2.297 2.338 2.421 2.443 2.502 2.547 + 2.599 2.654 2.667 2.681 2.790 2.816 2.831 2.851 + 2.885 2.917 2.937 2.990 2.998 3.037 3.080 3.093 + 3.103 3.111 3.157 3.190 3.222 3.241 3.269 3.298 + 3.311 3.337 3.367 3.396 3.432 3.446 3.478 3.507 + 3.509 3.534 3.543 3.614 3.650 3.684 3.695 3.739 + 3.763 3.781 3.820 3.826 3.868 3.886 3.918 3.931 + 3.939 3.961 4.005 4.027 4.043 4.080 4.116 4.147 + 4.160 4.194 4.197 4.254 4.270 4.307 4.324 4.360 + 4.374 4.438 4.476 4.694 4.710 4.750 4.768 4.816 + 4.828 4.865 4.895 4.918 4.986 5.024 5.098 5.145 + 5.187 5.258 5.272 5.313 5.324 5.369 5.398 5.452 + 5.515 5.541 5.700 5.758 5.773 5.807 5.817 5.908 + 6.019 6.104 6.169 6.700 12.080 12.938 13.454 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.983 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.467 -0.423 -0.397 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.260 0.291 0.305 0.357 0.363 0.369 0.430 0.452 + 0.470 0.483 0.503 0.512 0.529 0.535 0.554 0.586 + 0.596 0.625 0.642 0.669 0.749 0.801 0.817 0.853 + 0.872 0.957 0.971 1.011 1.024 1.052 1.097 1.110 + 1.122 1.171 1.185 1.198 1.205 1.222 1.252 1.296 + 1.323 1.336 1.351 1.374 1.403 1.442 1.460 1.500 + 1.562 1.570 1.605 1.626 1.696 1.747 1.864 1.872 + 2.249 2.289 2.297 2.338 2.421 2.443 2.502 2.547 + 2.599 2.654 2.667 2.681 2.790 2.816 2.831 2.851 + 2.885 2.917 2.937 2.990 2.998 3.037 3.080 3.093 + 3.103 3.111 3.157 3.190 3.222 3.241 3.269 3.298 + 3.311 3.337 3.367 3.396 3.432 3.446 3.478 3.507 + 3.509 3.534 3.543 3.614 3.650 3.684 3.695 3.739 + 3.763 3.781 3.820 3.826 3.868 3.886 3.918 3.931 + 3.939 3.961 4.005 4.027 4.043 4.080 4.116 4.147 + 4.160 4.194 4.197 4.254 4.270 4.307 4.324 4.360 + 4.374 4.438 4.476 4.694 4.710 4.750 4.768 4.816 + 4.828 4.865 4.895 4.918 4.986 5.024 5.098 5.145 + 5.187 5.258 5.272 5.313 5.324 5.369 5.398 5.452 + 5.515 5.541 5.700 5.758 5.773 5.807 5.817 5.908 + 6.019 6.104 6.169 6.700 12.080 12.938 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.311995 0.000000 + 2 C -0.120567 0.000000 + 3 N -0.428335 0.000000 + 4 H 0.096369 0.000000 + 5 H 0.097029 0.000000 + 6 H 0.099075 0.000000 + 7 H 0.110622 0.000000 + 8 H 0.107955 0.000000 + 9 H 0.172075 0.000000 + 10 H 0.177773 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8285 Y -0.7609 Z 0.3002 + Tot 1.1642 + Quadrupole Moments (Debye-Ang) + XX -23.8713 XY 2.1447 YY -20.1618 + XZ -0.8016 YZ 0.3065 ZZ -19.3063 + Octopole Moments (Debye-Ang^2) + XXX 2.5913 XXY -2.6633 XYY -2.3989 + YYY -0.5907 XXZ 2.0932 XYZ -0.1651 + YYZ -0.1101 XZZ -3.1370 YZZ -1.3514 + ZZZ 1.4734 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.9867 XXXY 9.3509 XXYY -38.5966 + XYYY 3.1679 YYYY -63.0801 XXXZ -2.8477 + XXYZ -0.1044 XYYZ 0.6268 YYYZ -0.0265 + XXZZ -34.5969 XYZZ 1.5950 YYZZ -14.6089 + XZZZ -0.5692 YZZZ -0.2198 ZZZZ -38.1643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007861 0.0006709 0.0034510 0.0000280 0.0002040 -0.0003013 + 2 0.0006192 -0.0037738 -0.0053684 0.0000334 0.0000283 0.0001519 + 3 -0.0000253 -0.0029373 0.0013342 0.0002409 0.0000813 -0.0000892 + 7 8 9 10 + 1 -0.0006458 -0.0001694 -0.0007791 -0.0016722 + 2 0.0024507 0.0009662 0.0016096 0.0032828 + 3 0.0018924 0.0000760 -0.0007268 0.0001539 + Max gradient component = 5.368E-03 + RMS gradient = 1.783E-03 + Gradient time: CPU 6.03 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2423941408 -0.2634160564 -0.0240956652 + 2 C -0.0365174734 0.5608821966 -0.0068952732 + 3 N -1.2733356786 -0.2063751861 -0.0411016909 + 4 H 2.1302524223 0.3684253241 0.0068003201 + 5 H 1.2953106240 -0.8727169207 -0.9270121801 + 6 H 1.2724475790 -0.9335309646 0.8353818556 + 7 H -0.0436413255 1.2753684343 -0.8328881770 + 8 H -0.0620542025 1.1764012068 0.8945579972 + 9 H -1.2523308261 -0.9210292301 -0.7551975981 + 10 H -1.4685284069 -0.6356112711 0.8508081522 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152097438 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.944716 0.022321 0.045103 0.070270 0.078847 0.082659 + 0.083564 0.117731 0.141354 0.159921 0.160000 0.160754 + 0.168919 0.228936 0.324193 0.347164 0.347469 0.347476 + 0.348128 0.355830 0.384966 0.455021 0.468663 1.073809 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000038 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012707 + Step Taken. Stepsize is 0.069476 + + Maximum Tolerance Cnvgd? + Gradient 0.001741 0.000300 NO + Displacement 0.044553 0.001200 NO + Energy change -0.000344 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2394733039 -0.2630368434 -0.0249877486 + 2 C -0.0395683730 0.5650572694 -0.0036224894 + 3 N -1.2755868818 -0.2037114709 -0.0467169037 + 4 H 2.1283935379 0.3672995221 0.0044273821 + 5 H 1.2873281020 -0.8681835392 -0.9310915214 + 6 H 1.2731291585 -0.9376357711 0.8312078836 + 7 H -0.0376027360 1.2750029973 -0.8333480231 + 8 H -0.0627874408 1.1744570754 0.9009439072 + 9 H -1.2323387592 -0.9343310429 -0.7442385082 + 10 H -1.4764430584 -0.6265206638 0.8477837620 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0609475240 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523858 + N ( 3) 2.515854 1.456229 + H ( 4) 1.090123 2.176978 3.451920 + H ( 5) 1.090650 2.162182 2.791447 1.763237 + H ( 6) 1.090545 2.162915 2.793806 1.765757 1.763725 + H ( 7) 2.156371 1.092003 2.082784 2.493458 2.521556 3.063419 + H ( 8) 2.149330 1.090939 2.065985 2.501304 3.058030 2.500094 + H ( 9) 2.660416 2.054113 1.011045 3.680933 2.527451 2.959630 + H ( 10) 2.875770 2.051672 1.009575 3.833246 3.295638 2.767167 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737387 + H ( 9) 2.513263 2.919154 + H ( 10) 2.917577 2.290146 1.639777 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.57E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0906770010 3.49E-02 + 2 -134.9361426530 1.34E-02 + 3 -135.1001286853 3.99E-03 + 4 -135.1222386449 2.88E-03 + 5 -135.1518910388 2.80E-04 + 6 -135.1521756624 5.92E-05 + 7 -135.1521907917 8.60E-06 + 8 -135.1521911386 2.93E-06 + 9 -135.1521911719 8.89E-07 + 10 -135.1521911757 1.37E-07 + 11 -135.1521911760 3.88E-08 + 12 -135.1521911760 8.04E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.45 s + SCF energy in the final basis set = -135.1521911760 + Total energy in the final basis set = -135.1521911760 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.984 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.466 -0.423 -0.398 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.259 0.291 0.305 0.357 0.363 0.369 0.429 0.452 + 0.470 0.483 0.503 0.511 0.529 0.535 0.554 0.586 + 0.596 0.624 0.641 0.667 0.749 0.803 0.814 0.853 + 0.872 0.959 0.970 1.010 1.025 1.052 1.098 1.110 + 1.124 1.170 1.185 1.196 1.205 1.220 1.252 1.295 + 1.323 1.335 1.349 1.374 1.401 1.443 1.461 1.501 + 1.560 1.568 1.605 1.627 1.694 1.748 1.864 1.872 + 2.247 2.290 2.298 2.341 2.421 2.442 2.498 2.547 + 2.597 2.653 2.664 2.681 2.791 2.812 2.832 2.851 + 2.885 2.917 2.938 2.992 2.997 3.035 3.080 3.093 + 3.103 3.112 3.154 3.189 3.221 3.238 3.269 3.297 + 3.311 3.340 3.370 3.397 3.431 3.446 3.475 3.505 + 3.509 3.532 3.539 3.615 3.645 3.682 3.697 3.739 + 3.763 3.782 3.820 3.825 3.866 3.884 3.919 3.927 + 3.941 3.962 4.004 4.027 4.040 4.082 4.113 4.142 + 4.157 4.195 4.196 4.251 4.268 4.309 4.320 4.357 + 4.374 4.440 4.479 4.693 4.715 4.747 4.768 4.817 + 4.829 4.863 4.895 4.921 4.985 5.027 5.098 5.143 + 5.191 5.259 5.272 5.312 5.322 5.367 5.395 5.452 + 5.514 5.542 5.695 5.757 5.768 5.805 5.816 5.904 + 6.020 6.093 6.164 6.706 12.079 12.917 13.443 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.984 -0.823 -0.694 -0.571 -0.508 + -0.485 -0.466 -0.423 -0.398 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.152 0.161 0.176 0.218 + 0.259 0.291 0.305 0.357 0.363 0.369 0.429 0.452 + 0.470 0.483 0.503 0.511 0.529 0.535 0.554 0.586 + 0.596 0.624 0.641 0.667 0.749 0.803 0.814 0.853 + 0.872 0.959 0.970 1.010 1.025 1.052 1.098 1.110 + 1.124 1.170 1.185 1.196 1.205 1.220 1.252 1.295 + 1.323 1.335 1.349 1.374 1.401 1.443 1.461 1.501 + 1.560 1.568 1.605 1.627 1.694 1.748 1.864 1.872 + 2.247 2.290 2.298 2.341 2.421 2.442 2.498 2.547 + 2.597 2.653 2.664 2.681 2.791 2.812 2.832 2.851 + 2.885 2.917 2.938 2.992 2.997 3.035 3.080 3.093 + 3.103 3.112 3.154 3.189 3.221 3.238 3.269 3.297 + 3.311 3.340 3.370 3.397 3.431 3.446 3.475 3.505 + 3.509 3.532 3.539 3.615 3.645 3.682 3.697 3.739 + 3.763 3.782 3.820 3.825 3.866 3.884 3.919 3.927 + 3.941 3.962 4.004 4.027 4.040 4.082 4.113 4.142 + 4.157 4.195 4.196 4.251 4.268 4.309 4.320 4.357 + 4.374 4.440 4.479 4.693 4.715 4.747 4.768 4.817 + 4.829 4.863 4.895 4.921 4.985 5.027 5.098 5.143 + 5.191 5.259 5.272 5.312 5.322 5.367 5.395 5.452 + 5.514 5.542 5.695 5.757 5.768 5.805 5.816 5.904 + 6.020 6.093 6.164 6.706 12.079 12.917 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.313820 0.000000 + 2 C -0.119647 0.000000 + 3 N -0.424734 0.000000 + 4 H 0.096633 0.000000 + 5 H 0.096915 0.000000 + 6 H 0.099586 0.000000 + 7 H 0.109908 0.000000 + 8 H 0.108015 0.000000 + 9 H 0.170604 0.000000 + 10 H 0.176539 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8536 Y -0.7664 Z 0.3335 + Tot 1.1947 + Quadrupole Moments (Debye-Ang) + XX -23.9294 XY 2.1309 YY -20.1440 + XZ -0.8926 YZ 0.3247 ZZ -19.3400 + Octopole Moments (Debye-Ang^2) + XXX 2.8321 XXY -2.6282 XYY -2.3590 + YYY -0.7682 XXZ 2.3059 XYZ -0.1739 + YYZ -0.1021 XZZ -3.0102 YZZ -1.3283 + ZZZ 1.5615 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.9421 XXXY 9.2662 XXYY -38.6068 + XYYY 3.2660 YYYY -63.1867 XXXZ -3.2121 + XXYZ -0.1757 XYYZ 0.6340 YYYZ -0.0520 + XXZZ -34.6854 XYZZ 1.5618 YYZZ -14.6356 + XZZZ -0.6760 YZZZ -0.2819 ZZZZ -38.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001872 -0.0013573 0.0035682 0.0000245 0.0000887 -0.0001123 + 2 0.0004270 -0.0019265 -0.0042245 0.0000202 0.0000093 -0.0000403 + 3 -0.0003095 -0.0017645 0.0008825 0.0002261 0.0000231 -0.0000408 + 7 8 9 10 + 1 -0.0000551 0.0002614 -0.0006580 -0.0015728 + 2 0.0016447 0.0003045 0.0010965 0.0026891 + 3 0.0011723 0.0002353 -0.0005454 0.0001208 + Max gradient component = 4.224E-03 + RMS gradient = 1.371E-03 + Gradient time: CPU 6.16 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2394733039 -0.2630368434 -0.0249877486 + 2 C -0.0395683730 0.5650572694 -0.0036224894 + 3 N -1.2755868818 -0.2037114709 -0.0467169037 + 4 H 2.1283935379 0.3672995221 0.0044273821 + 5 H 1.2873281020 -0.8681835392 -0.9310915214 + 6 H 1.2731291585 -0.9376357711 0.8312078836 + 7 H -0.0376027360 1.2750029973 -0.8333480231 + 8 H -0.0627874408 1.1744570754 0.9009439072 + 9 H -1.2323387592 -0.9343310429 -0.7442385082 + 10 H -1.4764430584 -0.6265206638 0.8477837620 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152191176 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012080 0.045117 0.070750 0.080484 0.082524 0.083553 + 0.120341 0.139979 0.159746 0.160000 0.160000 0.162230 + 0.167158 0.229260 0.319661 0.347245 0.347443 0.347577 + 0.348067 0.349580 0.388324 0.454939 0.459273 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010927 + Step Taken. Stepsize is 0.083295 + + Maximum Tolerance Cnvgd? + Gradient 0.001115 0.000300 NO + Displacement 0.056037 0.001200 NO + Energy change -0.000094 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073898 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2362259447 -0.2636842123 -0.0258293691 + 2 C -0.0410440364 0.5697304015 -0.0008221326 + 3 N -1.2794898900 -0.1989191499 -0.0542394640 + 4 H 2.1269632179 0.3639714820 0.0017068930 + 5 H 1.2783332602 -0.8643003673 -0.9353208014 + 6 H 1.2716321810 -0.9423808311 0.8271377107 + 7 H -0.0354459948 1.2769033013 -0.8322944622 + 8 H -0.0651635480 1.1728422589 0.9066682396 + 9 H -1.2069181960 -0.9484128457 -0.7302114354 + 10 H -1.4810960855 -0.6173525044 0.8435625620 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0409703106 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525327 + N ( 3) 2.516710 1.458569 + H ( 4) 1.090010 2.177751 3.453100 + H ( 5) 1.090728 2.161131 2.785946 1.762625 + H ( 6) 1.090612 2.166822 2.799604 1.766206 1.764200 + H ( 7) 2.154285 1.091545 2.081122 2.490987 2.514236 3.063885 + H ( 8) 2.150994 1.089892 2.068734 2.505723 3.057427 2.503501 + H ( 9) 2.633241 2.048421 1.011902 3.656887 2.495119 2.927214 + H ( 10) 2.874850 2.048390 1.010831 3.832729 3.292394 2.771899 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742327 + H ( 9) 2.516903 2.912508 + H ( 10) 2.913178 2.283341 1.631422 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876212458 3.49E-02 + 2 -134.9356879163 1.34E-02 + 3 -135.1001771971 3.99E-03 + 4 -135.1223328334 2.88E-03 + 5 -135.1519434821 2.85E-04 + 6 -135.1522378949 5.91E-05 + 7 -135.1522529693 8.65E-06 + 8 -135.1522533200 2.96E-06 + 9 -135.1522533540 8.93E-07 + 10 -135.1522533579 1.42E-07 + 11 -135.1522533581 3.91E-08 + 12 -135.1522533582 7.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.64 s + SCF energy in the final basis set = -135.1522533582 + Total energy in the final basis set = -135.1522533582 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.507 + -0.486 -0.466 -0.422 -0.399 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.305 0.357 0.362 0.368 0.427 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.640 0.665 0.750 0.802 0.812 0.854 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.169 1.184 1.193 1.205 1.219 1.254 1.294 + 1.322 1.333 1.347 1.374 1.399 1.443 1.462 1.502 + 1.556 1.567 1.606 1.627 1.691 1.749 1.862 1.871 + 2.246 2.289 2.298 2.343 2.422 2.441 2.492 2.546 + 2.596 2.652 2.662 2.679 2.792 2.806 2.832 2.850 + 2.885 2.917 2.938 2.991 2.995 3.031 3.079 3.094 + 3.103 3.112 3.152 3.192 3.220 3.236 3.272 3.298 + 3.312 3.344 3.372 3.399 3.431 3.447 3.469 3.503 + 3.509 3.529 3.534 3.615 3.639 3.679 3.698 3.739 + 3.762 3.782 3.819 3.824 3.863 3.881 3.920 3.926 + 3.942 3.965 4.005 4.025 4.038 4.083 4.109 4.136 + 4.151 4.194 4.197 4.247 4.265 4.313 4.313 4.355 + 4.375 4.445 4.483 4.692 4.720 4.744 4.770 4.817 + 4.831 4.860 4.895 4.928 4.987 5.034 5.099 5.142 + 5.195 5.259 5.271 5.310 5.321 5.363 5.391 5.451 + 5.511 5.546 5.685 5.756 5.764 5.802 5.817 5.898 + 6.021 6.077 6.158 6.714 12.073 12.873 13.434 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.823 -0.694 -0.570 -0.507 + -0.486 -0.466 -0.422 -0.399 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.305 0.357 0.362 0.368 0.427 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.640 0.665 0.750 0.802 0.812 0.854 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.169 1.184 1.193 1.205 1.219 1.254 1.294 + 1.322 1.333 1.347 1.374 1.399 1.443 1.462 1.502 + 1.556 1.567 1.606 1.627 1.691 1.749 1.862 1.871 + 2.246 2.289 2.298 2.343 2.422 2.441 2.492 2.546 + 2.596 2.652 2.662 2.679 2.792 2.806 2.832 2.850 + 2.885 2.917 2.938 2.991 2.995 3.031 3.079 3.094 + 3.103 3.112 3.152 3.192 3.220 3.236 3.272 3.298 + 3.312 3.344 3.372 3.399 3.431 3.447 3.469 3.503 + 3.509 3.529 3.534 3.615 3.639 3.679 3.698 3.739 + 3.762 3.782 3.819 3.824 3.863 3.881 3.920 3.926 + 3.942 3.965 4.005 4.025 4.038 4.083 4.109 4.136 + 4.151 4.194 4.197 4.247 4.265 4.313 4.313 4.355 + 4.375 4.445 4.483 4.692 4.720 4.744 4.770 4.817 + 4.831 4.860 4.895 4.928 4.987 5.034 5.099 5.142 + 5.195 5.259 5.271 5.310 5.321 5.363 5.391 5.451 + 5.511 5.546 5.685 5.756 5.764 5.802 5.817 5.898 + 6.021 6.077 6.158 6.714 12.073 12.873 13.434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315768 0.000000 + 2 C -0.119381 0.000000 + 3 N -0.420135 0.000000 + 4 H 0.097211 0.000000 + 5 H 0.096846 0.000000 + 6 H 0.100484 0.000000 + 7 H 0.109626 0.000000 + 8 H 0.108088 0.000000 + 9 H 0.168461 0.000000 + 10 H 0.174568 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9031 Y -0.7742 Z 0.3735 + Tot 1.2468 + Quadrupole Moments (Debye-Ang) + XX -24.0216 XY 2.0953 YY -20.1135 + XZ -0.9945 YZ 0.3332 ZZ -19.3919 + Octopole Moments (Debye-Ang^2) + XXX 3.2382 XXY -2.5669 XYY -2.3090 + YYY -0.9617 XXZ 2.5403 XYZ -0.1727 + YYZ -0.0801 XZZ -2.8392 YZZ -1.3058 + ZZZ 1.6877 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.0142 XXXY 9.1876 XXYY -38.6509 + XYYY 3.4036 YYYY -63.2884 XXXZ -3.6404 + XXYZ -0.2568 XYYZ 0.6204 YYYZ -0.0966 + XXZZ -34.8235 XYZZ 1.5165 YYZZ -14.6729 + XZZZ -0.8263 YZZZ -0.3555 ZZZZ -38.2346 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004250 -0.0015572 0.0024511 -0.0000116 -0.0000380 0.0000153 + 2 -0.0000490 -0.0004028 -0.0023192 0.0000260 0.0000655 -0.0001601 + 3 -0.0002422 -0.0007165 -0.0001488 0.0001252 -0.0000631 -0.0000641 + 7 8 9 10 + 1 -0.0002078 0.0003027 -0.0001333 -0.0012462 + 2 0.0008867 -0.0003330 0.0004128 0.0018731 + 3 0.0007490 0.0001710 -0.0000578 0.0002473 + Max gradient component = 2.451E-03 + RMS gradient = 8.513E-04 + Gradient time: CPU 6.05 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2362259447 -0.2636842123 -0.0258293691 + 2 C -0.0410440364 0.5697304015 -0.0008221326 + 3 N -1.2794898900 -0.1989191499 -0.0542394640 + 4 H 2.1269632179 0.3639714820 0.0017068930 + 5 H 1.2783332602 -0.8643003673 -0.9353208014 + 6 H 1.2716321810 -0.9423808311 0.8271377107 + 7 H -0.0354459948 1.2769033013 -0.8322944622 + 8 H -0.0651635480 1.1728422589 0.9066682396 + 9 H -1.2069181960 -0.9484128457 -0.7302114354 + 10 H -1.4810960855 -0.6173525044 0.8435625620 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152253358 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013206 0.045222 0.069801 0.078386 0.082697 0.083537 + 0.107703 0.137780 0.159981 0.160000 0.160234 0.162544 + 0.164975 0.227822 0.320298 0.346545 0.347403 0.347483 + 0.348028 0.348388 0.387373 0.454913 0.456925 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001889 + Step Taken. Stepsize is 0.015624 + + Maximum Tolerance Cnvgd? + Gradient 0.000962 0.000300 NO + Displacement 0.010728 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010951 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2361227040 -0.2641689501 -0.0257812662 + 2 C -0.0398420408 0.5700353618 -0.0013469369 + 3 N -1.2809204028 -0.1976579696 -0.0553324478 + 4 H 2.1274182127 0.3626512670 0.0014396809 + 5 H 1.2782248033 -0.8651766731 -0.9349988952 + 6 H 1.2705005191 -0.9421770827 0.8276882360 + 7 H -0.0378459913 1.2790683167 -0.8311332195 + 8 H -0.0654813276 1.1731026418 0.9061745109 + 9 H -1.2054085262 -0.9492741538 -0.7293365890 + 10 H -1.4787710973 -0.6180052252 0.8429846674 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0206166084 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524657 + N ( 3) 2.518095 1.460323 + H ( 4) 1.089978 2.177162 3.454554 + H ( 5) 1.090715 2.160750 2.787224 1.762274 + H ( 6) 1.090544 2.165891 2.800675 1.766231 1.764385 + H ( 7) 2.157121 1.091456 2.080342 2.494267 2.518058 3.065516 + H ( 8) 2.151387 1.089928 2.069003 2.506828 3.057785 2.503081 + H ( 9) 2.631622 2.048613 1.012379 3.655532 2.493552 2.924808 + H ( 10) 2.872386 2.048134 1.011341 3.830729 3.289885 2.768360 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740756 + H ( 9) 2.517752 2.911840 + H ( 10) 2.911670 2.282422 1.629926 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859306172 3.49E-02 + 2 -134.9354835586 1.34E-02 + 3 -135.1001484980 3.99E-03 + 4 -135.1223337647 2.88E-03 + 5 -135.1519525774 2.87E-04 + 6 -135.1522508700 5.91E-05 + 7 -135.1522659502 8.69E-06 + 8 -135.1522663029 3.01E-06 + 9 -135.1522663379 8.91E-07 + 10 -135.1522663417 1.41E-07 + 11 -135.1522663420 3.90E-08 + 12 -135.1522663420 7.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.36 s wall 25.55 s + SCF energy in the final basis set = -135.1522663420 + Total energy in the final basis set = -135.1522663420 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.347 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.862 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.597 2.653 2.662 2.679 2.792 2.805 2.832 2.849 + 2.885 2.916 2.939 2.990 2.995 3.030 3.078 3.094 + 3.103 3.113 3.152 3.193 3.219 3.236 3.272 3.299 + 3.312 3.344 3.372 3.400 3.431 3.446 3.468 3.503 + 3.509 3.528 3.533 3.615 3.637 3.677 3.697 3.740 + 3.761 3.781 3.818 3.824 3.863 3.881 3.920 3.927 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.197 4.247 4.264 4.312 4.313 4.354 + 4.376 4.447 4.483 4.692 4.719 4.743 4.771 4.816 + 4.830 4.859 4.896 4.930 4.988 5.035 5.099 5.141 + 5.194 5.258 5.270 5.309 5.321 5.363 5.389 5.450 + 5.511 5.546 5.681 5.754 5.765 5.801 5.817 5.896 + 6.020 6.072 6.155 6.715 12.069 12.851 13.435 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.511 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.347 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.862 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.597 2.653 2.662 2.679 2.792 2.805 2.832 2.849 + 2.885 2.916 2.939 2.990 2.995 3.030 3.078 3.094 + 3.103 3.113 3.152 3.193 3.219 3.236 3.272 3.299 + 3.312 3.344 3.372 3.400 3.431 3.446 3.468 3.503 + 3.509 3.528 3.533 3.615 3.637 3.677 3.697 3.740 + 3.761 3.781 3.818 3.824 3.863 3.881 3.920 3.927 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.197 4.247 4.264 4.312 4.313 4.354 + 4.376 4.447 4.483 4.692 4.719 4.743 4.771 4.816 + 4.830 4.859 4.896 4.930 4.988 5.035 5.099 5.141 + 5.194 5.258 5.270 5.309 5.321 5.363 5.389 5.450 + 5.511 5.546 5.681 5.754 5.765 5.801 5.817 5.896 + 6.020 6.072 6.155 6.715 12.069 12.851 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315776 0.000000 + 2 C -0.119814 0.000000 + 3 N -0.419676 0.000000 + 4 H 0.097400 0.000000 + 5 H 0.096919 0.000000 + 6 H 0.100679 0.000000 + 7 H 0.109964 0.000000 + 8 H 0.108124 0.000000 + 9 H 0.168067 0.000000 + 10 H 0.174114 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9190 Y -0.7763 Z 0.3758 + Tot 1.2603 + Quadrupole Moments (Debye-Ang) + XX -24.0443 XY 2.0871 YY -20.1033 + XZ -0.9953 YZ 0.3286 ZZ -19.4021 + Octopole Moments (Debye-Ang^2) + XXX 3.3541 XXY -2.5634 XYY -2.3052 + YYY -0.9695 XXZ 2.5446 XYZ -0.1688 + YYZ -0.0751 XZZ -2.8143 YZZ -1.3106 + ZZZ 1.7109 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.1797 XXXY 9.1900 XXYY -38.6768 + XYYY 3.4190 YYYY -63.2885 XXXZ -3.6706 + XXYZ -0.2556 XYYZ 0.6101 YYYZ -0.1051 + XXZZ -34.8609 XYZZ 1.5098 YYZZ -14.6767 + XZZZ -0.8528 YZZZ -0.3589 ZZZZ -38.2385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003535 -0.0001726 0.0015689 -0.0000165 -0.0000221 -0.0000031 + 2 -0.0001127 -0.0005745 -0.0018720 0.0000136 0.0000999 -0.0001327 + 3 -0.0000289 -0.0008274 -0.0004602 0.0000821 -0.0000730 -0.0000699 + 7 8 9 10 + 1 -0.0006567 0.0001486 -0.0000466 -0.0011534 + 2 0.0010412 -0.0002331 0.0001140 0.0016564 + 3 0.0009367 0.0000733 -0.0000747 0.0004421 + Max gradient component = 1.872E-03 + RMS gradient = 6.873E-04 + Gradient time: CPU 6.08 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2361227040 -0.2641689501 -0.0257812662 + 2 C -0.0398420408 0.5700353618 -0.0013469369 + 3 N -1.2809204028 -0.1976579696 -0.0553324478 + 4 H 2.1274182127 0.3626512670 0.0014396809 + 5 H 1.2782248033 -0.8651766731 -0.9349988952 + 6 H 1.2705005191 -0.9421770827 0.8276882360 + 7 H -0.0378459913 1.2790683167 -0.8311332195 + 8 H -0.0654813276 1.1731026418 0.9061745109 + 9 H -1.2054085262 -0.9492741538 -0.7293365890 + 10 H -1.4787710973 -0.6180052252 0.8429846674 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152266342 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013866 0.042057 0.052002 0.074302 0.082590 0.083525 + 0.100967 0.138938 0.159788 0.160002 0.160147 0.160394 + 0.164711 0.227992 0.322343 0.347007 0.347462 0.347579 + 0.348104 0.350853 0.370986 0.454961 0.458980 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000604 + Step Taken. Stepsize is 0.010832 + + Maximum Tolerance Cnvgd? + Gradient 0.000448 0.000300 NO + Displacement 0.007941 0.001200 NO + Energy change -0.000013 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010024 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2358636867 -0.2644742125 -0.0258879316 + 2 C -0.0389397518 0.5698092401 -0.0021555309 + 3 N -1.2814342820 -0.1972014579 -0.0553664822 + 4 H 2.1275298061 0.3618282604 0.0013049807 + 5 H 1.2786884285 -0.8666078121 -0.9343097156 + 6 H 1.2692263332 -0.9412780572 0.8285033912 + 7 H -0.0393856539 1.2809704790 -0.8301214149 + 8 H -0.0658490400 1.1733173449 0.9052997349 + 9 H -1.2058372895 -0.9485566031 -0.7299313649 + 10 H -1.4758653841 -0.6194096487 0.8430220738 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0191643796 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523718 + N ( 3) 2.518369 1.461140 + H ( 4) 1.089983 2.176432 3.454962 + H ( 5) 1.090701 2.160636 2.788346 1.762090 + H ( 6) 1.090487 2.164412 2.800133 1.766077 1.764419 + H ( 7) 2.159040 1.091457 2.080366 2.496320 2.521957 3.066250 + H ( 8) 2.151467 1.090147 2.068538 2.507316 3.058306 2.501967 + H ( 9) 2.631644 2.048595 1.012565 3.655564 2.494264 2.924844 + H ( 10) 2.869575 2.047760 1.011516 3.828286 3.287489 2.763935 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738958 + H ( 9) 2.518221 2.911340 + H ( 10) 2.911070 2.281643 1.629551 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.45E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0858044323 3.49E-02 + 2 -134.9354208309 1.34E-02 + 3 -135.1001229023 3.99E-03 + 4 -135.1223291239 2.88E-03 + 5 -135.1519547043 2.87E-04 + 6 -135.1522540127 5.92E-05 + 7 -135.1522691141 8.72E-06 + 8 -135.1522694676 3.03E-06 + 9 -135.1522695033 8.89E-07 + 10 -135.1522695071 1.41E-07 + 11 -135.1522695073 3.89E-08 + 12 -135.1522695073 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.60 s + SCF energy in the final basis set = -135.1522695073 + Total energy in the final basis set = -135.1522695073 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.468 3.503 + 3.509 3.528 3.532 3.615 3.637 3.677 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.447 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.930 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.801 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.823 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.468 3.503 + 3.509 3.528 3.532 3.615 3.637 3.677 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.966 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.447 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.930 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.801 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315580 0.000000 + 2 C -0.120118 0.000000 + 3 N -0.419569 0.000000 + 4 H 0.097452 0.000000 + 5 H 0.096974 0.000000 + 6 H 0.100712 0.000000 + 7 H 0.110183 0.000000 + 8 H 0.108071 0.000000 + 9 H 0.167913 0.000000 + 10 H 0.173962 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9272 Y -0.7773 Z 0.3739 + Tot 1.2664 + Quadrupole Moments (Debye-Ang) + XX -24.0563 XY 2.0824 YY -20.0979 + XZ -0.9877 YZ 0.3242 ZZ -19.4050 + Octopole Moments (Debye-Ang^2) + XXX 3.4161 XXY -2.5620 XYY -2.3044 + YYY -0.9565 XXZ 2.5267 XYZ -0.1650 + YYZ -0.0734 XZZ -2.8091 YZZ -1.3171 + ZZZ 1.7217 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2229 XXXY 9.1859 XXYY -38.6805 + XYYY 3.4174 YYYY -63.2821 XXXZ -3.6447 + XXYZ -0.2474 XYYZ 0.6024 YYYZ -0.1075 + XXZZ -34.8635 XYZZ 1.5085 YYZZ -14.6777 + XZZZ -0.8511 YZZZ -0.3543 ZZZZ -38.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000646 0.0008359 0.0011087 -0.0000144 0.0000258 -0.0000374 + 2 -0.0000587 -0.0010607 -0.0017486 0.0000094 0.0001011 -0.0000806 + 3 0.0000415 -0.0011167 -0.0004630 0.0000729 -0.0000586 -0.0000703 + 7 8 9 10 + 1 -0.0008949 -0.0000225 0.0000142 -0.0010801 + 2 0.0012575 -0.0000744 0.0000390 0.0016162 + 3 0.0011473 0.0000410 -0.0001101 0.0005159 + Max gradient component = 1.749E-03 + RMS gradient = 7.160E-04 + Gradient time: CPU 6.10 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2358636867 -0.2644742125 -0.0258879316 + 2 C -0.0389397518 0.5698092401 -0.0021555309 + 3 N -1.2814342820 -0.1972014579 -0.0553664822 + 4 H 2.1275298061 0.3618282604 0.0013049807 + 5 H 1.2786884285 -0.8666078121 -0.9343097156 + 6 H 1.2692263332 -0.9412780572 0.8285033912 + 7 H -0.0393856539 1.2809704790 -0.8301214149 + 8 H -0.0658490400 1.1733173449 0.9052997349 + 9 H -1.2058372895 -0.9485566031 -0.7299313649 + 10 H -1.4758653841 -0.6194096487 0.8430220738 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152269507 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013925 0.036018 0.054712 0.074408 0.082485 0.083544 + 0.107250 0.139293 0.158896 0.160035 0.160343 0.160769 + 0.164711 0.228701 0.319427 0.347160 0.347436 0.347650 + 0.348040 0.350211 0.369755 0.454958 0.459011 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002121 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.001206 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001793 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0201196823 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523616 + N ( 3) 2.518284 1.461175 + H ( 4) 1.089994 2.176448 3.454973 + H ( 5) 1.090705 2.160655 2.788187 1.762097 + H ( 6) 1.090497 2.164296 2.800176 1.765975 1.764397 + H ( 7) 2.158988 1.091488 2.080694 2.496122 2.522370 3.066181 + H ( 8) 2.151351 1.090204 2.068626 2.507410 3.058311 2.501601 + H ( 9) 2.631380 2.048533 1.012555 3.655330 2.493870 2.924799 + H ( 10) 2.869199 2.047636 1.011510 3.828069 3.286935 2.763603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738822 + H ( 9) 2.518669 2.911327 + H ( 10) 2.911216 2.281580 1.629387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0858625875 3.49E-02 + 2 -134.9354120140 1.34E-02 + 3 -135.1001181359 3.99E-03 + 4 -135.1223287663 2.88E-03 + 5 -135.1519549831 2.87E-04 + 6 -135.1522541789 5.92E-05 + 7 -135.1522692868 8.72E-06 + 8 -135.1522696405 3.04E-06 + 9 -135.1522696761 8.89E-07 + 10 -135.1522696800 1.41E-07 + 11 -135.1522696802 3.89E-08 + 12 -135.1522696802 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.76 s + SCF energy in the final basis set = -135.1522696802 + Total energy in the final basis set = -135.1522696802 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315586 0.000000 + 2 C -0.120101 0.000000 + 3 N -0.419485 0.000000 + 4 H 0.097452 0.000000 + 5 H 0.096970 0.000000 + 6 H 0.100709 0.000000 + 7 H 0.110167 0.000000 + 8 H 0.108048 0.000000 + 9 H 0.167887 0.000000 + 10 H 0.173938 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9281 Y -0.7775 Z 0.3741 + Tot 1.2672 + Quadrupole Moments (Debye-Ang) + XX -24.0579 XY 2.0824 YY -20.0969 + XZ -0.9878 YZ 0.3240 ZZ -19.4061 + Octopole Moments (Debye-Ang^2) + XXX 3.4268 XXY -2.5618 XYY -2.3033 + YYY -0.9567 XXZ 2.5274 XYZ -0.1648 + YYZ -0.0733 XZZ -2.8063 YZZ -1.3177 + ZZZ 1.7256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2152 XXXY 9.1799 XXYY -38.6790 + XYYY 3.4164 YYYY -63.2842 XXXZ -3.6463 + XXYZ -0.2479 XYYZ 0.6003 YYYZ -0.1085 + XXZZ -34.8635 XYZZ 1.5078 YYZZ -14.6785 + XZZZ -0.8516 YZZZ -0.3548 ZZZZ -38.2388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000056 0.0008478 0.0010764 -0.0000019 0.0000296 -0.0000317 + 2 -0.0000173 -0.0011348 -0.0017672 0.0000027 0.0000930 -0.0000746 + 3 0.0000208 -0.0011574 -0.0004553 0.0000795 -0.0000543 -0.0000629 + 7 8 9 10 + 1 -0.0008618 -0.0000145 0.0000163 -0.0010656 + 2 0.0012943 -0.0000470 0.0000416 0.0016093 + 3 0.0011593 0.0000582 -0.0000859 0.0004978 + Max gradient component = 1.767E-03 + RMS gradient = 7.215E-04 + Gradient time: CPU 6.13 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152269680 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012300 0.016241 0.058136 0.074467 0.082460 0.083530 + 0.098690 0.138961 0.159626 0.160130 0.160432 0.161961 + 0.164969 0.228119 0.323274 0.345940 0.347335 0.347485 + 0.348482 0.348926 0.388363 0.454970 0.468244 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004537 + + Maximum Tolerance Cnvgd? + Gradient 0.000038 0.000300 YES + Displacement 0.002793 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523616 + N ( 3) 2.518284 1.461175 + H ( 4) 1.089994 2.176448 3.454973 + H ( 5) 1.090705 2.160655 2.788187 1.762097 + H ( 6) 1.090497 2.164296 2.800176 1.765975 1.764397 + H ( 7) 2.158988 1.091488 2.080694 2.496122 2.522370 3.066181 + H ( 8) 2.151351 1.090204 2.068626 2.507410 3.058311 2.501601 + H ( 9) 2.631380 2.048533 1.012555 3.655330 2.493870 2.924799 + H ( 10) 2.869199 2.047636 1.011510 3.828069 3.286935 2.763603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738822 + H ( 9) 2.518669 2.911327 + H ( 10) 2.911216 2.281580 1.629387 + + Final energy is -135.152269680198 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090204 +H 1 1.091488 2 105.690297 +N 1 1.461175 2 107.454724 3 115.510642 0 +H 4 1.011510 1 110.488000 2 46.247813 0 +H 4 1.012555 1 110.498195 2 164.745250 0 +C 1 1.523616 2 109.672449 3 -118.771929 0 +H 7 1.089994 1 111.687623 2 59.596974 0 +H 7 1.090497 1 110.681416 2 -60.992035 0 +H 7 1.090705 1 110.379057 2 179.522953 0 +$end + +PES scan, value: -160.0000 energy: -135.1522696802 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523616 + N ( 3) 2.518284 1.461175 + H ( 4) 1.089994 2.176448 3.454973 + H ( 5) 1.090705 2.160655 2.788187 1.762097 + H ( 6) 1.090497 2.164296 2.800176 1.765975 1.764397 + H ( 7) 2.158988 1.091488 2.080694 2.496122 2.522370 3.066181 + H ( 8) 2.151351 1.090204 2.068626 2.507410 3.058311 2.501601 + H ( 9) 2.631380 2.048533 1.012555 3.655330 2.493870 2.924799 + H ( 10) 2.869199 2.047636 1.011510 3.828069 3.286935 2.763603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738822 + H ( 9) 2.518669 2.911327 + H ( 10) 2.911216 2.281580 1.629387 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0858625847 3.49E-02 + 2 -134.9354120112 1.34E-02 + 3 -135.1001181331 3.99E-03 + 4 -135.1223287636 2.88E-03 + 5 -135.1519549804 2.87E-04 + 6 -135.1522541762 5.92E-05 + 7 -135.1522692841 8.72E-06 + 8 -135.1522696378 3.04E-06 + 9 -135.1522696734 8.89E-07 + 10 -135.1522696772 1.41E-07 + 11 -135.1522696775 3.89E-08 + 12 -135.1522696775 7.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 24.65 s + SCF energy in the final basis set = -135.1522696775 + Total energy in the final basis set = -135.1522696775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.824 -0.694 -0.570 -0.506 + -0.486 -0.466 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.291 0.304 0.357 0.363 0.368 0.426 0.452 + 0.470 0.482 0.502 0.512 0.528 0.535 0.553 0.587 + 0.596 0.622 0.639 0.665 0.749 0.802 0.812 0.853 + 0.873 0.961 0.971 1.009 1.025 1.051 1.098 1.110 + 1.125 1.168 1.183 1.193 1.205 1.219 1.254 1.295 + 1.322 1.333 1.348 1.373 1.399 1.442 1.461 1.501 + 1.556 1.566 1.606 1.627 1.690 1.749 1.861 1.871 + 2.246 2.288 2.298 2.343 2.422 2.441 2.491 2.545 + 2.598 2.653 2.663 2.678 2.791 2.805 2.831 2.848 + 2.884 2.916 2.939 2.990 2.995 3.029 3.077 3.093 + 3.103 3.113 3.153 3.195 3.219 3.237 3.273 3.299 + 3.312 3.344 3.372 3.400 3.431 3.445 3.467 3.503 + 3.509 3.528 3.532 3.615 3.637 3.676 3.696 3.740 + 3.761 3.780 3.816 3.823 3.863 3.880 3.920 3.928 + 3.942 3.965 4.006 4.025 4.038 4.083 4.108 4.134 + 4.149 4.194 4.196 4.247 4.265 4.312 4.314 4.354 + 4.376 4.448 4.482 4.692 4.718 4.743 4.771 4.816 + 4.829 4.859 4.896 4.931 4.988 5.035 5.099 5.142 + 5.194 5.257 5.269 5.310 5.320 5.363 5.389 5.450 + 5.511 5.547 5.679 5.753 5.766 5.802 5.818 5.896 + 6.020 6.071 6.155 6.716 12.067 12.841 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315586 0.000000 + 2 C -0.120101 0.000000 + 3 N -0.419485 0.000000 + 4 H 0.097452 0.000000 + 5 H 0.096970 0.000000 + 6 H 0.100709 0.000000 + 7 H 0.110167 0.000000 + 8 H 0.108048 0.000000 + 9 H 0.167887 0.000000 + 10 H 0.173938 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.9281 Y -0.7775 Z 0.3741 + Tot 1.2672 + Quadrupole Moments (Debye-Ang) + XX -24.0579 XY 2.0824 YY -20.0969 + XZ -0.9878 YZ 0.3240 ZZ -19.4061 + Octopole Moments (Debye-Ang^2) + XXX 3.4268 XXY -2.5618 XYY -2.3033 + YYY -0.9567 XXZ 2.5274 XYZ -0.1648 + YYZ -0.0733 XZZ -2.8063 YZZ -1.3177 + ZZZ 1.7256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.2152 XXXY 9.1799 XXYY -38.6790 + XYYY 3.4164 YYYY -63.2842 XXXZ -3.6463 + XXYZ -0.2479 XYYZ 0.6003 YYYZ -0.1085 + XXZZ -34.8635 XYZZ 1.5078 YYZZ -14.6785 + XZZZ -0.8516 YZZZ -0.3548 ZZZZ -38.2388 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000056 0.0008478 0.0010764 -0.0000019 0.0000296 -0.0000317 + 2 -0.0000173 -0.0011348 -0.0017672 0.0000027 0.0000930 -0.0000746 + 3 0.0000208 -0.0011574 -0.0004553 0.0000795 -0.0000543 -0.0000629 + 7 8 9 10 + 1 -0.0008618 -0.0000145 0.0000163 -0.0010656 + 2 0.0012943 -0.0000470 0.0000416 0.0016093 + 3 0.0011593 0.0000582 -0.0000859 0.0004978 + Max gradient component = 1.767E-03 + RMS gradient = 7.215E-04 + Gradient time: CPU 6.12 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2357060462 -0.2644396500 -0.0259468066 + 2 C -0.0389899594 0.5698212366 -0.0022151793 + 3 N -1.2815070673 -0.1972154661 -0.0554865122 + 4 H 2.1274845996 0.3617313109 0.0010192511 + 5 H 1.2784602429 -0.8669390865 -0.9341343224 + 6 H 1.2691960738 -0.9409498703 0.8286856386 + 7 H -0.0391890550 1.2813814073 -0.8298788870 + 8 H -0.0658487143 1.1732362265 0.9053719406 + 9 H -1.2056929509 -0.9486347695 -0.7299403284 + 10 H -1.4756223624 -0.6195938059 0.8428829461 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152269677 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -160.000 -150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056517 0.069934 0.079112 0.082528 + 0.083558 0.105885 0.137326 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219479 0.300210 0.346413 0.347313 + 0.347552 0.347890 0.348134 0.368176 0.455475 0.457207 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01631941 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01375080 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171931 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242316 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2621132328 -0.2699135846 -0.0295793198 + 2 C -0.0229861963 0.5484048350 -0.0133721805 + 3 N -1.2728461923 -0.2070339414 -0.0589075542 + 4 H 2.1458031419 0.3671055330 0.0076324302 + 5 H 1.3201055365 -0.8680663282 -0.9397962464 + 6 H 1.2967128715 -0.9495246766 0.8225526762 + 7 H -0.0850933130 1.3001023665 -0.8023337456 + 8 H -0.0728076874 1.1537694581 0.8919585626 + 9 H -1.2332819821 -0.9646483836 -0.7295077087 + 10 H -1.5337225583 -0.5617977451 0.8517108267 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8235825727 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523610 + N ( 3) 2.535909 1.461134 + H ( 4) 1.089994 2.176455 3.467164 + H ( 5) 1.090708 2.160682 2.817149 1.762114 + H ( 6) 1.090503 2.164294 2.816185 1.765946 1.764386 + H ( 7) 2.208408 1.091498 2.057887 2.550182 2.587361 3.100075 + H ( 8) 2.158268 1.090217 2.048420 2.514579 3.063226 2.510827 + H ( 9) 2.683198 2.065671 1.012546 3.706098 2.563852 2.968163 + H ( 10) 2.945941 2.064762 1.011504 3.887704 3.383435 2.857017 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.700644 + H ( 9) 2.540224 2.909218 + H ( 10) 2.881156 2.253678 1.659158 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0794838362 3.48E-02 + 2 -134.9344089909 1.34E-02 + 3 -135.0985152772 3.99E-03 + 4 -135.1204945162 2.88E-03 + 5 -135.1501928559 2.83E-04 + 6 -135.1504840163 5.88E-05 + 7 -135.1504989590 8.91E-06 + 8 -135.1504993189 3.15E-06 + 9 -135.1504993579 8.56E-07 + 10 -135.1504993616 1.50E-07 + 11 -135.1504993618 4.07E-08 + 12 -135.1504993619 8.04E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.11 s + SCF energy in the final basis set = -135.1504993619 + Total energy in the final basis set = -135.1504993619 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.822 -0.695 -0.569 -0.506 + -0.487 -0.465 -0.424 -0.395 -0.298 + -- Virtual -- + 0.066 0.105 0.110 0.122 0.152 0.162 0.173 0.220 + 0.259 0.292 0.302 0.355 0.364 0.371 0.434 0.455 + 0.473 0.483 0.504 0.508 0.528 0.534 0.554 0.586 + 0.595 0.623 0.642 0.659 0.747 0.806 0.810 0.850 + 0.880 0.963 0.973 1.017 1.020 1.051 1.094 1.107 + 1.118 1.157 1.180 1.196 1.205 1.220 1.261 1.290 + 1.325 1.331 1.367 1.379 1.400 1.441 1.454 1.503 + 1.559 1.570 1.604 1.630 1.699 1.737 1.843 1.869 + 2.248 2.284 2.297 2.340 2.415 2.438 2.505 2.543 + 2.587 2.648 2.670 2.680 2.784 2.813 2.827 2.845 + 2.879 2.916 2.935 2.988 2.995 3.048 3.070 3.095 + 3.096 3.114 3.161 3.183 3.218 3.246 3.271 3.285 + 3.311 3.347 3.368 3.395 3.431 3.439 3.467 3.506 + 3.515 3.529 3.534 3.597 3.654 3.684 3.690 3.737 + 3.751 3.763 3.807 3.820 3.876 3.886 3.928 3.942 + 3.952 3.968 4.008 4.023 4.048 4.074 4.104 4.141 + 4.155 4.180 4.194 4.235 4.276 4.302 4.326 4.353 + 4.376 4.430 4.469 4.701 4.703 4.740 4.771 4.783 + 4.834 4.850 4.904 4.935 5.007 5.031 5.098 5.148 + 5.175 5.231 5.267 5.305 5.323 5.362 5.387 5.435 + 5.500 5.538 5.697 5.762 5.770 5.798 5.819 5.902 + 6.008 6.098 6.178 6.687 11.997 12.859 13.424 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.822 -0.695 -0.569 -0.506 + -0.487 -0.465 -0.424 -0.395 -0.298 + -- Virtual -- + 0.066 0.105 0.110 0.122 0.152 0.162 0.173 0.220 + 0.259 0.292 0.302 0.355 0.364 0.371 0.434 0.455 + 0.473 0.483 0.504 0.508 0.528 0.534 0.554 0.586 + 0.595 0.623 0.642 0.659 0.747 0.806 0.810 0.850 + 0.880 0.963 0.973 1.017 1.020 1.051 1.094 1.107 + 1.118 1.157 1.180 1.196 1.205 1.220 1.261 1.290 + 1.325 1.331 1.367 1.379 1.400 1.441 1.454 1.503 + 1.559 1.570 1.604 1.630 1.699 1.737 1.843 1.869 + 2.248 2.284 2.297 2.340 2.415 2.438 2.505 2.543 + 2.587 2.648 2.670 2.680 2.784 2.813 2.827 2.845 + 2.879 2.916 2.935 2.988 2.995 3.048 3.070 3.095 + 3.096 3.114 3.161 3.183 3.218 3.246 3.271 3.285 + 3.311 3.347 3.368 3.395 3.431 3.439 3.467 3.506 + 3.515 3.529 3.534 3.597 3.654 3.684 3.690 3.737 + 3.751 3.763 3.807 3.820 3.876 3.886 3.928 3.942 + 3.952 3.968 4.008 4.023 4.048 4.074 4.104 4.141 + 4.155 4.180 4.194 4.235 4.276 4.302 4.326 4.353 + 4.376 4.430 4.469 4.701 4.703 4.740 4.771 4.783 + 4.834 4.850 4.904 4.935 5.007 5.031 5.098 5.148 + 5.175 5.231 5.267 5.305 5.323 5.362 5.387 5.435 + 5.500 5.538 5.697 5.762 5.770 5.798 5.819 5.902 + 6.008 6.098 6.178 6.687 11.997 12.859 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.311883 0.000000 + 2 C -0.120633 0.000000 + 3 N -0.435569 0.000000 + 4 H 0.098028 0.000000 + 5 H 0.097548 0.000000 + 6 H 0.101620 0.000000 + 7 H 0.112448 0.000000 + 8 H 0.105035 0.000000 + 9 H 0.173328 0.000000 + 10 H 0.180078 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7932 Y -0.7344 Z 0.4109 + Tot 1.1564 + Quadrupole Moments (Debye-Ang) + XX -23.5430 XY 1.9705 YY -20.1319 + XZ -1.0535 YZ 0.4254 ZZ -19.4701 + Octopole Moments (Debye-Ang^2) + XXX 1.7012 XXY -2.4998 XYY -2.5397 + YYY -0.2765 XXZ 2.9269 XYZ -0.2630 + YYZ -0.1495 XZZ -3.2011 YZZ -1.2660 + ZZZ 2.0377 + Hexadecapole Moments (Debye-Ang^3) + XXXX -193.9349 XXXY 9.6597 XXYY -39.0577 + XYYY 3.2971 YYYY -62.4764 XXXZ -4.1623 + XXYZ -0.1085 XYYZ 0.9215 YYYZ -0.0830 + XXZZ -34.9859 XYZZ 1.4626 YYZZ -14.7025 + XZZZ -0.9123 YZZZ -0.2606 ZZZZ -38.1672 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0018792 0.0098973 0.0011775 0.0002275 -0.0000875 0.0006780 + 2 -0.0014641 -0.0067388 -0.0018174 -0.0001388 0.0002544 -0.0005732 + 3 0.0032335 -0.0065991 0.0004576 0.0002141 -0.0001240 0.0000348 + 7 8 9 10 + 1 -0.0080743 -0.0027503 -0.0001003 -0.0028472 + 2 0.0042066 0.0015356 0.0005537 0.0041821 + 3 0.0056148 -0.0027485 -0.0033697 0.0032863 + Max gradient component = 9.897E-03 + RMS gradient = 3.600E-03 + Gradient time: CPU 6.03 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2621132328 -0.2699135846 -0.0295793198 + 2 C -0.0229861963 0.5484048350 -0.0133721805 + 3 N -1.2728461923 -0.2070339414 -0.0589075542 + 4 H 2.1458031419 0.3671055330 0.0076324302 + 5 H 1.3201055365 -0.8680663282 -0.9397962464 + 6 H 1.2967128715 -0.9495246766 0.8225526762 + 7 H -0.0850933130 1.3001023665 -0.8023337456 + 8 H -0.0728076874 1.1537694581 0.8919585626 + 9 H -1.2332819821 -0.9646483836 -0.7295077087 + 10 H -1.5337225583 -0.5617977451 0.8517108267 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150499362 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.149 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964186 0.045003 0.060071 0.069985 0.080064 0.082567 + 0.083564 0.124503 0.144787 0.160000 0.164323 0.227851 + 0.306139 0.346563 0.347313 0.347575 0.348132 0.349094 + 0.368177 0.455977 0.460931 1.041818 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003051 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075304 + Step Taken. Stepsize is 0.073516 + + Maximum Tolerance Cnvgd? + Gradient 0.005753 0.000300 NO + Displacement 0.030299 0.001200 NO + Energy change 0.001770 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088288 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2533550110 -0.2661431395 -0.0337681745 + 2 C -0.0263925213 0.5530387004 -0.0113500973 + 3 N -1.2686827491 -0.2145922216 -0.0602583882 + 4 H 2.1380270604 0.3691417910 0.0064526281 + 5 H 1.3107164008 -0.8617247684 -0.9457212741 + 6 H 1.2826021062 -0.9475025199 0.8166574281 + 7 H -0.0604563343 1.3036656636 -0.8040394579 + 8 H -0.0669562175 1.1531793135 0.8995639734 + 9 H -1.2177625846 -0.9821528663 -0.7164959993 + 10 H -1.5404533185 -0.5585124200 0.8493171023 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9457495052 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519643 + N ( 3) 2.522704 1.461141 + H ( 4) 1.089885 2.172291 3.457003 + H ( 5) 1.090718 2.159274 2.802878 1.762416 + H ( 6) 1.090105 2.156545 2.795567 1.766843 1.764689 + H ( 7) 2.187171 1.092226 2.078011 2.522610 2.566925 3.081919 + H ( 8) 2.151466 1.091595 2.058204 2.504858 3.059885 2.498208 + H ( 9) 2.661806 2.067222 1.011133 3.689170 2.541703 2.933187 + H ( 10) 2.944603 2.066077 1.009687 3.886152 3.382790 2.849916 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.710249 + H ( 9) 2.563589 2.914730 + H ( 10) 2.896841 2.259116 1.653896 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856490448 3.49E-02 + 2 -134.9354237929 1.34E-02 + 3 -135.0990648115 3.99E-03 + 4 -135.1209698326 2.88E-03 + 5 -135.1507099323 2.80E-04 + 6 -135.1509923196 5.93E-05 + 7 -135.1510074524 8.90E-06 + 8 -135.1510078136 3.06E-06 + 9 -135.1510078501 8.63E-07 + 10 -135.1510078538 1.53E-07 + 11 -135.1510078541 4.06E-08 + 12 -135.1510078541 7.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.75 s + SCF energy in the final basis set = -135.1510078541 + Total energy in the final basis set = -135.1510078541 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.823 -0.694 -0.569 -0.508 + -0.488 -0.463 -0.424 -0.396 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.123 0.152 0.162 0.173 0.221 + 0.258 0.292 0.304 0.356 0.364 0.370 0.435 0.456 + 0.472 0.482 0.504 0.509 0.529 0.535 0.555 0.586 + 0.596 0.623 0.641 0.660 0.745 0.807 0.814 0.852 + 0.879 0.964 0.974 1.015 1.023 1.051 1.095 1.110 + 1.122 1.157 1.181 1.193 1.206 1.222 1.258 1.286 + 1.325 1.331 1.362 1.378 1.399 1.442 1.458 1.505 + 1.556 1.568 1.604 1.631 1.696 1.740 1.851 1.868 + 2.245 2.289 2.301 2.344 2.420 2.441 2.507 2.542 + 2.585 2.648 2.666 2.681 2.785 2.813 2.827 2.847 + 2.878 2.917 2.936 2.990 2.998 3.054 3.073 3.095 + 3.098 3.113 3.161 3.175 3.218 3.246 3.269 3.281 + 3.313 3.350 3.372 3.394 3.431 3.440 3.469 3.509 + 3.515 3.527 3.534 3.599 3.650 3.689 3.695 3.743 + 3.755 3.773 3.809 3.821 3.873 3.887 3.930 3.940 + 3.952 3.970 4.009 4.022 4.044 4.077 4.101 4.143 + 4.163 4.182 4.198 4.237 4.271 4.303 4.326 4.355 + 4.380 4.434 4.470 4.697 4.706 4.739 4.770 4.793 + 4.833 4.853 4.904 4.924 5.002 5.026 5.100 5.150 + 5.181 5.245 5.270 5.310 5.323 5.369 5.395 5.444 + 5.508 5.535 5.699 5.760 5.770 5.801 5.820 5.906 + 6.006 6.100 6.170 6.693 12.004 12.881 13.461 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.823 -0.694 -0.569 -0.508 + -0.488 -0.463 -0.424 -0.396 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.123 0.152 0.162 0.173 0.221 + 0.258 0.292 0.304 0.356 0.364 0.370 0.435 0.456 + 0.472 0.482 0.504 0.509 0.529 0.535 0.555 0.586 + 0.596 0.623 0.641 0.660 0.745 0.807 0.814 0.852 + 0.879 0.964 0.974 1.015 1.023 1.051 1.095 1.110 + 1.122 1.157 1.181 1.193 1.206 1.222 1.258 1.286 + 1.325 1.331 1.362 1.378 1.399 1.442 1.458 1.505 + 1.556 1.568 1.604 1.631 1.696 1.740 1.851 1.868 + 2.245 2.289 2.301 2.344 2.420 2.441 2.507 2.542 + 2.585 2.648 2.666 2.681 2.785 2.813 2.827 2.847 + 2.878 2.917 2.936 2.990 2.998 3.054 3.073 3.095 + 3.098 3.113 3.161 3.175 3.218 3.246 3.269 3.281 + 3.313 3.350 3.372 3.394 3.431 3.440 3.469 3.509 + 3.515 3.527 3.534 3.599 3.650 3.689 3.695 3.743 + 3.755 3.773 3.809 3.821 3.873 3.887 3.930 3.940 + 3.952 3.970 4.009 4.022 4.044 4.077 4.101 4.143 + 4.163 4.182 4.198 4.237 4.271 4.303 4.326 4.355 + 4.380 4.434 4.470 4.697 4.706 4.739 4.770 4.793 + 4.833 4.853 4.904 4.924 5.002 5.026 5.100 5.150 + 5.181 5.245 5.270 5.310 5.323 5.369 5.395 5.444 + 5.508 5.535 5.699 5.760 5.770 5.801 5.820 5.906 + 6.006 6.100 6.170 6.693 12.004 12.881 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.312356 0.000000 + 2 C -0.116460 0.000000 + 3 N -0.434639 0.000000 + 4 H 0.097120 0.000000 + 5 H 0.097480 0.000000 + 6 H 0.101165 0.000000 + 7 H 0.109791 0.000000 + 8 H 0.104316 0.000000 + 9 H 0.173270 0.000000 + 10 H 0.180313 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7895 Y -0.7251 Z 0.4349 + Tot 1.1568 + Quadrupole Moments (Debye-Ang) + XX -23.5645 XY 1.9976 YY -20.0984 + XZ -1.1463 YZ 0.4439 ZZ -19.4891 + Octopole Moments (Debye-Ang^2) + XXX 1.6482 XXY -2.4331 XYY -2.5235 + YYY -0.3790 XXZ 3.0754 XYZ -0.2563 + YYZ -0.1565 XZZ -3.0954 YZZ -1.2212 + ZZZ 2.1266 + Hexadecapole Moments (Debye-Ang^3) + XXXX -192.3610 XXXY 9.1426 XXYY -38.8206 + XYYY 3.0935 YYYY -62.7203 XXXZ -4.2913 + XXYZ -0.1498 XYYZ 0.9460 YYYZ -0.0882 + XXZZ -34.8148 XYZZ 1.3547 YYZZ -14.7495 + XZZZ -0.8380 YZZZ -0.3183 ZZZZ -38.1881 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001949 0.0077844 0.0016275 -0.0000912 0.0000442 -0.0000631 + 2 -0.0001942 -0.0055682 -0.0050002 0.0000173 0.0001702 -0.0000827 + 3 0.0018230 -0.0061184 0.0017442 0.0002037 -0.0000884 -0.0000374 + 7 8 9 10 + 1 -0.0043339 -0.0014223 -0.0005909 -0.0027597 + 2 0.0041178 0.0018109 0.0008367 0.0038924 + 3 0.0045276 -0.0013741 -0.0022119 0.0015317 + Max gradient component = 7.784E-03 + RMS gradient = 2.931E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2533550110 -0.2661431395 -0.0337681745 + 2 C -0.0263925213 0.5530387004 -0.0113500973 + 3 N -1.2686827491 -0.2145922216 -0.0602583882 + 4 H 2.1380270604 0.3691417910 0.0064526281 + 5 H 1.3107164008 -0.8617247684 -0.9457212741 + 6 H 1.2826021062 -0.9475025199 0.8166574281 + 7 H -0.0604563343 1.3036656636 -0.8040394579 + 8 H -0.0669562175 1.1531793135 0.8995639734 + 9 H -1.2177625846 -0.9821528663 -0.7164959993 + 10 H -1.5404533185 -0.5585124200 0.8493171023 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151007854 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953555 0.036910 0.045176 0.069748 0.077008 0.082623 + 0.083564 0.107078 0.137970 0.159944 0.160000 0.165484 + 0.228374 0.320394 0.346278 0.347313 0.347582 0.348112 + 0.350045 0.384130 0.455652 0.459106 1.057411 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00053974 + Step Taken. Stepsize is 0.114885 + + Maximum Tolerance Cnvgd? + Gradient 0.002394 0.000300 NO + Displacement 0.056798 0.001200 NO + Energy change -0.000508 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.114020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2449611246 -0.2627267368 -0.0379703893 + 2 C -0.0347729636 0.5584589600 -0.0056964852 + 3 N -1.2668134427 -0.2167224120 -0.0665703587 + 4 H 2.1313887598 0.3703937600 0.0031645220 + 5 H 1.2988063508 -0.8529754801 -0.9535587907 + 6 H 1.2765392818 -0.9499315003 0.8077043756 + 7 H -0.0375403685 1.3012741130 -0.8075322131 + 8 H -0.0661220841 1.1470528476 0.9132603178 + 9 H -1.1890243311 -1.0028733404 -0.6953898607 + 10 H -1.5534254737 -0.5435526782 0.8429466229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0723109394 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520890 + N ( 3) 2.512359 1.456892 + H ( 4) 1.090086 2.174328 3.449253 + H ( 5) 1.090686 2.160792 2.788184 1.762142 + H ( 6) 1.090144 2.157870 2.787579 1.766723 1.764070 + H ( 7) 2.164055 1.093034 2.089127 2.495600 2.539279 3.066549 + H ( 8) 2.147384 1.091745 2.064367 2.502105 3.057476 2.492233 + H ( 9) 2.627604 2.060517 1.009702 3.660462 2.505678 2.888096 + H ( 10) 2.947176 2.059352 1.008060 3.888237 3.385026 2.859211 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727926 + H ( 9) 2.578291 2.910472 + H ( 10) 2.902649 2.252812 1.646282 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0928956337 3.50E-02 + 2 -134.9361378952 1.34E-02 + 3 -135.0994933493 3.98E-03 + 4 -135.1213594625 2.88E-03 + 5 -135.1510384674 2.76E-04 + 6 -135.1513125273 5.94E-05 + 7 -135.1513276946 8.84E-06 + 8 -135.1513280549 2.92E-06 + 9 -135.1513280882 8.71E-07 + 10 -135.1513280918 1.60E-07 + 11 -135.1513280920 4.06E-08 + 12 -135.1513280921 7.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.69 s + SCF energy in the final basis set = -135.1513280921 + Total energy in the final basis set = -135.1513280921 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.509 + -0.489 -0.462 -0.423 -0.398 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.173 0.222 + 0.258 0.292 0.305 0.356 0.364 0.370 0.435 0.456 + 0.471 0.481 0.503 0.510 0.529 0.535 0.556 0.587 + 0.595 0.621 0.640 0.659 0.745 0.806 0.817 0.854 + 0.879 0.968 0.974 1.012 1.026 1.051 1.096 1.113 + 1.126 1.156 1.181 1.189 1.208 1.222 1.258 1.282 + 1.324 1.331 1.357 1.377 1.399 1.443 1.463 1.508 + 1.550 1.566 1.605 1.631 1.694 1.744 1.858 1.866 + 2.243 2.292 2.304 2.350 2.424 2.440 2.507 2.541 + 2.581 2.647 2.660 2.683 2.789 2.810 2.828 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.077 3.094 + 3.099 3.113 3.158 3.169 3.216 3.243 3.268 3.279 + 3.316 3.354 3.377 3.395 3.431 3.443 3.468 3.511 + 3.513 3.522 3.534 3.603 3.647 3.691 3.704 3.746 + 3.756 3.782 3.812 3.824 3.868 3.887 3.929 3.936 + 3.952 3.973 4.008 4.022 4.039 4.082 4.097 4.140 + 4.165 4.191 4.200 4.239 4.265 4.302 4.322 4.358 + 4.384 4.437 4.475 4.694 4.717 4.735 4.770 4.808 + 4.829 4.856 4.904 4.919 4.998 5.027 5.106 5.149 + 5.191 5.256 5.273 5.313 5.321 5.371 5.399 5.453 + 5.508 5.535 5.702 5.762 5.771 5.803 5.820 5.909 + 6.007 6.099 6.170 6.704 12.009 12.921 13.474 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.509 + -0.489 -0.462 -0.423 -0.398 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.173 0.222 + 0.258 0.292 0.305 0.356 0.364 0.370 0.435 0.456 + 0.471 0.481 0.503 0.510 0.529 0.535 0.556 0.587 + 0.595 0.621 0.640 0.659 0.745 0.806 0.817 0.854 + 0.879 0.968 0.974 1.012 1.026 1.051 1.096 1.113 + 1.126 1.156 1.181 1.189 1.208 1.222 1.258 1.282 + 1.324 1.331 1.357 1.377 1.399 1.443 1.463 1.508 + 1.550 1.566 1.605 1.631 1.694 1.744 1.858 1.866 + 2.243 2.292 2.304 2.350 2.424 2.440 2.507 2.541 + 2.581 2.647 2.660 2.683 2.789 2.810 2.828 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.077 3.094 + 3.099 3.113 3.158 3.169 3.216 3.243 3.268 3.279 + 3.316 3.354 3.377 3.395 3.431 3.443 3.468 3.511 + 3.513 3.522 3.534 3.603 3.647 3.691 3.704 3.746 + 3.756 3.782 3.812 3.824 3.868 3.887 3.929 3.936 + 3.952 3.973 4.008 4.022 4.039 4.082 4.097 4.140 + 4.165 4.191 4.200 4.239 4.265 4.302 4.322 4.358 + 4.384 4.437 4.475 4.694 4.717 4.735 4.770 4.808 + 4.829 4.856 4.904 4.919 4.998 5.027 5.106 5.149 + 5.191 5.256 5.273 5.313 5.321 5.371 5.399 5.453 + 5.508 5.535 5.702 5.762 5.771 5.803 5.820 5.909 + 6.007 6.099 6.170 6.704 12.009 12.921 13.474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315156 0.000000 + 2 C -0.112196 0.000000 + 3 N -0.429639 0.000000 + 4 H 0.096794 0.000000 + 5 H 0.097467 0.000000 + 6 H 0.101002 0.000000 + 7 H 0.106417 0.000000 + 8 H 0.103701 0.000000 + 9 H 0.172260 0.000000 + 10 H 0.179349 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7908 Y -0.7264 Z 0.4833 + Tot 1.1776 + Quadrupole Moments (Debye-Ang) + XX -23.5935 XY 1.9901 YY -20.0903 + XZ -1.2946 YZ 0.4734 ZZ -19.5341 + Octopole Moments (Debye-Ang^2) + XXX 1.7375 XXY -2.3316 XYY -2.4611 + YYY -0.6555 XXZ 3.3599 XYZ -0.2591 + YYZ -0.1458 XZZ -2.9081 YZZ -1.1496 + ZZZ 2.2630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.0117 XXXY 8.7484 XXYY -38.6698 + XYYY 3.1154 YYYY -62.9008 XXXZ -4.6863 + XXYZ -0.2373 XYYZ 0.9563 YYYZ -0.1231 + XXZZ -34.7838 XYZZ 1.2601 YYZZ -14.8074 + XZZZ -0.8694 YZZZ -0.4211 ZZZZ -38.2484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008378 0.0012035 0.0033974 0.0000356 0.0002143 -0.0002970 + 2 0.0005429 -0.0040634 -0.0055968 0.0000178 0.0000457 0.0001240 + 3 0.0000620 -0.0039054 0.0020277 0.0002294 0.0000568 -0.0000962 + 7 8 9 10 + 1 -0.0010004 -0.0002449 -0.0004681 -0.0020027 + 2 0.0028657 0.0009619 0.0013334 0.0037687 + 3 0.0024251 0.0000874 -0.0006645 -0.0002222 + Max gradient component = 5.597E-03 + RMS gradient = 1.985E-03 + Gradient time: CPU 6.11 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2449611246 -0.2627267368 -0.0379703893 + 2 C -0.0347729636 0.5584589600 -0.0056964852 + 3 N -1.2668134427 -0.2167224120 -0.0665703587 + 4 H 2.1313887598 0.3703937600 0.0031645220 + 5 H 1.2988063508 -0.8529754801 -0.9535587907 + 6 H 1.2765392818 -0.9499315003 0.8077043756 + 7 H -0.0375403685 1.3012741130 -0.8075322131 + 8 H -0.0661220841 1.1470528476 0.9132603178 + 9 H -1.1890243311 -1.0028733404 -0.6953898607 + 10 H -1.5534254737 -0.5435526782 0.8429466229 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151328092 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941235 0.025082 0.045203 0.069903 0.077960 0.082635 + 0.083583 0.114439 0.141865 0.159910 0.160000 0.160533 + 0.166990 0.230764 0.324718 0.346468 0.347316 0.347582 + 0.348171 0.355183 0.385458 0.456118 0.467853 1.078635 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000053 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00008288 + Step Taken. Stepsize is 0.051649 + + Maximum Tolerance Cnvgd? + Gradient 0.001524 0.000300 NO + Displacement 0.034311 0.001200 NO + Energy change -0.000320 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044922 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2437815134 -0.2623487713 -0.0383964503 + 2 C -0.0367394222 0.5611757540 -0.0027680169 + 3 N -1.2684248029 -0.2149390551 -0.0713615458 + 4 H 2.1305122251 0.3703736482 0.0007695365 + 5 H 1.2935924098 -0.8501025110 -0.9558869487 + 6 H 1.2790304019 -0.9521916058 0.8053269499 + 7 H -0.0338447510 1.3002052704 -0.8079128063 + 8 H -0.0655401584 1.1446528623 0.9184770270 + 9 H -1.1773067572 -1.0112016448 -0.6865240674 + 10 H -1.5610638054 -0.5372264141 0.8386340624 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0490745216 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522891 + N ( 3) 2.512870 1.457432 + H ( 4) 1.090029 2.175637 3.449720 + H ( 5) 1.090745 2.161001 2.783837 1.762154 + H ( 6) 1.090410 2.162070 2.793144 1.766780 1.764230 + H ( 7) 2.160106 1.092900 2.088626 2.490581 2.531365 3.065856 + H ( 8) 2.146994 1.090856 2.067656 2.502867 3.056065 2.493477 + H ( 9) 2.615821 2.059317 1.010327 3.650040 2.490753 2.874490 + H ( 10) 2.951592 2.058643 1.008761 3.892748 3.386334 2.870443 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733673 + H ( 9) 2.581636 2.908567 + H ( 10) 2.901667 2.252040 1.642568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.30E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0903000457 3.49E-02 + 2 -134.9358920624 1.34E-02 + 3 -135.0995346205 3.98E-03 + 4 -135.1214149634 2.88E-03 + 5 -135.1510915998 2.78E-04 + 6 -135.1513704859 5.93E-05 + 7 -135.1513856047 8.85E-06 + 8 -135.1513859665 2.90E-06 + 9 -135.1513859993 8.76E-07 + 10 -135.1513860030 1.63E-07 + 11 -135.1513860032 4.07E-08 + 12 -135.1513860032 7.59E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 25.65 s + SCF energy in the final basis set = -135.1513860032 + Total energy in the final basis set = -135.1513860032 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.357 0.363 0.370 0.434 0.456 + 0.471 0.481 0.503 0.510 0.528 0.535 0.555 0.587 + 0.595 0.620 0.639 0.658 0.745 0.805 0.818 0.854 + 0.880 0.969 0.974 1.011 1.026 1.051 1.097 1.114 + 1.127 1.155 1.181 1.187 1.208 1.220 1.258 1.281 + 1.323 1.329 1.356 1.376 1.398 1.443 1.464 1.509 + 1.547 1.566 1.605 1.632 1.693 1.745 1.858 1.866 + 2.241 2.292 2.305 2.352 2.424 2.439 2.504 2.540 + 2.580 2.645 2.658 2.683 2.790 2.807 2.829 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.078 3.093 + 3.099 3.113 3.156 3.168 3.215 3.241 3.269 3.280 + 3.316 3.355 3.378 3.395 3.430 3.444 3.465 3.511 + 3.512 3.519 3.533 3.602 3.644 3.691 3.705 3.745 + 3.755 3.782 3.814 3.825 3.864 3.886 3.927 3.936 + 3.952 3.975 4.005 4.023 4.037 4.083 4.095 4.137 + 4.162 4.192 4.200 4.239 4.262 4.302 4.319 4.358 + 4.384 4.437 4.477 4.694 4.720 4.732 4.771 4.810 + 4.828 4.854 4.902 4.922 4.996 5.029 5.108 5.148 + 5.193 5.257 5.273 5.312 5.320 5.370 5.397 5.452 + 5.505 5.536 5.697 5.760 5.769 5.802 5.819 5.906 + 6.005 6.092 6.165 6.707 12.003 12.909 13.461 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.823 -0.694 -0.570 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.298 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.357 0.363 0.370 0.434 0.456 + 0.471 0.481 0.503 0.510 0.528 0.535 0.555 0.587 + 0.595 0.620 0.639 0.658 0.745 0.805 0.818 0.854 + 0.880 0.969 0.974 1.011 1.026 1.051 1.097 1.114 + 1.127 1.155 1.181 1.187 1.208 1.220 1.258 1.281 + 1.323 1.329 1.356 1.376 1.398 1.443 1.464 1.509 + 1.547 1.566 1.605 1.632 1.693 1.745 1.858 1.866 + 2.241 2.292 2.305 2.352 2.424 2.439 2.504 2.540 + 2.580 2.645 2.658 2.683 2.790 2.807 2.829 2.850 + 2.878 2.918 2.938 2.993 2.998 3.057 3.078 3.093 + 3.099 3.113 3.156 3.168 3.215 3.241 3.269 3.280 + 3.316 3.355 3.378 3.395 3.430 3.444 3.465 3.511 + 3.512 3.519 3.533 3.602 3.644 3.691 3.705 3.745 + 3.755 3.782 3.814 3.825 3.864 3.886 3.927 3.936 + 3.952 3.975 4.005 4.023 4.037 4.083 4.095 4.137 + 4.162 4.192 4.200 4.239 4.262 4.302 4.319 4.358 + 4.384 4.437 4.477 4.694 4.720 4.732 4.771 4.810 + 4.828 4.854 4.902 4.922 4.996 5.029 5.108 5.148 + 5.193 5.257 5.273 5.312 5.320 5.370 5.397 5.452 + 5.505 5.536 5.697 5.760 5.769 5.802 5.819 5.906 + 6.005 6.092 6.165 6.707 12.003 12.909 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.316600 0.000000 + 2 C -0.111494 0.000000 + 3 N -0.427602 0.000000 + 4 H 0.097096 0.000000 + 5 H 0.097491 0.000000 + 6 H 0.101334 0.000000 + 7 H 0.105892 0.000000 + 8 H 0.103929 0.000000 + 9 H 0.171509 0.000000 + 10 H 0.178445 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8035 Y -0.7291 Z 0.5076 + Tot 1.1979 + Quadrupole Moments (Debye-Ang) + XX -23.6121 XY 1.9786 YY -20.0800 + XZ -1.3537 YZ 0.4792 ZZ -19.5667 + Octopole Moments (Debye-Ang^2) + XXX 1.8298 XXY -2.3054 XYY -2.4351 + YYY -0.7862 XXZ 3.5005 XYZ -0.2613 + YYZ -0.1337 XZZ -2.8123 YZZ -1.1231 + ZZZ 2.3231 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.0006 XXXY 8.6973 XXYY -38.6972 + XYYY 3.1797 YYYY -62.9506 XXXZ -4.9593 + XXYZ -0.2906 XYYZ 0.9440 YYYZ -0.1574 + XXZZ -34.8819 XYZZ 1.2287 YYZZ -14.8288 + XZZZ -0.9613 YZZZ -0.4746 ZZZZ -38.2842 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002006 -0.0003120 0.0033230 0.0000306 0.0001163 -0.0001256 + 2 0.0003766 -0.0023951 -0.0045299 0.0000064 0.0000287 -0.0000402 + 3 -0.0001068 -0.0026857 0.0012183 0.0002176 0.0000154 -0.0000258 + 7 8 9 10 + 1 -0.0006968 0.0001835 -0.0003660 -0.0019524 + 2 0.0022000 0.0003729 0.0007263 0.0032542 + 3 0.0017596 0.0001242 -0.0004266 -0.0000902 + Max gradient component = 4.530E-03 + RMS gradient = 1.530E-03 + Gradient time: CPU 6.10 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2437815134 -0.2623487713 -0.0383964503 + 2 C -0.0367394222 0.5611757540 -0.0027680169 + 3 N -1.2684248029 -0.2149390551 -0.0713615458 + 4 H 2.1305122251 0.3703736482 0.0007695365 + 5 H 1.2935924098 -0.8501025110 -0.9558869487 + 6 H 1.2790304019 -0.9521916058 0.8053269499 + 7 H -0.0338447510 1.3002052704 -0.8079128063 + 8 H -0.0655401584 1.1446528623 0.9184770270 + 9 H -1.1773067572 -1.0112016448 -0.6865240674 + 10 H -1.5610638054 -0.5372264141 0.8386340624 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151386003 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015962 0.045436 0.070724 0.079073 0.082582 0.083541 + 0.115112 0.138699 0.159736 0.159996 0.160000 0.162200 + 0.165521 0.229266 0.318452 0.346060 0.347332 0.347398 + 0.348076 0.348603 0.387211 0.455634 0.457497 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004611 + Step Taken. Stepsize is 0.045510 + + Maximum Tolerance Cnvgd? + Gradient 0.000921 0.000300 NO + Displacement 0.033242 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035935 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2431019087 -0.2628465717 -0.0386540161 + 2 C -0.0369070403 0.5631824536 -0.0007815857 + 3 N -1.2706381036 -0.2120092248 -0.0762818245 + 4 H 2.1301206568 0.3694653004 -0.0018048501 + 5 H 1.2894575822 -0.8490497026 -0.9573131144 + 6 H 1.2805361647 -0.9537751092 0.8041354250 + 7 H -0.0337598880 1.3004437576 -0.8069753223 + 8 H -0.0665579721 1.1424770798 0.9221182545 + 9 H -1.1664627530 -1.0170694686 -0.6789603084 + 10 H -1.5648937022 -0.5324209817 0.8348750825 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0231577476 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523870 + N ( 3) 2.514536 1.459012 + H ( 4) 1.089944 2.175669 3.450916 + H ( 5) 1.090742 2.160693 2.781389 1.761956 + H ( 6) 1.090448 2.164419 2.798900 1.767003 1.764582 + H ( 7) 2.159762 1.092480 2.085976 2.489458 2.528602 3.066685 + H ( 8) 2.147842 1.090048 2.069117 2.505310 3.055686 2.494565 + H ( 9) 2.604774 2.057430 1.011037 3.639846 2.477349 2.862059 + H ( 10) 2.953060 2.057526 1.009682 3.894427 3.385190 2.876622 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736604 + H ( 9) 2.582687 2.904632 + H ( 10) 2.898178 2.248979 1.638697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877813922 3.49E-02 + 2 -134.9356144731 1.34E-02 + 3 -135.0995618123 3.98E-03 + 4 -135.1214540680 2.88E-03 + 5 -135.1511138111 2.81E-04 + 6 -135.1513991263 5.92E-05 + 7 -135.1514141949 8.89E-06 + 8 -135.1514145592 2.92E-06 + 9 -135.1514145924 8.78E-07 + 10 -135.1514145961 1.65E-07 + 11 -135.1514145963 4.05E-08 + 12 -135.1514145963 7.51E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.54 s + SCF energy in the final basis set = -135.1514145963 + Total energy in the final basis set = -135.1514145963 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.823 -0.694 -0.569 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.356 0.363 0.369 0.434 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.587 + 0.595 0.619 0.638 0.657 0.745 0.803 0.818 0.855 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.280 + 1.323 1.328 1.355 1.376 1.398 1.443 1.463 1.510 + 1.545 1.565 1.606 1.632 1.691 1.746 1.857 1.866 + 2.241 2.291 2.305 2.353 2.423 2.438 2.501 2.539 + 2.580 2.645 2.657 2.682 2.791 2.804 2.829 2.849 + 2.878 2.918 2.938 2.992 2.998 3.056 3.078 3.093 + 3.099 3.114 3.155 3.169 3.214 3.239 3.269 3.282 + 3.315 3.357 3.378 3.396 3.430 3.444 3.462 3.510 + 3.512 3.517 3.532 3.602 3.641 3.690 3.704 3.745 + 3.755 3.781 3.815 3.824 3.862 3.885 3.928 3.937 + 3.952 3.976 4.004 4.023 4.035 4.084 4.093 4.134 + 4.159 4.193 4.199 4.238 4.259 4.302 4.315 4.357 + 4.385 4.437 4.480 4.694 4.722 4.729 4.773 4.811 + 4.828 4.853 4.902 4.926 4.997 5.033 5.109 5.148 + 5.195 5.258 5.272 5.310 5.320 5.368 5.394 5.451 + 5.503 5.538 5.690 5.761 5.765 5.800 5.819 5.903 + 6.004 6.083 6.161 6.710 11.997 12.886 13.453 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.823 -0.694 -0.569 -0.508 + -0.490 -0.461 -0.423 -0.399 -0.299 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.222 + 0.258 0.292 0.306 0.356 0.363 0.369 0.434 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.587 + 0.595 0.619 0.638 0.657 0.745 0.803 0.818 0.855 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.280 + 1.323 1.328 1.355 1.376 1.398 1.443 1.463 1.510 + 1.545 1.565 1.606 1.632 1.691 1.746 1.857 1.866 + 2.241 2.291 2.305 2.353 2.423 2.438 2.501 2.539 + 2.580 2.645 2.657 2.682 2.791 2.804 2.829 2.849 + 2.878 2.918 2.938 2.992 2.998 3.056 3.078 3.093 + 3.099 3.114 3.155 3.169 3.214 3.239 3.269 3.282 + 3.315 3.357 3.378 3.396 3.430 3.444 3.462 3.510 + 3.512 3.517 3.532 3.602 3.641 3.690 3.704 3.745 + 3.755 3.781 3.815 3.824 3.862 3.885 3.928 3.937 + 3.952 3.976 4.004 4.023 4.035 4.084 4.093 4.134 + 4.159 4.193 4.199 4.238 4.259 4.302 4.315 4.357 + 4.385 4.437 4.480 4.694 4.722 4.729 4.773 4.811 + 4.828 4.853 4.902 4.926 4.997 5.033 5.109 5.148 + 5.195 5.258 5.272 5.310 5.320 5.368 5.394 5.451 + 5.503 5.538 5.690 5.761 5.765 5.800 5.819 5.903 + 6.004 6.083 6.161 6.710 11.997 12.886 13.453 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317609 0.000000 + 2 C -0.111520 0.000000 + 3 N -0.425598 0.000000 + 4 H 0.097503 0.000000 + 5 H 0.097554 0.000000 + 6 H 0.101769 0.000000 + 7 H 0.105917 0.000000 + 8 H 0.104074 0.000000 + 9 H 0.170531 0.000000 + 10 H 0.177379 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8266 Y -0.7328 Z 0.5290 + Tot 1.2248 + Quadrupole Moments (Debye-Ang) + XX -23.6452 XY 1.9586 YY -20.0670 + XZ -1.4022 YZ 0.4774 ZZ -19.5982 + Octopole Moments (Debye-Ang^2) + XXX 1.9838 XXY -2.2761 XYY -2.4114 + YYY -0.8865 XXZ 3.6123 XYZ -0.2585 + YYZ -0.1162 XZZ -2.7225 YZZ -1.1063 + ZZZ 2.3907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.1333 XXXY 8.6879 XXYY -38.7403 + XYYY 3.2550 YYYY -62.9615 XXXZ -5.2001 + XXYZ -0.3346 XYYZ 0.9183 YYYZ -0.1993 + XXZZ -34.9884 XYZZ 1.2039 YYZZ -14.8461 + XZZZ -1.0606 YZZZ -0.5236 ZZZZ -38.3106 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002912 -0.0001526 0.0026750 -0.0000202 0.0000421 -0.0000336 + 2 0.0000152 -0.0013245 -0.0032797 0.0000387 0.0000593 -0.0000998 + 3 -0.0000551 -0.0018340 0.0002598 0.0001569 -0.0000158 -0.0000190 + 7 8 9 10 + 1 -0.0010187 0.0001694 -0.0000939 -0.0018586 + 2 0.0016688 -0.0000941 0.0002192 0.0027969 + 3 0.0014926 -0.0000159 -0.0001774 0.0002079 + Max gradient component = 3.280E-03 + RMS gradient = 1.165E-03 + Gradient time: CPU 6.16 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2431019087 -0.2628465717 -0.0386540161 + 2 C -0.0369070403 0.5631824536 -0.0007815857 + 3 N -1.2706381036 -0.2120092248 -0.0762818245 + 4 H 2.1301206568 0.3694653004 -0.0018048501 + 5 H 1.2894575822 -0.8490497026 -0.9573131144 + 6 H 1.2805361647 -0.9537751092 0.8041354250 + 7 H -0.0337598880 1.3004437576 -0.8069753223 + 8 H -0.0665579721 1.1424770798 0.9221182545 + 9 H -1.1664627530 -1.0170694686 -0.6789603084 + 10 H -1.5648937022 -0.5324209817 0.8348750825 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151414596 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014398 0.045701 0.069373 0.076557 0.082767 0.083483 + 0.102341 0.137974 0.159851 0.160000 0.160406 0.162529 + 0.164046 0.227463 0.321155 0.345429 0.347253 0.347435 + 0.348182 0.348455 0.388181 0.455411 0.458126 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000979 + Step Taken. Stepsize is 0.017000 + + Maximum Tolerance Cnvgd? + Gradient 0.000543 0.000300 NO + Displacement 0.011896 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2427765180 -0.2632120718 -0.0387520272 + 2 C -0.0362424573 0.5636938947 -0.0007400608 + 3 N -1.2718696903 -0.2107783447 -0.0782298868 + 4 H 2.1302104901 0.3685535645 -0.0029968945 + 5 H 1.2882974068 -0.8497782218 -0.9571857824 + 6 H 1.2802969562 -0.9534775189 0.8045159151 + 7 H -0.0346876200 1.3020562165 -0.8057677608 + 8 H -0.0672752655 1.1418717994 0.9227650600 + 9 H -1.1635053141 -1.0186204630 -0.6770241841 + 10 H -1.5640041709 -0.5319113221 0.8337733620 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0094455011 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523518 + N ( 3) 2.515503 1.460338 + H ( 4) 1.089929 2.175225 3.451874 + H ( 5) 1.090712 2.160347 2.781248 1.761711 + H ( 6) 1.090401 2.164145 2.800785 1.766974 1.764769 + H ( 7) 2.161086 1.092360 2.085330 2.490512 2.530535 3.067512 + H ( 8) 2.148258 1.090007 2.069469 2.506791 3.055890 2.494077 + H ( 9) 2.601581 2.057134 1.011388 3.636912 2.473527 2.858562 + H ( 10) 2.951528 2.056896 1.010059 3.893359 3.382927 2.875521 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736245 + H ( 9) 2.583862 2.903235 + H ( 10) 2.896609 2.247146 1.637008 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.21E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865694988 3.49E-02 + 2 -134.9354560142 1.34E-02 + 3 -135.0995512260 3.98E-03 + 4 -135.1214598252 2.88E-03 + 5 -135.1511171347 2.82E-04 + 6 -135.1514054712 5.92E-05 + 7 -135.1514205412 8.92E-06 + 8 -135.1514209073 2.95E-06 + 9 -135.1514209411 8.78E-07 + 10 -135.1514209448 1.66E-07 + 11 -135.1514209450 4.03E-08 + 12 -135.1514209450 7.47E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 25.56 s + SCF energy in the final basis set = -135.1514209450 + Total energy in the final basis set = -135.1514209450 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.823 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.565 1.606 1.632 1.690 1.746 1.856 1.866 + 2.240 2.291 2.305 2.353 2.423 2.438 2.500 2.539 + 2.581 2.646 2.657 2.682 2.790 2.803 2.829 2.849 + 2.878 2.917 2.939 2.991 2.998 3.055 3.078 3.093 + 3.098 3.114 3.156 3.171 3.214 3.239 3.269 3.283 + 3.315 3.357 3.378 3.397 3.429 3.444 3.460 3.510 + 3.512 3.516 3.531 3.602 3.639 3.689 3.703 3.745 + 3.755 3.780 3.814 3.823 3.861 3.884 3.929 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.157 4.193 4.199 4.238 4.258 4.303 4.314 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.774 4.810 + 4.828 4.853 4.902 4.927 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.393 5.451 + 5.502 5.539 5.687 5.761 5.763 5.799 5.819 5.901 + 6.003 6.079 6.159 6.712 11.994 12.871 13.452 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.823 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.974 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.179 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.565 1.606 1.632 1.690 1.746 1.856 1.866 + 2.240 2.291 2.305 2.353 2.423 2.438 2.500 2.539 + 2.581 2.646 2.657 2.682 2.790 2.803 2.829 2.849 + 2.878 2.917 2.939 2.991 2.998 3.055 3.078 3.093 + 3.098 3.114 3.156 3.171 3.214 3.239 3.269 3.283 + 3.315 3.357 3.378 3.397 3.429 3.444 3.460 3.510 + 3.512 3.516 3.531 3.602 3.639 3.689 3.703 3.745 + 3.755 3.780 3.814 3.823 3.861 3.884 3.929 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.157 4.193 4.199 4.238 4.258 4.303 4.314 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.774 4.810 + 4.828 4.853 4.902 4.927 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.393 5.451 + 5.502 5.539 5.687 5.761 5.763 5.799 5.819 5.901 + 6.003 6.079 6.159 6.712 11.994 12.871 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317755 0.000000 + 2 C -0.111773 0.000000 + 3 N -0.424908 0.000000 + 4 H 0.097672 0.000000 + 5 H 0.097601 0.000000 + 6 H 0.101947 0.000000 + 7 H 0.106125 0.000000 + 8 H 0.104060 0.000000 + 9 H 0.170110 0.000000 + 10 H 0.176920 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8406 Y -0.7348 Z 0.5352 + Tot 1.2382 + Quadrupole Moments (Debye-Ang) + XX -23.6665 XY 1.9501 YY -20.0586 + XZ -1.4137 YZ 0.4734 ZZ -19.6098 + Octopole Moments (Debye-Ang^2) + XXX 2.0865 XXY -2.2679 XYY -2.4041 + YYY -0.9083 XXZ 3.6380 XYZ -0.2556 + YYZ -0.1083 XZZ -2.6897 YZZ -1.1066 + ZZZ 2.4252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2473 XXXY 8.6822 XXYY -38.7596 + XYYY 3.2759 YYYY -62.9603 XXXZ -5.2695 + XXYZ -0.3442 XYYZ 0.9017 YYYZ -0.2162 + XXZZ -35.0291 XYZZ 1.1955 YYZZ -14.8524 + XZZZ -1.1009 YZZZ -0.5380 ZZZZ -38.3196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002537 0.0007135 0.0020602 -0.0000256 0.0000403 -0.0000281 + 2 -0.0000809 -0.0012882 -0.0029055 0.0000442 0.0000880 -0.0000722 + 3 0.0000348 -0.0017811 -0.0001042 0.0001220 -0.0000149 -0.0000186 + 7 8 9 10 + 1 -0.0012899 0.0000475 0.0000079 -0.0017795 + 2 0.0016714 -0.0001035 0.0000028 0.0026439 + 3 0.0015652 -0.0000555 -0.0000833 0.0003356 + Max gradient component = 2.906E-03 + RMS gradient = 1.085E-03 + Gradient time: CPU 6.08 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2427765180 -0.2632120718 -0.0387520272 + 2 C -0.0362424573 0.5636938947 -0.0007400608 + 3 N -1.2718696903 -0.2107783447 -0.0782298868 + 4 H 2.1302104901 0.3685535645 -0.0029968945 + 5 H 1.2882974068 -0.8497782218 -0.9571857824 + 6 H 1.2802969562 -0.9534775189 0.8045159151 + 7 H -0.0346876200 1.3020562165 -0.8057677608 + 8 H -0.0672752655 1.1418717994 0.9227650600 + 9 H -1.1635053141 -1.0186204630 -0.6770241841 + 10 H -1.5640041709 -0.5319113221 0.8337733620 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151420945 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014481 0.039039 0.057931 0.074656 0.082640 0.083538 + 0.104720 0.138868 0.159638 0.160008 0.160300 0.160751 + 0.164194 0.229142 0.323452 0.346383 0.347320 0.347777 + 0.348156 0.350392 0.373621 0.455830 0.459510 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000276 + Step Taken. Stepsize is 0.008656 + + Maximum Tolerance Cnvgd? + Gradient 0.000250 0.000300 YES + Displacement 0.004792 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007054 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2424037035 -0.2633689817 -0.0388721099 + 2 C -0.0358559983 0.5637444390 -0.0011224628 + 3 N -1.2723436637 -0.2103987359 -0.0788928999 + 4 H 2.1301856863 0.3679647978 -0.0038780540 + 5 H 1.2878476195 -0.8510190101 -0.9566039575 + 6 H 1.2797526851 -0.9525358588 0.8052646787 + 7 H -0.0350998123 1.3036600602 -0.8047386269 + 8 H -0.0676914875 1.1416131224 0.9227302151 + 9 H -1.1628494876 -1.0186910135 -0.6770631195 + 10 H -1.5623523920 -0.5325712866 0.8335340772 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0084533830 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522987 + N ( 3) 2.515624 1.460906 + H ( 4) 1.089938 2.174873 3.452150 + H ( 5) 1.090701 2.160253 2.781250 1.761574 + H ( 6) 1.090373 2.163375 2.801017 1.766825 1.764809 + H ( 7) 2.161978 1.092371 2.085665 2.491057 2.532962 3.067795 + H ( 8) 2.148256 1.090160 2.069389 2.507548 3.056136 2.492963 + H ( 9) 2.600585 2.056967 1.011500 3.635942 2.472281 2.857967 + H ( 10) 2.949613 2.056393 1.010160 3.891923 3.380776 2.873105 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.735359 + H ( 9) 2.584847 2.902692 + H ( 10) 2.896236 2.246077 1.636404 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0864302798 3.49E-02 + 2 -134.9353988776 1.34E-02 + 3 -135.0995356121 3.98E-03 + 4 -135.1214588114 2.88E-03 + 5 -135.1511181401 2.83E-04 + 6 -135.1514071950 5.93E-05 + 7 -135.1514222813 8.93E-06 + 8 -135.1514226482 2.97E-06 + 9 -135.1514226824 8.77E-07 + 10 -135.1514226861 1.65E-07 + 11 -135.1514226863 4.03E-08 + 12 -135.1514226863 7.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.56 s + SCF energy in the final basis set = -135.1514226863 + Total energy in the final basis set = -135.1514226863 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.078 3.093 + 3.098 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.460 3.511 + 3.512 3.515 3.531 3.602 3.639 3.689 3.702 3.746 + 3.755 3.780 3.814 3.823 3.862 3.883 3.930 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.092 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.761 5.763 5.799 5.819 5.901 + 6.003 6.077 6.159 6.712 11.992 12.865 13.453 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.109 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.356 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.010 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.219 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.078 3.093 + 3.098 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.460 3.511 + 3.512 3.515 3.531 3.602 3.639 3.689 3.702 3.746 + 3.755 3.780 3.814 3.823 3.862 3.883 3.930 3.937 + 3.952 3.976 4.004 4.024 4.034 4.084 4.092 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.480 4.694 4.722 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.109 5.148 + 5.195 5.258 5.271 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.761 5.763 5.799 5.819 5.901 + 6.003 6.077 6.159 6.712 11.992 12.865 13.453 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317678 0.000000 + 2 C -0.111914 0.000000 + 3 N -0.424641 0.000000 + 4 H 0.097713 0.000000 + 5 H 0.097602 0.000000 + 6 H 0.101988 0.000000 + 7 H 0.106226 0.000000 + 8 H 0.103993 0.000000 + 9 H 0.169951 0.000000 + 10 H 0.176762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8475 Y -0.7358 Z 0.5362 + Tot 1.2438 + Quadrupole Moments (Debye-Ang) + XX -23.6785 XY 1.9471 YY -20.0542 + XZ -1.4142 YZ 0.4706 ZZ -19.6133 + Octopole Moments (Debye-Ang^2) + XXX 2.1445 XXY -2.2660 XYY -2.4010 + YYY -0.9069 XXZ 3.6379 XYZ -0.2535 + YYZ -0.1057 XZZ -2.6793 YZZ -1.1110 + ZZZ 2.4433 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2780 XXXY 8.6735 XXYY -38.7616 + XYYY 3.2781 YYYY -62.9611 XXXZ -5.2793 + XXYZ -0.3449 XYYZ 0.8914 YYYZ -0.2222 + XXZZ -35.0359 XYZZ 1.1939 YYZZ -14.8550 + XZZZ -1.1117 YZZZ -0.5406 ZZZZ -38.3228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000649 0.0012542 0.0017657 -0.0000163 0.0000640 -0.0000393 + 2 -0.0000476 -0.0015390 -0.0028503 0.0000394 0.0000870 -0.0000349 + 3 0.0000574 -0.0019469 -0.0001709 0.0001118 -0.0000040 -0.0000108 + 7 8 9 10 + 1 -0.0013809 -0.0000397 0.0000524 -0.0017250 + 2 0.0017959 -0.0000174 -0.0000499 0.0026167 + 3 0.0016839 -0.0000443 -0.0000467 0.0003704 + Max gradient component = 2.850E-03 + RMS gradient = 1.110E-03 + Gradient time: CPU 6.07 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2424037035 -0.2633689817 -0.0388721099 + 2 C -0.0358559983 0.5637444390 -0.0011224628 + 3 N -1.2723436637 -0.2103987359 -0.0788928999 + 4 H 2.1301856863 0.3679647978 -0.0038780540 + 5 H 1.2878476195 -0.8510190101 -0.9566039575 + 6 H 1.2797526851 -0.9525358588 0.8052646787 + 7 H -0.0350998123 1.3036600602 -0.8047386269 + 8 H -0.0676914875 1.1416131224 0.9227302151 + 9 H -1.1628494876 -1.0186910135 -0.6770631195 + 10 H -1.5623523920 -0.5325712866 0.8335340772 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151422686 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013993 0.024898 0.064483 0.075496 0.082470 0.083563 + 0.112679 0.138731 0.158778 0.159994 0.160102 0.161444 + 0.164358 0.229269 0.318623 0.346277 0.347336 0.347445 + 0.348111 0.348843 0.378874 0.455715 0.458208 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005529 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002852 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005045 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0099495925 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522759 + N ( 3) 2.515549 1.460993 + H ( 4) 1.089945 2.174810 3.452181 + H ( 5) 1.090704 2.160307 2.780978 1.761554 + H ( 6) 1.090374 2.163003 2.801225 1.766692 1.764781 + H ( 7) 2.162245 1.092412 2.086108 2.490872 2.534451 3.067791 + H ( 8) 2.148071 1.090267 2.069350 2.507929 3.056192 2.491959 + H ( 9) 2.600520 2.056898 1.011507 3.635744 2.471733 2.858764 + H ( 10) 2.948715 2.056158 1.010152 3.891427 3.379394 2.872151 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734885 + H ( 9) 2.585431 2.902627 + H ( 10) 2.896370 2.245789 1.636264 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865459640 3.49E-02 + 2 -134.9353856692 1.34E-02 + 3 -135.0995262602 3.98E-03 + 4 -135.1214577401 2.88E-03 + 5 -135.1511188397 2.83E-04 + 6 -135.1514077664 5.93E-05 + 7 -135.1514228633 8.94E-06 + 8 -135.1514232304 2.97E-06 + 9 -135.1514232647 8.77E-07 + 10 -135.1514232684 1.65E-07 + 11 -135.1514232685 4.02E-08 + 12 -135.1514232686 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.32 s + SCF energy in the final basis set = -135.1514232686 + Total energy in the final basis set = -135.1514232686 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317601 0.000000 + 2 C -0.111946 0.000000 + 3 N -0.424553 0.000000 + 4 H 0.097712 0.000000 + 5 H 0.097569 0.000000 + 6 H 0.101978 0.000000 + 7 H 0.106235 0.000000 + 8 H 0.103953 0.000000 + 9 H 0.169922 0.000000 + 10 H 0.176732 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8491 Y -0.7362 Z 0.5359 + Tot 1.2451 + Quadrupole Moments (Debye-Ang) + XX -23.6819 XY 1.9473 YY -20.0530 + XZ -1.4125 YZ 0.4697 ZZ -19.6139 + Octopole Moments (Debye-Ang^2) + XXX 2.1637 XXY -2.2674 XYY -2.3997 + YYY -0.9030 XXZ 3.6342 XYZ -0.2531 + YYZ -0.1061 XZZ -2.6775 YZZ -1.1144 + ZZZ 2.4504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2780 XXXY 8.6702 XXYY -38.7595 + XYYY 3.2765 YYYY -62.9621 XXXZ -5.2806 + XXYZ -0.3456 XYYZ 0.8853 YYYZ -0.2246 + XXZZ -35.0350 XYZZ 1.1950 YYZZ -14.8553 + XZZZ -1.1132 YZZZ -0.5411 ZZZZ -38.3248 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000364 0.0013720 0.0016995 -0.0000041 0.0000751 -0.0000406 + 2 0.0000066 -0.0017049 -0.0028787 0.0000320 0.0000727 -0.0000160 + 3 0.0000462 -0.0020625 -0.0001511 0.0001121 0.0000053 0.0000011 + 7 8 9 10 + 1 -0.0013676 -0.0000530 0.0000576 -0.0017024 + 2 0.0018806 0.0000353 -0.0000485 0.0026209 + 3 0.0017438 -0.0000252 -0.0000329 0.0003631 + Max gradient component = 2.879E-03 + RMS gradient = 1.135E-03 + Gradient time: CPU 6.00 s wall 6.91 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151423269 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009117 0.016974 0.071658 0.078458 0.083049 0.083467 + 0.103964 0.138476 0.159871 0.159983 0.160508 0.163923 + 0.164345 0.228385 0.324537 0.345484 0.347284 0.347439 + 0.348303 0.348549 0.396817 0.455769 0.460096 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.008575 + + Maximum Tolerance Cnvgd? + Gradient 0.000067 0.000300 YES + Displacement 0.004985 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522759 + N ( 3) 2.515549 1.460993 + H ( 4) 1.089945 2.174810 3.452181 + H ( 5) 1.090704 2.160307 2.780978 1.761554 + H ( 6) 1.090374 2.163003 2.801225 1.766692 1.764781 + H ( 7) 2.162245 1.092412 2.086108 2.490872 2.534451 3.067791 + H ( 8) 2.148071 1.090267 2.069350 2.507929 3.056192 2.491959 + H ( 9) 2.600520 2.056898 1.011507 3.635744 2.471733 2.858764 + H ( 10) 2.948715 2.056158 1.010152 3.891427 3.379394 2.872151 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734885 + H ( 9) 2.585431 2.902627 + H ( 10) 2.896370 2.245789 1.636264 + + Final energy is -135.151423268581 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090267 +H 1 1.092412 2 105.280621 +N 1 1.460993 2 107.519913 3 115.783681 0 +H 4 1.010152 1 111.314383 2 36.502567 0 +H 4 1.011507 1 111.290738 2 157.123639 0 +C 1 1.522759 2 109.469820 3 -118.750143 0 +H 7 1.089945 1 111.619512 2 60.449793 0 +H 7 1.090374 1 110.645947 2 -60.166431 0 +H 7 1.090704 1 110.411532 2 -179.703651 0 +$end + +PES scan, value: -150.0000 energy: -135.1514232686 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522759 + N ( 3) 2.515549 1.460993 + H ( 4) 1.089945 2.174810 3.452181 + H ( 5) 1.090704 2.160307 2.780978 1.761554 + H ( 6) 1.090374 2.163003 2.801225 1.766692 1.764781 + H ( 7) 2.162245 1.092412 2.086108 2.490872 2.534451 3.067791 + H ( 8) 2.148071 1.090267 2.069350 2.507929 3.056192 2.491959 + H ( 9) 2.600520 2.056898 1.011507 3.635744 2.471733 2.858764 + H ( 10) 2.948715 2.056158 1.010152 3.891427 3.379394 2.872151 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734885 + H ( 9) 2.585431 2.902627 + H ( 10) 2.896370 2.245789 1.636264 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865459612 3.49E-02 + 2 -134.9353856664 1.34E-02 + 3 -135.0995262573 3.98E-03 + 4 -135.1214577373 2.88E-03 + 5 -135.1511188369 2.83E-04 + 6 -135.1514077635 5.93E-05 + 7 -135.1514228605 8.94E-06 + 8 -135.1514232276 2.97E-06 + 9 -135.1514232619 8.77E-07 + 10 -135.1514232656 1.65E-07 + 11 -135.1514232657 4.02E-08 + 12 -135.1514232658 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 24.26 s + SCF energy in the final basis set = -135.1514232658 + Total energy in the final basis set = -135.1514232658 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.824 -0.694 -0.569 -0.507 + -0.490 -0.461 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.162 0.172 0.221 + 0.258 0.292 0.305 0.357 0.363 0.369 0.433 0.457 + 0.471 0.481 0.503 0.509 0.528 0.535 0.555 0.588 + 0.595 0.619 0.638 0.657 0.745 0.802 0.818 0.854 + 0.880 0.971 0.975 1.011 1.027 1.050 1.097 1.114 + 1.127 1.154 1.178 1.186 1.209 1.220 1.260 1.281 + 1.323 1.328 1.355 1.376 1.397 1.443 1.463 1.510 + 1.544 1.564 1.606 1.632 1.690 1.745 1.856 1.866 + 2.240 2.291 2.304 2.353 2.423 2.438 2.500 2.538 + 2.581 2.646 2.657 2.681 2.790 2.803 2.829 2.848 + 2.878 2.917 2.939 2.991 2.998 3.054 3.077 3.093 + 3.099 3.114 3.156 3.172 3.214 3.239 3.269 3.283 + 3.315 3.358 3.378 3.397 3.429 3.444 3.459 3.511 + 3.511 3.515 3.531 3.602 3.639 3.688 3.702 3.746 + 3.755 3.780 3.813 3.823 3.862 3.883 3.930 3.938 + 3.952 3.976 4.004 4.024 4.034 4.084 4.093 4.134 + 4.156 4.193 4.199 4.238 4.258 4.303 4.313 4.356 + 4.385 4.438 4.479 4.694 4.721 4.728 4.775 4.809 + 4.829 4.852 4.903 4.928 4.998 5.034 5.108 5.149 + 5.195 5.258 5.270 5.310 5.319 5.368 5.392 5.451 + 5.502 5.540 5.686 5.760 5.764 5.800 5.820 5.901 + 6.003 6.077 6.159 6.712 11.991 12.864 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317601 0.000000 + 2 C -0.111946 0.000000 + 3 N -0.424553 0.000000 + 4 H 0.097712 0.000000 + 5 H 0.097569 0.000000 + 6 H 0.101978 0.000000 + 7 H 0.106235 0.000000 + 8 H 0.103953 0.000000 + 9 H 0.169922 0.000000 + 10 H 0.176732 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8491 Y -0.7362 Z 0.5359 + Tot 1.2451 + Quadrupole Moments (Debye-Ang) + XX -23.6819 XY 1.9473 YY -20.0530 + XZ -1.4125 YZ 0.4697 ZZ -19.6139 + Octopole Moments (Debye-Ang^2) + XXX 2.1637 XXY -2.2674 XYY -2.3997 + YYY -0.9030 XXZ 3.6342 XYZ -0.2531 + YYZ -0.1061 XZZ -2.6775 YZZ -1.1144 + ZZZ 2.4504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.2780 XXXY 8.6702 XXYY -38.7595 + XYYY 3.2765 YYYY -62.9621 XXXZ -5.2806 + XXYZ -0.3456 XYYZ 0.8853 YYYZ -0.2246 + XXZZ -35.0350 XYZZ 1.1950 YYZZ -14.8553 + XZZZ -1.1132 YZZZ -0.5411 ZZZZ -38.3248 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000364 0.0013720 0.0016995 -0.0000041 0.0000751 -0.0000406 + 2 0.0000066 -0.0017049 -0.0028787 0.0000320 0.0000727 -0.0000160 + 3 0.0000462 -0.0020625 -0.0001511 0.0001121 0.0000053 0.0000011 + 7 8 9 10 + 1 -0.0013676 -0.0000530 0.0000576 -0.0017024 + 2 0.0018806 0.0000353 -0.0000485 0.0026209 + 3 0.0017438 -0.0000252 -0.0000329 0.0003631 + Max gradient component = 2.879E-03 + RMS gradient = 1.135E-03 + Gradient time: CPU 6.17 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2422078783 -0.2633719638 -0.0389232764 + 2 C -0.0358154491 0.5636923852 -0.0012970476 + 3 N -1.2724614298 -0.2103554740 -0.0791228385 + 4 H 2.1301506520 0.3677961335 -0.0047890363 + 5 H 1.2874466869 -0.8521146377 -0.9559674942 + 6 H 1.2797977632 -0.9515726059 0.8059925581 + 7 H -0.0350318431 1.3045994516 -0.8040548282 + 8 H -0.0677787359 1.1413323208 0.9228199652 + 9 H -1.1629299141 -1.0183981218 -0.6776340994 + 10 H -1.5615887552 -0.5332099550 0.8333338380 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151423266 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -150.000 -140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055815 0.069553 0.078945 0.082593 + 0.083558 0.105820 0.137278 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219294 0.301024 0.345354 0.347314 + 0.347694 0.347818 0.348190 0.368403 0.457212 0.459471 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01667600 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01342565 + Step Taken. Stepsize is 0.171931 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171921 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2685864620 -0.2685434914 -0.0424331928 + 2 C -0.0200135404 0.5423334879 -0.0113606626 + 3 N -1.2639312957 -0.2207729766 -0.0785924314 + 4 H 2.1482627409 0.3735905947 0.0000404479 + 5 H 1.3277131831 -0.8537520705 -0.9609526530 + 6 H 1.3088408659 -0.9589513371 0.8005673912 + 7 H -0.0825012810 1.3207212132 -0.7752938265 + 8 H -0.0735977566 1.1225719107 0.9101183865 + 9 H -1.1920725534 -1.0346310138 -0.6748990310 + 10 H -1.6172899717 -0.4741687843 0.8331633123 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8169032702 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522819 + N ( 3) 2.533226 1.460884 + H ( 4) 1.089941 2.174862 3.464465 + H ( 5) 1.090708 2.160358 2.809954 1.761584 + H ( 6) 1.090382 2.163085 2.817266 1.766675 1.764759 + H ( 7) 2.210947 1.092422 2.063341 2.544505 2.598366 3.100980 + H ( 8) 2.154998 1.090262 2.049151 2.515130 3.061117 2.501175 + H ( 9) 2.653629 2.073842 1.011489 3.687339 2.542413 2.904702 + H ( 10) 3.022786 2.073111 1.010134 3.948693 3.469291 2.966196 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.697044 + H ( 9) 2.605554 2.901171 + H ( 10) 2.857331 2.222271 1.664085 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805150875 3.48E-02 + 2 -134.9341829198 1.34E-02 + 3 -135.0976793577 3.98E-03 + 4 -135.1193628177 2.88E-03 + 5 -135.1490847222 2.79E-04 + 6 -135.1493657102 5.90E-05 + 7 -135.1493806496 9.14E-06 + 8 -135.1493810238 3.08E-06 + 9 -135.1493810609 8.52E-07 + 10 -135.1493810644 1.70E-07 + 11 -135.1493810647 4.04E-08 + 12 -135.1493810647 7.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.36 s wall 25.26 s + SCF energy in the final basis set = -135.1493810647 + Total energy in the final basis set = -135.1493810647 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.979 -0.823 -0.695 -0.568 -0.507 + -0.491 -0.461 -0.424 -0.396 -0.296 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.163 0.171 0.223 + 0.258 0.293 0.303 0.354 0.363 0.373 0.442 0.459 + 0.474 0.481 0.504 0.506 0.528 0.534 0.557 0.587 + 0.594 0.620 0.634 0.655 0.745 0.807 0.813 0.852 + 0.888 0.972 0.979 1.016 1.026 1.052 1.091 1.108 + 1.124 1.143 1.174 1.189 1.208 1.219 1.265 1.278 + 1.321 1.329 1.368 1.380 1.404 1.437 1.459 1.510 + 1.551 1.568 1.604 1.634 1.697 1.735 1.836 1.864 + 2.240 2.286 2.309 2.348 2.414 2.433 2.514 2.540 + 2.569 2.647 2.667 2.681 2.783 2.810 2.824 2.846 + 2.873 2.916 2.936 2.989 2.997 3.063 3.069 3.090 + 3.096 3.114 3.162 3.167 3.214 3.248 3.257 3.285 + 3.315 3.363 3.373 3.392 3.432 3.436 3.462 3.505 + 3.513 3.525 3.536 3.588 3.657 3.684 3.697 3.741 + 3.752 3.770 3.798 3.817 3.867 3.893 3.936 3.948 + 3.971 3.979 4.007 4.017 4.045 4.068 4.094 4.134 + 4.165 4.178 4.203 4.218 4.274 4.304 4.332 4.344 + 4.389 4.431 4.470 4.698 4.707 4.725 4.764 4.778 + 4.832 4.846 4.906 4.938 5.017 5.032 5.104 5.151 + 5.175 5.237 5.267 5.305 5.319 5.364 5.388 5.438 + 5.503 5.536 5.700 5.768 5.772 5.796 5.824 5.911 + 5.993 6.103 6.182 6.686 11.942 12.866 13.444 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.979 -0.823 -0.695 -0.568 -0.507 + -0.491 -0.461 -0.424 -0.396 -0.296 + -- Virtual -- + 0.067 0.105 0.109 0.124 0.151 0.163 0.171 0.223 + 0.258 0.293 0.303 0.354 0.363 0.373 0.442 0.459 + 0.474 0.481 0.504 0.506 0.528 0.534 0.557 0.587 + 0.594 0.620 0.634 0.655 0.745 0.807 0.813 0.852 + 0.888 0.972 0.979 1.016 1.026 1.052 1.091 1.108 + 1.124 1.143 1.174 1.189 1.208 1.219 1.265 1.278 + 1.321 1.329 1.368 1.380 1.404 1.437 1.459 1.510 + 1.551 1.568 1.604 1.634 1.697 1.735 1.836 1.864 + 2.240 2.286 2.309 2.348 2.414 2.433 2.514 2.540 + 2.569 2.647 2.667 2.681 2.783 2.810 2.824 2.846 + 2.873 2.916 2.936 2.989 2.997 3.063 3.069 3.090 + 3.096 3.114 3.162 3.167 3.214 3.248 3.257 3.285 + 3.315 3.363 3.373 3.392 3.432 3.436 3.462 3.505 + 3.513 3.525 3.536 3.588 3.657 3.684 3.697 3.741 + 3.752 3.770 3.798 3.817 3.867 3.893 3.936 3.948 + 3.971 3.979 4.007 4.017 4.045 4.068 4.094 4.134 + 4.165 4.178 4.203 4.218 4.274 4.304 4.332 4.344 + 4.389 4.431 4.470 4.698 4.707 4.725 4.764 4.778 + 4.832 4.846 4.906 4.938 5.017 5.032 5.104 5.151 + 5.175 5.237 5.267 5.305 5.319 5.364 5.388 5.438 + 5.503 5.536 5.700 5.768 5.772 5.796 5.824 5.911 + 5.993 6.103 6.182 6.686 11.942 12.866 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.314849 0.000000 + 2 C -0.111356 0.000000 + 3 N -0.439088 0.000000 + 4 H 0.098546 0.000000 + 5 H 0.098339 0.000000 + 6 H 0.103247 0.000000 + 7 H 0.107999 0.000000 + 8 H 0.100410 0.000000 + 9 H 0.175053 0.000000 + 10 H 0.181697 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7177 Y -0.6887 Z 0.5533 + Tot 1.1383 + Quadrupole Moments (Debye-Ang) + XX -23.1415 XY 1.8051 YY -20.0696 + XZ -1.4412 YZ 0.5876 ZZ -19.7192 + Octopole Moments (Debye-Ang^2) + XXX 0.4012 XXY -2.1351 XYY -2.6530 + YYY -0.2713 XXZ 3.9482 XYZ -0.3827 + YYZ -0.1931 XZZ -3.0035 YZZ -1.0389 + ZZZ 2.6545 + Hexadecapole Moments (Debye-Ang^3) + XXXX -191.7528 XXXY 9.0176 XXYY -39.1324 + XYYY 3.1985 YYYY -62.1432 XXXZ -5.6583 + XXYZ -0.1600 XYYZ 1.2453 YYYZ -0.1909 + XXZZ -35.2317 XYZZ 1.0934 YYZZ -14.8864 + XZZZ -1.0546 YZZZ -0.4452 ZZZZ -38.2587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020652 0.0104955 0.0013928 0.0002714 -0.0000821 0.0006723 + 2 -0.0014227 -0.0076479 -0.0014954 -0.0001158 0.0002350 -0.0005177 + 3 0.0032178 -0.0076297 0.0014639 0.0002289 -0.0000596 0.0000884 + 7 8 9 10 + 1 -0.0086798 -0.0028717 0.0001658 -0.0034293 + 2 0.0046903 0.0016838 -0.0000592 0.0046495 + 3 0.0061719 -0.0028729 -0.0032487 0.0026400 + Max gradient component = 1.050E-02 + RMS gradient = 3.901E-03 + Gradient time: CPU 6.01 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2685864620 -0.2685434914 -0.0424331928 + 2 C -0.0200135404 0.5423334879 -0.0113606626 + 3 N -1.2639312957 -0.2207729766 -0.0785924314 + 4 H 2.1482627409 0.3735905947 0.0000404479 + 5 H 1.3277131831 -0.8537520705 -0.9609526530 + 6 H 1.3088408659 -0.9589513371 0.8005673912 + 7 H -0.0825012810 1.3207212132 -0.7752938265 + 8 H -0.0735977566 1.1225719107 0.9101183865 + 9 H -1.1920725534 -1.0346310138 -0.6748990310 + 10 H -1.6172899717 -0.4741687843 0.8331633123 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149381065 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.150 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966449 0.044997 0.059020 0.069805 0.080316 0.082623 + 0.083561 0.125738 0.147393 0.160000 0.164595 0.230589 + 0.308385 0.345444 0.347315 0.347704 0.348185 0.349312 + 0.368421 0.457865 0.464216 1.039976 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002512 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078820 + Step Taken. Stepsize is 0.072741 + + Maximum Tolerance Cnvgd? + Gradient 0.005092 0.000300 NO + Displacement 0.032451 0.001200 NO + Energy change 0.002042 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2598909331 -0.2648712601 -0.0462052018 + 2 C -0.0233390236 0.5469896606 -0.0087956580 + 3 N -1.2592334596 -0.2288494752 -0.0793665926 + 4 H 2.1404428494 0.3756876801 -0.0016584588 + 5 H 1.3177300605 -0.8475680757 -0.9664454604 + 6 H 1.2957899553 -0.9569813986 0.7950748373 + 7 H -0.0579895891 1.3234453126 -0.7771256421 + 8 H -0.0677622000 1.1223831322 0.9178268411 + 9 H -1.1768949467 -1.0502063333 -0.6614157815 + 10 H -1.6246377261 -0.4716317097 0.8284688572 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9402536644 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518946 + N ( 3) 2.519600 1.460939 + H ( 4) 1.089804 2.170564 3.453882 + H ( 5) 1.090744 2.158785 2.794720 1.761824 + H ( 6) 1.089980 2.155977 2.796957 1.767549 1.765051 + H ( 7) 2.189476 1.092893 2.083140 2.516485 2.577158 3.082998 + H ( 8) 2.148603 1.091641 2.059084 2.505829 3.057904 2.489598 + H ( 9) 2.633090 2.075485 1.010044 3.670584 2.521361 2.871276 + H ( 10) 3.021309 2.074309 1.008280 3.947517 3.467070 2.960672 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.706864 + H ( 9) 2.626701 2.905913 + H ( 10) 2.873086 2.229962 1.659813 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 8.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0866588839 3.49E-02 + 2 -134.9352489728 1.34E-02 + 3 -135.0982644725 3.98E-03 + 4 -135.1198738500 2.88E-03 + 5 -135.1496359781 2.75E-04 + 6 -135.1499089626 5.94E-05 + 7 -135.1499240641 9.13E-06 + 8 -135.1499244390 2.98E-06 + 9 -135.1499244737 8.54E-07 + 10 -135.1499244772 1.73E-07 + 11 -135.1499244774 3.99E-08 + 12 -135.1499244774 7.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.70 s + SCF energy in the final basis set = -135.1499244774 + Total energy in the final basis set = -135.1499244774 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.979 -0.824 -0.694 -0.569 -0.509 + -0.492 -0.459 -0.424 -0.397 -0.295 + -- Virtual -- + 0.067 0.105 0.109 0.125 0.151 0.163 0.171 0.224 + 0.258 0.292 0.305 0.355 0.364 0.372 0.443 0.459 + 0.473 0.480 0.504 0.507 0.528 0.535 0.557 0.587 + 0.594 0.619 0.634 0.656 0.743 0.807 0.817 0.855 + 0.886 0.973 0.981 1.014 1.027 1.053 1.091 1.112 + 1.128 1.143 1.173 1.188 1.210 1.220 1.263 1.274 + 1.322 1.328 1.364 1.378 1.405 1.438 1.463 1.513 + 1.547 1.567 1.604 1.634 1.696 1.738 1.845 1.862 + 2.238 2.291 2.313 2.354 2.420 2.435 2.519 2.539 + 2.566 2.648 2.661 2.685 2.784 2.810 2.825 2.848 + 2.873 2.917 2.937 2.991 2.999 3.067 3.073 3.092 + 3.095 3.114 3.156 3.163 3.214 3.247 3.258 3.281 + 3.317 3.363 3.378 3.391 3.432 3.438 3.462 3.510 + 3.514 3.522 3.538 3.590 3.654 3.690 3.704 3.747 + 3.756 3.778 3.802 3.820 3.864 3.894 3.935 3.947 + 3.968 3.979 4.007 4.017 4.044 4.071 4.093 4.133 + 4.174 4.180 4.207 4.221 4.269 4.304 4.330 4.347 + 4.396 4.436 4.471 4.695 4.708 4.728 4.766 4.784 + 4.832 4.848 4.908 4.924 5.010 5.025 5.108 5.152 + 5.180 5.249 5.271 5.310 5.320 5.372 5.396 5.448 + 5.509 5.531 5.703 5.765 5.778 5.799 5.824 5.913 + 5.991 6.109 6.174 6.691 11.946 12.892 13.480 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.979 -0.824 -0.694 -0.569 -0.509 + -0.492 -0.459 -0.424 -0.397 -0.295 + -- Virtual -- + 0.067 0.105 0.109 0.125 0.151 0.163 0.171 0.224 + 0.258 0.292 0.305 0.355 0.364 0.372 0.443 0.459 + 0.473 0.480 0.504 0.507 0.528 0.535 0.557 0.587 + 0.594 0.619 0.634 0.656 0.743 0.807 0.817 0.855 + 0.886 0.973 0.981 1.014 1.027 1.053 1.091 1.112 + 1.128 1.143 1.173 1.188 1.210 1.220 1.263 1.274 + 1.322 1.328 1.364 1.378 1.405 1.438 1.463 1.513 + 1.547 1.567 1.604 1.634 1.696 1.738 1.845 1.862 + 2.238 2.291 2.313 2.354 2.420 2.435 2.519 2.539 + 2.566 2.648 2.661 2.685 2.784 2.810 2.825 2.848 + 2.873 2.917 2.937 2.991 2.999 3.067 3.073 3.092 + 3.095 3.114 3.156 3.163 3.214 3.247 3.258 3.281 + 3.317 3.363 3.378 3.391 3.432 3.438 3.462 3.510 + 3.514 3.522 3.538 3.590 3.654 3.690 3.704 3.747 + 3.756 3.778 3.802 3.820 3.864 3.894 3.935 3.947 + 3.968 3.979 4.007 4.017 4.044 4.071 4.093 4.133 + 4.174 4.180 4.207 4.221 4.269 4.304 4.330 4.347 + 4.396 4.436 4.471 4.695 4.708 4.728 4.766 4.784 + 4.832 4.848 4.908 4.924 5.010 5.025 5.108 5.152 + 5.180 5.249 5.271 5.310 5.320 5.372 5.396 5.448 + 5.509 5.531 5.703 5.765 5.778 5.799 5.824 5.913 + 5.991 6.109 6.174 6.691 11.946 12.892 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.315418 0.000000 + 2 C -0.107147 0.000000 + 3 N -0.438764 0.000000 + 4 H 0.097688 0.000000 + 5 H 0.098283 0.000000 + 6 H 0.102854 0.000000 + 7 H 0.105236 0.000000 + 8 H 0.099968 0.000000 + 9 H 0.175353 0.000000 + 10 H 0.181947 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7091 Y -0.6770 Z 0.5734 + Tot 1.1358 + Quadrupole Moments (Debye-Ang) + XX -23.1441 XY 1.8247 YY -20.0386 + XZ -1.5222 YZ 0.5971 ZZ -19.7455 + Octopole Moments (Debye-Ang^2) + XXX 0.2800 XXY -2.0559 XYY -2.6318 + YYY -0.3713 XXZ 4.0695 XYZ -0.3695 + YYZ -0.1995 XZZ -2.8942 YZZ -0.9841 + ZZZ 2.7134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -190.0220 XXXY 8.4906 XXYY -38.9062 + XYYY 2.9913 YYYY -62.3902 XXXZ -5.7557 + XXYZ -0.2147 XYYZ 1.2572 YYYZ -0.2055 + XXZZ -35.0599 XYZZ 0.9727 YYZZ -14.9443 + XZZZ -0.9635 YZZZ -0.5070 ZZZZ -38.2841 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000286 0.0084428 0.0015997 -0.0000693 0.0000412 -0.0000042 + 2 -0.0002089 -0.0061544 -0.0047791 0.0000425 0.0001527 -0.0000533 + 3 0.0019313 -0.0072456 0.0026655 0.0002126 -0.0000359 0.0000149 + 7 8 9 10 + 1 -0.0049064 -0.0015984 -0.0003504 -0.0031263 + 2 0.0044503 0.0019218 0.0004177 0.0042108 + 3 0.0051859 -0.0014943 -0.0022841 0.0010497 + Max gradient component = 8.443E-03 + RMS gradient = 3.222E-03 + Gradient time: CPU 6.16 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2598909331 -0.2648712601 -0.0462052018 + 2 C -0.0233390236 0.5469896606 -0.0087956580 + 3 N -1.2592334596 -0.2288494752 -0.0793665926 + 4 H 2.1404428494 0.3756876801 -0.0016584588 + 5 H 1.3177300605 -0.8475680757 -0.9664454604 + 6 H 1.2957899553 -0.9569813986 0.7950748373 + 7 H -0.0579895891 1.3234453126 -0.7771256421 + 8 H -0.0677622000 1.1223831322 0.9178268411 + 9 H -1.1768949467 -1.0502063333 -0.6614157815 + 10 H -1.6246377261 -0.4716317097 0.8284688572 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149924477 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955143 0.037417 0.045133 0.068641 0.076094 0.082672 + 0.083562 0.106974 0.138095 0.159949 0.160000 0.164494 + 0.228157 0.320378 0.345224 0.347315 0.347705 0.348162 + 0.349876 0.385551 0.457370 0.460121 1.056032 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00063686 + Step Taken. Stepsize is 0.122817 + + Maximum Tolerance Cnvgd? + Gradient 0.002774 0.000300 NO + Displacement 0.054043 0.001200 NO + Energy change -0.000543 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.122585 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2510073272 -0.2610626397 -0.0502782295 + 2 C -0.0319372245 0.5526991095 -0.0015975756 + 3 N -1.2555822361 -0.2326658005 -0.0850155491 + 4 H 2.1332351934 0.3774890767 -0.0056551054 + 5 H 1.3043388843 -0.8376795805 -0.9746193802 + 6 H 1.2901482913 -0.9594678651 0.7856180610 + 7 H -0.0328417722 1.3194039327 -0.7816436913 + 8 H -0.0663213694 1.1162282682 0.9330004819 + 9 H -1.1480199648 -1.0697323051 -0.6368434549 + 10 H -1.6400302761 -0.4568146635 0.8173921837 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0848992321 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520041 + N ( 3) 2.506991 1.456387 + H ( 4) 1.089984 2.172254 3.444223 + H ( 5) 1.090751 2.159990 2.776803 1.761419 + H ( 6) 1.089965 2.157375 2.786932 1.767587 1.764503 + H ( 7) 2.163571 1.093759 2.095067 2.486212 2.545251 3.065921 + H ( 8) 2.144556 1.091889 2.066449 2.502970 3.055402 2.483998 + H ( 9) 2.598718 2.069169 1.008347 3.641357 2.486364 2.824928 + H ( 10) 3.024776 2.067807 1.006172 3.951076 3.467805 2.973149 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.726964 + H ( 9) 2.640561 2.900501 + H ( 10) 2.880091 2.228091 1.653041 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17772 function pairs ( 22251 Cartesian) + Smallest overlap matrix eigenvalue = 8.02E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0947957838 3.50E-02 + 2 -134.9361510060 1.34E-02 + 3 -135.0987849779 3.97E-03 + 4 -135.1203276856 2.88E-03 + 5 -135.1500228931 2.71E-04 + 6 -135.1502862874 5.95E-05 + 7 -135.1503014095 9.08E-06 + 8 -135.1503017839 2.82E-06 + 9 -135.1503018150 8.55E-07 + 10 -135.1503018185 1.79E-07 + 11 -135.1503018187 3.93E-08 + 12 -135.1503018187 6.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.47 s + SCF energy in the final basis set = -135.1503018187 + Total energy in the final basis set = -135.1503018187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.981 -0.824 -0.694 -0.570 -0.510 + -0.494 -0.457 -0.423 -0.399 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.170 0.225 + 0.257 0.292 0.307 0.356 0.364 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.588 + 0.593 0.619 0.633 0.656 0.742 0.806 0.822 0.857 + 0.887 0.977 0.981 1.012 1.029 1.054 1.092 1.117 + 1.131 1.143 1.171 1.185 1.212 1.218 1.262 1.270 + 1.321 1.326 1.361 1.375 1.406 1.440 1.467 1.518 + 1.542 1.565 1.605 1.633 1.695 1.743 1.853 1.859 + 2.236 2.294 2.316 2.362 2.423 2.435 2.520 2.536 + 2.563 2.646 2.654 2.689 2.788 2.807 2.826 2.852 + 2.874 2.919 2.939 2.993 3.001 3.073 3.076 3.094 + 3.095 3.115 3.148 3.159 3.212 3.246 3.259 3.279 + 3.319 3.363 3.384 3.394 3.432 3.442 3.463 3.509 + 3.516 3.519 3.539 3.593 3.652 3.694 3.713 3.750 + 3.756 3.782 3.810 3.827 3.857 3.894 3.928 3.949 + 3.963 3.982 4.002 4.019 4.041 4.075 4.092 4.129 + 4.176 4.193 4.211 4.224 4.264 4.302 4.326 4.355 + 4.401 4.439 4.475 4.692 4.714 4.731 4.771 4.797 + 4.826 4.850 4.907 4.917 5.002 5.022 5.119 5.151 + 5.190 5.258 5.275 5.315 5.317 5.376 5.401 5.457 + 5.506 5.533 5.706 5.764 5.788 5.802 5.823 5.917 + 5.992 6.114 6.174 6.701 11.949 12.948 13.496 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.981 -0.824 -0.694 -0.570 -0.510 + -0.494 -0.457 -0.423 -0.399 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.170 0.225 + 0.257 0.292 0.307 0.356 0.364 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.588 + 0.593 0.619 0.633 0.656 0.742 0.806 0.822 0.857 + 0.887 0.977 0.981 1.012 1.029 1.054 1.092 1.117 + 1.131 1.143 1.171 1.185 1.212 1.218 1.262 1.270 + 1.321 1.326 1.361 1.375 1.406 1.440 1.467 1.518 + 1.542 1.565 1.605 1.633 1.695 1.743 1.853 1.859 + 2.236 2.294 2.316 2.362 2.423 2.435 2.520 2.536 + 2.563 2.646 2.654 2.689 2.788 2.807 2.826 2.852 + 2.874 2.919 2.939 2.993 3.001 3.073 3.076 3.094 + 3.095 3.115 3.148 3.159 3.212 3.246 3.259 3.279 + 3.319 3.363 3.384 3.394 3.432 3.442 3.463 3.509 + 3.516 3.519 3.539 3.593 3.652 3.694 3.713 3.750 + 3.756 3.782 3.810 3.827 3.857 3.894 3.928 3.949 + 3.963 3.982 4.002 4.019 4.041 4.075 4.092 4.129 + 4.176 4.193 4.211 4.224 4.264 4.302 4.326 4.355 + 4.401 4.439 4.475 4.692 4.714 4.731 4.771 4.797 + 4.826 4.850 4.907 4.917 5.002 5.022 5.119 5.151 + 5.190 5.258 5.275 5.315 5.317 5.376 5.401 5.457 + 5.506 5.533 5.706 5.764 5.788 5.802 5.823 5.917 + 5.992 6.114 6.174 6.701 11.949 12.948 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318457 0.000000 + 2 C -0.102504 0.000000 + 3 N -0.434541 0.000000 + 4 H 0.097382 0.000000 + 5 H 0.098414 0.000000 + 6 H 0.102638 0.000000 + 7 H 0.101350 0.000000 + 8 H 0.099675 0.000000 + 9 H 0.174921 0.000000 + 10 H 0.181123 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6991 Y -0.6738 Z 0.6192 + Tot 1.1516 + Quadrupole Moments (Debye-Ang) + XX -23.1334 XY 1.8064 YY -20.0330 + XZ -1.6618 YZ 0.6117 ZZ -19.8064 + Octopole Moments (Debye-Ang^2) + XXX 0.2103 XXY -1.9235 XYY -2.5682 + YYY -0.6609 XXZ 4.3172 XYZ -0.3617 + YYZ -0.1828 XZZ -2.6896 YZZ -0.8882 + ZZZ 2.8104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.1939 XXXY 8.0189 XXYY -38.7387 + XYYY 2.9826 YYYY -62.5910 XXXZ -6.1008 + XXYZ -0.3181 XYYZ 1.2466 YYYZ -0.2681 + XXZZ -35.0213 XYZZ 0.8479 YYZZ -15.0192 + XZZZ -0.9607 YZZZ -0.6251 ZZZZ -38.3573 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008630 0.0014613 0.0034958 0.0000251 0.0002340 -0.0002616 + 2 0.0005667 -0.0041929 -0.0060297 0.0000651 0.0000270 0.0001780 + 3 0.0001451 -0.0047679 0.0033508 0.0002051 0.0000842 -0.0000680 + 7 8 9 10 + 1 -0.0011911 -0.0003648 -0.0003919 -0.0021437 + 2 0.0029864 0.0009701 0.0014188 0.0040105 + 3 0.0028036 0.0001291 -0.0009636 -0.0009184 + Max gradient component = 6.030E-03 + RMS gradient = 2.217E-03 + Gradient time: CPU 5.98 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2510073272 -0.2610626397 -0.0502782295 + 2 C -0.0319372245 0.5526991095 -0.0015975756 + 3 N -1.2555822361 -0.2326658005 -0.0850155491 + 4 H 2.1332351934 0.3774890767 -0.0056551054 + 5 H 1.3043388843 -0.8376795805 -0.9746193802 + 6 H 1.2901482913 -0.9594678651 0.7856180610 + 7 H -0.0328417722 1.3194039327 -0.7816436913 + 8 H -0.0663213694 1.1162282682 0.9330004819 + 9 H -1.1480199648 -1.0697323051 -0.6368434549 + 10 H -1.6400302761 -0.4568146635 0.8173921837 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150301819 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943797 0.025061 0.045087 0.069323 0.077535 0.082684 + 0.083574 0.114135 0.142146 0.159920 0.160000 0.160473 + 0.165992 0.230450 0.325256 0.345371 0.347315 0.347705 + 0.348224 0.354788 0.386621 0.458036 0.469539 1.075937 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000044 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00010157 + Step Taken. Stepsize is 0.058063 + + Maximum Tolerance Cnvgd? + Gradient 0.001599 0.000300 NO + Displacement 0.037230 0.001200 NO + Energy change -0.000377 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051294 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2495812789 -0.2605215472 -0.0507835291 + 2 C -0.0341038973 0.5556556446 0.0018468731 + 3 N -1.2565835815 -0.2314492404 -0.0903192910 + 4 H 2.1322223803 0.3774421767 -0.0075167910 + 5 H 1.2986278192 -0.8335253541 -0.9776753116 + 6 H 1.2922990402 -0.9624898922 0.7823016356 + 7 H -0.0281590462 1.3179755084 -0.7824406826 + 8 H -0.0656834404 1.1137862700 0.9387036606 + 9 H -1.1359094564 -1.0786560690 -0.6248702671 + 10 H -1.6482942437 -0.4498199641 0.8111114437 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0662568734 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522092 + N ( 3) 2.506645 1.456875 + H ( 4) 1.089920 2.173664 3.444069 + H ( 5) 1.090810 2.159968 2.771101 1.761400 + H ( 6) 1.090236 2.161763 2.791539 1.767683 1.764707 + H ( 7) 2.158610 1.093743 2.094941 2.480395 2.535239 3.064727 + H ( 8) 2.144231 1.090966 2.070456 2.503662 3.053830 2.485860 + H ( 9) 2.586404 2.068266 1.008993 3.630707 2.472151 2.808883 + H ( 10) 3.029254 2.066761 1.006827 3.955606 3.468622 2.985088 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733620 + H ( 9) 2.644954 2.897749 + H ( 10) 2.879123 2.228408 1.649247 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17772 function pairs ( 22251 Cartesian) + Smallest overlap matrix eigenvalue = 7.93E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922609115 3.49E-02 + 2 -134.9359277971 1.34E-02 + 3 -135.0988494094 3.97E-03 + 4 -135.1204001706 2.88E-03 + 5 -135.1500950183 2.73E-04 + 6 -135.1503626616 5.94E-05 + 7 -135.1503777448 9.10E-06 + 8 -135.1503781219 2.80E-06 + 9 -135.1503781525 8.59E-07 + 10 -135.1503781560 1.82E-07 + 11 -135.1503781562 3.92E-08 + 12 -135.1503781562 6.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.54 s + SCF energy in the final basis set = -135.1503781562 + Total energy in the final basis set = -135.1503781562 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.982 -0.823 -0.694 -0.569 -0.510 + -0.494 -0.456 -0.423 -0.400 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.169 0.225 + 0.257 0.292 0.307 0.356 0.363 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.589 + 0.592 0.618 0.632 0.656 0.742 0.805 0.823 0.858 + 0.887 0.979 0.981 1.011 1.029 1.053 1.092 1.118 + 1.132 1.142 1.170 1.184 1.214 1.216 1.263 1.269 + 1.319 1.325 1.360 1.375 1.406 1.440 1.467 1.519 + 1.539 1.564 1.606 1.633 1.694 1.744 1.854 1.859 + 2.235 2.293 2.317 2.364 2.421 2.434 2.517 2.535 + 2.564 2.645 2.652 2.689 2.789 2.804 2.827 2.852 + 2.875 2.919 2.939 2.992 3.002 3.074 3.075 3.093 + 3.095 3.115 3.146 3.158 3.211 3.244 3.259 3.280 + 3.319 3.363 3.384 3.395 3.431 3.444 3.460 3.505 + 3.516 3.519 3.537 3.592 3.650 3.694 3.715 3.750 + 3.755 3.781 3.813 3.828 3.853 3.892 3.926 3.948 + 3.963 3.983 3.999 4.019 4.039 4.075 4.091 4.127 + 4.174 4.195 4.211 4.224 4.261 4.299 4.322 4.355 + 4.402 4.438 4.477 4.692 4.714 4.732 4.774 4.801 + 4.825 4.849 4.903 4.920 4.998 5.025 5.123 5.151 + 5.192 5.260 5.275 5.314 5.317 5.375 5.399 5.457 + 5.503 5.535 5.700 5.763 5.786 5.801 5.821 5.914 + 5.990 6.107 6.169 6.704 11.940 12.941 13.483 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.523 -0.982 -0.823 -0.694 -0.569 -0.510 + -0.494 -0.456 -0.423 -0.400 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.163 0.169 0.225 + 0.257 0.292 0.307 0.356 0.363 0.372 0.443 0.460 + 0.473 0.479 0.504 0.507 0.528 0.535 0.558 0.589 + 0.592 0.618 0.632 0.656 0.742 0.805 0.823 0.858 + 0.887 0.979 0.981 1.011 1.029 1.053 1.092 1.118 + 1.132 1.142 1.170 1.184 1.214 1.216 1.263 1.269 + 1.319 1.325 1.360 1.375 1.406 1.440 1.467 1.519 + 1.539 1.564 1.606 1.633 1.694 1.744 1.854 1.859 + 2.235 2.293 2.317 2.364 2.421 2.434 2.517 2.535 + 2.564 2.645 2.652 2.689 2.789 2.804 2.827 2.852 + 2.875 2.919 2.939 2.992 3.002 3.074 3.075 3.093 + 3.095 3.115 3.146 3.158 3.211 3.244 3.259 3.280 + 3.319 3.363 3.384 3.395 3.431 3.444 3.460 3.505 + 3.516 3.519 3.537 3.592 3.650 3.694 3.715 3.750 + 3.755 3.781 3.813 3.828 3.853 3.892 3.926 3.948 + 3.963 3.983 3.999 4.019 4.039 4.075 4.091 4.127 + 4.174 4.195 4.211 4.224 4.261 4.299 4.322 4.355 + 4.402 4.438 4.477 4.692 4.714 4.732 4.774 4.801 + 4.825 4.849 4.903 4.920 4.998 5.025 5.123 5.151 + 5.192 5.260 5.275 5.314 5.317 5.375 5.399 5.457 + 5.503 5.535 5.700 5.763 5.786 5.801 5.821 5.914 + 5.990 6.107 6.169 6.704 11.940 12.941 13.483 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320133 0.000000 + 2 C -0.101824 0.000000 + 3 N -0.432566 0.000000 + 4 H 0.097733 0.000000 + 5 H 0.098612 0.000000 + 6 H 0.102932 0.000000 + 7 H 0.100678 0.000000 + 8 H 0.100033 0.000000 + 9 H 0.174377 0.000000 + 10 H 0.180157 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7099 Y -0.6748 Z 0.6461 + Tot 1.1734 + Quadrupole Moments (Debye-Ang) + XX -23.1408 XY 1.7884 YY -20.0193 + XZ -1.7223 YZ 0.6083 ZZ -19.8506 + Octopole Moments (Debye-Ang^2) + XXX 0.2584 XXY -1.8792 XYY -2.5430 + YYY -0.8040 XXZ 4.4535 XYZ -0.3579 + YYZ -0.1607 XZZ -2.5757 YZZ -0.8498 + ZZZ 2.8723 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.0022 XXXY 7.9241 XXYY -38.7599 + XYYY 3.0402 YYYY -62.6432 XXXZ -6.3636 + XXYZ -0.3765 XYYZ 1.2219 YYYZ -0.3207 + XXZZ -35.1329 XYZZ 0.8030 YYZZ -15.0519 + XZZZ -1.0581 YZZZ -0.6896 ZZZZ -38.4023 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002432 -0.0003360 0.0037530 0.0000176 0.0001295 -0.0000937 + 2 0.0003962 -0.0023756 -0.0053011 0.0000506 0.0000260 0.0000096 + 3 -0.0000413 -0.0032863 0.0025664 0.0001881 0.0000351 -0.0000092 + 7 8 9 10 + 1 -0.0007359 0.0001003 -0.0004721 -0.0021195 + 2 0.0022848 0.0003419 0.0010458 0.0035218 + 3 0.0019578 0.0001723 -0.0008073 -0.0007756 + Max gradient component = 5.301E-03 + RMS gradient = 1.778E-03 + Gradient time: CPU 6.05 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2495812789 -0.2605215472 -0.0507835291 + 2 C -0.0341038973 0.5556556446 0.0018468731 + 3 N -1.2565835815 -0.2314492404 -0.0903192910 + 4 H 2.1322223803 0.3774421767 -0.0075167910 + 5 H 1.2986278192 -0.8335253541 -0.9776753116 + 6 H 1.2922990402 -0.9624898922 0.7823016356 + 7 H -0.0281590462 1.3179755084 -0.7824406826 + 8 H -0.0656834404 1.1137862700 0.9387036606 + 9 H -1.1359094564 -1.0786560690 -0.6248702671 + 10 H -1.6482942437 -0.4498199641 0.8111114437 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150378156 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011744 0.045078 0.071375 0.080558 0.082734 0.083542 + 0.118381 0.139229 0.159768 0.159995 0.160000 0.163031 + 0.166035 0.230036 0.320391 0.345293 0.347329 0.347592 + 0.348205 0.349353 0.389112 0.456488 0.460044 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011152 + Step Taken. Stepsize is 0.088235 + + Maximum Tolerance Cnvgd? + Gradient 0.001203 0.000300 NO + Displacement 0.062110 0.001200 NO + Energy change -0.000076 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074444 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2474112492 -0.2608546909 -0.0518366819 + 2 C -0.0354932390 0.5595402321 0.0054007058 + 3 N -1.2592952437 -0.2277763861 -0.0997877342 + 4 H 2.1310197449 0.3756049621 -0.0093836976 + 5 H 1.2912204299 -0.8284325236 -0.9823544990 + 6 H 1.2924898873 -0.9674504785 0.7773619918 + 7 H -0.0251594457 1.3181998655 -0.7816924515 + 8 H -0.0673871029 1.1104342969 0.9451349415 + 9 H -1.1153657118 -1.0907759551 -0.6050486349 + 10 H -1.6554437151 -0.4400917896 0.8025638004 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0397405266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523866 + N ( 3) 2.507383 1.458980 + H ( 4) 1.089792 2.174357 3.444775 + H ( 5) 1.090838 2.159235 2.764931 1.761148 + H ( 6) 1.090358 2.165910 2.797877 1.768021 1.765200 + H ( 7) 2.155351 1.093246 2.092398 2.476702 2.526094 3.064482 + H ( 8) 2.145479 1.089772 2.074444 2.506805 3.052906 2.488979 + H ( 9) 2.564669 2.064538 1.010333 3.611663 2.450070 2.779215 + H ( 10) 3.031286 2.063728 1.008092 3.957515 3.466925 2.994838 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739794 + H ( 9) 2.650079 2.889058 + H ( 10) 2.873897 2.224046 1.642086 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000029 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17772 function pairs ( 22251 Cartesian) + Smallest overlap matrix eigenvalue = 7.76E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0887482227 3.49E-02 + 2 -134.9354951779 1.34E-02 + 3 -135.0989106102 3.97E-03 + 4 -135.1204860648 2.88E-03 + 5 -135.1501627684 2.77E-04 + 6 -135.1504393292 5.94E-05 + 7 -135.1504543720 9.18E-06 + 8 -135.1504547563 2.82E-06 + 9 -135.1504547873 8.64E-07 + 10 -135.1504547907 1.87E-07 + 11 -135.1504547909 3.89E-08 + 12 -135.1504547909 6.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.95 s + SCF energy in the final basis set = -135.1504547909 + Total energy in the final basis set = -135.1504547909 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.509 + -0.495 -0.456 -0.423 -0.401 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.225 + 0.257 0.292 0.307 0.356 0.362 0.372 0.442 0.460 + 0.473 0.478 0.503 0.506 0.527 0.535 0.557 0.590 + 0.591 0.616 0.630 0.655 0.740 0.802 0.824 0.859 + 0.888 0.981 0.982 1.010 1.029 1.052 1.093 1.119 + 1.132 1.140 1.167 1.182 1.213 1.216 1.265 1.269 + 1.317 1.324 1.360 1.375 1.404 1.441 1.467 1.521 + 1.535 1.563 1.607 1.634 1.692 1.746 1.853 1.859 + 2.233 2.292 2.318 2.366 2.419 2.434 2.512 2.533 + 2.567 2.644 2.649 2.688 2.790 2.800 2.827 2.850 + 2.876 2.918 2.940 2.991 3.003 3.074 3.077 3.093 + 3.094 3.116 3.147 3.157 3.210 3.241 3.261 3.283 + 3.318 3.364 3.383 3.397 3.430 3.446 3.453 3.499 + 3.516 3.519 3.533 3.591 3.644 3.692 3.714 3.751 + 3.753 3.778 3.817 3.827 3.850 3.889 3.928 3.948 + 3.965 3.984 3.995 4.021 4.035 4.075 4.089 4.124 + 4.171 4.199 4.211 4.225 4.255 4.297 4.317 4.355 + 4.403 4.438 4.480 4.692 4.713 4.732 4.778 4.805 + 4.824 4.848 4.899 4.928 4.995 5.031 5.129 5.154 + 5.197 5.263 5.273 5.312 5.317 5.372 5.396 5.456 + 5.497 5.538 5.688 5.763 5.781 5.800 5.821 5.908 + 5.986 6.092 6.163 6.711 11.925 12.917 13.470 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.509 + -0.495 -0.456 -0.423 -0.401 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.225 + 0.257 0.292 0.307 0.356 0.362 0.372 0.442 0.460 + 0.473 0.478 0.503 0.506 0.527 0.535 0.557 0.590 + 0.591 0.616 0.630 0.655 0.740 0.802 0.824 0.859 + 0.888 0.981 0.982 1.010 1.029 1.052 1.093 1.119 + 1.132 1.140 1.167 1.182 1.213 1.216 1.265 1.269 + 1.317 1.324 1.360 1.375 1.404 1.441 1.467 1.521 + 1.535 1.563 1.607 1.634 1.692 1.746 1.853 1.859 + 2.233 2.292 2.318 2.366 2.419 2.434 2.512 2.533 + 2.567 2.644 2.649 2.688 2.790 2.800 2.827 2.850 + 2.876 2.918 2.940 2.991 3.003 3.074 3.077 3.093 + 3.094 3.116 3.147 3.157 3.210 3.241 3.261 3.283 + 3.318 3.364 3.383 3.397 3.430 3.446 3.453 3.499 + 3.516 3.519 3.533 3.591 3.644 3.692 3.714 3.751 + 3.753 3.778 3.817 3.827 3.850 3.889 3.928 3.948 + 3.965 3.984 3.995 4.021 4.035 4.075 4.089 4.124 + 4.171 4.199 4.211 4.225 4.255 4.297 4.317 4.355 + 4.403 4.438 4.480 4.692 4.713 4.732 4.778 4.805 + 4.824 4.848 4.899 4.928 4.995 5.031 5.129 5.154 + 5.197 5.263 5.273 5.312 5.317 5.372 5.396 5.456 + 5.497 5.538 5.688 5.763 5.781 5.800 5.821 5.908 + 5.986 6.092 6.163 6.711 11.925 12.917 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322429 0.000000 + 2 C -0.101707 0.000000 + 3 N -0.428627 0.000000 + 4 H 0.098475 0.000000 + 5 H 0.099081 0.000000 + 6 H 0.103552 0.000000 + 7 H 0.100343 0.000000 + 8 H 0.100234 0.000000 + 9 H 0.172892 0.000000 + 10 H 0.178186 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7467 Y -0.6778 Z 0.6915 + Tot 1.2228 + Quadrupole Moments (Debye-Ang) + XX -23.1870 XY 1.7438 YY -19.9896 + XZ -1.8181 YZ 0.5875 ZZ -19.9252 + Octopole Moments (Debye-Ang^2) + XXX 0.4833 XXY -1.7918 XYY -2.4987 + YYY -0.9944 XXZ 4.6587 XYZ -0.3362 + YYZ -0.1045 XZZ -2.3886 YZZ -0.8007 + ZZZ 3.0147 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8921 XXXY 7.8077 XXYY -38.8127 + XYYY 3.1514 YYYY -62.6776 XXXZ -6.7541 + XXYZ -0.4630 XYYZ 1.1567 YYYZ -0.4229 + XXZZ -35.3222 XYZZ 0.7397 YYZZ -15.1089 + XZZZ -1.2420 YZZZ -0.7902 ZZZZ -38.4646 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004857 -0.0010537 0.0033813 -0.0000389 0.0000051 0.0000469 + 2 -0.0000914 -0.0005747 -0.0035370 0.0000760 0.0000805 -0.0001074 + 3 -0.0000787 -0.0016537 0.0014352 0.0001142 -0.0000252 -0.0000144 + 7 8 9 10 + 1 -0.0007769 0.0002039 -0.0003438 -0.0019096 + 2 0.0013848 -0.0004170 0.0003982 0.0027881 + 3 0.0012552 0.0000352 -0.0006491 -0.0004188 + Max gradient component = 3.537E-03 + RMS gradient = 1.253E-03 + Gradient time: CPU 6.01 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2474112492 -0.2608546909 -0.0518366819 + 2 C -0.0354932390 0.5595402321 0.0054007058 + 3 N -1.2592952437 -0.2277763861 -0.0997877342 + 4 H 2.1310197449 0.3756049621 -0.0093836976 + 5 H 1.2912204299 -0.8284325236 -0.9823544990 + 6 H 1.2924898873 -0.9674504785 0.7773619918 + 7 H -0.0251594457 1.3181998655 -0.7816924515 + 8 H -0.0673871029 1.1104342969 0.9451349415 + 9 H -1.1153657118 -1.0907759551 -0.6050486349 + 10 H -1.6554437151 -0.4400917896 0.8025638004 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150454791 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007759 0.045074 0.071246 0.079393 0.083071 0.083646 + 0.109263 0.138685 0.159793 0.159995 0.160096 0.163264 + 0.165347 0.229412 0.323994 0.345133 0.347326 0.347777 + 0.348267 0.350428 0.393777 0.457755 0.462247 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005655 + Step Taken. Stepsize is 0.069627 + + Maximum Tolerance Cnvgd? + Gradient 0.000972 0.000300 NO + Displacement 0.049319 0.001200 NO + Energy change -0.000077 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.057970 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2449409502 -0.2614280349 -0.0530804707 + 2 C -0.0356564691 0.5622371979 0.0064046963 + 3 N -1.2623223915 -0.2249057215 -0.1079158866 + 4 H 2.1302241656 0.3725168969 -0.0097048673 + 5 H 1.2862304946 -0.8252498336 -0.9860097708 + 6 H 1.2890641238 -0.9711055472 0.7735063937 + 7 H -0.0241902332 1.3214126904 -0.7796571962 + 8 H -0.0695054840 1.1090643964 0.9481795280 + 9 H -1.0982119572 -1.0995023555 -0.5883434600 + 10 H -1.6565763461 -0.4346421559 0.7969787741 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0208919993 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523776 + N ( 3) 2.508129 1.461976 + H ( 4) 1.089722 2.174234 3.446147 + H ( 5) 1.090851 2.158099 2.761627 1.760722 + H ( 6) 1.090337 2.166672 2.800588 1.768132 1.765553 + H ( 7) 2.154992 1.092873 2.091724 2.476839 2.523479 3.064734 + H ( 8) 2.146751 1.089544 2.077890 2.509752 3.052979 2.490648 + H ( 9) 2.545435 2.060128 1.011268 3.595061 2.432883 2.751401 + H ( 10) 3.028433 2.060621 1.009089 3.955010 3.462908 2.994185 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741426 + H ( 9) 2.655363 2.880435 + H ( 10) 2.869529 2.219163 1.634909 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.63E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861286427 3.49E-02 + 2 -134.9350445905 1.34E-02 + 3 -135.0989089034 3.97E-03 + 4 -135.1205315851 2.88E-03 + 5 -135.1501895344 2.81E-04 + 6 -135.1504739317 5.95E-05 + 7 -135.1504890012 9.31E-06 + 8 -135.1504893946 2.88E-06 + 9 -135.1504894268 8.69E-07 + 10 -135.1504894302 1.90E-07 + 11 -135.1504894304 3.82E-08 + 12 -135.1504894304 6.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.63 s + SCF energy in the final basis set = -135.1504894304 + Total energy in the final basis set = -135.1504894304 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.455 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.441 0.461 + 0.473 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.591 0.614 0.629 0.654 0.739 0.800 0.825 0.860 + 0.888 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.139 1.165 1.181 1.212 1.218 1.265 1.271 + 1.316 1.324 1.360 1.376 1.402 1.440 1.467 1.521 + 1.532 1.562 1.608 1.635 1.690 1.748 1.852 1.860 + 2.232 2.292 2.317 2.367 2.417 2.435 2.507 2.532 + 2.569 2.644 2.648 2.687 2.790 2.797 2.827 2.848 + 2.875 2.917 2.940 2.990 3.003 3.072 3.078 3.092 + 3.095 3.116 3.148 3.158 3.210 3.238 3.262 3.287 + 3.317 3.364 3.384 3.399 3.429 3.446 3.449 3.494 + 3.515 3.520 3.530 3.591 3.639 3.689 3.712 3.751 + 3.753 3.776 3.819 3.824 3.849 3.886 3.931 3.948 + 3.965 3.985 3.995 4.023 4.031 4.075 4.088 4.123 + 4.166 4.202 4.210 4.225 4.248 4.299 4.313 4.354 + 4.406 4.438 4.482 4.691 4.711 4.732 4.780 4.806 + 4.824 4.847 4.897 4.935 4.994 5.037 5.131 5.159 + 5.200 5.266 5.273 5.310 5.317 5.371 5.392 5.455 + 5.493 5.542 5.677 5.763 5.775 5.799 5.822 5.903 + 5.979 6.079 6.159 6.717 11.910 12.885 13.467 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.455 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.441 0.461 + 0.473 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.591 0.614 0.629 0.654 0.739 0.800 0.825 0.860 + 0.888 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.139 1.165 1.181 1.212 1.218 1.265 1.271 + 1.316 1.324 1.360 1.376 1.402 1.440 1.467 1.521 + 1.532 1.562 1.608 1.635 1.690 1.748 1.852 1.860 + 2.232 2.292 2.317 2.367 2.417 2.435 2.507 2.532 + 2.569 2.644 2.648 2.687 2.790 2.797 2.827 2.848 + 2.875 2.917 2.940 2.990 3.003 3.072 3.078 3.092 + 3.095 3.116 3.148 3.158 3.210 3.238 3.262 3.287 + 3.317 3.364 3.384 3.399 3.429 3.446 3.449 3.494 + 3.515 3.520 3.530 3.591 3.639 3.689 3.712 3.751 + 3.753 3.776 3.819 3.824 3.849 3.886 3.931 3.948 + 3.965 3.985 3.995 4.023 4.031 4.075 4.088 4.123 + 4.166 4.202 4.210 4.225 4.248 4.299 4.313 4.354 + 4.406 4.438 4.482 4.691 4.711 4.732 4.780 4.806 + 4.824 4.847 4.897 4.935 4.994 5.037 5.131 5.159 + 5.200 5.266 5.273 5.310 5.317 5.371 5.392 5.455 + 5.493 5.542 5.677 5.763 5.775 5.799 5.822 5.903 + 5.979 6.079 6.159 6.717 11.910 12.885 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324006 0.000000 + 2 C -0.101989 0.000000 + 3 N -0.424981 0.000000 + 4 H 0.099129 0.000000 + 5 H 0.099563 0.000000 + 6 H 0.104078 0.000000 + 7 H 0.100384 0.000000 + 8 H 0.100059 0.000000 + 9 H 0.171338 0.000000 + 10 H 0.176425 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7896 Y -0.6794 Z 0.7294 + Tot 1.2716 + Quadrupole Moments (Debye-Ang) + XX -23.2483 XY 1.7005 YY -19.9580 + XZ -1.8939 YZ 0.5583 ZZ -19.9899 + Octopole Moments (Debye-Ang^2) + XXX 0.7864 XXY -1.7108 XYY -2.4561 + YYY -1.1098 XXZ 4.8157 XYZ -0.3034 + YYZ -0.0428 XZZ -2.2313 YZZ -0.7697 + ZZZ 3.1665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8574 XXXY 7.6822 XXYY -38.8592 + XYYY 3.2166 YYYY -62.7084 XXXZ -7.0353 + XXYZ -0.5298 XYYZ 1.0847 YYYZ -0.5129 + XXZZ -35.4657 XYZZ 0.6878 YYZZ -15.1659 + XZZZ -1.4030 YZZZ -0.8646 ZZZZ -38.5151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005863 -0.0002424 0.0022031 -0.0000447 -0.0000423 0.0000750 + 2 -0.0003143 -0.0001719 -0.0021964 0.0000713 0.0001408 -0.0001068 + 3 0.0000127 -0.0011159 0.0005510 0.0000494 -0.0000589 -0.0000468 + 7 8 9 10 + 1 -0.0009754 0.0000787 -0.0000940 -0.0015443 + 2 0.0010887 -0.0005792 -0.0000904 0.0021581 + 3 0.0011131 0.0000214 -0.0003421 -0.0001840 + Max gradient component = 2.203E-03 + RMS gradient = 8.706E-04 + Gradient time: CPU 6.14 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2449409502 -0.2614280349 -0.0530804707 + 2 C -0.0356564691 0.5622371979 0.0064046963 + 3 N -1.2623223915 -0.2249057215 -0.1079158866 + 4 H 2.1302241656 0.3725168969 -0.0097048673 + 5 H 1.2862304946 -0.8252498336 -0.9860097708 + 6 H 1.2890641238 -0.9711055472 0.7735063937 + 7 H -0.0241902332 1.3214126904 -0.7796571962 + 8 H -0.0695054840 1.1090643964 0.9481795280 + 9 H -1.0982119572 -1.0995023555 -0.5883434600 + 10 H -1.6565763461 -0.4346421559 0.7969787741 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150489430 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008243 0.045053 0.061526 0.074073 0.082749 0.083592 + 0.106896 0.138787 0.159867 0.160004 0.160210 0.161778 + 0.163679 0.230282 0.325339 0.345272 0.347331 0.347898 + 0.348242 0.351508 0.381051 0.458383 0.463801 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001167 + Step Taken. Stepsize is 0.016542 + + Maximum Tolerance Cnvgd? + Gradient 0.000580 0.000300 NO + Displacement 0.008331 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015012 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2438493371 -0.2616409130 -0.0536218647 + 2 C -0.0351967771 0.5625850203 0.0055353827 + 3 N -1.2633269955 -0.2244843201 -0.1095551187 + 4 H 2.1300856548 0.3708890376 -0.0090854476 + 5 H 1.2857689554 -0.8254484601 -0.9865575905 + 6 H 1.2860374460 -0.9714597309 0.7729002288 + 7 H -0.0248443744 1.3240164381 -0.7783156849 + 8 H -0.0699894433 1.1099302358 0.9474374437 + 9 H -1.0943280811 -1.1007058666 -0.5852573823 + 10 H -1.6540588688 -0.4352839083 0.7968777740 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0215307919 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522763 + N ( 3) 2.508075 1.463225 + H ( 4) 1.089721 2.173801 3.446710 + H ( 5) 1.090874 2.157739 2.761916 1.760553 + H ( 6) 1.090303 2.165133 2.799278 1.767999 1.765506 + H ( 7) 2.156171 1.092844 2.092590 2.478687 2.526118 3.064946 + H ( 8) 2.146974 1.089943 2.078930 2.510269 3.053540 2.490272 + H ( 9) 2.540421 2.058478 1.011246 3.590879 2.429335 2.743617 + H ( 10) 3.025124 2.059777 1.009321 3.952119 3.460557 2.988683 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.739567 + H ( 9) 2.657131 2.878426 + H ( 10) 2.868922 2.218024 1.632906 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859253073 3.49E-02 + 2 -134.9349266488 1.34E-02 + 3 -135.0988951377 3.97E-03 + 4 -135.1205431440 2.88E-03 + 5 -135.1501955275 2.81E-04 + 6 -135.1504812161 5.96E-05 + 7 -135.1504963292 9.36E-06 + 8 -135.1504967259 2.91E-06 + 9 -135.1504967587 8.70E-07 + 10 -135.1504967622 1.90E-07 + 11 -135.1504967624 3.80E-08 + 12 -135.1504967624 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.45 s + SCF energy in the final basis set = -135.1504967624 + Total energy in the final basis set = -135.1504967624 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.402 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.592 0.613 0.629 0.654 0.739 0.799 0.825 0.860 + 0.889 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.138 1.165 1.181 1.212 1.219 1.265 1.271 + 1.316 1.324 1.360 1.376 1.401 1.440 1.467 1.521 + 1.532 1.561 1.608 1.635 1.689 1.748 1.851 1.860 + 2.232 2.291 2.316 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.648 2.687 2.790 2.797 2.826 2.847 + 2.875 2.917 2.941 2.989 3.003 3.072 3.078 3.091 + 3.095 3.115 3.149 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.384 3.400 3.429 3.444 3.449 3.494 + 3.515 3.521 3.529 3.591 3.637 3.688 3.711 3.751 + 3.753 3.776 3.819 3.822 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.075 4.088 4.123 + 4.165 4.202 4.211 4.226 4.247 4.301 4.312 4.353 + 4.407 4.438 4.481 4.691 4.709 4.731 4.781 4.805 + 4.825 4.847 4.897 4.937 4.995 5.037 5.130 5.161 + 5.201 5.266 5.272 5.310 5.317 5.371 5.391 5.455 + 5.493 5.543 5.674 5.763 5.774 5.799 5.824 5.902 + 5.977 6.076 6.157 6.719 11.907 12.871 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.402 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.506 0.526 0.534 0.557 0.590 + 0.592 0.613 0.629 0.654 0.739 0.799 0.825 0.860 + 0.889 0.981 0.985 1.010 1.029 1.051 1.093 1.119 + 1.132 1.138 1.165 1.181 1.212 1.219 1.265 1.271 + 1.316 1.324 1.360 1.376 1.401 1.440 1.467 1.521 + 1.532 1.561 1.608 1.635 1.689 1.748 1.851 1.860 + 2.232 2.291 2.316 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.648 2.687 2.790 2.797 2.826 2.847 + 2.875 2.917 2.941 2.989 3.003 3.072 3.078 3.091 + 3.095 3.115 3.149 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.384 3.400 3.429 3.444 3.449 3.494 + 3.515 3.521 3.529 3.591 3.637 3.688 3.711 3.751 + 3.753 3.776 3.819 3.822 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.075 4.088 4.123 + 4.165 4.202 4.211 4.226 4.247 4.301 4.312 4.353 + 4.407 4.438 4.481 4.691 4.709 4.731 4.781 4.805 + 4.825 4.847 4.897 4.937 4.995 5.037 5.130 5.161 + 5.201 5.266 5.272 5.310 5.317 5.371 5.391 5.455 + 5.493 5.543 5.674 5.763 5.774 5.799 5.824 5.902 + 5.977 6.076 6.157 6.719 11.907 12.871 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324141 0.000000 + 2 C -0.102196 0.000000 + 3 N -0.424072 0.000000 + 4 H 0.099261 0.000000 + 5 H 0.099671 0.000000 + 6 H 0.104180 0.000000 + 7 H 0.100529 0.000000 + 8 H 0.099839 0.000000 + 9 H 0.170901 0.000000 + 10 H 0.176029 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8056 Y -0.6799 Z 0.7367 + Tot 1.2860 + Quadrupole Moments (Debye-Ang) + XX -23.2758 XY 1.6893 YY -19.9456 + XZ -1.9070 YZ 0.5483 ZZ -20.0042 + Octopole Moments (Debye-Ang^2) + XXX 0.9212 XXY -1.6916 XYY -2.4446 + YYY -1.1114 XXZ 4.8409 XYZ -0.2884 + YYZ -0.0243 XZZ -2.1985 YZZ -0.7709 + ZZZ 3.2141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8596 XXXY 7.6356 XXYY -38.8655 + XYYY 3.2137 YYYY -62.7212 XXXZ -7.0677 + XXYZ -0.5403 XYYZ 1.0630 YYYZ -0.5295 + XXZZ -35.4804 XYZZ 0.6775 YYZZ -15.1823 + XZZZ -1.4341 YZZZ -0.8745 ZZZZ -38.5238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002479 0.0006905 0.0015695 -0.0000246 -0.0000037 0.0000274 + 2 -0.0001840 -0.0007419 -0.0022222 0.0000476 0.0001303 -0.0000642 + 3 0.0000522 -0.0014472 0.0002912 0.0000457 -0.0000561 -0.0000577 + 7 8 9 10 + 1 -0.0010857 -0.0000214 0.0000143 -0.0014141 + 2 0.0013103 -0.0003036 0.0000123 0.0020153 + 3 0.0013546 0.0000694 -0.0001260 -0.0001262 + Max gradient component = 2.222E-03 + RMS gradient = 8.497E-04 + Gradient time: CPU 6.03 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2438493371 -0.2616409130 -0.0536218647 + 2 C -0.0351967771 0.5625850203 0.0055353827 + 3 N -1.2633269955 -0.2244843201 -0.1095551187 + 4 H 2.1300856548 0.3708890376 -0.0090854476 + 5 H 1.2857689554 -0.8254484601 -0.9865575905 + 6 H 1.2860374460 -0.9714597309 0.7729002288 + 7 H -0.0248443744 1.3240164381 -0.7783156849 + 8 H -0.0699894433 1.1099302358 0.9474374437 + 9 H -1.0943280811 -1.1007058666 -0.5852573823 + 10 H -1.6540588688 -0.4352839083 0.7968777740 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150496762 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009482 0.043071 0.045792 0.073277 0.082515 0.083532 + 0.108954 0.138867 0.157921 0.159994 0.160130 0.161045 + 0.163404 0.229776 0.315232 0.345225 0.347110 0.347336 + 0.348193 0.349179 0.369728 0.459258 0.460443 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000231 + Step Taken. Stepsize is 0.008278 + + Maximum Tolerance Cnvgd? + Gradient 0.000178 0.000300 YES + Displacement 0.003898 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007806 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0254687714 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522122 + N ( 3) 2.507946 1.463377 + H ( 4) 1.089736 2.173575 3.446843 + H ( 5) 1.090885 2.157771 2.762896 1.760561 + H ( 6) 1.090303 2.163989 2.797973 1.767852 1.765374 + H ( 7) 2.156868 1.092919 2.093317 2.479733 2.528272 3.064948 + H ( 8) 2.146782 1.090229 2.078884 2.509898 3.053853 2.489643 + H ( 9) 2.541151 2.058494 1.011209 3.591691 2.430659 2.744088 + H ( 10) 3.023505 2.059648 1.009257 3.950629 3.459914 2.985263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738045 + H ( 9) 2.657643 2.879006 + H ( 10) 2.869312 2.218030 1.633062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863041136 3.49E-02 + 2 -134.9349263668 1.34E-02 + 3 -135.0988781656 3.97E-03 + 4 -135.1205397820 2.88E-03 + 5 -135.1501973650 2.81E-04 + 6 -135.1504823924 5.96E-05 + 7 -135.1504975303 9.36E-06 + 8 -135.1504979272 2.92E-06 + 9 -135.1504979602 8.70E-07 + 10 -135.1504979637 1.90E-07 + 11 -135.1504979639 3.79E-08 + 12 -135.1504979639 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.83 s + SCF energy in the final basis set = -135.1504979639 + Total energy in the final basis set = -135.1504979639 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323945 0.000000 + 2 C -0.102247 0.000000 + 3 N -0.424142 0.000000 + 4 H 0.099226 0.000000 + 5 H 0.099658 0.000000 + 6 H 0.104129 0.000000 + 7 H 0.100581 0.000000 + 8 H 0.099729 0.000000 + 9 H 0.170919 0.000000 + 10 H 0.176093 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8077 Y -0.6804 Z 0.7342 + Tot 1.2862 + Quadrupole Moments (Debye-Ang) + XX -23.2821 XY 1.6914 YY -19.9432 + XZ -1.9009 YZ 0.5482 ZZ -20.0014 + Octopole Moments (Debye-Ang^2) + XXX 0.9533 XXY -1.6956 XYY -2.4458 + YYY -1.0932 XXZ 4.8276 XYZ -0.2857 + YYZ -0.0246 XZZ -2.2069 YZZ -0.7779 + ZZZ 3.2170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8782 XXXY 7.6296 XXYY -38.8603 + XYYY 3.2018 YYYY -62.7196 XXXZ -7.0335 + XXYZ -0.5324 XYYZ 1.0639 YYYZ -0.5216 + XXZZ -35.4641 XYZZ 0.6806 YYZZ -15.1818 + XZZZ -1.4233 YZZZ -0.8668 ZZZZ -38.5202 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000068 0.0010756 0.0014121 -0.0000052 0.0000314 -0.0000080 + 2 -0.0000185 -0.0012147 -0.0023862 0.0000283 0.0001055 -0.0000407 + 3 0.0000338 -0.0017297 0.0003787 0.0000632 -0.0000430 -0.0000535 + 7 8 9 10 + 1 -0.0011008 -0.0000524 0.0000282 -0.0013877 + 2 0.0015154 -0.0001012 0.0000571 0.0020549 + 3 0.0015308 0.0000935 -0.0001211 -0.0001528 + Max gradient component = 2.386E-03 + RMS gradient = 9.227E-04 + Gradient time: CPU 6.07 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150497964 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009549 0.040483 0.046460 0.073274 0.082299 0.083482 + 0.108403 0.138430 0.157953 0.160044 0.160135 0.161369 + 0.163332 0.229817 0.311600 0.344448 0.346691 0.347335 + 0.348236 0.348896 0.377120 0.459355 0.461493 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000697 + + Maximum Tolerance Cnvgd? + Gradient 0.000042 0.000300 YES + Displacement 0.000388 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522122 + N ( 3) 2.507946 1.463377 + H ( 4) 1.089736 2.173575 3.446843 + H ( 5) 1.090885 2.157771 2.762896 1.760561 + H ( 6) 1.090303 2.163989 2.797973 1.767852 1.765374 + H ( 7) 2.156868 1.092919 2.093317 2.479733 2.528272 3.064948 + H ( 8) 2.146782 1.090229 2.078884 2.509898 3.053853 2.489643 + H ( 9) 2.541151 2.058494 1.011209 3.591691 2.430659 2.744088 + H ( 10) 3.023505 2.059648 1.009257 3.950629 3.459914 2.985263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738045 + H ( 9) 2.657643 2.879006 + H ( 10) 2.869312 2.218030 1.633062 + + Final energy is -135.150497963876 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090229 +H 1 1.092919 2 105.522042 +N 1 1.463377 2 108.107041 3 116.608816 0 +H 4 1.009257 1 111.489404 2 25.727010 0 +H 4 1.011209 1 111.265032 2 146.175394 0 +C 1 1.522122 2 109.414717 3 -118.371499 0 +H 7 1.089736 1 111.578133 2 61.100108 0 +H 7 1.090303 1 110.773752 2 -59.733939 0 +H 7 1.090885 1 110.243862 2 -179.301010 0 +$end + +PES scan, value: -140.0000 energy: -135.1504979639 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522122 + N ( 3) 2.507946 1.463377 + H ( 4) 1.089736 2.173575 3.446843 + H ( 5) 1.090885 2.157771 2.762896 1.760561 + H ( 6) 1.090303 2.163989 2.797973 1.767852 1.765374 + H ( 7) 2.156868 1.092919 2.093317 2.479733 2.528272 3.064948 + H ( 8) 2.146782 1.090229 2.078884 2.509898 3.053853 2.489643 + H ( 9) 2.541151 2.058494 1.011209 3.591691 2.430659 2.744088 + H ( 10) 3.023505 2.059648 1.009257 3.950629 3.459914 2.985263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738045 + H ( 9) 2.657643 2.879006 + H ( 10) 2.869312 2.218030 1.633062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863041106 3.49E-02 + 2 -134.9349263639 1.34E-02 + 3 -135.0988781626 3.97E-03 + 4 -135.1205397790 2.88E-03 + 5 -135.1501973620 2.81E-04 + 6 -135.1504823894 5.96E-05 + 7 -135.1504975273 9.36E-06 + 8 -135.1504979242 2.92E-06 + 9 -135.1504979572 8.70E-07 + 10 -135.1504979607 1.90E-07 + 11 -135.1504979609 3.79E-08 + 12 -135.1504979609 6.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 24.27 s + SCF energy in the final basis set = -135.1504979609 + Total energy in the final basis set = -135.1504979609 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.824 -0.694 -0.567 -0.508 + -0.496 -0.456 -0.423 -0.401 -0.299 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.168 0.225 + 0.256 0.292 0.307 0.356 0.362 0.372 0.440 0.461 + 0.472 0.478 0.503 0.507 0.526 0.534 0.557 0.590 + 0.592 0.614 0.629 0.654 0.739 0.799 0.825 0.860 + 0.888 0.981 0.985 1.010 1.030 1.050 1.093 1.119 + 1.132 1.138 1.165 1.181 1.213 1.218 1.265 1.271 + 1.317 1.324 1.360 1.377 1.401 1.440 1.467 1.520 + 1.532 1.561 1.608 1.635 1.689 1.748 1.852 1.861 + 2.233 2.292 2.315 2.368 2.417 2.435 2.506 2.532 + 2.570 2.645 2.649 2.687 2.790 2.797 2.826 2.847 + 2.874 2.917 2.941 2.989 3.003 3.072 3.077 3.091 + 3.095 3.115 3.150 3.160 3.210 3.238 3.262 3.287 + 3.317 3.365 3.385 3.399 3.429 3.443 3.449 3.494 + 3.515 3.521 3.530 3.591 3.637 3.687 3.711 3.751 + 3.753 3.777 3.819 3.821 3.849 3.885 3.933 3.948 + 3.965 3.985 3.996 4.024 4.030 4.076 4.089 4.124 + 4.165 4.202 4.211 4.226 4.248 4.301 4.312 4.353 + 4.407 4.438 4.480 4.692 4.709 4.730 4.781 4.804 + 4.826 4.848 4.897 4.937 4.996 5.037 5.130 5.161 + 5.201 5.266 5.272 5.311 5.317 5.371 5.391 5.455 + 5.493 5.543 5.675 5.763 5.774 5.799 5.824 5.902 + 5.978 6.076 6.157 6.719 11.907 12.869 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.323945 0.000000 + 2 C -0.102247 0.000000 + 3 N -0.424142 0.000000 + 4 H 0.099226 0.000000 + 5 H 0.099658 0.000000 + 6 H 0.104129 0.000000 + 7 H 0.100581 0.000000 + 8 H 0.099729 0.000000 + 9 H 0.170919 0.000000 + 10 H 0.176093 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8077 Y -0.6804 Z 0.7342 + Tot 1.2862 + Quadrupole Moments (Debye-Ang) + XX -23.2821 XY 1.6914 YY -19.9432 + XZ -1.9009 YZ 0.5482 ZZ -20.0014 + Octopole Moments (Debye-Ang^2) + XXX 0.9533 XXY -1.6956 XYY -2.4458 + YYY -1.0932 XXZ 4.8276 XYZ -0.2857 + YYZ -0.0246 XZZ -2.2069 YZZ -0.7779 + ZZZ 3.2170 + Hexadecapole Moments (Debye-Ang^3) + XXXX -187.8782 XXXY 7.6296 XXYY -38.8603 + XYYY 3.2018 YYYY -62.7196 XXXZ -7.0335 + XXYZ -0.5324 XYYZ 1.0639 YYYZ -0.5216 + XXZZ -35.4641 XYZZ 0.6806 YYZZ -15.1818 + XZZZ -1.4233 YZZZ -0.8668 ZZZZ -38.5202 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000068 0.0010756 0.0014121 -0.0000052 0.0000314 -0.0000080 + 2 -0.0000185 -0.0012147 -0.0023862 0.0000283 0.0001055 -0.0000407 + 3 0.0000338 -0.0017297 0.0003787 0.0000632 -0.0000430 -0.0000535 + 7 8 9 10 + 1 -0.0011008 -0.0000524 0.0000282 -0.0013877 + 2 0.0015154 -0.0001012 0.0000571 0.0020549 + 3 0.0015308 0.0000935 -0.0001211 -0.0001528 + Max gradient component = 2.386E-03 + RMS gradient = 9.227E-04 + Gradient time: CPU 6.04 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2436200921 -0.2616104025 -0.0537752904 + 2 C -0.0349309499 0.5622429272 0.0047725441 + 3 N -1.2634447153 -0.2246926887 -0.1090601937 + 4 H 2.1301298172 0.3705092433 -0.0085038154 + 5 H 1.2865376038 -0.8261281871 -0.9862488501 + 6 H 1.2847609181 -0.9709973146 0.7731700031 + 7 H -0.0253311831 1.3250851945 -0.7778201041 + 8 H -0.0698625884 1.1106655900 0.9463725707 + 9 H -1.0953119010 -1.1001133334 -0.5864633266 + 10 H -1.6521702402 -0.4365634959 0.7979142030 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150497961 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -140.000 -130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055834 0.070005 0.079088 0.082574 + 0.083647 0.104986 0.136755 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219248 0.301631 0.344775 0.347106 + 0.347776 0.347862 0.348432 0.365448 0.457707 0.460972 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01646804 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01361429 + Step Taken. Stepsize is 0.171928 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171927 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240470 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2699689747 -0.2665626580 -0.0571873404 + 2 C -0.0192032969 0.5409348892 -0.0042976273 + 3 N -1.2558882202 -0.2348893329 -0.1040664211 + 4 H 2.1481393435 0.3765741513 -0.0050855844 + 5 H 1.3255730845 -0.8282751228 -0.9906864137 + 6 H 1.3151745073 -0.9773932504 0.7683200339 + 7 H -0.0753259993 1.3393595918 -0.7485287092 + 8 H -0.0740955434 1.0930367268 0.9342075573 + 9 H -1.1263112264 -1.1169906220 -0.5812418783 + 10 H -1.7040347707 -0.3773968402 0.7889241237 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8278468088 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522109 + N ( 3) 2.526491 1.463300 + H ( 4) 1.089735 2.173566 3.459926 + H ( 5) 1.090886 2.157805 2.793232 1.760593 + H ( 6) 1.090315 2.163983 2.814735 1.767828 1.765346 + H ( 7) 2.206073 1.092937 2.070584 2.534455 2.592257 3.098655 + H ( 8) 2.153575 1.090239 2.058649 2.516728 3.058714 2.498854 + H ( 9) 2.596155 2.075396 1.011232 3.644821 2.502546 2.793145 + H ( 10) 3.094008 2.076341 1.009245 4.004768 3.542433 3.078319 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.700670 + H ( 9) 2.676978 2.878883 + H ( 10) 2.822004 2.199996 1.660758 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17739 function pairs ( 22212 Cartesian) + Smallest overlap matrix eigenvalue = 7.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0799425616 3.48E-02 + 2 -134.9338640179 1.34E-02 + 3 -135.0972271867 3.97E-03 + 4 -135.1186095198 2.88E-03 + 5 -135.1482910250 2.77E-04 + 6 -135.1485668701 5.92E-05 + 7 -135.1485818067 9.51E-06 + 8 -135.1485822061 3.01E-06 + 9 -135.1485822413 8.53E-07 + 10 -135.1485822447 1.89E-07 + 11 -135.1485822448 3.73E-08 + 12 -135.1485822449 6.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 24.95 s + SCF energy in the final basis set = -135.1485822449 + Total energy in the final basis set = -135.1485822449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.823 -0.695 -0.566 -0.507 + -0.496 -0.456 -0.424 -0.398 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.162 0.168 0.227 + 0.256 0.293 0.304 0.354 0.362 0.376 0.450 0.463 + 0.475 0.478 0.502 0.505 0.526 0.534 0.559 0.589 + 0.591 0.615 0.623 0.655 0.741 0.803 0.817 0.858 + 0.896 0.984 0.989 1.016 1.030 1.054 1.086 1.113 + 1.127 1.131 1.160 1.182 1.211 1.218 1.266 1.277 + 1.312 1.328 1.362 1.385 1.408 1.435 1.462 1.517 + 1.542 1.566 1.607 1.634 1.694 1.739 1.833 1.860 + 2.231 2.288 2.320 2.357 2.407 2.429 2.526 2.535 + 2.562 2.648 2.660 2.687 2.784 2.803 2.822 2.845 + 2.872 2.916 2.941 2.985 3.003 3.063 3.074 3.086 + 3.096 3.116 3.150 3.164 3.212 3.244 3.260 3.291 + 3.318 3.369 3.384 3.390 3.430 3.437 3.455 3.501 + 3.509 3.526 3.537 3.578 3.656 3.681 3.700 3.741 + 3.759 3.773 3.799 3.815 3.847 3.894 3.938 3.961 + 3.973 3.991 4.004 4.016 4.042 4.062 4.093 4.118 + 4.174 4.185 4.205 4.224 4.268 4.305 4.320 4.347 + 4.401 4.433 4.473 4.691 4.697 4.721 4.765 4.779 + 4.828 4.841 4.917 4.929 5.025 5.036 5.125 5.153 + 5.175 5.253 5.267 5.304 5.314 5.369 5.386 5.445 + 5.500 5.536 5.688 5.771 5.781 5.795 5.837 5.912 + 5.977 6.100 6.171 6.693 11.886 12.858 13.465 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.823 -0.695 -0.566 -0.507 + -0.496 -0.456 -0.424 -0.398 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.151 0.162 0.168 0.227 + 0.256 0.293 0.304 0.354 0.362 0.376 0.450 0.463 + 0.475 0.478 0.502 0.505 0.526 0.534 0.559 0.589 + 0.591 0.615 0.623 0.655 0.741 0.803 0.817 0.858 + 0.896 0.984 0.989 1.016 1.030 1.054 1.086 1.113 + 1.127 1.131 1.160 1.182 1.211 1.218 1.266 1.277 + 1.312 1.328 1.362 1.385 1.408 1.435 1.462 1.517 + 1.542 1.566 1.607 1.634 1.694 1.739 1.833 1.860 + 2.231 2.288 2.320 2.357 2.407 2.429 2.526 2.535 + 2.562 2.648 2.660 2.687 2.784 2.803 2.822 2.845 + 2.872 2.916 2.941 2.985 3.003 3.063 3.074 3.086 + 3.096 3.116 3.150 3.164 3.212 3.244 3.260 3.291 + 3.318 3.369 3.384 3.390 3.430 3.437 3.455 3.501 + 3.509 3.526 3.537 3.578 3.656 3.681 3.700 3.741 + 3.759 3.773 3.799 3.815 3.847 3.894 3.938 3.961 + 3.973 3.991 4.004 4.016 4.042 4.062 4.093 4.118 + 4.174 4.185 4.205 4.224 4.268 4.305 4.320 4.347 + 4.401 4.433 4.473 4.691 4.697 4.721 4.765 4.779 + 4.828 4.841 4.917 4.929 5.025 5.036 5.125 5.153 + 5.175 5.253 5.267 5.304 5.314 5.369 5.386 5.445 + 5.500 5.536 5.688 5.771 5.781 5.795 5.837 5.912 + 5.977 6.100 6.171 6.693 11.886 12.858 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321960 0.000000 + 2 C -0.100857 0.000000 + 3 N -0.439620 0.000000 + 4 H 0.100348 0.000000 + 5 H 0.100418 0.000000 + 6 H 0.105728 0.000000 + 7 H 0.102281 0.000000 + 8 H 0.095896 0.000000 + 9 H 0.176417 0.000000 + 10 H 0.181349 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6846 Y -0.6340 Z 0.7297 + Tot 1.1845 + Quadrupole Moments (Debye-Ang) + XX -22.7373 XY 1.5262 YY -19.9275 + XZ -1.8840 YZ 0.6652 ZZ -20.1455 + Octopole Moments (Debye-Ang^2) + XXX -0.7744 XXY -1.4980 XYY -2.7274 + YYY -0.5296 XXZ 5.0301 XYZ -0.4304 + YYZ -0.1185 XZZ -2.4595 YZZ -0.6875 + ZZZ 3.3023 + Hexadecapole Moments (Debye-Ang^3) + XXXX -188.2553 XXXY 7.8413 XXYY -39.2198 + XYYY 3.2017 YYYY -61.8608 XXXZ -7.2108 + XXYZ -0.3130 XYYZ 1.4398 YYYZ -0.4884 + XXZZ -35.7646 XYZZ 0.5354 YYZZ -15.2081 + XZZZ -1.2298 YZZZ -0.7865 ZZZZ -38.4479 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023930 0.0104975 0.0009021 0.0003331 -0.0001659 0.0006765 + 2 -0.0014254 -0.0075778 -0.0009453 -0.0001326 0.0002816 -0.0005486 + 3 0.0032558 -0.0075250 0.0031065 0.0001531 -0.0000961 -0.0000001 + 7 8 9 10 + 1 -0.0085393 -0.0029845 0.0004887 -0.0036011 + 2 0.0044186 0.0016444 -0.0002618 0.0045470 + 3 0.0058466 -0.0028032 -0.0029712 0.0010337 + Max gradient component = 1.050E-02 + RMS gradient = 3.851E-03 + Gradient time: CPU 6.05 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2699689747 -0.2665626580 -0.0571873404 + 2 C -0.0192032969 0.5409348892 -0.0042976273 + 3 N -1.2558882202 -0.2348893329 -0.1040664211 + 4 H 2.1481393435 0.3765741513 -0.0050855844 + 5 H 1.3255730845 -0.8282751228 -0.9906864137 + 6 H 1.3151745073 -0.9773932504 0.7683200339 + 7 H -0.0753259993 1.3393595918 -0.7485287092 + 8 H -0.0740955434 1.0930367268 0.9342075573 + 9 H -1.1263112264 -1.1169906220 -0.5812418783 + 10 H -1.7040347707 -0.3773968402 0.7889241237 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148582245 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.149 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964410 0.045003 0.058713 0.070177 0.080533 0.082635 + 0.083651 0.124913 0.144780 0.160000 0.163346 0.231528 + 0.309266 0.344810 0.347106 0.347781 0.348419 0.349338 + 0.365451 0.458508 0.463593 1.042053 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003022 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079566 + Step Taken. Stepsize is 0.073698 + + Maximum Tolerance Cnvgd? + Gradient 0.005773 0.000300 NO + Displacement 0.033542 0.001200 NO + Energy change 0.001916 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088456 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2604421830 -0.2629213780 -0.0611120520 + 2 C -0.0226258339 0.5458943330 -0.0022000014 + 3 N -1.2503084525 -0.2437378961 -0.1048317132 + 4 H 2.1395084625 0.3784328503 -0.0059968630 + 5 H 1.3157212362 -0.8223629582 -0.9960204757 + 6 H 1.3002470382 -0.9751919029 0.7629467739 + 7 H -0.0510134226 1.3427271782 -0.7501564833 + 8 H -0.0674175686 1.0929119269 0.9415208137 + 9 H -1.1113098387 -1.1312949084 -0.5663260148 + 10 H -1.7092469504 -0.3760597121 0.7825337564 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9647819601 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517866 + N ( 3) 2.511205 1.463303 + H ( 4) 1.089555 2.168613 3.447858 + H ( 5) 1.090910 2.156613 2.777325 1.760876 + H ( 6) 1.089948 2.156188 2.791666 1.768597 1.765662 + H ( 7) 2.184675 1.093246 2.090843 2.506396 2.572164 3.080282 + H ( 8) 2.146338 1.091716 2.068989 2.505752 3.055391 2.485850 + H ( 9) 2.575756 2.077603 1.009978 3.627818 2.484060 2.758068 + H ( 10) 3.089270 2.076174 1.007746 4.000495 3.537354 3.068615 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.710102 + H ( 9) 2.697927 2.882778 + H ( 10) 2.837800 2.208791 1.657508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17739 function pairs ( 22212 Cartesian) + Smallest overlap matrix eigenvalue = 7.63E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0866233125 3.49E-02 + 2 -134.9348834776 1.34E-02 + 3 -135.0977459910 3.97E-03 + 4 -135.1190853305 2.88E-03 + 5 -135.1488423766 2.74E-04 + 6 -135.1491111417 5.97E-05 + 7 -135.1491262484 9.50E-06 + 8 -135.1491266492 2.91E-06 + 9 -135.1491266821 8.50E-07 + 10 -135.1491266854 1.91E-07 + 11 -135.1491266856 3.68E-08 + 12 -135.1491266856 6.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 26.55 s + SCF energy in the final basis set = -135.1491266856 + Total energy in the final basis set = -135.1491266856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.979 -0.824 -0.694 -0.567 -0.509 + -0.497 -0.454 -0.424 -0.399 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.228 + 0.256 0.293 0.306 0.355 0.363 0.375 0.450 0.463 + 0.475 0.477 0.503 0.505 0.526 0.535 0.559 0.589 + 0.592 0.615 0.624 0.655 0.739 0.805 0.821 0.861 + 0.895 0.984 0.990 1.015 1.030 1.054 1.087 1.119 + 1.128 1.134 1.159 1.181 1.211 1.220 1.262 1.277 + 1.313 1.326 1.361 1.382 1.410 1.434 1.465 1.520 + 1.540 1.565 1.607 1.633 1.695 1.743 1.841 1.858 + 2.230 2.293 2.322 2.363 2.413 2.433 2.525 2.539 + 2.561 2.647 2.654 2.691 2.786 2.802 2.822 2.848 + 2.872 2.917 2.942 2.988 3.004 3.065 3.079 3.089 + 3.096 3.116 3.141 3.163 3.212 3.243 3.263 3.288 + 3.318 3.365 3.384 3.395 3.429 3.440 3.456 3.502 + 3.512 3.525 3.539 3.581 3.654 3.683 3.709 3.746 + 3.764 3.774 3.809 3.818 3.847 3.894 3.935 3.959 + 3.973 3.987 4.005 4.018 4.042 4.065 4.094 4.116 + 4.179 4.192 4.210 4.226 4.264 4.305 4.320 4.351 + 4.408 4.441 4.474 4.684 4.699 4.731 4.771 4.781 + 4.828 4.844 4.913 4.920 5.013 5.027 5.131 5.154 + 5.182 5.261 5.272 5.311 5.315 5.378 5.394 5.454 + 5.504 5.532 5.690 5.768 5.788 5.799 5.836 5.912 + 5.976 6.107 6.165 6.698 11.885 12.890 13.505 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.979 -0.824 -0.694 -0.567 -0.509 + -0.497 -0.454 -0.424 -0.399 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.151 0.162 0.168 0.228 + 0.256 0.293 0.306 0.355 0.363 0.375 0.450 0.463 + 0.475 0.477 0.503 0.505 0.526 0.535 0.559 0.589 + 0.592 0.615 0.624 0.655 0.739 0.805 0.821 0.861 + 0.895 0.984 0.990 1.015 1.030 1.054 1.087 1.119 + 1.128 1.134 1.159 1.181 1.211 1.220 1.262 1.277 + 1.313 1.326 1.361 1.382 1.410 1.434 1.465 1.520 + 1.540 1.565 1.607 1.633 1.695 1.743 1.841 1.858 + 2.230 2.293 2.322 2.363 2.413 2.433 2.525 2.539 + 2.561 2.647 2.654 2.691 2.786 2.802 2.822 2.848 + 2.872 2.917 2.942 2.988 3.004 3.065 3.079 3.089 + 3.096 3.116 3.141 3.163 3.212 3.243 3.263 3.288 + 3.318 3.365 3.384 3.395 3.429 3.440 3.456 3.502 + 3.512 3.525 3.539 3.581 3.654 3.683 3.709 3.746 + 3.764 3.774 3.809 3.818 3.847 3.894 3.935 3.959 + 3.973 3.987 4.005 4.018 4.042 4.065 4.094 4.116 + 4.179 4.192 4.210 4.226 4.264 4.305 4.320 4.351 + 4.408 4.441 4.474 4.684 4.699 4.731 4.771 4.781 + 4.828 4.844 4.913 4.920 5.013 5.027 5.131 5.154 + 5.182 5.261 5.272 5.311 5.315 5.378 5.394 5.454 + 5.504 5.532 5.690 5.768 5.788 5.799 5.836 5.912 + 5.976 6.107 6.165 6.698 11.885 12.890 13.505 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322605 0.000000 + 2 C -0.096834 0.000000 + 3 N -0.439568 0.000000 + 4 H 0.099522 0.000000 + 5 H 0.100574 0.000000 + 6 H 0.105203 0.000000 + 7 H 0.099469 0.000000 + 8 H 0.095731 0.000000 + 9 H 0.177015 0.000000 + 10 H 0.181492 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6743 Y -0.6194 Z 0.7478 + Tot 1.1822 + Quadrupole Moments (Debye-Ang) + XX -22.7356 XY 1.5380 YY -19.8955 + XZ -1.9492 YZ 0.6596 ZZ -20.1792 + Octopole Moments (Debye-Ang^2) + XXX -0.9222 XXY -1.4000 XYY -2.6956 + YYY -0.6243 XXZ 5.1124 XYZ -0.4009 + YYZ -0.1131 XZZ -2.3416 YZZ -0.6254 + ZZZ 3.3630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -186.2985 XXXY 7.2745 XXYY -38.9888 + XYYY 2.9798 YYYY -62.1250 XXXZ -7.2323 + XXYZ -0.3705 XYYZ 1.4300 YYYZ -0.5182 + XXZZ -35.5718 XYZZ 0.4028 YYZZ -15.2881 + XZZZ -1.1263 YZZZ -0.8483 ZZZZ -38.4833 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000033 0.0084297 0.0012327 -0.0000733 0.0000090 0.0000038 + 2 -0.0002026 -0.0058694 -0.0042868 0.0000452 0.0001827 -0.0000749 + 3 0.0020026 -0.0072395 0.0041464 0.0001577 -0.0000539 -0.0000408 + 7 8 9 10 + 1 -0.0046572 -0.0016629 -0.0003325 -0.0029462 + 2 0.0041812 0.0018575 0.0001714 0.0039956 + 3 0.0050131 -0.0013986 -0.0024180 -0.0001692 + Max gradient component = 8.430E-03 + RMS gradient = 3.174E-03 + Gradient time: CPU 6.05 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2604421830 -0.2629213780 -0.0611120520 + 2 C -0.0226258339 0.5458943330 -0.0022000014 + 3 N -1.2503084525 -0.2437378961 -0.1048317132 + 4 H 2.1395084625 0.3784328503 -0.0059968630 + 5 H 1.3157212362 -0.8223629582 -0.9960204757 + 6 H 1.3002470382 -0.9751919029 0.7629467739 + 7 H -0.0510134226 1.3427271782 -0.7501564833 + 8 H -0.0674175686 1.0929119269 0.9415208137 + 9 H -1.1113098387 -1.1312949084 -0.5663260148 + 10 H -1.7092469504 -0.3760597121 0.7825337564 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149126686 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952385 0.036318 0.045015 0.069225 0.076479 0.082681 + 0.083649 0.107260 0.137753 0.159949 0.160000 0.165837 + 0.227307 0.322526 0.344709 0.347106 0.347778 0.348366 + 0.349534 0.384499 0.457233 0.462274 1.059743 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000009 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064791 + Step Taken. Stepsize is 0.126805 + + Maximum Tolerance Cnvgd? + Gradient 0.002748 0.000300 NO + Displacement 0.055401 0.001200 NO + Energy change -0.000544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.128944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2504101244 -0.2592454669 -0.0657491422 + 2 C -0.0315195447 0.5520924869 0.0046530849 + 3 N -1.2452707594 -0.2486760195 -0.1106078918 + 4 H 2.1318672647 0.3789302618 -0.0088592865 + 5 H 1.3017817196 -0.8123712590 -1.0046552704 + 6 H 1.2913735502 -0.9779001084 0.7527398485 + 7 H -0.0266351661 1.3396170275 -0.7545875890 + 8 H -0.0649533962 1.0871080711 0.9562692487 + 9 H -1.0796126138 -1.1475503210 -0.5361736655 + 10 H -1.7234443256 -0.3636071398 0.7673284038 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1289892707 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518739 + N ( 3) 2.496106 1.458666 + H ( 4) 1.089712 2.170348 3.436467 + H ( 5) 1.090932 2.158276 2.757635 1.760639 + H ( 6) 1.089985 2.156515 2.776995 1.768460 1.765204 + H ( 7) 2.159098 1.093922 2.102964 2.477532 2.541314 3.062690 + H ( 8) 2.141815 1.092215 2.077425 2.501801 3.053066 2.478973 + H ( 9) 2.537595 2.068763 1.008228 3.594691 2.450073 2.704007 + H ( 10) 3.090100 2.069490 1.006296 4.002156 3.534587 3.076800 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.729815 + H ( 9) 2.709699 2.872389 + H ( 10) 2.845411 2.211530 1.651728 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0953288723 3.50E-02 + 2 -134.9357372038 1.34E-02 + 3 -135.0982176658 3.96E-03 + 4 -135.1195222408 2.88E-03 + 5 -135.1492489359 2.70E-04 + 6 -135.1495090518 5.98E-05 + 7 -135.1495241757 9.49E-06 + 8 -135.1495245777 2.76E-06 + 9 -135.1495246074 8.40E-07 + 10 -135.1495246106 1.96E-07 + 11 -135.1495246108 3.59E-08 + 12 -135.1495246108 5.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 26.04 s + SCF energy in the final basis set = -135.1495246108 + Total energy in the final basis set = -135.1495246108 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.524 -0.981 -0.824 -0.693 -0.568 -0.511 + -0.499 -0.452 -0.423 -0.401 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.151 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.364 0.376 0.450 0.463 + 0.474 0.477 0.503 0.505 0.526 0.535 0.559 0.586 + 0.593 0.616 0.623 0.656 0.736 0.805 0.826 0.864 + 0.895 0.986 0.992 1.014 1.029 1.055 1.089 1.123 + 1.127 1.137 1.156 1.178 1.210 1.223 1.257 1.278 + 1.311 1.324 1.360 1.380 1.410 1.434 1.470 1.522 + 1.540 1.563 1.608 1.632 1.696 1.748 1.848 1.856 + 2.229 2.296 2.325 2.368 2.417 2.437 2.516 2.545 + 2.563 2.643 2.649 2.696 2.789 2.800 2.824 2.852 + 2.875 2.919 2.943 2.990 3.005 3.069 3.081 3.093 + 3.097 3.117 3.134 3.161 3.211 3.241 3.265 3.288 + 3.319 3.361 3.382 3.402 3.427 3.447 3.459 3.498 + 3.517 3.525 3.540 3.583 3.654 3.685 3.718 3.749 + 3.762 3.775 3.815 3.826 3.849 3.892 3.931 3.954 + 3.975 3.982 4.004 4.022 4.039 4.068 4.094 4.113 + 4.182 4.206 4.215 4.229 4.259 4.302 4.320 4.358 + 4.413 4.448 4.476 4.677 4.705 4.741 4.780 4.789 + 4.825 4.846 4.893 4.930 4.997 5.024 5.144 5.157 + 5.192 5.268 5.278 5.314 5.319 5.380 5.400 5.462 + 5.499 5.535 5.691 5.768 5.798 5.804 5.834 5.915 + 5.976 6.113 6.168 6.706 11.884 12.957 13.519 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.524 -0.981 -0.824 -0.693 -0.568 -0.511 + -0.499 -0.452 -0.423 -0.401 -0.294 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.151 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.364 0.376 0.450 0.463 + 0.474 0.477 0.503 0.505 0.526 0.535 0.559 0.586 + 0.593 0.616 0.623 0.656 0.736 0.805 0.826 0.864 + 0.895 0.986 0.992 1.014 1.029 1.055 1.089 1.123 + 1.127 1.137 1.156 1.178 1.210 1.223 1.257 1.278 + 1.311 1.324 1.360 1.380 1.410 1.434 1.470 1.522 + 1.540 1.563 1.608 1.632 1.696 1.748 1.848 1.856 + 2.229 2.296 2.325 2.368 2.417 2.437 2.516 2.545 + 2.563 2.643 2.649 2.696 2.789 2.800 2.824 2.852 + 2.875 2.919 2.943 2.990 3.005 3.069 3.081 3.093 + 3.097 3.117 3.134 3.161 3.211 3.241 3.265 3.288 + 3.319 3.361 3.382 3.402 3.427 3.447 3.459 3.498 + 3.517 3.525 3.540 3.583 3.654 3.685 3.718 3.749 + 3.762 3.775 3.815 3.826 3.849 3.892 3.931 3.954 + 3.975 3.982 4.004 4.022 4.039 4.068 4.094 4.113 + 4.182 4.206 4.215 4.229 4.259 4.302 4.320 4.358 + 4.413 4.448 4.476 4.677 4.705 4.741 4.780 4.789 + 4.825 4.846 4.893 4.930 4.997 5.024 5.144 5.157 + 5.192 5.268 5.278 5.314 5.319 5.380 5.400 5.462 + 5.499 5.535 5.691 5.768 5.798 5.804 5.834 5.915 + 5.976 6.113 6.168 6.706 11.884 12.957 13.519 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325884 0.000000 + 2 C -0.092833 0.000000 + 3 N -0.435364 0.000000 + 4 H 0.099448 0.000000 + 5 H 0.101151 0.000000 + 6 H 0.104784 0.000000 + 7 H 0.095654 0.000000 + 8 H 0.095702 0.000000 + 9 H 0.176719 0.000000 + 10 H 0.180624 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6638 Y -0.6093 Z 0.7943 + Tot 1.2012 + Quadrupole Moments (Debye-Ang) + XX -22.7063 XY 1.4964 YY -19.8917 + XZ -2.0734 YZ 0.6366 ZZ -20.2610 + Octopole Moments (Debye-Ang^2) + XXX -1.0461 XXY -1.2201 XYY -2.6095 + YYY -0.8951 XXZ 5.3105 XYZ -0.3545 + YYZ -0.0633 XZZ -2.1104 YZZ -0.5138 + ZZZ 3.4657 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.9931 XXXY 6.7288 XXYY -38.8253 + XYYY 2.9375 YYYY -62.3698 XXXZ -7.4617 + XXYZ -0.4946 XYYZ 1.3693 YYYZ -0.6359 + XXZZ -35.5210 XYZZ 0.2643 YYZZ -15.3980 + XZZZ -1.0983 YZZZ -0.9751 ZZZZ -38.5766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010441 0.0013083 0.0032204 0.0000114 0.0002595 -0.0002882 + 2 0.0005505 -0.0039261 -0.0052507 0.0000628 0.0000321 0.0001788 + 3 0.0002361 -0.0051821 0.0046366 0.0001797 0.0000627 -0.0000872 + 7 8 9 10 + 1 -0.0008232 -0.0004232 -0.0004415 -0.0017792 + 2 0.0026977 0.0008976 0.0013272 0.0034301 + 3 0.0027835 0.0002622 -0.0014890 -0.0014025 + Max gradient component = 5.251E-03 + RMS gradient = 2.183E-03 + Gradient time: CPU 6.08 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2504101244 -0.2592454669 -0.0657491422 + 2 C -0.0315195447 0.5520924869 0.0046530849 + 3 N -1.2452707594 -0.2486760195 -0.1106078918 + 4 H 2.1318672647 0.3789302618 -0.0088592865 + 5 H 1.3017817196 -0.8123712590 -1.0046552704 + 6 H 1.2913735502 -0.9779001084 0.7527398485 + 7 H -0.0266351661 1.3396170275 -0.7545875890 + 8 H -0.0649533962 1.0871080711 0.9562692487 + 9 H -1.0796126138 -1.1475503210 -0.5361736655 + 10 H -1.7234443256 -0.3636071398 0.7673284038 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149524611 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937116 0.022485 0.045012 0.069568 0.078373 0.082724 + 0.083667 0.115491 0.142600 0.159967 0.160000 0.160900 + 0.167822 0.230543 0.329080 0.344761 0.347106 0.347781 + 0.348466 0.356475 0.385244 0.458891 0.468161 1.086399 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000077 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00014799 + Step Taken. Stepsize is 0.074454 + + Maximum Tolerance Cnvgd? + Gradient 0.001649 0.000300 NO + Displacement 0.045865 0.001200 NO + Energy change -0.000398 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.068106 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2482592794 -0.2584518247 -0.0666879110 + 2 C -0.0343294996 0.5555937323 0.0093708324 + 3 N -1.2454968211 -0.2484000856 -0.1173462326 + 4 H 2.1306602496 0.3783460336 -0.0105919534 + 5 H 1.2942165651 -0.8065728136 -1.0088886888 + 6 H 1.2928508287 -0.9819569232 0.7477417968 + 7 H -0.0207636738 1.3375034842 -0.7557005558 + 8 H -0.0637039489 1.0847552902 0.9633867384 + 9 H -1.0639880735 -1.1563332870 -0.5174635540 + 10 H -1.7337080529 -0.3560860734 0.7565372686 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1198369119 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521016 + N ( 3) 2.494291 1.459243 + H ( 4) 1.089628 2.172325 3.435498 + H ( 5) 1.091005 2.158097 2.748918 1.760758 + H ( 6) 1.090295 2.161171 2.780232 1.768451 1.765365 + H ( 7) 2.152262 1.094030 2.102988 2.470586 2.527912 3.060362 + H ( 8) 2.141613 1.091339 2.083728 2.502575 3.051383 2.481540 + H ( 9) 2.521087 2.066022 1.008654 3.580215 2.434124 2.680642 + H ( 10) 3.095054 2.068165 1.006786 4.007645 3.533836 3.090607 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738099 + H ( 9) 2.713724 2.866350 + H ( 10) 2.844167 2.215338 1.646815 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0929964103 3.49E-02 + 2 -134.9355366353 1.34E-02 + 3 -135.0983284319 3.96E-03 + 4 -135.1196343249 2.88E-03 + 5 -135.1493516289 2.71E-04 + 6 -135.1496158477 5.97E-05 + 7 -135.1496309364 9.53E-06 + 8 -135.1496313428 2.74E-06 + 9 -135.1496313718 8.40E-07 + 10 -135.1496313750 2.00E-07 + 11 -135.1496313752 3.55E-08 + 12 -135.1496313752 5.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 26.07 s + SCF energy in the final basis set = -135.1496313752 + Total energy in the final basis set = -135.1496313752 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.981 -0.824 -0.693 -0.567 -0.510 + -0.500 -0.451 -0.423 -0.402 -0.295 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.363 0.376 0.450 0.463 + 0.474 0.477 0.502 0.505 0.525 0.535 0.559 0.584 + 0.594 0.615 0.623 0.656 0.734 0.805 0.827 0.865 + 0.896 0.984 0.993 1.015 1.029 1.054 1.090 1.123 + 1.127 1.138 1.155 1.176 1.209 1.225 1.256 1.279 + 1.308 1.324 1.361 1.380 1.409 1.434 1.470 1.522 + 1.541 1.562 1.609 1.632 1.696 1.751 1.850 1.855 + 2.227 2.295 2.325 2.367 2.417 2.438 2.511 2.547 + 2.566 2.640 2.647 2.697 2.790 2.798 2.825 2.851 + 2.876 2.919 2.942 2.990 3.006 3.072 3.081 3.093 + 3.097 3.117 3.132 3.160 3.210 3.240 3.266 3.289 + 3.319 3.358 3.381 3.404 3.427 3.446 3.460 3.493 + 3.518 3.525 3.537 3.583 3.651 3.684 3.720 3.749 + 3.760 3.774 3.813 3.831 3.851 3.890 3.929 3.949 + 3.977 3.979 4.003 4.023 4.037 4.067 4.092 4.113 + 4.181 4.211 4.216 4.230 4.253 4.300 4.318 4.358 + 4.413 4.450 4.478 4.674 4.709 4.743 4.782 4.793 + 4.823 4.845 4.886 4.935 4.990 5.026 5.149 5.160 + 5.195 5.270 5.278 5.314 5.320 5.377 5.399 5.463 + 5.495 5.538 5.684 5.765 5.797 5.804 5.833 5.911 + 5.972 6.106 6.165 6.711 11.872 12.959 13.503 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.981 -0.824 -0.693 -0.567 -0.510 + -0.500 -0.451 -0.423 -0.402 -0.295 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.162 0.167 0.229 + 0.255 0.292 0.308 0.356 0.363 0.376 0.450 0.463 + 0.474 0.477 0.502 0.505 0.525 0.535 0.559 0.584 + 0.594 0.615 0.623 0.656 0.734 0.805 0.827 0.865 + 0.896 0.984 0.993 1.015 1.029 1.054 1.090 1.123 + 1.127 1.138 1.155 1.176 1.209 1.225 1.256 1.279 + 1.308 1.324 1.361 1.380 1.409 1.434 1.470 1.522 + 1.541 1.562 1.609 1.632 1.696 1.751 1.850 1.855 + 2.227 2.295 2.325 2.367 2.417 2.438 2.511 2.547 + 2.566 2.640 2.647 2.697 2.790 2.798 2.825 2.851 + 2.876 2.919 2.942 2.990 3.006 3.072 3.081 3.093 + 3.097 3.117 3.132 3.160 3.210 3.240 3.266 3.289 + 3.319 3.358 3.381 3.404 3.427 3.446 3.460 3.493 + 3.518 3.525 3.537 3.583 3.651 3.684 3.720 3.749 + 3.760 3.774 3.813 3.831 3.851 3.890 3.929 3.949 + 3.977 3.979 4.003 4.023 4.037 4.067 4.092 4.113 + 4.181 4.211 4.216 4.230 4.253 4.300 4.318 4.358 + 4.413 4.450 4.478 4.674 4.709 4.743 4.782 4.793 + 4.823 4.845 4.886 4.935 4.990 5.026 5.149 5.160 + 5.195 5.270 5.278 5.314 5.320 5.377 5.399 5.463 + 5.495 5.538 5.684 5.765 5.797 5.804 5.833 5.911 + 5.972 6.106 6.165 6.711 11.872 12.959 13.503 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328000 0.000000 + 2 C -0.092444 0.000000 + 3 N -0.432972 0.000000 + 4 H 0.099984 0.000000 + 5 H 0.101717 0.000000 + 6 H 0.104937 0.000000 + 7 H 0.094915 0.000000 + 8 H 0.096276 0.000000 + 9 H 0.176063 0.000000 + 10 H 0.179523 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6733 Y -0.6046 Z 0.8287 + Tot 1.2270 + Quadrupole Moments (Debye-Ang) + XX -22.6941 XY 1.4618 YY -19.8792 + XZ -2.1404 YZ 0.6102 ZZ -20.3275 + Octopole Moments (Debye-Ang^2) + XXX -1.0571 XXY -1.1372 XYY -2.5692 + YYY -1.0469 XXZ 5.4467 XYZ -0.3279 + YYZ -0.0134 XZZ -1.9589 YZZ -0.4527 + ZZZ 3.5386 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.4371 XXXY 6.5594 XXYY -38.8469 + XYYY 2.9700 YYYY -62.4502 XXXZ -7.7178 + XXYZ -0.5819 XYYZ 1.3083 YYYZ -0.7413 + XXZZ -35.6583 XYZZ 0.2011 YYZZ -15.4546 + XZZZ -1.2100 YZZZ -1.0661 ZZZZ -38.6430 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003931 -0.0010096 0.0032699 0.0000240 0.0001411 -0.0001281 + 2 0.0004270 -0.0019735 -0.0044080 0.0000231 0.0000265 0.0000093 + 3 -0.0000456 -0.0033137 0.0036836 0.0001740 0.0000016 -0.0000382 + 7 8 9 10 + 1 -0.0001223 0.0001831 -0.0003950 -0.0015700 + 2 0.0018615 0.0002606 0.0009754 0.0027982 + 3 0.0016541 0.0003661 -0.0011358 -0.0013461 + Max gradient component = 4.408E-03 + RMS gradient = 1.643E-03 + Gradient time: CPU 6.14 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2482592794 -0.2584518247 -0.0666879110 + 2 C -0.0343294996 0.5555937323 0.0093708324 + 3 N -1.2454968211 -0.2484000856 -0.1173462326 + 4 H 2.1306602496 0.3783460336 -0.0105919534 + 5 H 1.2942165651 -0.8065728136 -1.0088886888 + 6 H 1.2928508287 -0.9819569232 0.7477417968 + 7 H -0.0207636738 1.3375034842 -0.7557005558 + 8 H -0.0637039489 1.0847552902 0.9633867384 + 9 H -1.0639880735 -1.1563332870 -0.5174635540 + 10 H -1.7337080529 -0.3560860734 0.7565372686 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149631375 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012683 0.045020 0.071186 0.080050 0.082702 0.083648 + 0.120156 0.139466 0.159882 0.160000 0.160003 0.161729 + 0.165578 0.231244 0.321658 0.345070 0.347130 0.347818 + 0.348314 0.349184 0.387640 0.457818 0.462174 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011651 + Step Taken. Stepsize is 0.082736 + + Maximum Tolerance Cnvgd? + Gradient 0.001366 0.000300 NO + Displacement 0.057969 0.001200 NO + Energy change -0.000107 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.069165 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2470544845 -0.2587175084 -0.0676735636 + 2 C -0.0351198454 0.5584401209 0.0133147676 + 3 N -1.2473157011 -0.2460511391 -0.1270237641 + 4 H 2.1301804913 0.3768371295 -0.0115882675 + 5 H 1.2882098301 -0.8011616251 -1.0133682904 + 6 H 1.2938807686 -0.9870216631 0.7425247553 + 7 H -0.0192092009 1.3364377928 -0.7551010463 + 8 H -0.0650362376 1.0819785351 0.9691784700 + 9 H -1.0479234482 -1.1644305409 -0.4958258667 + 10 H -1.7407242881 -0.3479135687 0.7459205462 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0898864744 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522589 + N ( 3) 2.495108 1.461616 + H ( 4) 1.089489 2.173045 3.436393 + H ( 5) 1.090999 2.157266 2.742744 1.760727 + H ( 6) 1.090432 2.164819 2.786186 1.768670 1.765711 + H ( 7) 2.149535 1.093616 2.099285 2.468506 2.519003 3.060319 + H ( 8) 2.143388 1.090258 2.088805 2.505615 3.050899 2.485717 + H ( 9) 2.504107 2.062348 1.009551 3.565156 2.420193 2.655002 + H ( 10) 3.097856 2.065738 1.007899 4.010360 3.531993 3.101177 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743557 + H ( 9) 2.716582 2.856337 + H ( 10) 2.837908 2.214129 1.639697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.09E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0894938413 3.49E-02 + 2 -134.9351586379 1.34E-02 + 3 -135.0984180236 3.96E-03 + 4 -135.1197272939 2.88E-03 + 5 -135.1494186937 2.75E-04 + 6 -135.1496909953 5.97E-05 + 7 -135.1497060651 9.63E-06 + 8 -135.1497064805 2.75E-06 + 9 -135.1497065099 8.44E-07 + 10 -135.1497065131 2.04E-07 + 11 -135.1497065132 3.50E-08 + 12 -135.1497065132 5.59E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.60 s + SCF energy in the final basis set = -135.1497065132 + Total energy in the final basis set = -135.1497065132 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.824 -0.693 -0.566 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.296 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.449 0.464 + 0.474 0.477 0.502 0.505 0.524 0.535 0.559 0.582 + 0.595 0.614 0.622 0.656 0.732 0.803 0.828 0.866 + 0.897 0.983 0.995 1.016 1.029 1.053 1.091 1.122 + 1.126 1.138 1.154 1.173 1.208 1.227 1.256 1.281 + 1.305 1.324 1.361 1.381 1.406 1.433 1.470 1.521 + 1.540 1.562 1.610 1.633 1.694 1.753 1.850 1.855 + 2.226 2.294 2.325 2.364 2.415 2.438 2.505 2.547 + 2.569 2.638 2.646 2.697 2.791 2.796 2.826 2.849 + 2.877 2.918 2.942 2.990 3.006 3.075 3.079 3.093 + 3.098 3.117 3.131 3.160 3.209 3.239 3.267 3.292 + 3.319 3.356 3.380 3.404 3.426 3.441 3.462 3.488 + 3.518 3.526 3.534 3.583 3.647 3.682 3.718 3.749 + 3.759 3.773 3.810 3.834 3.853 3.887 3.929 3.947 + 3.975 3.980 4.003 4.025 4.032 4.065 4.089 4.113 + 4.178 4.214 4.218 4.231 4.245 4.301 4.314 4.356 + 4.414 4.452 4.480 4.671 4.715 4.742 4.784 4.798 + 4.824 4.843 4.882 4.941 4.986 5.030 5.153 5.167 + 5.199 5.272 5.279 5.313 5.319 5.374 5.395 5.462 + 5.491 5.543 5.674 5.761 5.791 5.803 5.834 5.904 + 5.964 6.094 6.162 6.717 11.858 12.942 13.490 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.824 -0.693 -0.566 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.296 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.449 0.464 + 0.474 0.477 0.502 0.505 0.524 0.535 0.559 0.582 + 0.595 0.614 0.622 0.656 0.732 0.803 0.828 0.866 + 0.897 0.983 0.995 1.016 1.029 1.053 1.091 1.122 + 1.126 1.138 1.154 1.173 1.208 1.227 1.256 1.281 + 1.305 1.324 1.361 1.381 1.406 1.433 1.470 1.521 + 1.540 1.562 1.610 1.633 1.694 1.753 1.850 1.855 + 2.226 2.294 2.325 2.364 2.415 2.438 2.505 2.547 + 2.569 2.638 2.646 2.697 2.791 2.796 2.826 2.849 + 2.877 2.918 2.942 2.990 3.006 3.075 3.079 3.093 + 3.098 3.117 3.131 3.160 3.209 3.239 3.267 3.292 + 3.319 3.356 3.380 3.404 3.426 3.441 3.462 3.488 + 3.518 3.526 3.534 3.583 3.647 3.682 3.718 3.749 + 3.759 3.773 3.810 3.834 3.853 3.887 3.929 3.947 + 3.975 3.980 4.003 4.025 4.032 4.065 4.089 4.113 + 4.178 4.214 4.218 4.231 4.245 4.301 4.314 4.356 + 4.414 4.452 4.480 4.671 4.715 4.742 4.784 4.798 + 4.824 4.843 4.882 4.941 4.986 5.030 5.153 5.167 + 5.199 5.272 5.279 5.313 5.319 5.374 5.395 5.462 + 5.491 5.543 5.674 5.761 5.791 5.803 5.834 5.904 + 5.964 6.094 6.162 6.717 11.858 12.942 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330071 0.000000 + 2 C -0.093080 0.000000 + 3 N -0.429645 0.000000 + 4 H 0.100775 0.000000 + 5 H 0.102608 0.000000 + 6 H 0.105210 0.000000 + 7 H 0.095028 0.000000 + 8 H 0.096679 0.000000 + 9 H 0.174766 0.000000 + 10 H 0.177730 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7006 Y -0.6002 Z 0.8721 + Tot 1.2695 + Quadrupole Moments (Debye-Ang) + XX -22.7102 XY 1.4120 YY -19.8589 + XZ -2.2166 YZ 0.5687 ZZ -20.4038 + Octopole Moments (Debye-Ang^2) + XXX -0.9475 XXY -1.0427 XYY -2.5277 + YYY -1.1794 XXZ 5.5969 XYZ -0.2896 + YYZ 0.0654 XZZ -1.7902 YZZ -0.3941 + ZZZ 3.6680 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.2432 XXXY 6.4375 XXYY -38.9039 + XYYY 3.0310 YYYY -62.4598 XXXZ -8.0173 + XXYZ -0.6698 XYYZ 1.2162 YYYZ -0.8815 + XXZZ -35.8572 XYZZ 0.1423 YYZZ -15.5129 + XZZZ -1.4001 YZZZ -1.1694 ZZZZ -38.7163 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003320 -0.0014199 0.0025734 -0.0000283 0.0000199 -0.0000129 + 2 0.0000086 -0.0004286 -0.0028430 0.0000324 0.0000781 -0.0001049 + 3 -0.0000871 -0.0014371 0.0020452 0.0001159 -0.0000529 -0.0000542 + 7 8 9 10 + 1 -0.0002870 0.0002869 -0.0001201 -0.0013441 + 2 0.0010202 -0.0003034 0.0004347 0.0021060 + 3 0.0008952 0.0001522 -0.0006353 -0.0009420 + Max gradient component = 2.843E-03 + RMS gradient = 1.051E-03 + Gradient time: CPU 6.12 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2470544845 -0.2587175084 -0.0676735636 + 2 C -0.0351198454 0.5584401209 0.0133147676 + 3 N -1.2473157011 -0.2460511391 -0.1270237641 + 4 H 2.1301804913 0.3768371295 -0.0115882675 + 5 H 1.2882098301 -0.8011616251 -1.0133682904 + 6 H 1.2938807686 -0.9870216631 0.7425247553 + 7 H -0.0192092009 1.3364377928 -0.7551010463 + 8 H -0.0650362376 1.0819785351 0.9691784700 + 9 H -1.0479234482 -1.1644305409 -0.4958258667 + 10 H -1.7407242881 -0.3479135687 0.7459205462 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149706513 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010840 0.045035 0.071275 0.077236 0.082957 0.083633 + 0.106370 0.137478 0.159861 0.160000 0.160189 0.162130 + 0.164700 0.227575 0.321774 0.344615 0.347072 0.347684 + 0.348312 0.348532 0.390057 0.456855 0.460765 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003802 + Step Taken. Stepsize is 0.040060 + + Maximum Tolerance Cnvgd? + Gradient 0.000906 0.000300 NO + Displacement 0.029106 0.001200 NO + Energy change -0.000075 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.027802 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2469266339 -0.2592025190 -0.0682826699 + 2 C -0.0341506614 0.5589998615 0.0135284542 + 3 N -1.2495300142 -0.2442153019 -0.1325759585 + 4 H 2.1304888971 0.3756070187 -0.0110863741 + 5 H 1.2875845556 -0.7995742739 -1.0151125798 + 6 H 1.2932322077 -0.9889554746 0.7406297733 + 7 H -0.0206761425 1.3379225460 -0.7535268645 + 8 H -0.0665815987 1.0806732768 0.9701209493 + 9 H -1.0428423105 -1.1676419328 -0.4860995934 + 10 H -1.7404547139 -0.3452156678 0.7427626040 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0593615512 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522270 + N ( 3) 2.497329 1.464120 + H ( 4) 1.089466 2.172534 3.438527 + H ( 5) 1.090936 2.156574 2.743036 1.760570 + H ( 6) 1.090423 2.164899 2.789761 1.768645 1.765936 + H ( 7) 2.151089 1.093287 2.097337 2.470785 2.519696 3.061572 + H ( 8) 2.144494 1.090075 2.090607 2.507390 3.051270 2.486991 + H ( 9) 2.498575 2.061160 1.010156 3.560518 2.417895 2.644624 + H ( 10) 3.096714 2.064185 1.008675 4.009000 3.530664 3.101236 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743343 + H ( 9) 2.719227 2.851067 + H ( 10) 2.833633 2.210589 1.634977 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0870297793 3.49E-02 + 2 -134.9348459249 1.34E-02 + 3 -135.0984235494 3.96E-03 + 4 -135.1197540998 2.88E-03 + 5 -135.1494371871 2.78E-04 + 6 -135.1497152227 5.98E-05 + 7 -135.1497303282 9.73E-06 + 8 -135.1497307511 2.80E-06 + 9 -135.1497307813 8.50E-07 + 10 -135.1497307846 2.05E-07 + 11 -135.1497307847 3.47E-08 + 12 -135.1497307848 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 24.87 s + SCF energy in the final basis set = -135.1497307848 + Total energy in the final basis set = -135.1497307848 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.824 -0.693 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.404 -0.297 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.477 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.802 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.091 1.121 + 1.126 1.137 1.153 1.172 1.208 1.228 1.256 1.282 + 1.305 1.323 1.361 1.383 1.405 1.433 1.469 1.521 + 1.539 1.562 1.610 1.634 1.693 1.753 1.849 1.856 + 2.226 2.293 2.324 2.363 2.414 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.846 + 2.877 2.917 2.943 2.990 3.007 3.077 3.078 3.092 + 3.098 3.117 3.132 3.161 3.209 3.238 3.268 3.294 + 3.318 3.356 3.380 3.404 3.426 3.437 3.463 3.485 + 3.518 3.525 3.533 3.583 3.644 3.680 3.716 3.748 + 3.759 3.773 3.809 3.835 3.852 3.886 3.931 3.946 + 3.975 3.981 4.003 4.026 4.030 4.064 4.088 4.114 + 4.176 4.214 4.218 4.231 4.241 4.304 4.312 4.353 + 4.416 4.452 4.479 4.670 4.717 4.740 4.785 4.800 + 4.825 4.843 4.883 4.944 4.986 5.033 5.153 5.171 + 5.201 5.272 5.280 5.312 5.318 5.373 5.393 5.461 + 5.489 5.546 5.667 5.759 5.787 5.803 5.836 5.900 + 5.958 6.086 6.160 6.721 11.848 12.917 13.487 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.824 -0.693 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.404 -0.297 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.477 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.802 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.091 1.121 + 1.126 1.137 1.153 1.172 1.208 1.228 1.256 1.282 + 1.305 1.323 1.361 1.383 1.405 1.433 1.469 1.521 + 1.539 1.562 1.610 1.634 1.693 1.753 1.849 1.856 + 2.226 2.293 2.324 2.363 2.414 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.846 + 2.877 2.917 2.943 2.990 3.007 3.077 3.078 3.092 + 3.098 3.117 3.132 3.161 3.209 3.238 3.268 3.294 + 3.318 3.356 3.380 3.404 3.426 3.437 3.463 3.485 + 3.518 3.525 3.533 3.583 3.644 3.680 3.716 3.748 + 3.759 3.773 3.809 3.835 3.852 3.886 3.931 3.946 + 3.975 3.981 4.003 4.026 4.030 4.064 4.088 4.114 + 4.176 4.214 4.218 4.231 4.241 4.304 4.312 4.353 + 4.416 4.452 4.479 4.670 4.717 4.740 4.785 4.800 + 4.825 4.843 4.883 4.944 4.986 5.033 5.153 5.171 + 5.201 5.272 5.280 5.312 5.318 5.373 5.393 5.461 + 5.489 5.546 5.667 5.759 5.787 5.803 5.836 5.900 + 5.958 6.086 6.160 6.721 11.848 12.917 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330718 0.000000 + 2 C -0.093825 0.000000 + 3 N -0.427814 0.000000 + 4 H 0.101186 0.000000 + 5 H 0.103154 0.000000 + 6 H 0.105336 0.000000 + 7 H 0.095584 0.000000 + 8 H 0.096622 0.000000 + 9 H 0.173879 0.000000 + 10 H 0.176596 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7244 Y -0.5995 Z 0.8940 + Tot 1.2974 + Quadrupole Moments (Debye-Ang) + XX -22.7412 XY 1.3890 YY -19.8427 + XZ -2.2506 YZ 0.5432 ZZ -20.4386 + Octopole Moments (Debye-Ang^2) + XXX -0.7908 XXY -1.0073 XYY -2.5119 + YYY -1.2135 XXZ 5.6664 XYZ -0.2662 + YYZ 0.1136 XZZ -1.7138 YZZ -0.3772 + ZZZ 3.7670 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.4749 XXXY 6.3996 XXYY -38.9476 + XYYY 3.0579 YYYY -62.4186 XXXZ -8.1561 + XXYZ -0.6991 XYYZ 1.1616 YYYZ -0.9494 + XXZZ -35.9715 XYZZ 0.1187 YYZZ -15.5385 + XZZZ -1.5227 YZZZ -1.2100 ZZZZ -38.7523 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004249 -0.0001764 0.0016391 -0.0000295 -0.0000041 0.0000020 + 2 -0.0001331 -0.0003090 -0.0021044 0.0000390 0.0001315 -0.0001011 + 3 0.0000274 -0.0010395 0.0009954 0.0000835 -0.0000526 -0.0000648 + 7 8 9 10 + 1 -0.0007414 0.0001008 -0.0000168 -0.0011986 + 2 0.0009090 -0.0003211 0.0001522 0.0017371 + 3 0.0009108 0.0000278 -0.0002529 -0.0006352 + Max gradient component = 2.104E-03 + RMS gradient = 7.488E-04 + Gradient time: CPU 6.03 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2469266339 -0.2592025190 -0.0682826699 + 2 C -0.0341506614 0.5589998615 0.0135284542 + 3 N -1.2495300142 -0.2442153019 -0.1325759585 + 4 H 2.1304888971 0.3756070187 -0.0110863741 + 5 H 1.2875845556 -0.7995742739 -1.0151125798 + 6 H 1.2932322077 -0.9889554746 0.7406297733 + 7 H -0.0206761425 1.3379225460 -0.7535268645 + 8 H -0.0665815987 1.0806732768 0.9701209493 + 9 H -1.0428423105 -1.1676419328 -0.4860995934 + 10 H -1.7404547139 -0.3452156678 0.7427626040 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149730785 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011525 0.044839 0.053087 0.074278 0.082748 0.083649 + 0.103530 0.137838 0.159828 0.160030 0.160204 0.161335 + 0.164907 0.227150 0.325562 0.344594 0.347099 0.347932 + 0.348453 0.349758 0.379574 0.456703 0.461004 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000859 + Step Taken. Stepsize is 0.013816 + + Maximum Tolerance Cnvgd? + Gradient 0.000487 0.000300 NO + Displacement 0.007391 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009920 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2466740208 -0.2594828947 -0.0686724325 + 2 C -0.0334025504 0.5587736487 0.0124681786 + 3 N -1.2505917835 -0.2434964843 -0.1341727070 + 4 H 2.1304689797 0.3749515306 -0.0104484368 + 5 H 1.2885266570 -0.8001493163 -1.0152528798 + 6 H 1.2918477985 -0.9888814367 0.7405965174 + 7 H -0.0218341193 1.3398298046 -0.7522916653 + 8 H -0.0673062264 1.0804607954 0.9692723490 + 9 H -1.0424156154 -1.1681244823 -0.4845169189 + 10 H -1.7379703079 -0.3454836320 0.7433757358 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0520445924 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521422 + N ( 3) 2.498176 1.465159 + H ( 4) 1.089491 2.171786 3.439383 + H ( 5) 1.090911 2.156474 2.744683 1.760500 + H ( 6) 1.090403 2.163723 2.790129 1.768444 1.765967 + H ( 7) 2.152731 1.093179 2.097341 2.472596 2.523035 3.062249 + H ( 8) 2.144603 1.090312 2.090602 2.507551 3.051773 2.486316 + H ( 9) 2.497696 2.060893 1.010453 3.559919 2.418756 2.642313 + H ( 10) 3.094337 2.063361 1.008975 4.006507 3.529756 3.097381 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741586 + H ( 9) 2.720868 2.849645 + H ( 10) 2.832389 2.208046 1.633479 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.02E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865619575 3.49E-02 + 2 -134.9347227492 1.34E-02 + 3 -135.0983919591 3.96E-03 + 4 -135.1197481840 2.88E-03 + 5 -135.1494404181 2.79E-04 + 6 -135.1497201882 5.99E-05 + 7 -135.1497353359 9.77E-06 + 8 -135.1497357621 2.82E-06 + 9 -135.1497357928 8.53E-07 + 10 -135.1497357961 2.05E-07 + 11 -135.1497357963 3.46E-08 + 12 -135.1497357963 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.43 s + SCF energy in the final basis set = -135.1497357963 + Total energy in the final basis set = -135.1497357963 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.997 1.016 1.029 1.053 1.090 1.120 + 1.126 1.137 1.153 1.172 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.292 2.324 2.363 2.413 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.845 + 2.876 2.916 2.943 2.990 3.007 3.077 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.679 3.715 3.747 + 3.759 3.773 3.808 3.835 3.852 3.885 3.933 3.947 + 3.975 3.981 4.004 4.026 4.029 4.064 4.088 4.115 + 4.175 4.214 4.218 4.230 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.172 + 5.202 5.272 5.280 5.312 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.845 12.904 13.490 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.422 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.614 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.997 1.016 1.029 1.053 1.090 1.120 + 1.126 1.137 1.153 1.172 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.292 2.324 2.363 2.413 2.439 2.502 2.546 + 2.570 2.638 2.647 2.697 2.790 2.795 2.825 2.845 + 2.876 2.916 2.943 2.990 3.007 3.077 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.679 3.715 3.747 + 3.759 3.773 3.808 3.835 3.852 3.885 3.933 3.947 + 3.975 3.981 4.004 4.026 4.029 4.064 4.088 4.115 + 4.175 4.214 4.218 4.230 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.172 + 5.202 5.272 5.280 5.312 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.845 12.904 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330681 0.000000 + 2 C -0.094101 0.000000 + 3 N -0.427207 0.000000 + 4 H 0.101263 0.000000 + 5 H 0.103307 0.000000 + 6 H 0.105350 0.000000 + 7 H 0.095868 0.000000 + 8 H 0.096422 0.000000 + 9 H 0.173545 0.000000 + 10 H 0.176235 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7360 Y -0.6004 Z 0.8994 + Tot 1.3081 + Quadrupole Moments (Debye-Ang) + XX -22.7640 XY 1.3841 YY -19.8347 + XZ -2.2576 YZ 0.5355 ZZ -20.4452 + Octopole Moments (Debye-Ang^2) + XXX -0.6878 XXY -1.0034 XYY -2.5077 + YYY -1.2058 XXZ 5.6821 XYZ -0.2570 + YYZ 0.1294 XZZ -1.6980 YZZ -0.3813 + ZZZ 3.8131 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.6435 XXXY 6.3919 XXYY -38.9577 + XYYY 3.0617 YYYY -62.3955 XXXZ -8.1784 + XXYZ -0.6986 XYYZ 1.1440 YYYZ -0.9621 + XXZZ -35.9928 XYZZ 0.1160 YYZZ -15.5456 + XZZZ -1.5599 YZZZ -1.2136 ZZZZ -38.7614 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001562 0.0007746 0.0011998 -0.0000236 0.0000370 -0.0000168 + 2 -0.0000763 -0.0007464 -0.0018840 0.0000430 0.0001292 -0.0000637 + 3 0.0000668 -0.0013238 0.0007020 0.0000911 -0.0000348 -0.0000586 + 7 8 9 10 + 1 -0.0009647 -0.0000558 0.0000351 -0.0011419 + 2 0.0010879 -0.0001539 0.0000044 0.0016599 + 3 0.0011543 0.0000273 -0.0001320 -0.0004923 + Max gradient component = 1.884E-03 + RMS gradient = 7.362E-04 + Gradient time: CPU 6.06 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2466740208 -0.2594828947 -0.0686724325 + 2 C -0.0334025504 0.5587736487 0.0124681786 + 3 N -1.2505917835 -0.2434964843 -0.1341727070 + 4 H 2.1304689797 0.3749515306 -0.0104484368 + 5 H 1.2885266570 -0.8001493163 -1.0152528798 + 6 H 1.2918477985 -0.9888814367 0.7405965174 + 7 H -0.0218341193 1.3398298046 -0.7522916653 + 8 H -0.0673062264 1.0804607954 0.9692723490 + 9 H -1.0424156154 -1.1681244823 -0.4845169189 + 10 H -1.7379703079 -0.3454836320 0.7433757358 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735796 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012211 0.038745 0.047957 0.074362 0.082532 0.083649 + 0.108354 0.137889 0.159293 0.160011 0.160032 0.160707 + 0.164867 0.227970 0.321549 0.344802 0.347108 0.347748 + 0.348302 0.349081 0.373315 0.457112 0.461126 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004349 + + Maximum Tolerance Cnvgd? + Gradient 0.000102 0.000300 YES + Displacement 0.001972 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004203 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0532976155 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521116 + N ( 3) 2.498224 1.465223 + H ( 4) 1.089513 2.171635 3.439498 + H ( 5) 1.090910 2.156588 2.745297 1.760524 + H ( 6) 1.090412 2.163194 2.789864 1.768292 1.765946 + H ( 7) 2.153115 1.093199 2.097814 2.472892 2.524502 3.062272 + H ( 8) 2.144323 1.090456 2.090494 2.507266 3.051855 2.485543 + H ( 9) 2.498003 2.060859 1.010462 3.560239 2.419242 2.642843 + H ( 10) 3.093510 2.063239 1.008976 4.005748 3.529472 3.095797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740835 + H ( 9) 2.721349 2.849792 + H ( 10) 2.832647 2.207702 1.633446 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.03E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0867299092 3.49E-02 + 2 -134.9347124023 1.34E-02 + 3 -135.0983784475 3.96E-03 + 4 -135.1197446583 2.88E-03 + 5 -135.1494410747 2.79E-04 + 6 -135.1497206411 6.00E-05 + 7 -135.1497358026 9.78E-06 + 8 -135.1497362291 2.83E-06 + 9 -135.1497362600 8.54E-07 + 10 -135.1497362633 2.05E-07 + 11 -135.1497362634 3.46E-08 + 12 -135.1497362635 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.56 s + SCF energy in the final basis set = -135.1497362635 + Total energy in the final basis set = -135.1497362635 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330584 0.000000 + 2 C -0.094091 0.000000 + 3 N -0.427179 0.000000 + 4 H 0.101242 0.000000 + 5 H 0.103283 0.000000 + 6 H 0.105332 0.000000 + 7 H 0.095880 0.000000 + 8 H 0.096343 0.000000 + 9 H 0.173529 0.000000 + 10 H 0.176245 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7375 Y -0.6011 Z 0.8988 + Tot 1.3089 + Quadrupole Moments (Debye-Ang) + XX -22.7691 XY 1.3858 YY -19.8336 + XZ -2.2559 YZ 0.5357 ZZ -20.4437 + Octopole Moments (Debye-Ang^2) + XXX -0.6634 XXY -1.0071 XYY -2.5072 + YYY -1.1980 XXZ 5.6804 XYZ -0.2559 + YYZ 0.1295 XZZ -1.7005 YZZ -0.3859 + ZZZ 3.8208 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.6792 XXXY 6.3921 XXYY -38.9561 + XYYY 3.0589 YYYY -62.3918 XXXZ -8.1707 + XXYZ -0.6952 XYYZ 1.1431 YYYZ -0.9581 + XXZZ -35.9867 XYZZ 0.1180 YYZZ -15.5453 + XZZZ -1.5584 YZZZ -1.2098 ZZZZ -38.7613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000219 0.0009407 0.0011377 -0.0000082 0.0000572 -0.0000234 + 2 0.0000004 -0.0009777 -0.0019229 0.0000372 0.0001155 -0.0000476 + 3 0.0000496 -0.0015190 0.0007386 0.0001068 -0.0000257 -0.0000447 + 7 8 9 10 + 1 -0.0009627 -0.0000661 0.0000389 -0.0011360 + 2 0.0011959 -0.0000731 0.0000013 0.0016709 + 3 0.0012573 0.0000516 -0.0001233 -0.0004911 + Max gradient component = 1.923E-03 + RMS gradient = 7.749E-04 + Gradient time: CPU 6.07 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149736263 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011946 0.029993 0.054313 0.074396 0.081838 0.083580 + 0.102140 0.137809 0.158615 0.159930 0.160145 0.160793 + 0.164753 0.227107 0.317075 0.344335 0.346148 0.347115 + 0.348222 0.348582 0.381473 0.456691 0.460935 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001801 + + Maximum Tolerance Cnvgd? + Gradient 0.000032 0.000300 YES + Displacement 0.000841 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521116 + N ( 3) 2.498224 1.465223 + H ( 4) 1.089513 2.171635 3.439498 + H ( 5) 1.090910 2.156588 2.745297 1.760524 + H ( 6) 1.090412 2.163194 2.789864 1.768292 1.765946 + H ( 7) 2.153115 1.093199 2.097814 2.472892 2.524502 3.062272 + H ( 8) 2.144323 1.090456 2.090494 2.507266 3.051855 2.485543 + H ( 9) 2.498003 2.060859 1.010462 3.560239 2.419242 2.642843 + H ( 10) 3.093510 2.063239 1.008976 4.005748 3.529472 3.095797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740835 + H ( 9) 2.721349 2.849792 + H ( 10) 2.832647 2.207702 1.633446 + + Final energy is -135.149736263462 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090456 +H 1 1.093199 2 105.729235 +N 1 1.465223 2 108.883107 3 117.338770 0 +H 4 1.008976 1 111.674907 2 14.953013 0 +H 4 1.010462 1 111.374821 2 135.754303 0 +C 1 1.521116 2 109.277591 3 -118.130218 0 +H 7 1.089513 1 111.507053 2 61.317420 0 +H 7 1.090412 1 110.774614 2 -59.529768 0 +H 7 1.090910 1 110.218695 2 -179.132782 0 +$end + +PES scan, value: -130.0000 energy: -135.1497362635 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521116 + N ( 3) 2.498224 1.465223 + H ( 4) 1.089513 2.171635 3.439498 + H ( 5) 1.090910 2.156588 2.745297 1.760524 + H ( 6) 1.090412 2.163194 2.789864 1.768292 1.765946 + H ( 7) 2.153115 1.093199 2.097814 2.472892 2.524502 3.062272 + H ( 8) 2.144323 1.090456 2.090494 2.507266 3.051855 2.485543 + H ( 9) 2.498003 2.060859 1.010462 3.560239 2.419242 2.642843 + H ( 10) 3.093510 2.063239 1.008976 4.005748 3.529472 3.095797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740835 + H ( 9) 2.721349 2.849792 + H ( 10) 2.832647 2.207702 1.633446 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0867299060 3.49E-02 + 2 -134.9347123991 1.34E-02 + 3 -135.0983784443 3.96E-03 + 4 -135.1197446551 2.88E-03 + 5 -135.1494410715 2.79E-04 + 6 -135.1497206379 6.00E-05 + 7 -135.1497357994 9.78E-06 + 8 -135.1497362259 2.83E-06 + 9 -135.1497362568 8.54E-07 + 10 -135.1497362601 2.05E-07 + 11 -135.1497362602 3.46E-08 + 12 -135.1497362603 5.53E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 24.15 s + SCF energy in the final basis set = -135.1497362603 + Total energy in the final basis set = -135.1497362603 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.981 -0.825 -0.694 -0.565 -0.510 + -0.500 -0.450 -0.423 -0.403 -0.298 + -- Virtual -- + 0.067 0.103 0.108 0.129 0.150 0.161 0.166 0.229 + 0.254 0.291 0.308 0.356 0.363 0.376 0.448 0.464 + 0.474 0.476 0.502 0.505 0.523 0.534 0.559 0.582 + 0.595 0.613 0.622 0.655 0.731 0.801 0.827 0.866 + 0.897 0.983 0.996 1.016 1.029 1.053 1.090 1.121 + 1.126 1.137 1.153 1.173 1.208 1.228 1.257 1.282 + 1.306 1.323 1.361 1.383 1.404 1.433 1.469 1.521 + 1.538 1.562 1.610 1.635 1.692 1.753 1.848 1.857 + 2.226 2.293 2.323 2.364 2.413 2.439 2.502 2.546 + 2.570 2.638 2.648 2.697 2.790 2.795 2.824 2.845 + 2.876 2.916 2.943 2.990 3.007 3.076 3.078 3.092 + 3.099 3.117 3.132 3.162 3.210 3.238 3.268 3.294 + 3.318 3.356 3.380 3.405 3.426 3.435 3.463 3.485 + 3.518 3.524 3.533 3.583 3.642 3.678 3.715 3.747 + 3.759 3.773 3.808 3.834 3.851 3.885 3.933 3.947 + 3.975 3.981 4.004 4.025 4.029 4.065 4.088 4.115 + 4.175 4.214 4.217 4.229 4.241 4.305 4.311 4.352 + 4.417 4.452 4.478 4.670 4.716 4.738 4.785 4.799 + 4.825 4.843 4.884 4.944 4.988 5.033 5.152 5.173 + 5.202 5.272 5.280 5.313 5.317 5.373 5.392 5.461 + 5.488 5.546 5.664 5.758 5.786 5.803 5.837 5.899 + 5.955 6.083 6.160 6.722 11.844 12.902 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330584 0.000000 + 2 C -0.094091 0.000000 + 3 N -0.427179 0.000000 + 4 H 0.101242 0.000000 + 5 H 0.103283 0.000000 + 6 H 0.105332 0.000000 + 7 H 0.095880 0.000000 + 8 H 0.096343 0.000000 + 9 H 0.173529 0.000000 + 10 H 0.176245 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7375 Y -0.6011 Z 0.8988 + Tot 1.3089 + Quadrupole Moments (Debye-Ang) + XX -22.7691 XY 1.3858 YY -19.8336 + XZ -2.2559 YZ 0.5357 ZZ -20.4437 + Octopole Moments (Debye-Ang^2) + XXX -0.6634 XXY -1.0071 XYY -2.5072 + YYY -1.1980 XXZ 5.6804 XYZ -0.2559 + YYZ 0.1295 XZZ -1.7005 YZZ -0.3859 + ZZZ 3.8208 + Hexadecapole Moments (Debye-Ang^3) + XXXX -183.6792 XXXY 6.3921 XXYY -38.9561 + XYYY 3.0589 YYYY -62.3918 XXXZ -8.1707 + XXYZ -0.6952 XYYZ 1.1431 YYYZ -0.9581 + XXZZ -35.9867 XYZZ 0.1180 YYZZ -15.5453 + XZZZ -1.5584 YZZZ -1.2098 ZZZZ -38.7613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000219 0.0009407 0.0011377 -0.0000082 0.0000572 -0.0000234 + 2 0.0000004 -0.0009777 -0.0019229 0.0000372 0.0001155 -0.0000476 + 3 0.0000496 -0.0015190 0.0007386 0.0001068 -0.0000257 -0.0000447 + 7 8 9 10 + 1 -0.0009627 -0.0000661 0.0000389 -0.0011360 + 2 0.0011959 -0.0000731 0.0000013 0.0016709 + 3 0.0012573 0.0000516 -0.0001233 -0.0004911 + Max gradient component = 1.923E-03 + RMS gradient = 7.749E-04 + Gradient time: CPU 6.01 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2465272184 -0.2594873040 -0.0687968393 + 2 C -0.0333235995 0.5585913766 0.0119706757 + 3 N -1.2507917996 -0.2434735081 -0.1341158277 + 4 H 2.1304090237 0.3748477413 -0.0103909200 + 5 H 1.2889160179 -0.8007839443 -1.0149928218 + 6 H 1.2913931431 -0.9883766620 0.7409592728 + 7 H -0.0219773650 1.3405784239 -0.7518693914 + 8 H -0.0672247802 1.0804772853 0.9688304340 + 9 H -1.0428886993 -1.1678832751 -0.4852230158 + 10 H -1.7370423064 -0.3460926007 0.7439861741 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149736260 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -130.000 -120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055745 0.070464 0.079180 0.082630 + 0.083677 0.104037 0.136162 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219169 0.302593 0.344455 0.347076 + 0.347600 0.347651 0.348689 0.363181 0.458953 0.461443 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01633340 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01373791 + Step Taken. Stepsize is 0.171933 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171930 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.238074 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2725147925 -0.2642372691 -0.0721119298 + 2 C -0.0177553643 0.5377248802 0.0039500307 + 3 N -1.2443633163 -0.2531956944 -0.1249434863 + 4 H 2.1481638738 0.3809927192 -0.0092278098 + 5 H 1.3257739524 -0.8040707861 -1.0185955730 + 6 H 1.3229749232 -0.9932935141 0.7371729737 + 7 H -0.0742235696 1.3532627792 -0.7218685186 + 8 H -0.0697163619 1.0642292652 0.9574894777 + 9 H -1.0749436884 -1.1846414032 -0.4780947972 + 10 H -1.7844283881 -0.2883734441 0.7265873733 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8524225277 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521094 + N ( 3) 2.517457 1.465174 + H ( 4) 1.089512 2.171623 3.453234 + H ( 5) 1.090912 2.156638 2.776271 1.760546 + H ( 6) 1.090418 2.163144 2.807528 1.768252 1.765938 + H ( 7) 2.202770 1.093208 2.075152 2.528274 2.588847 3.096335 + H ( 8) 2.150927 1.090479 2.070523 2.514030 3.056608 2.494299 + H ( 9) 2.553924 2.077633 1.010450 3.613789 2.490064 2.695089 + H ( 10) 3.159653 2.079850 1.008966 4.056446 3.603466 3.186374 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.704055 + H ( 9) 2.738946 2.851106 + H ( 10) 2.778092 2.196153 1.660700 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17729 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800568851 3.48E-02 + 2 -134.9338324676 1.34E-02 + 3 -135.0969187551 3.96E-03 + 4 -135.1179997584 2.88E-03 + 5 -135.1476896405 2.74E-04 + 6 -135.1479596297 5.96E-05 + 7 -135.1479745932 9.89E-06 + 8 -135.1479750206 2.91E-06 + 9 -135.1479750531 8.48E-07 + 10 -135.1479750564 1.99E-07 + 11 -135.1479750565 3.36E-08 + 12 -135.1479750565 5.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.70 s + SCF energy in the final basis set = -135.1479750565 + Total energy in the final basis set = -135.1479750565 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.712 -10.555 -10.526 -0.978 -0.824 -0.694 -0.564 -0.509 + -0.500 -0.451 -0.424 -0.401 -0.292 + -- Virtual -- + 0.068 0.104 0.108 0.129 0.150 0.160 0.168 0.230 + 0.255 0.293 0.305 0.354 0.363 0.380 0.456 0.467 + 0.475 0.477 0.499 0.506 0.524 0.535 0.562 0.580 + 0.595 0.614 0.617 0.656 0.734 0.803 0.819 0.865 + 0.904 0.984 1.000 1.024 1.029 1.056 1.084 1.112 + 1.120 1.132 1.145 1.174 1.207 1.229 1.264 1.287 + 1.302 1.326 1.359 1.393 1.411 1.428 1.462 1.519 + 1.542 1.567 1.609 1.633 1.697 1.746 1.830 1.859 + 2.223 2.289 2.326 2.348 2.407 2.430 2.521 2.555 + 2.564 2.639 2.660 2.696 2.786 2.799 2.821 2.845 + 2.875 2.916 2.946 2.982 3.005 3.064 3.069 3.092 + 3.096 3.119 3.137 3.163 3.213 3.244 3.271 3.297 + 3.318 3.358 3.380 3.396 3.425 3.436 3.466 3.496 + 3.509 3.527 3.538 3.573 3.655 3.675 3.704 3.739 + 3.766 3.767 3.809 3.812 3.841 3.892 3.935 3.957 + 3.973 3.998 4.009 4.023 4.041 4.057 4.094 4.107 + 4.182 4.197 4.203 4.244 4.255 4.307 4.311 4.359 + 4.401 4.446 4.476 4.669 4.697 4.721 4.770 4.784 + 4.828 4.836 4.912 4.930 5.024 5.036 5.142 5.157 + 5.173 5.268 5.271 5.304 5.311 5.374 5.385 5.453 + 5.498 5.536 5.675 5.767 5.786 5.797 5.857 5.907 + 5.962 6.110 6.165 6.697 11.842 12.883 13.479 + + Beta MOs + -- Occupied -- +-14.712 -10.555 -10.526 -0.978 -0.824 -0.694 -0.564 -0.509 + -0.500 -0.451 -0.424 -0.401 -0.292 + -- Virtual -- + 0.068 0.104 0.108 0.129 0.150 0.160 0.168 0.230 + 0.255 0.293 0.305 0.354 0.363 0.380 0.456 0.467 + 0.475 0.477 0.499 0.506 0.524 0.535 0.562 0.580 + 0.595 0.614 0.617 0.656 0.734 0.803 0.819 0.865 + 0.904 0.984 1.000 1.024 1.029 1.056 1.084 1.112 + 1.120 1.132 1.145 1.174 1.207 1.229 1.264 1.287 + 1.302 1.326 1.359 1.393 1.411 1.428 1.462 1.519 + 1.542 1.567 1.609 1.633 1.697 1.746 1.830 1.859 + 2.223 2.289 2.326 2.348 2.407 2.430 2.521 2.555 + 2.564 2.639 2.660 2.696 2.786 2.799 2.821 2.845 + 2.875 2.916 2.946 2.982 3.005 3.064 3.069 3.092 + 3.096 3.119 3.137 3.163 3.213 3.244 3.271 3.297 + 3.318 3.358 3.380 3.396 3.425 3.436 3.466 3.496 + 3.509 3.527 3.538 3.573 3.655 3.675 3.704 3.739 + 3.766 3.767 3.809 3.812 3.841 3.892 3.935 3.957 + 3.973 3.998 4.009 4.023 4.041 4.057 4.094 4.107 + 4.182 4.197 4.203 4.244 4.255 4.307 4.311 4.359 + 4.401 4.446 4.476 4.669 4.697 4.721 4.770 4.784 + 4.828 4.836 4.912 4.930 5.024 5.036 5.142 5.157 + 5.173 5.268 5.271 5.304 5.311 5.374 5.385 5.453 + 5.498 5.536 5.675 5.767 5.786 5.797 5.857 5.907 + 5.962 6.110 6.165 6.697 11.842 12.883 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328784 0.000000 + 2 C -0.092791 0.000000 + 3 N -0.442060 0.000000 + 4 H 0.102572 0.000000 + 5 H 0.103774 0.000000 + 6 H 0.107275 0.000000 + 7 H 0.097930 0.000000 + 8 H 0.092589 0.000000 + 9 H 0.178679 0.000000 + 10 H 0.180816 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6257 Y -0.5560 Z 0.8718 + Tot 1.2086 + Quadrupole Moments (Debye-Ang) + XX -22.2347 XY 1.2042 YY -19.7871 + XZ -2.1904 YZ 0.6413 ZZ -20.6182 + Octopole Moments (Debye-Ang^2) + XXX -2.3167 XXY -0.7563 XYY -2.8139 + YYY -0.6966 XXZ 5.7544 XYZ -0.4020 + YYZ 0.0361 XZZ -1.8860 YZZ -0.2902 + ZZZ 3.7912 + Hexadecapole Moments (Debye-Ang^3) + XXXX -184.0076 XXXY 6.4774 XXYY -39.2898 + XYYY 3.1303 YYYY -61.5113 XXXZ -8.1140 + XXYZ -0.4621 XYYZ 1.5075 YYYZ -0.9259 + XXZZ -36.3895 XYZZ -0.0485 YYZZ -15.5653 + XZZZ -1.2323 YZZZ -1.1513 ZZZZ -38.6658 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026253 0.0106905 0.0003697 0.0003866 -0.0001823 0.0006641 + 2 -0.0014232 -0.0074898 0.0000776 -0.0001282 0.0002924 -0.0005520 + 3 0.0033056 -0.0076271 0.0036630 0.0001527 -0.0000715 0.0000046 + 7 8 9 10 + 1 -0.0084194 -0.0030952 0.0005052 -0.0035446 + 2 0.0041234 0.0017486 -0.0006298 0.0039809 + 3 0.0055276 -0.0028840 -0.0029765 0.0009056 + Max gradient component = 1.069E-02 + RMS gradient = 3.835E-03 + Gradient time: CPU 5.92 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2725147925 -0.2642372691 -0.0721119298 + 2 C -0.0177553643 0.5377248802 0.0039500307 + 3 N -1.2443633163 -0.2531956944 -0.1249434863 + 4 H 2.1481638738 0.3809927192 -0.0092278098 + 5 H 1.3257739524 -0.8040707861 -1.0185955730 + 6 H 1.3229749232 -0.9932935141 0.7371729737 + 7 H -0.0742235696 1.3532627792 -0.7218685186 + 8 H -0.0697163619 1.0642292652 0.9574894777 + 9 H -1.0749436884 -1.1846414032 -0.4780947972 + 10 H -1.7844283881 -0.2883734441 0.7265873733 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.147975057 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.149 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964914 0.045001 0.059051 0.070794 0.080968 0.082684 + 0.083681 0.124640 0.144376 0.160000 0.162620 0.233662 + 0.311080 0.344463 0.347077 0.347648 0.348638 0.349398 + 0.363199 0.459484 0.465963 1.042026 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002851 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00083882 + Step Taken. Stepsize is 0.075172 + + Maximum Tolerance Cnvgd? + Gradient 0.005613 0.000300 NO + Displacement 0.034619 0.001200 NO + Energy change 0.001761 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091260 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2625904869 -0.2608615431 -0.0757950704 + 2 C -0.0211060072 0.5429060622 0.0069792052 + 3 N -1.2379676658 -0.2620000328 -0.1253536957 + 4 H 2.1393814594 0.3822684146 -0.0111565574 + 5 H 1.3143224653 -0.7986341964 -1.0236068977 + 6 H 1.3084431762 -0.9911920434 0.7320875550 + 7 H -0.0504684227 1.3562571692 -0.7230947510 + 8 H -0.0627283890 1.0648069291 0.9652985708 + 9 H -1.0581232426 -1.1965090282 -0.4612727989 + 10 H -1.7903470074 -0.2886441984 0.7162721806 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0029992676 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516829 + N ( 3) 2.501049 1.464970 + H ( 4) 1.089292 2.166527 3.440147 + H ( 5) 1.090973 2.155274 2.758445 1.760769 + H ( 6) 1.090027 2.155676 2.784086 1.768973 1.766232 + H ( 7) 2.181328 1.093348 2.094327 2.500191 2.568369 3.078102 + H ( 8) 2.144235 1.092011 2.081136 2.503719 3.053592 2.482263 + H ( 9) 2.531747 2.078516 1.009204 3.594326 2.470430 2.658364 + H ( 10) 3.154135 2.079612 1.007059 4.052412 3.595308 3.177471 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.713408 + H ( 9) 2.756907 2.852975 + H ( 10) 2.793681 2.208735 1.657402 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.04E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876054915 3.49E-02 + 2 -134.9349414226 1.34E-02 + 3 -135.0974903787 3.96E-03 + 4 -135.1185305837 2.88E-03 + 5 -135.1482863818 2.71E-04 + 6 -135.1485493779 6.00E-05 + 7 -135.1485644945 9.88E-06 + 8 -135.1485649225 2.81E-06 + 9 -135.1485649530 8.37E-07 + 10 -135.1485649561 2.01E-07 + 11 -135.1485649563 3.30E-08 + 12 -135.1485649563 5.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.48 s + SCF energy in the final basis set = -135.1485649563 + Total energy in the final basis set = -135.1485649563 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.712 -10.555 -10.525 -0.978 -0.825 -0.694 -0.565 -0.511 + -0.501 -0.449 -0.424 -0.402 -0.292 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.160 0.168 0.230 + 0.254 0.292 0.307 0.354 0.364 0.379 0.456 0.465 + 0.474 0.478 0.500 0.506 0.524 0.535 0.561 0.580 + 0.595 0.615 0.618 0.656 0.731 0.806 0.823 0.868 + 0.903 0.983 1.001 1.025 1.026 1.056 1.086 1.111 + 1.126 1.135 1.147 1.172 1.208 1.230 1.260 1.286 + 1.302 1.325 1.359 1.391 1.412 1.427 1.466 1.520 + 1.544 1.565 1.609 1.631 1.698 1.750 1.837 1.857 + 2.223 2.294 2.327 2.352 2.415 2.435 2.517 2.561 + 2.565 2.635 2.656 2.701 2.788 2.799 2.822 2.848 + 2.876 2.917 2.947 2.985 3.006 3.065 3.074 3.093 + 3.098 3.119 3.130 3.162 3.213 3.242 3.276 3.295 + 3.319 3.354 3.377 3.402 3.424 3.440 3.469 3.497 + 3.514 3.527 3.541 3.577 3.656 3.674 3.712 3.743 + 3.764 3.774 3.810 3.823 3.845 3.891 3.934 3.954 + 3.975 3.992 4.010 4.027 4.042 4.059 4.096 4.106 + 4.187 4.203 4.210 4.246 4.252 4.307 4.314 4.363 + 4.406 4.454 4.478 4.662 4.702 4.731 4.775 4.786 + 4.829 4.839 4.898 4.932 5.008 5.027 5.147 5.161 + 5.179 5.272 5.278 5.311 5.315 5.382 5.393 5.460 + 5.500 5.534 5.678 5.765 5.792 5.802 5.856 5.908 + 5.965 6.117 6.160 6.703 11.843 12.923 13.517 + + Beta MOs + -- Occupied -- +-14.712 -10.555 -10.525 -0.978 -0.825 -0.694 -0.565 -0.511 + -0.501 -0.449 -0.424 -0.402 -0.292 + -- Virtual -- + 0.068 0.103 0.108 0.129 0.150 0.160 0.168 0.230 + 0.254 0.292 0.307 0.354 0.364 0.379 0.456 0.465 + 0.474 0.478 0.500 0.506 0.524 0.535 0.561 0.580 + 0.595 0.615 0.618 0.656 0.731 0.806 0.823 0.868 + 0.903 0.983 1.001 1.025 1.026 1.056 1.086 1.111 + 1.126 1.135 1.147 1.172 1.208 1.230 1.260 1.286 + 1.302 1.325 1.359 1.391 1.412 1.427 1.466 1.520 + 1.544 1.565 1.609 1.631 1.698 1.750 1.837 1.857 + 2.223 2.294 2.327 2.352 2.415 2.435 2.517 2.561 + 2.565 2.635 2.656 2.701 2.788 2.799 2.822 2.848 + 2.876 2.917 2.947 2.985 3.006 3.065 3.074 3.093 + 3.098 3.119 3.130 3.162 3.213 3.242 3.276 3.295 + 3.319 3.354 3.377 3.402 3.424 3.440 3.469 3.497 + 3.514 3.527 3.541 3.577 3.656 3.674 3.712 3.743 + 3.764 3.774 3.810 3.823 3.845 3.891 3.934 3.954 + 3.975 3.992 4.010 4.027 4.042 4.059 4.096 4.106 + 4.187 4.203 4.210 4.246 4.252 4.307 4.314 4.363 + 4.406 4.454 4.478 4.662 4.702 4.731 4.775 4.786 + 4.829 4.839 4.898 4.932 5.008 5.027 5.147 5.161 + 5.179 5.272 5.278 5.311 5.315 5.382 5.393 5.460 + 5.500 5.534 5.678 5.765 5.792 5.802 5.856 5.908 + 5.965 6.117 6.160 6.703 11.843 12.923 13.517 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329574 0.000000 + 2 C -0.088904 0.000000 + 3 N -0.442265 0.000000 + 4 H 0.101891 0.000000 + 5 H 0.104046 0.000000 + 6 H 0.106640 0.000000 + 7 H 0.095248 0.000000 + 8 H 0.092562 0.000000 + 9 H 0.179376 0.000000 + 10 H 0.180980 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6117 Y -0.5391 Z 0.8863 + Tot 1.2043 + Quadrupole Moments (Debye-Ang) + XX -22.2142 XY 1.2086 YY -19.7599 + XZ -2.2395 YZ 0.6179 ZZ -20.6614 + Octopole Moments (Debye-Ang^2) + XXX -2.5307 XXY -0.6509 XYY -2.7679 + YYY -0.7841 XXZ 5.7920 XYZ -0.3576 + YYZ 0.0515 XZZ -1.7605 YZZ -0.2213 + ZZZ 3.8211 + Hexadecapole Moments (Debye-Ang^3) + XXXX -181.7711 XXXY 5.9326 XXYY -39.0687 + XYYY 2.9066 YYYY -61.7910 XXXZ -8.0736 + XXYZ -0.5422 XYYZ 1.4721 YYYZ -0.9923 + XXZZ -36.1905 XYZZ -0.1820 YYZZ -15.6588 + XZZZ -1.1103 YZZZ -1.2249 ZZZZ -38.7077 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001288 0.0086458 0.0002518 -0.0000471 0.0000036 0.0000025 + 2 -0.0002577 -0.0057094 -0.0033142 0.0000602 0.0001836 -0.0000841 + 3 0.0021731 -0.0073436 0.0048514 0.0001447 -0.0000570 -0.0000595 + 7 8 9 10 + 1 -0.0045701 -0.0017986 -0.0001039 -0.0025126 + 2 0.0038291 0.0019294 -0.0000107 0.0033738 + 3 0.0047157 -0.0014866 -0.0025226 -0.0004156 + Max gradient component = 8.646E-03 + RMS gradient = 3.119E-03 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2625904869 -0.2608615431 -0.0757950704 + 2 C -0.0211060072 0.5429060622 0.0069792052 + 3 N -1.2379676658 -0.2620000328 -0.1253536957 + 4 H 2.1393814594 0.3822684146 -0.0111565574 + 5 H 1.3143224653 -0.7986341964 -1.0236068977 + 6 H 1.3084431762 -0.9911920434 0.7320875550 + 7 H -0.0504684227 1.3562571692 -0.7230947510 + 8 H -0.0627283890 1.0648069291 0.9652985708 + 9 H -1.0581232426 -1.1965090282 -0.4612727989 + 10 H -1.7903470074 -0.2886441984 0.7162721806 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148564956 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951965 0.035513 0.045048 0.069039 0.076742 0.082717 + 0.083680 0.107452 0.137702 0.159880 0.160000 0.164316 + 0.228137 0.323824 0.344441 0.347077 0.347626 0.348486 + 0.349206 0.380978 0.458912 0.464219 1.060947 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00076547 + Step Taken. Stepsize is 0.139263 + + Maximum Tolerance Cnvgd? + Gradient 0.002926 0.000300 NO + Displacement 0.061111 0.001200 NO + Energy change -0.000590 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.141716 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2521269633 -0.2569694932 -0.0803484063 + 2 C -0.0299990655 0.5492789051 0.0163907177 + 3 N -1.2308290631 -0.2676658408 -0.1311384388 + 4 H 2.1315272319 0.3827962796 -0.0161597045 + 5 H 1.2976464623 -0.7883221202 -1.0321346259 + 6 H 1.3011853658 -0.9935072846 0.7217369480 + 7 H -0.0246983937 1.3515062793 -0.7271340108 + 8 H -0.0589477057 1.0593950819 0.9823109630 + 9 H -1.0267142761 -1.2094762193 -0.4253867449 + 10 H -1.8073006659 -0.2786380551 0.6922210430 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1874895315 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517644 + N ( 3) 2.483498 1.459848 + H ( 4) 1.089388 2.168172 3.426625 + H ( 5) 1.091011 2.156670 2.734239 1.760421 + H ( 6) 1.090062 2.156329 2.768635 1.768664 1.765837 + H ( 7) 2.153093 1.093813 2.105156 2.468439 2.533868 3.058804 + H ( 8) 2.140322 1.092730 2.091451 2.500582 3.051622 2.476342 + H ( 9) 2.493880 2.069258 1.007597 3.560518 2.438886 2.604161 + H ( 10) 3.155540 2.073884 1.005167 4.056312 3.588019 3.189764 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734562 + H ( 9) 2.766535 2.840064 + H ( 10) 2.801716 2.220636 1.650703 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974200218 3.50E-02 + 2 -134.9358781480 1.34E-02 + 3 -135.0980124177 3.95E-03 + 4 -135.1190213166 2.88E-03 + 5 -135.1487642822 2.67E-04 + 6 -135.1490182600 6.01E-05 + 7 -135.1490333845 9.88E-06 + 8 -135.1490338149 2.65E-06 + 9 -135.1490338423 8.16E-07 + 10 -135.1490338452 2.06E-07 + 11 -135.1490338454 3.24E-08 + 12 -135.1490338454 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.05 s + SCF energy in the final basis set = -135.1490338454 + Total energy in the final basis set = -135.1490338454 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.566 -0.513 + -0.503 -0.447 -0.423 -0.404 -0.293 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.168 0.231 + 0.253 0.291 0.309 0.355 0.365 0.380 0.456 0.465 + 0.474 0.479 0.500 0.506 0.523 0.536 0.562 0.577 + 0.596 0.617 0.621 0.657 0.728 0.808 0.829 0.871 + 0.904 0.980 1.004 1.023 1.029 1.055 1.090 1.107 + 1.128 1.139 1.150 1.169 1.208 1.231 1.256 1.287 + 1.300 1.324 1.361 1.389 1.409 1.429 1.471 1.523 + 1.548 1.565 1.610 1.630 1.701 1.756 1.844 1.855 + 2.223 2.297 2.328 2.351 2.424 2.440 2.507 2.566 + 2.571 2.631 2.650 2.707 2.792 2.798 2.825 2.853 + 2.879 2.919 2.946 2.989 3.007 3.069 3.076 3.093 + 3.101 3.120 3.125 3.161 3.213 3.240 3.282 3.295 + 3.321 3.348 3.374 3.407 3.424 3.444 3.474 3.493 + 3.520 3.528 3.542 3.580 3.656 3.675 3.717 3.746 + 3.761 3.779 3.809 3.837 3.855 3.889 3.931 3.944 + 3.976 3.986 4.009 4.031 4.041 4.061 4.095 4.107 + 4.189 4.209 4.224 4.246 4.251 4.304 4.317 4.369 + 4.409 4.461 4.485 4.655 4.714 4.743 4.784 4.789 + 4.828 4.841 4.876 4.942 4.986 5.023 5.159 5.170 + 5.187 5.277 5.285 5.312 5.326 5.382 5.400 5.467 + 5.496 5.542 5.679 5.764 5.797 5.807 5.853 5.910 + 5.970 6.121 6.167 6.712 11.846 13.006 13.526 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.566 -0.513 + -0.503 -0.447 -0.423 -0.404 -0.293 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.168 0.231 + 0.253 0.291 0.309 0.355 0.365 0.380 0.456 0.465 + 0.474 0.479 0.500 0.506 0.523 0.536 0.562 0.577 + 0.596 0.617 0.621 0.657 0.728 0.808 0.829 0.871 + 0.904 0.980 1.004 1.023 1.029 1.055 1.090 1.107 + 1.128 1.139 1.150 1.169 1.208 1.231 1.256 1.287 + 1.300 1.324 1.361 1.389 1.409 1.429 1.471 1.523 + 1.548 1.565 1.610 1.630 1.701 1.756 1.844 1.855 + 2.223 2.297 2.328 2.351 2.424 2.440 2.507 2.566 + 2.571 2.631 2.650 2.707 2.792 2.798 2.825 2.853 + 2.879 2.919 2.946 2.989 3.007 3.069 3.076 3.093 + 3.101 3.120 3.125 3.161 3.213 3.240 3.282 3.295 + 3.321 3.348 3.374 3.407 3.424 3.444 3.474 3.493 + 3.520 3.528 3.542 3.580 3.656 3.675 3.717 3.746 + 3.761 3.779 3.809 3.837 3.855 3.889 3.931 3.944 + 3.976 3.986 4.009 4.031 4.041 4.061 4.095 4.107 + 4.189 4.209 4.224 4.246 4.251 4.304 4.317 4.369 + 4.409 4.461 4.485 4.655 4.714 4.743 4.784 4.789 + 4.828 4.841 4.876 4.942 4.986 5.023 5.159 5.170 + 5.187 5.277 5.285 5.312 5.326 5.382 5.400 5.467 + 5.496 5.542 5.679 5.764 5.797 5.807 5.853 5.910 + 5.970 6.121 6.167 6.712 11.846 13.006 13.526 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.333091 0.000000 + 2 C -0.085198 0.000000 + 3 N -0.438622 0.000000 + 4 H 0.102028 0.000000 + 5 H 0.105105 0.000000 + 6 H 0.105817 0.000000 + 7 H 0.091644 0.000000 + 8 H 0.092791 0.000000 + 9 H 0.179417 0.000000 + 10 H 0.180108 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5876 Y -0.5225 Z 0.9276 + Tot 1.2160 + Quadrupole Moments (Debye-Ang) + XX -22.1304 XY 1.1614 YY -19.7668 + XZ -2.3325 YZ 0.5591 ZZ -20.7619 + Octopole Moments (Debye-Ang^2) + XXX -2.8512 XXY -0.4648 XYY -2.6703 + YYY -1.0395 XXZ 5.8911 XYZ -0.2871 + YYZ 0.1233 XZZ -1.5127 YZZ -0.0933 + ZZZ 3.8727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.8804 XXXY 5.3818 XXYY -38.8905 + XYYY 2.8287 YYYY -62.0601 XXXZ -8.1611 + XXYZ -0.6974 XYYZ 1.3654 YYYZ -1.1906 + XXZZ -36.1499 XYZZ -0.3245 YYZZ -15.7824 + XZZZ -1.0528 YZZZ -1.3821 ZZZZ -38.8259 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010906 0.0011785 0.0019367 0.0000127 0.0002890 -0.0003157 + 2 0.0005777 -0.0034641 -0.0044561 0.0000694 0.0000257 0.0001775 + 3 0.0003811 -0.0049729 0.0056281 0.0001290 0.0000135 -0.0001074 + 7 8 9 10 + 1 -0.0004970 -0.0004239 -0.0001631 -0.0009265 + 2 0.0020450 0.0009765 0.0014791 0.0025693 + 3 0.0023080 0.0002657 -0.0017109 -0.0019342 + Max gradient component = 5.628E-03 + RMS gradient = 2.022E-03 + Gradient time: CPU 6.08 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521269633 -0.2569694932 -0.0803484063 + 2 C -0.0299990655 0.5492789051 0.0163907177 + 3 N -1.2308290631 -0.2676658408 -0.1311384388 + 4 H 2.1315272319 0.3827962796 -0.0161597045 + 5 H 1.2976464623 -0.7883221202 -1.0321346259 + 6 H 1.3011853658 -0.9935072846 0.7217369480 + 7 H -0.0246983937 1.3515062793 -0.7271340108 + 8 H -0.0589477057 1.0593950819 0.9823109630 + 9 H -1.0267142761 -1.2094762193 -0.4253867449 + 10 H -1.8073006659 -0.2786380551 0.6922210430 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149033845 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937472 0.022138 0.045042 0.069775 0.078544 0.082741 + 0.083697 0.114766 0.141880 0.159852 0.160000 0.161070 + 0.165600 0.231697 0.329780 0.344436 0.347077 0.347647 + 0.348707 0.355770 0.381440 0.459959 0.474454 1.087392 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000070 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00017213 + Step Taken. Stepsize is 0.080973 + + Maximum Tolerance Cnvgd? + Gradient 0.001757 0.000300 NO + Displacement 0.049292 0.001200 NO + Energy change -0.000469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.072592 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2504112614 -0.2559985581 -0.0813102171 + 2 C -0.0326373955 0.5523210636 0.0221189390 + 3 N -1.2300243182 -0.2678626820 -0.1386568412 + 4 H 2.1303548138 0.3829929033 -0.0185299360 + 5 H 1.2898161284 -0.7821668542 -1.0362498586 + 6 H 1.3045046276 -0.9972168830 0.7165489275 + 7 H -0.0180344170 1.3485747807 -0.7279788212 + 8 H -0.0575663232 1.0562546352 0.9904041048 + 9 H -1.0147211693 -1.2168086223 -0.4034901295 + 10 H -1.8181063550 -0.2716922504 0.6775015728 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1768191289 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519964 + N ( 3) 2.481127 1.460235 + H ( 4) 1.089290 2.169991 3.424937 + H ( 5) 1.091016 2.156359 2.723927 1.760641 + H ( 6) 1.090371 2.161307 2.772575 1.768431 1.766003 + H ( 7) 2.145178 1.094020 2.104540 2.459927 2.519040 3.055897 + H ( 8) 2.140417 1.091855 2.098267 2.501645 3.050010 2.479310 + H ( 9) 2.481488 2.067716 1.008459 3.549516 2.429031 2.584863 + H ( 10) 3.160988 2.072782 1.005967 4.062440 3.585626 3.206027 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743518 + H ( 9) 2.771258 2.833002 + H ( 10) 2.800161 2.227297 1.645362 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.69E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0948343506 3.50E-02 + 2 -134.9355766760 1.34E-02 + 3 -135.0980673146 3.96E-03 + 4 -135.1191078280 2.88E-03 + 5 -135.1488885004 2.69E-04 + 6 -135.1491472087 6.01E-05 + 7 -135.1491623311 9.94E-06 + 8 -135.1491627686 2.62E-06 + 9 -135.1491627954 8.14E-07 + 10 -135.1491627983 2.11E-07 + 11 -135.1491627985 3.24E-08 + 12 -135.1491627984 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.37 s wall 25.50 s + SCF energy in the final basis set = -135.1491627984 + Total energy in the final basis set = -135.1491627984 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.513 + -0.503 -0.446 -0.422 -0.405 -0.294 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.158 0.167 0.231 + 0.252 0.291 0.310 0.355 0.365 0.381 0.455 0.464 + 0.474 0.479 0.499 0.506 0.522 0.536 0.561 0.574 + 0.596 0.617 0.622 0.657 0.725 0.808 0.830 0.872 + 0.905 0.977 1.005 1.021 1.031 1.055 1.092 1.104 + 1.127 1.139 1.151 1.167 1.208 1.231 1.256 1.288 + 1.298 1.324 1.361 1.389 1.405 1.430 1.471 1.524 + 1.548 1.564 1.610 1.630 1.700 1.758 1.845 1.853 + 2.222 2.297 2.329 2.347 2.425 2.441 2.501 2.568 + 2.573 2.628 2.648 2.709 2.793 2.797 2.826 2.852 + 2.881 2.918 2.945 2.990 3.008 3.072 3.075 3.093 + 3.101 3.119 3.124 3.160 3.212 3.239 3.283 3.296 + 3.322 3.344 3.371 3.407 3.424 3.441 3.474 3.489 + 3.518 3.529 3.542 3.580 3.655 3.674 3.715 3.746 + 3.759 3.778 3.808 3.840 3.862 3.888 3.927 3.939 + 3.974 3.985 4.009 4.031 4.040 4.060 4.092 4.108 + 4.187 4.211 4.226 4.246 4.248 4.301 4.315 4.368 + 4.409 4.462 4.488 4.653 4.721 4.745 4.785 4.791 + 4.829 4.840 4.869 4.945 4.978 5.023 5.164 5.174 + 5.190 5.278 5.285 5.311 5.327 5.379 5.399 5.468 + 5.492 5.545 5.671 5.759 5.793 5.806 5.852 5.904 + 5.966 6.113 6.166 6.717 11.834 13.010 13.510 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.513 + -0.503 -0.446 -0.422 -0.405 -0.294 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.158 0.167 0.231 + 0.252 0.291 0.310 0.355 0.365 0.381 0.455 0.464 + 0.474 0.479 0.499 0.506 0.522 0.536 0.561 0.574 + 0.596 0.617 0.622 0.657 0.725 0.808 0.830 0.872 + 0.905 0.977 1.005 1.021 1.031 1.055 1.092 1.104 + 1.127 1.139 1.151 1.167 1.208 1.231 1.256 1.288 + 1.298 1.324 1.361 1.389 1.405 1.430 1.471 1.524 + 1.548 1.564 1.610 1.630 1.700 1.758 1.845 1.853 + 2.222 2.297 2.329 2.347 2.425 2.441 2.501 2.568 + 2.573 2.628 2.648 2.709 2.793 2.797 2.826 2.852 + 2.881 2.918 2.945 2.990 3.008 3.072 3.075 3.093 + 3.101 3.119 3.124 3.160 3.212 3.239 3.283 3.296 + 3.322 3.344 3.371 3.407 3.424 3.441 3.474 3.489 + 3.518 3.529 3.542 3.580 3.655 3.674 3.715 3.746 + 3.759 3.778 3.808 3.840 3.862 3.888 3.927 3.939 + 3.974 3.985 4.009 4.031 4.040 4.060 4.092 4.108 + 4.187 4.211 4.226 4.246 4.248 4.301 4.315 4.368 + 4.409 4.462 4.488 4.653 4.721 4.745 4.785 4.791 + 4.829 4.840 4.869 4.945 4.978 5.023 5.164 5.174 + 5.190 5.278 5.285 5.311 5.327 5.379 5.399 5.468 + 5.492 5.545 5.671 5.759 5.793 5.806 5.852 5.904 + 5.966 6.113 6.166 6.717 11.834 13.010 13.510 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335089 0.000000 + 2 C -0.085223 0.000000 + 3 N -0.436304 0.000000 + 4 H 0.102582 0.000000 + 5 H 0.106041 0.000000 + 6 H 0.105630 0.000000 + 7 H 0.091178 0.000000 + 8 H 0.093485 0.000000 + 9 H 0.178909 0.000000 + 10 H 0.178791 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5879 Y -0.5140 Z 0.9611 + Tot 1.2384 + Quadrupole Moments (Debye-Ang) + XX -22.0924 XY 1.1282 YY -19.7603 + XZ -2.3813 YZ 0.5126 ZZ -20.8346 + Octopole Moments (Debye-Ang^2) + XXX -2.9675 XXY -0.3852 XYY -2.6334 + YYY -1.1722 XXZ 5.9725 XYZ -0.2498 + YYZ 0.1900 XZZ -1.3607 YZZ -0.0244 + ZZZ 3.9411 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.1901 XXXY 5.2084 XXYY -38.9013 + XYYY 2.8422 YYYY -62.1255 XXXZ -8.3279 + XXYZ -0.7923 XYYZ 1.2798 YYYZ -1.3409 + XXZZ -36.3129 XYZZ -0.3866 YYZZ -15.8419 + XZZZ -1.1732 YZZZ -1.4854 ZZZZ -38.9161 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004685 -0.0013304 0.0023999 0.0000088 0.0001661 -0.0001349 + 2 0.0004634 -0.0013896 -0.0035931 0.0000312 0.0000374 0.0000100 + 3 0.0000435 -0.0027879 0.0044951 0.0001240 -0.0000392 -0.0000547 + 7 8 9 10 + 1 0.0003146 0.0002108 -0.0003542 -0.0008122 + 2 0.0011521 0.0003303 0.0010848 0.0018736 + 3 0.0010152 0.0003459 -0.0014824 -0.0016596 + Max gradient component = 4.495E-03 + RMS gradient = 1.461E-03 + Gradient time: CPU 6.09 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2504112614 -0.2559985581 -0.0813102171 + 2 C -0.0326373955 0.5523210636 0.0221189390 + 3 N -1.2300243182 -0.2678626820 -0.1386568412 + 4 H 2.1303548138 0.3829929033 -0.0185299360 + 5 H 1.2898161284 -0.7821668542 -1.0362498586 + 6 H 1.3045046276 -0.9972168830 0.7165489275 + 7 H -0.0180344170 1.3485747807 -0.7279788212 + 8 H -0.0575663232 1.0562546352 0.9904041048 + 9 H -1.0147211693 -1.2168086223 -0.4034901295 + 10 H -1.8181063550 -0.2716922504 0.6775015728 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149162798 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010441 0.045048 0.072626 0.081381 0.082855 0.083675 + 0.120501 0.139145 0.159819 0.159993 0.160000 0.162974 + 0.166097 0.232039 0.323771 0.344946 0.347090 0.347651 + 0.348579 0.349444 0.383664 0.458585 0.463973 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00019007 + Step Taken. Stepsize is 0.121017 + + Maximum Tolerance Cnvgd? + Gradient 0.001501 0.000300 NO + Displacement 0.081731 0.001200 NO + Energy change -0.000129 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101505 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2488277569 -0.2559996948 -0.0831088305 + 2 C -0.0342718850 0.5554870094 0.0280839684 + 3 N -1.2306059988 -0.2661504160 -0.1531998616 + 4 H 2.1294081930 0.3818379321 -0.0202437184 + 5 H 1.2813326638 -0.7742188445 -1.0425432055 + 6 H 1.3071512443 -1.0036916044 0.7086260845 + 7 H -0.0138078197 1.3466462915 -0.7267635851 + 8 H -0.0599471879 1.0507640992 0.9993280188 + 9 H -0.9964828687 -1.2249962462 -0.3684133709 + 10 H -1.8276072447 -0.2612809936 0.6585922409 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1487331641 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522242 + N ( 3) 2.480445 1.462589 + H ( 4) 1.089133 2.171175 3.424509 + H ( 5) 1.090927 2.155267 2.712729 1.760908 + H ( 6) 1.090545 2.166470 2.779734 1.768347 1.766329 + H ( 7) 2.139396 1.093685 2.100163 2.454262 2.505030 3.054401 + H ( 8) 2.142940 1.090538 2.105475 2.506046 3.049399 2.484805 + H ( 9) 2.462067 2.062324 1.010206 3.531902 2.417870 2.552591 + H ( 10) 3.164585 2.068986 1.007691 4.066004 3.580848 3.221861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751875 + H ( 9) 2.776222 2.815475 + H ( 10) 2.791865 2.227596 1.635315 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0906724980 3.49E-02 + 2 -134.9349522934 1.34E-02 + 3 -135.0980960074 3.96E-03 + 4 -135.1191992268 2.88E-03 + 5 -135.1490101149 2.74E-04 + 6 -135.1492795035 6.03E-05 + 7 -135.1492946818 1.01E-05 + 8 -135.1492951370 2.63E-06 + 9 -135.1492951639 8.19E-07 + 10 -135.1492951669 2.16E-07 + 11 -135.1492951670 3.20E-08 + 12 -135.1492951670 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.80 s + SCF energy in the final basis set = -135.1492951670 + Total energy in the final basis set = -135.1492951670 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.563 -0.514 + -0.503 -0.445 -0.421 -0.406 -0.296 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.150 0.157 0.167 0.231 + 0.251 0.291 0.310 0.355 0.364 0.381 0.453 0.464 + 0.475 0.478 0.498 0.506 0.520 0.535 0.562 0.571 + 0.596 0.616 0.624 0.657 0.722 0.807 0.830 0.873 + 0.905 0.974 1.007 1.019 1.035 1.054 1.092 1.100 + 1.126 1.139 1.153 1.165 1.207 1.233 1.256 1.289 + 1.297 1.323 1.362 1.391 1.399 1.432 1.470 1.526 + 1.547 1.564 1.611 1.631 1.697 1.760 1.844 1.854 + 2.221 2.295 2.330 2.338 2.425 2.443 2.493 2.568 + 2.576 2.627 2.647 2.710 2.794 2.797 2.826 2.849 + 2.883 2.916 2.945 2.992 3.010 3.071 3.079 3.093 + 3.101 3.117 3.125 3.161 3.212 3.237 3.284 3.299 + 3.324 3.339 3.369 3.407 3.425 3.434 3.474 3.484 + 3.514 3.528 3.544 3.582 3.650 3.670 3.711 3.745 + 3.759 3.777 3.807 3.845 3.867 3.885 3.923 3.933 + 3.974 3.986 4.007 4.028 4.038 4.060 4.085 4.110 + 4.184 4.214 4.220 4.243 4.251 4.301 4.312 4.362 + 4.413 4.464 4.489 4.650 4.731 4.743 4.787 4.796 + 4.831 4.839 4.865 4.951 4.972 5.026 5.170 5.180 + 5.198 5.278 5.288 5.311 5.327 5.374 5.395 5.467 + 5.487 5.550 5.657 5.750 5.786 5.804 5.852 5.896 + 5.956 6.096 6.167 6.725 11.816 12.990 13.492 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.563 -0.514 + -0.503 -0.445 -0.421 -0.406 -0.296 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.150 0.157 0.167 0.231 + 0.251 0.291 0.310 0.355 0.364 0.381 0.453 0.464 + 0.475 0.478 0.498 0.506 0.520 0.535 0.562 0.571 + 0.596 0.616 0.624 0.657 0.722 0.807 0.830 0.873 + 0.905 0.974 1.007 1.019 1.035 1.054 1.092 1.100 + 1.126 1.139 1.153 1.165 1.207 1.233 1.256 1.289 + 1.297 1.323 1.362 1.391 1.399 1.432 1.470 1.526 + 1.547 1.564 1.611 1.631 1.697 1.760 1.844 1.854 + 2.221 2.295 2.330 2.338 2.425 2.443 2.493 2.568 + 2.576 2.627 2.647 2.710 2.794 2.797 2.826 2.849 + 2.883 2.916 2.945 2.992 3.010 3.071 3.079 3.093 + 3.101 3.117 3.125 3.161 3.212 3.237 3.284 3.299 + 3.324 3.339 3.369 3.407 3.425 3.434 3.474 3.484 + 3.514 3.528 3.544 3.582 3.650 3.670 3.711 3.745 + 3.759 3.777 3.807 3.845 3.867 3.885 3.923 3.933 + 3.974 3.986 4.007 4.028 4.038 4.060 4.085 4.110 + 4.184 4.214 4.220 4.243 4.251 4.301 4.312 4.362 + 4.413 4.464 4.489 4.650 4.731 4.743 4.787 4.796 + 4.831 4.839 4.865 4.951 4.972 5.026 5.170 5.180 + 5.198 5.278 5.288 5.311 5.327 5.374 5.395 5.467 + 5.487 5.550 5.657 5.750 5.786 5.804 5.852 5.896 + 5.956 6.096 6.167 6.725 11.816 12.990 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337535 0.000000 + 2 C -0.086691 0.000000 + 3 N -0.430854 0.000000 + 4 H 0.103562 0.000000 + 5 H 0.107768 0.000000 + 6 H 0.105330 0.000000 + 7 H 0.091568 0.000000 + 8 H 0.093994 0.000000 + 9 H 0.176923 0.000000 + 10 H 0.175935 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6104 Y -0.4994 Z 1.0232 + Tot 1.2919 + Quadrupole Moments (Debye-Ang) + XX -22.0844 XY 1.0587 YY -19.7471 + XZ -2.4682 YZ 0.4228 ZZ -20.9427 + Octopole Moments (Debye-Ang^2) + XXX -2.9479 XXY -0.2475 XYY -2.5715 + YYY -1.3036 XXZ 6.1186 XYZ -0.1741 + YYZ 0.3319 XZZ -1.1382 YZZ 0.0666 + ZZZ 4.1386 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.6723 XXXY 5.0059 XXYY -38.9541 + XYYY 2.8799 YYYY -62.1434 XXXZ -8.6064 + XXYZ -0.9322 XYYZ 1.1142 YYYZ -1.5999 + XXZZ -36.5862 XYZZ -0.4624 YYZZ -15.9304 + XZZZ -1.4478 YZZZ -1.6354 ZZZZ -39.0637 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003826 -0.0026695 0.0023243 -0.0000544 0.0000043 0.0000505 + 2 -0.0000780 0.0006308 -0.0013450 0.0000457 0.0001051 -0.0001210 + 3 -0.0001460 -0.0001103 0.0023707 0.0000738 -0.0000874 -0.0000846 + 7 8 9 10 + 1 0.0005039 0.0003864 -0.0003240 -0.0006041 + 2 0.0000159 -0.0004342 0.0002812 0.0008996 + 3 -0.0002281 0.0001150 -0.0010366 -0.0008665 + Max gradient component = 2.669E-03 + RMS gradient = 9.025E-04 + Gradient time: CPU 5.98 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2488277569 -0.2559996948 -0.0831088305 + 2 C -0.0342718850 0.5554870094 0.0280839684 + 3 N -1.2306059988 -0.2661504160 -0.1531998616 + 4 H 2.1294081930 0.3818379321 -0.0202437184 + 5 H 1.2813326638 -0.7742188445 -1.0425432055 + 6 H 1.3071512443 -1.0036916044 0.7086260845 + 7 H -0.0138078197 1.3466462915 -0.7267635851 + 8 H -0.0599471879 1.0507640992 0.9993280188 + 9 H -0.9964828687 -1.2249962462 -0.3684133709 + 10 H -1.8276072447 -0.2612809936 0.6585922409 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149295167 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007212 0.045053 0.073204 0.079993 0.083096 0.083871 + 0.110067 0.137634 0.159812 0.159949 0.160087 0.162996 + 0.166475 0.229823 0.323916 0.344576 0.347060 0.347693 + 0.348792 0.348916 0.389126 0.459597 0.464555 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010368 + Step Taken. Stepsize is 0.093681 + + Maximum Tolerance Cnvgd? + Gradient 0.001192 0.000300 NO + Displacement 0.064626 0.001200 NO + Energy change -0.000132 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073793 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2475407897 -0.2564641412 -0.0850089011 + 2 C -0.0342205515 0.5570509964 0.0296787363 + 3 N -1.2328337102 -0.2647586908 -0.1664187100 + 4 H 2.1293997841 0.3792743312 -0.0198756798 + 5 H 1.2773244606 -0.7694045487 -1.0472582418 + 6 H 1.3054426735 -1.0083277474 0.7028640037 + 7 H -0.0134476527 1.3487718941 -0.7237748049 + 8 H -0.0634437250 1.0467207084 1.0032494538 + 9 H -0.9824604801 -1.2290471038 -0.3405671700 + 10 H -1.8293047353 -0.2554181654 0.6474690545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1153315936 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522456 + N ( 3) 2.481724 1.466458 + H ( 4) 1.089073 2.171477 3.426495 + H ( 5) 1.090834 2.153933 2.707663 1.760969 + H ( 6) 1.090594 2.167553 2.784133 1.768247 1.766579 + H ( 7) 2.138901 1.093136 2.097863 2.455035 2.501481 3.054618 + H ( 8) 2.145059 1.090170 2.110823 2.510146 3.049681 2.487430 + H ( 9) 2.446249 2.055818 1.011369 3.517558 2.411910 2.524275 + H ( 10) 3.162832 2.064969 1.009098 4.064422 3.575951 3.224373 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753952 + H ( 9) 2.780465 2.798134 + H ( 10) 2.784075 2.222703 1.625212 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0869960634 3.49E-02 + 2 -134.9342861139 1.34E-02 + 3 -135.0980676873 3.96E-03 + 4 -135.1192468755 2.88E-03 + 5 -135.1490580626 2.79E-04 + 6 -135.1493380455 6.06E-05 + 7 -135.1493533602 1.04E-05 + 8 -135.1493538356 2.69E-06 + 9 -135.1493538635 8.34E-07 + 10 -135.1493538665 2.19E-07 + 11 -135.1493538667 3.15E-08 + 12 -135.1493538667 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.39 s + SCF energy in the final basis set = -135.1493538667 + Total energy in the final basis set = -135.1493538667 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.310 0.356 0.364 0.381 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.626 0.656 0.719 0.806 0.830 0.873 + 0.906 0.972 1.008 1.017 1.038 1.053 1.089 1.099 + 1.125 1.138 1.154 1.164 1.207 1.234 1.256 1.288 + 1.299 1.323 1.362 1.392 1.397 1.432 1.469 1.527 + 1.543 1.564 1.611 1.633 1.695 1.761 1.842 1.856 + 2.219 2.293 2.329 2.334 2.423 2.445 2.488 2.566 + 2.580 2.628 2.648 2.712 2.794 2.797 2.826 2.845 + 2.883 2.912 2.945 2.993 3.011 3.069 3.083 3.093 + 3.101 3.115 3.126 3.163 3.213 3.236 3.286 3.301 + 3.324 3.335 3.369 3.407 3.424 3.428 3.473 3.483 + 3.510 3.527 3.546 3.586 3.644 3.664 3.707 3.743 + 3.761 3.777 3.805 3.848 3.868 3.883 3.919 3.930 + 3.976 3.985 4.007 4.024 4.038 4.060 4.078 4.112 + 4.182 4.213 4.214 4.239 4.256 4.301 4.311 4.355 + 4.419 4.466 4.489 4.649 4.736 4.742 4.789 4.800 + 4.829 4.843 4.866 4.953 4.971 5.029 5.167 5.186 + 5.208 5.278 5.291 5.310 5.326 5.372 5.389 5.467 + 5.482 5.555 5.645 5.740 5.781 5.803 5.853 5.891 + 5.942 6.084 6.167 6.732 11.801 12.949 13.486 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.310 0.356 0.364 0.381 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.626 0.656 0.719 0.806 0.830 0.873 + 0.906 0.972 1.008 1.017 1.038 1.053 1.089 1.099 + 1.125 1.138 1.154 1.164 1.207 1.234 1.256 1.288 + 1.299 1.323 1.362 1.392 1.397 1.432 1.469 1.527 + 1.543 1.564 1.611 1.633 1.695 1.761 1.842 1.856 + 2.219 2.293 2.329 2.334 2.423 2.445 2.488 2.566 + 2.580 2.628 2.648 2.712 2.794 2.797 2.826 2.845 + 2.883 2.912 2.945 2.993 3.011 3.069 3.083 3.093 + 3.101 3.115 3.126 3.163 3.213 3.236 3.286 3.301 + 3.324 3.335 3.369 3.407 3.424 3.428 3.473 3.483 + 3.510 3.527 3.546 3.586 3.644 3.664 3.707 3.743 + 3.761 3.777 3.805 3.848 3.868 3.883 3.919 3.930 + 3.976 3.985 4.007 4.024 4.038 4.060 4.078 4.112 + 4.182 4.213 4.214 4.239 4.256 4.301 4.311 4.355 + 4.419 4.466 4.489 4.649 4.736 4.742 4.789 4.800 + 4.829 4.843 4.866 4.953 4.971 5.029 5.167 5.186 + 5.208 5.278 5.291 5.310 5.326 5.372 5.389 5.467 + 5.482 5.555 5.645 5.740 5.781 5.803 5.853 5.891 + 5.942 6.084 6.167 6.732 11.801 12.949 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338763 0.000000 + 2 C -0.088626 0.000000 + 3 N -0.425288 0.000000 + 4 H 0.104347 0.000000 + 5 H 0.109220 0.000000 + 6 H 0.104946 0.000000 + 7 H 0.092533 0.000000 + 8 H 0.093906 0.000000 + 9 H 0.174515 0.000000 + 10 H 0.173211 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6449 Y -0.4853 Z 1.0779 + Tot 1.3466 + Quadrupole Moments (Debye-Ang) + XX -22.1186 XY 0.9970 YY -19.7348 + XZ -2.5441 YZ 0.3387 ZZ -21.0231 + Octopole Moments (Debye-Ang^2) + XXX -2.7505 XXY -0.1328 XYY -2.5114 + YYY -1.3356 XXZ 6.2542 XYZ -0.0960 + YYZ 0.4712 XZZ -0.9716 YZZ 0.1243 + ZZZ 4.3710 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.6212 XXXY 4.8421 XXYY -39.0237 + XYYY 2.8747 YYYY -62.1359 XXXZ -8.8436 + XXYZ -1.0400 XYYZ 0.9602 YYYZ -1.8123 + XXZZ -36.7965 XYZZ -0.5165 YYZZ -16.0042 + XZZZ -1.7179 YZZZ -1.7364 ZZZZ -39.1962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006440 -0.0018210 0.0009653 -0.0000449 -0.0000808 0.0000948 + 2 -0.0003576 0.0011146 0.0001327 0.0000365 0.0001764 -0.0001329 + 3 -0.0000688 0.0009795 0.0002378 0.0000248 -0.0001015 -0.0001179 + 7 8 9 10 + 1 0.0002578 0.0002360 -0.0000482 -0.0002031 + 2 -0.0004109 -0.0005914 -0.0000557 0.0000883 + 3 -0.0005413 -0.0000108 -0.0002332 -0.0001684 + Max gradient component = 1.821E-03 + RMS gradient = 5.239E-04 + Gradient time: CPU 6.16 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2475407897 -0.2564641412 -0.0850089011 + 2 C -0.0342205515 0.5570509964 0.0296787363 + 3 N -1.2328337102 -0.2647586908 -0.1664187100 + 4 H 2.1293997841 0.3792743312 -0.0198756798 + 5 H 1.2773244606 -0.7694045487 -1.0472582418 + 6 H 1.3054426735 -1.0083277474 0.7028640037 + 7 H -0.0134476527 1.3487718941 -0.7237748049 + 8 H -0.0634437250 1.0467207084 1.0032494538 + 9 H -0.9824604801 -1.2290471038 -0.3405671700 + 10 H -1.8293047353 -0.2554181654 0.6474690545 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149353867 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009342 0.045067 0.060454 0.074874 0.082807 0.083719 + 0.105045 0.137414 0.159878 0.160051 0.160317 0.163025 + 0.163827 0.229230 0.325689 0.344202 0.347060 0.347805 + 0.348701 0.349333 0.379926 0.459637 0.465742 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002039 + Step Taken. Stepsize is 0.017134 + + Maximum Tolerance Cnvgd? + Gradient 0.000744 0.000300 NO + Displacement 0.009943 0.001200 NO + Energy change -0.000059 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016015 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2475886076 -0.2566918860 -0.0853401824 + 2 C -0.0330927122 0.5565591892 0.0277001793 + 3 N -1.2341861573 -0.2643759107 -0.1673192747 + 4 H 2.1299187375 0.3783186755 -0.0189786872 + 5 H 1.2793210221 -0.7709987625 -1.0467967871 + 6 H 1.3031240678 -1.0075559318 0.7036351593 + 7 H -0.0157107138 1.3514601137 -0.7222011896 + 8 H -0.0639900857 1.0471958442 1.0012205267 + 9 H -0.9833764697 -1.2284815369 -0.3420360247 + 10 H -1.8255994430 -0.2570322618 0.6504740209 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1030736698 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521282 + N ( 3) 2.483140 1.467853 + H ( 4) 1.089105 2.170845 3.428157 + H ( 5) 1.090833 2.153923 2.710695 1.760925 + H ( 6) 1.090579 2.165368 2.783670 1.768165 1.766504 + H ( 7) 2.141885 1.092942 2.098452 2.458709 2.507449 3.055698 + H ( 8) 2.144989 1.090606 2.110702 2.510267 3.050359 2.485873 + H ( 9) 2.446931 2.055752 1.011401 3.518349 2.413665 2.523949 + H ( 10) 3.160049 2.064669 1.009262 4.061768 3.575671 3.217922 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750740 + H ( 9) 2.781547 2.797913 + H ( 10) 2.783376 2.219753 1.624232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863869428 3.49E-02 + 2 -134.9342036711 1.34E-02 + 3 -135.0980653586 3.96E-03 + 4 -135.1192625778 2.88E-03 + 5 -135.1490702472 2.80E-04 + 6 -135.1493515145 6.07E-05 + 7 -135.1493668831 1.04E-05 + 8 -135.1493673613 2.72E-06 + 9 -135.1493673898 8.40E-07 + 10 -135.1493673929 2.19E-07 + 11 -135.1493673930 3.14E-08 + 12 -135.1493673930 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.61 s + SCF energy in the final basis set = -135.1493673930 + Total energy in the final basis set = -135.1493673930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.719 0.805 0.829 0.873 + 0.906 0.972 1.009 1.017 1.038 1.053 1.089 1.100 + 1.125 1.138 1.153 1.165 1.207 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.856 + 2.219 2.292 2.328 2.335 2.422 2.445 2.488 2.565 + 2.580 2.628 2.649 2.712 2.794 2.797 2.826 2.843 + 2.882 2.912 2.946 2.993 3.011 3.069 3.082 3.093 + 3.101 3.115 3.125 3.164 3.214 3.236 3.286 3.301 + 3.323 3.336 3.369 3.407 3.424 3.428 3.473 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.847 3.865 3.883 3.920 3.931 + 3.977 3.985 4.007 4.024 4.037 4.060 4.078 4.112 + 4.182 4.213 4.214 4.238 4.256 4.301 4.312 4.354 + 4.420 4.465 4.488 4.649 4.734 4.741 4.788 4.800 + 4.829 4.844 4.867 4.953 4.972 5.029 5.166 5.186 + 5.209 5.277 5.291 5.310 5.326 5.373 5.389 5.466 + 5.482 5.555 5.644 5.739 5.780 5.803 5.855 5.891 + 5.939 6.082 6.165 6.733 11.798 12.932 13.490 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.407 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.520 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.719 0.805 0.829 0.873 + 0.906 0.972 1.009 1.017 1.038 1.053 1.089 1.100 + 1.125 1.138 1.153 1.165 1.207 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.856 + 2.219 2.292 2.328 2.335 2.422 2.445 2.488 2.565 + 2.580 2.628 2.649 2.712 2.794 2.797 2.826 2.843 + 2.882 2.912 2.946 2.993 3.011 3.069 3.082 3.093 + 3.101 3.115 3.125 3.164 3.214 3.236 3.286 3.301 + 3.323 3.336 3.369 3.407 3.424 3.428 3.473 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.847 3.865 3.883 3.920 3.931 + 3.977 3.985 4.007 4.024 4.037 4.060 4.078 4.112 + 4.182 4.213 4.214 4.238 4.256 4.301 4.312 4.354 + 4.420 4.465 4.488 4.649 4.734 4.741 4.788 4.800 + 4.829 4.844 4.867 4.953 4.972 5.029 5.166 5.186 + 5.209 5.277 5.291 5.310 5.326 5.373 5.389 5.466 + 5.482 5.555 5.644 5.739 5.780 5.803 5.855 5.891 + 5.939 6.082 6.165 6.733 11.798 12.932 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338366 0.000000 + 2 C -0.088989 0.000000 + 3 N -0.424986 0.000000 + 4 H 0.104352 0.000000 + 5 H 0.109206 0.000000 + 6 H 0.104942 0.000000 + 7 H 0.092956 0.000000 + 8 H 0.093633 0.000000 + 9 H 0.174247 0.000000 + 10 H 0.173007 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6573 Y -0.4865 Z 1.0804 + Tot 1.3550 + Quadrupole Moments (Debye-Ang) + XX -22.1486 XY 0.9970 YY -19.7270 + XZ -2.5488 YZ 0.3368 ZZ -21.0203 + Octopole Moments (Debye-Ang^2) + XXX -2.6218 XXY -0.1386 XYY -2.5118 + YYY -1.3045 XXZ 6.2704 XYZ -0.0885 + YYZ 0.4807 XZZ -0.9768 YZZ 0.1106 + ZZZ 4.4164 + Hexadecapole Moments (Debye-Ang^3) + XXXX -177.9111 XXXY 4.8484 XXYY -39.0407 + XYYY 2.8629 YYYY -62.1108 XXXZ -8.8686 + XXYZ -1.0325 XYYZ 0.9510 YYYZ -1.8071 + XXZZ -36.7983 XYZZ -0.5137 YYZZ -16.0046 + XZZZ -1.7477 YZZZ -1.7280 ZZZZ -39.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003305 -0.0004381 0.0003420 -0.0000182 -0.0000281 0.0000209 + 2 -0.0001985 0.0004557 -0.0000994 0.0000239 0.0001491 -0.0000865 + 3 0.0000234 0.0003346 0.0000090 0.0000315 -0.0000811 -0.0001031 + 7 8 9 10 + 1 -0.0000578 0.0000623 -0.0000311 -0.0001825 + 2 -0.0000758 -0.0002625 0.0000132 0.0000809 + 3 -0.0000731 0.0000177 -0.0001040 -0.0000549 + Max gradient component = 4.557E-04 + RMS gradient = 1.807E-04 + Gradient time: CPU 6.12 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2475886076 -0.2566918860 -0.0853401824 + 2 C -0.0330927122 0.5565591892 0.0277001793 + 3 N -1.2341861573 -0.2643759107 -0.1673192747 + 4 H 2.1299187375 0.3783186755 -0.0189786872 + 5 H 1.2793210221 -0.7709987625 -1.0467967871 + 6 H 1.3031240678 -1.0075559318 0.7036351593 + 7 H -0.0157107138 1.3514601137 -0.7222011896 + 8 H -0.0639900857 1.0471958442 1.0012205267 + 9 H -0.9833764697 -1.2284815369 -0.3420360247 + 10 H -1.8255994430 -0.2570322618 0.6504740209 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149367393 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009194 0.040817 0.048072 0.074717 0.082569 0.083648 + 0.106388 0.137619 0.158761 0.159938 0.160137 0.161843 + 0.163299 0.229683 0.321419 0.344241 0.347070 0.347432 + 0.348539 0.349080 0.370436 0.460223 0.463807 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000401 + Step Taken. Stepsize is 0.010865 + + Maximum Tolerance Cnvgd? + Gradient 0.000247 0.000300 YES + Displacement 0.005029 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010834 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1069141945 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520449 + N ( 3) 2.483329 1.468133 + H ( 4) 1.089125 2.170338 3.428485 + H ( 5) 1.090844 2.154055 2.712253 1.760934 + H ( 6) 1.090590 2.163932 2.782780 1.768014 1.766390 + H ( 7) 2.143184 1.092893 2.099082 2.460119 2.511043 3.055969 + H ( 8) 2.144631 1.090904 2.110214 2.509930 3.050719 2.484472 + H ( 9) 2.447321 2.055718 1.011422 3.518760 2.414071 2.524611 + H ( 10) 3.158024 2.064328 1.009162 4.059847 3.575275 3.213712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748838 + H ( 9) 2.781988 2.798474 + H ( 10) 2.783423 2.218129 1.624345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17808 function pairs ( 22300 Cartesian) + Smallest overlap matrix eigenvalue = 6.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0868766606 3.49E-02 + 2 -134.9342203619 1.34E-02 + 3 -135.0980562598 3.96E-03 + 4 -135.1192648222 2.88E-03 + 5 -135.1490727461 2.80E-04 + 6 -135.1493535517 6.08E-05 + 7 -135.1493689471 1.04E-05 + 8 -135.1493694256 2.73E-06 + 9 -135.1493694544 8.42E-07 + 10 -135.1493694575 2.18E-07 + 11 -135.1493694576 3.14E-08 + 12 -135.1493694576 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.37 s + SCF energy in the final basis set = -135.1493694576 + Total energy in the final basis set = -135.1493694576 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338112 0.000000 + 2 C -0.088988 0.000000 + 3 N -0.425005 0.000000 + 4 H 0.104303 0.000000 + 5 H 0.109106 0.000000 + 6 H 0.104944 0.000000 + 7 H 0.093034 0.000000 + 8 H 0.093448 0.000000 + 9 H 0.174231 0.000000 + 10 H 0.173039 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6621 Y -0.4881 Z 1.0790 + Tot 1.3568 + Quadrupole Moments (Debye-Ang) + XX -22.1638 XY 0.9997 YY -19.7236 + XZ -2.5476 YZ 0.3406 ZZ -21.0149 + Octopole Moments (Debye-Ang^2) + XXX -2.5583 XXY -0.1462 XYY -2.5126 + YYY -1.2869 XXZ 6.2721 XYZ -0.0877 + YYZ 0.4786 XZZ -0.9871 YZZ 0.0992 + ZZZ 4.4318 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0133 XXXY 4.8547 XXYY -39.0381 + XYYY 2.8568 YYYY -62.1007 XXXZ -8.8655 + XXYZ -1.0230 XYYZ 0.9527 YYYZ -1.7928 + XXZZ -36.7781 XYZZ -0.5091 YYZZ -16.0023 + XZZZ -1.7469 YZZZ -1.7190 ZZZZ -39.1952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000202 0.0001768 0.0001087 -0.0000090 0.0000199 -0.0000197 + 2 -0.0000293 -0.0000603 -0.0002040 0.0000166 0.0001102 -0.0000589 + 3 0.0000164 -0.0001052 0.0001269 0.0000510 -0.0000609 -0.0000857 + 7 8 9 10 + 1 -0.0001625 -0.0000225 0.0000118 -0.0001238 + 2 0.0001404 -0.0000701 0.0000133 0.0001421 + 3 0.0002051 0.0000561 -0.0001036 -0.0000999 + Max gradient component = 2.051E-04 + RMS gradient = 1.001E-04 + Gradient time: CPU 6.18 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149369458 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009475 0.035778 0.051467 0.074711 0.082411 0.083621 + 0.107574 0.137578 0.158388 0.159942 0.160164 0.162311 + 0.163432 0.229649 0.319801 0.344404 0.346671 0.347076 + 0.348480 0.348945 0.370616 0.460198 0.463110 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001605 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.000865 0.001200 YES + Energy change -0.000002 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520449 + N ( 3) 2.483329 1.468133 + H ( 4) 1.089125 2.170338 3.428485 + H ( 5) 1.090844 2.154055 2.712253 1.760934 + H ( 6) 1.090590 2.163932 2.782780 1.768014 1.766390 + H ( 7) 2.143184 1.092893 2.099082 2.460119 2.511043 3.055969 + H ( 8) 2.144631 1.090904 2.110214 2.509930 3.050719 2.484472 + H ( 9) 2.447321 2.055718 1.011422 3.518760 2.414071 2.524611 + H ( 10) 3.158024 2.064328 1.009162 4.059847 3.575275 3.213712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748838 + H ( 9) 2.781988 2.798474 + H ( 10) 2.783423 2.218129 1.624345 + + Final energy is -135.149369457613 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090904 +H 1 1.092893 2 106.417751 +N 1 1.468133 2 110.227929 3 118.313294 0 +H 4 1.009162 1 111.533781 2 3.420101 0 +H 4 1.011422 1 110.655357 2 122.420015 0 +C 1 1.520449 2 109.321655 3 -117.688347 0 +H 7 1.089125 1 111.473775 2 61.799508 0 +H 7 1.090590 1 110.869964 2 -59.078301 0 +H 7 1.090844 1 110.068373 2 -178.684532 0 +$end + +PES scan, value: -120.0000 energy: -135.1493694576 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520449 + N ( 3) 2.483329 1.468133 + H ( 4) 1.089125 2.170338 3.428485 + H ( 5) 1.090844 2.154055 2.712253 1.760934 + H ( 6) 1.090590 2.163932 2.782780 1.768014 1.766390 + H ( 7) 2.143184 1.092893 2.099082 2.460119 2.511043 3.055969 + H ( 8) 2.144631 1.090904 2.110214 2.509930 3.050719 2.484472 + H ( 9) 2.447321 2.055718 1.011422 3.518760 2.414071 2.524611 + H ( 10) 3.158024 2.064328 1.009162 4.059847 3.575275 3.213712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748838 + H ( 9) 2.781988 2.798474 + H ( 10) 2.783423 2.218129 1.624345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0868766572 3.49E-02 + 2 -134.9342203585 1.34E-02 + 3 -135.0980562564 3.96E-03 + 4 -135.1192648188 2.88E-03 + 5 -135.1490727428 2.80E-04 + 6 -135.1493535483 6.08E-05 + 7 -135.1493689437 1.04E-05 + 8 -135.1493694222 2.73E-06 + 9 -135.1493694510 8.42E-07 + 10 -135.1493694541 2.18E-07 + 11 -135.1493694542 3.14E-08 + 12 -135.1493694542 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 24.40 s + SCF energy in the final basis set = -135.1493694542 + Total energy in the final basis set = -135.1493694542 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.514 + -0.501 -0.445 -0.421 -0.406 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.131 0.149 0.157 0.167 0.231 + 0.251 0.290 0.309 0.356 0.364 0.380 0.451 0.464 + 0.475 0.478 0.498 0.505 0.519 0.535 0.562 0.570 + 0.597 0.616 0.625 0.656 0.720 0.805 0.829 0.873 + 0.906 0.973 1.009 1.017 1.037 1.053 1.089 1.100 + 1.125 1.137 1.153 1.165 1.208 1.235 1.256 1.288 + 1.299 1.323 1.362 1.393 1.397 1.432 1.468 1.527 + 1.542 1.564 1.610 1.633 1.694 1.760 1.842 1.857 + 2.219 2.293 2.328 2.336 2.421 2.445 2.489 2.565 + 2.579 2.628 2.649 2.712 2.794 2.797 2.825 2.843 + 2.882 2.912 2.946 2.993 3.010 3.069 3.082 3.094 + 3.101 3.115 3.125 3.164 3.214 3.237 3.286 3.301 + 3.323 3.336 3.369 3.407 3.423 3.428 3.474 3.482 + 3.510 3.527 3.545 3.586 3.642 3.662 3.707 3.742 + 3.761 3.777 3.804 3.846 3.864 3.883 3.921 3.931 + 3.977 3.985 4.007 4.025 4.037 4.060 4.078 4.112 + 4.183 4.213 4.214 4.238 4.255 4.301 4.313 4.354 + 4.420 4.464 4.488 4.649 4.733 4.740 4.787 4.801 + 4.829 4.844 4.868 4.953 4.973 5.029 5.166 5.186 + 5.209 5.277 5.292 5.310 5.326 5.374 5.389 5.467 + 5.482 5.555 5.644 5.740 5.781 5.804 5.856 5.891 + 5.938 6.082 6.165 6.733 11.798 12.928 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338112 0.000000 + 2 C -0.088988 0.000000 + 3 N -0.425005 0.000000 + 4 H 0.104303 0.000000 + 5 H 0.109106 0.000000 + 6 H 0.104944 0.000000 + 7 H 0.093034 0.000000 + 8 H 0.093448 0.000000 + 9 H 0.174231 0.000000 + 10 H 0.173039 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6621 Y -0.4881 Z 1.0790 + Tot 1.3568 + Quadrupole Moments (Debye-Ang) + XX -22.1638 XY 0.9997 YY -19.7236 + XZ -2.5476 YZ 0.3406 ZZ -21.0149 + Octopole Moments (Debye-Ang^2) + XXX -2.5583 XXY -0.1462 XYY -2.5126 + YYY -1.2869 XXZ 6.2721 XYZ -0.0877 + YYZ 0.4786 XZZ -0.9871 YZZ 0.0992 + ZZZ 4.4318 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.0133 XXXY 4.8547 XXYY -39.0381 + XYYY 2.8568 YYYY -62.1007 XXXZ -8.8655 + XXYZ -1.0230 XYYZ 0.9527 YYYZ -1.7928 + XXZZ -36.7781 XYZZ -0.5091 YYZZ -16.0023 + XZZZ -1.7469 YZZZ -1.7190 ZZZZ -39.1952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000202 0.0001768 0.0001087 -0.0000090 0.0000199 -0.0000197 + 2 -0.0000293 -0.0000603 -0.0002040 0.0000166 0.0001102 -0.0000589 + 3 0.0000164 -0.0001052 0.0001269 0.0000510 -0.0000609 -0.0000857 + 7 8 9 10 + 1 -0.0001625 -0.0000225 0.0000118 -0.0001238 + 2 0.0001404 -0.0000701 0.0000133 0.0001421 + 3 0.0002051 0.0000561 -0.0001036 -0.0000999 + Max gradient component = 2.051E-04 + RMS gradient = 1.001E-04 + Gradient time: CPU 6.04 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473378720 -0.2567506956 -0.0855343848 + 2 C -0.0326343197 0.5561956469 0.0265072397 + 3 N -1.2346393541 -0.2642372872 -0.1671094480 + 4 H 2.1298976824 0.3779229385 -0.0186751283 + 5 H 1.2803582766 -0.7724330731 -1.0462221264 + 6 H 1.3017099445 -1.0066659020 0.7044384714 + 7 H -0.0166522542 1.3530162434 -0.7213133514 + 8 H -0.0641150061 1.0475435329 0.9999845732 + 9 H -0.9840603846 -1.2279666753 -0.3443411191 + 10 H -1.8232056035 -0.2582271956 0.6526230142 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149369454 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -120.000 -110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056305 0.071614 0.079472 0.082621 + 0.083764 0.102486 0.135188 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219179 0.303234 0.344805 0.347084 + 0.347153 0.347446 0.349140 0.359646 0.457352 0.461132 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01575327 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01428219 + Step Taken. Stepsize is 0.171946 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.235521 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2728536704 -0.2613844093 -0.0887170276 + 2 C -0.0171903903 0.5359857328 0.0193944183 + 3 N -1.2301115081 -0.2728562040 -0.1537337258 + 4 H 2.1474910794 0.3839501548 -0.0197851011 + 5 H 1.3147756066 -0.7772099559 -1.0489826241 + 6 H 1.3342142982 -1.0101402674 0.7018580212 + 7 H -0.0717572287 1.3645948294 -0.6911501296 + 8 H -0.0645602542 1.0331457315 0.9892989693 + 9 H -1.0168597803 -1.2446798236 -0.3355001675 + 10 H -1.8648586400 -0.2030082554 0.6276751074 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8965428732 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520428 + N ( 3) 2.503836 1.468120 + H ( 4) 1.089128 2.170368 3.443477 + H ( 5) 1.090845 2.154077 2.744502 1.760953 + H ( 6) 1.090600 2.163922 2.802034 1.767958 1.766374 + H ( 7) 2.194245 1.092906 2.076499 2.517431 2.576402 3.091374 + H ( 8) 2.150954 1.090929 2.090616 2.516521 3.055249 2.492832 + H ( 9) 2.504109 2.072694 1.011413 3.572846 2.482762 2.580440 + H ( 10) 3.218985 2.080864 1.009149 4.106419 3.640187 3.300156 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712840 + H ( 9) 2.797860 2.801867 + H ( 10) 2.722479 2.213577 1.652843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17733 function pairs ( 22206 Cartesian) + Smallest overlap matrix eigenvalue = 6.70E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0793540565 3.48E-02 + 2 -134.9338017435 1.34E-02 + 3 -135.0971634931 3.95E-03 + 4 -135.1180723880 2.88E-03 + 5 -135.1478287832 2.75E-04 + 6 -135.1480990446 6.03E-05 + 7 -135.1481141773 1.04E-05 + 8 -135.1481146479 2.79E-06 + 9 -135.1481146777 8.48E-07 + 10 -135.1481146808 2.08E-07 + 11 -135.1481146810 3.04E-08 + 12 -135.1481146810 4.71E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.41 s + SCF energy in the final basis set = -135.1481146810 + Total energy in the final basis set = -135.1481146810 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.562 -0.513 + -0.501 -0.445 -0.424 -0.405 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.149 0.156 0.168 0.231 + 0.252 0.292 0.306 0.353 0.364 0.382 0.457 0.467 + 0.474 0.480 0.498 0.507 0.521 0.535 0.563 0.571 + 0.596 0.609 0.627 0.657 0.722 0.806 0.820 0.870 + 0.912 0.974 1.011 1.020 1.037 1.056 1.086 1.091 + 1.123 1.128 1.145 1.168 1.207 1.234 1.269 1.293 + 1.300 1.325 1.358 1.397 1.406 1.430 1.459 1.521 + 1.546 1.568 1.609 1.632 1.699 1.756 1.831 1.860 + 2.215 2.290 2.319 2.330 2.415 2.433 2.507 2.568 + 2.574 2.628 2.664 2.708 2.791 2.799 2.823 2.844 + 2.880 2.913 2.954 2.981 3.008 3.061 3.072 3.090 + 3.099 3.118 3.134 3.160 3.219 3.247 3.289 3.302 + 3.319 3.344 3.369 3.399 3.420 3.432 3.473 3.489 + 3.514 3.526 3.538 3.577 3.640 3.673 3.707 3.732 + 3.761 3.771 3.806 3.826 3.845 3.887 3.921 3.943 + 3.976 4.001 4.013 4.033 4.042 4.059 4.092 4.107 + 4.178 4.204 4.217 4.233 4.252 4.295 4.313 4.368 + 4.399 4.456 4.486 4.653 4.702 4.722 4.776 4.793 + 4.832 4.835 4.896 4.949 5.010 5.035 5.156 5.171 + 5.179 5.268 5.285 5.309 5.310 5.376 5.381 5.461 + 5.487 5.536 5.660 5.750 5.778 5.798 5.869 5.898 + 5.952 6.106 6.159 6.706 11.813 12.900 13.476 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.562 -0.513 + -0.501 -0.445 -0.424 -0.405 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.149 0.156 0.168 0.231 + 0.252 0.292 0.306 0.353 0.364 0.382 0.457 0.467 + 0.474 0.480 0.498 0.507 0.521 0.535 0.563 0.571 + 0.596 0.609 0.627 0.657 0.722 0.806 0.820 0.870 + 0.912 0.974 1.011 1.020 1.037 1.056 1.086 1.091 + 1.123 1.128 1.145 1.168 1.207 1.234 1.269 1.293 + 1.300 1.325 1.358 1.397 1.406 1.430 1.459 1.521 + 1.546 1.568 1.609 1.632 1.699 1.756 1.831 1.860 + 2.215 2.290 2.319 2.330 2.415 2.433 2.507 2.568 + 2.574 2.628 2.664 2.708 2.791 2.799 2.823 2.844 + 2.880 2.913 2.954 2.981 3.008 3.061 3.072 3.090 + 3.099 3.118 3.134 3.160 3.219 3.247 3.289 3.302 + 3.319 3.344 3.369 3.399 3.420 3.432 3.473 3.489 + 3.514 3.526 3.538 3.577 3.640 3.673 3.707 3.732 + 3.761 3.771 3.806 3.826 3.845 3.887 3.921 3.943 + 3.976 4.001 4.013 4.033 4.042 4.059 4.092 4.107 + 4.178 4.204 4.217 4.233 4.252 4.295 4.313 4.368 + 4.399 4.456 4.486 4.653 4.702 4.722 4.776 4.793 + 4.832 4.835 4.896 4.949 5.010 5.035 5.156 5.171 + 5.179 5.268 5.285 5.309 5.310 5.376 5.381 5.461 + 5.487 5.536 5.660 5.750 5.778 5.798 5.869 5.898 + 5.952 6.106 6.159 6.706 11.813 12.900 13.476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336270 0.000000 + 2 C -0.087330 0.000000 + 3 N -0.441098 0.000000 + 4 H 0.105636 0.000000 + 5 H 0.109029 0.000000 + 6 H 0.107292 0.000000 + 7 H 0.095743 0.000000 + 8 H 0.089497 0.000000 + 9 H 0.179082 0.000000 + 10 H 0.178419 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5643 Y -0.4472 Z 1.0302 + Tot 1.2568 + Quadrupole Moments (Debye-Ang) + XX -21.6632 XY 0.8091 YY -19.6437 + XZ -2.4332 YZ 0.4203 ZZ -21.2046 + Octopole Moments (Debye-Ang^2) + XXX -4.0740 XXY 0.1436 XYY -2.8419 + YYY -0.8478 XXZ 6.2077 XYZ -0.2144 + YYZ 0.3920 XZZ -1.1233 YZZ 0.1862 + ZZZ 4.2897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -178.4658 XXXY 4.8279 XXYY -39.3509 + XYYY 2.9992 YYYY -61.1922 XXXZ -8.5368 + XXYZ -0.8069 XYYZ 1.2830 YYYZ -1.7657 + XXZZ -37.2796 XYZZ -0.6668 YYZZ -16.0152 + XZZZ -1.3024 YZZZ -1.6834 ZZZZ -39.0437 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029157 0.0103060 -0.0015583 0.0004256 -0.0002561 0.0006708 + 2 -0.0015171 -0.0065599 0.0019656 -0.0001488 0.0002974 -0.0005955 + 3 0.0033422 -0.0066181 0.0047176 0.0000565 -0.0000909 -0.0000367 + 7 8 9 10 + 1 -0.0076357 -0.0030960 0.0008903 -0.0026623 + 2 0.0031509 0.0018076 -0.0009438 0.0025434 + 3 0.0044384 -0.0028605 -0.0028856 -0.0000628 + Max gradient component = 1.031E-02 + RMS gradient = 3.546E-03 + Gradient time: CPU 6.09 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2728536704 -0.2613844093 -0.0887170276 + 2 C -0.0171903903 0.5359857328 0.0193944183 + 3 N -1.2301115081 -0.2728562040 -0.1537337258 + 4 H 2.1474910794 0.3839501548 -0.0197851011 + 5 H 1.3147756066 -0.7772099559 -1.0489826241 + 6 H 1.3342142982 -1.0101402674 0.7018580212 + 7 H -0.0717572287 1.3645948294 -0.6911501296 + 8 H -0.0645602542 1.0331457315 0.9892989693 + 9 H -1.0168597803 -1.2446798236 -0.3355001675 + 10 H -1.8648586400 -0.2030082554 0.6276751074 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148114681 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.148 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.963196 0.045000 0.060156 0.071798 0.081372 0.082717 + 0.083768 0.122374 0.140976 0.160000 0.162293 0.232703 + 0.312086 0.344807 0.347153 0.347415 0.348721 0.349329 + 0.359848 0.458185 0.463304 1.043630 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003206 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00084677 + Step Taken. Stepsize is 0.077455 + + Maximum Tolerance Cnvgd? + Gradient 0.006056 0.000300 NO + Displacement 0.036541 0.001200 NO + Energy change 0.001255 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2625740268 -0.2580309959 -0.0923909898 + 2 C -0.0205401956 0.5408115509 0.0225245827 + 3 N -1.2227106621 -0.2821127370 -0.1546648819 + 4 H 2.1381819912 0.3853360130 -0.0213015676 + 5 H 1.3034785195 -0.7717324544 -1.0539098462 + 6 H 1.3191524887 -1.0079960166 0.6968098407 + 7 H -0.0483292947 1.3674587213 -0.6919981028 + 8 H -0.0575584974 1.0330882042 0.9971888971 + 9 H -1.0015393194 -1.2543702840 -0.3167637801 + 10 H -1.8687122039 -0.2040544687 0.6148635884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0622014587 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515829 + N ( 3) 2.486181 1.467588 + H ( 4) 1.088882 2.164757 3.429121 + H ( 5) 1.090908 2.152791 2.725803 1.761198 + H ( 6) 1.090177 2.155978 2.777226 1.768578 1.766659 + H ( 7) 2.172605 1.093005 2.094990 2.489022 2.556267 3.072715 + H ( 8) 2.144044 1.092555 2.100976 2.505630 3.052344 2.480239 + H ( 9) 2.483796 2.073681 1.010187 3.554404 2.467677 2.544335 + H ( 10) 3.210619 2.078805 1.007762 4.099669 3.629030 3.288696 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721988 + H ( 9) 2.814853 2.801792 + H ( 10) 2.737030 2.226426 1.650176 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0878204424 3.49E-02 + 2 -134.9348722251 1.34E-02 + 3 -135.0976704348 3.95E-03 + 4 -135.1185777044 2.89E-03 + 5 -135.1484357647 2.72E-04 + 6 -135.1486997932 6.07E-05 + 7 -135.1487150952 1.04E-05 + 8 -135.1487155685 2.70E-06 + 9 -135.1487155965 8.30E-07 + 10 -135.1487155995 2.10E-07 + 11 -135.1487155997 3.01E-08 + 12 -135.1487155997 4.45E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.00 s + SCF energy in the final basis set = -135.1487155997 + Total energy in the final basis set = -135.1487155997 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.443 -0.423 -0.406 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.156 0.169 0.231 + 0.251 0.291 0.308 0.354 0.366 0.383 0.456 0.465 + 0.474 0.481 0.498 0.507 0.521 0.536 0.562 0.572 + 0.596 0.610 0.630 0.657 0.720 0.810 0.824 0.873 + 0.911 0.972 1.011 1.018 1.038 1.056 1.088 1.090 + 1.124 1.133 1.150 1.168 1.208 1.234 1.264 1.293 + 1.300 1.324 1.359 1.394 1.404 1.433 1.463 1.523 + 1.548 1.567 1.609 1.630 1.701 1.759 1.835 1.858 + 2.217 2.296 2.321 2.333 2.423 2.438 2.504 2.571 + 2.578 2.624 2.659 2.714 2.792 2.799 2.824 2.848 + 2.881 2.914 2.952 2.987 3.009 3.064 3.072 3.090 + 3.103 3.113 3.133 3.160 3.221 3.246 3.291 3.302 + 3.321 3.342 3.365 3.403 3.420 3.434 3.474 3.491 + 3.519 3.529 3.541 3.582 3.640 3.673 3.708 3.736 + 3.763 3.779 3.810 3.835 3.851 3.887 3.921 3.942 + 3.975 3.997 4.011 4.033 4.045 4.062 4.091 4.108 + 4.183 4.209 4.217 4.240 4.254 4.296 4.316 4.373 + 4.402 4.459 4.493 4.647 4.713 4.728 4.780 4.796 + 4.834 4.837 4.882 4.951 4.991 5.027 5.160 5.177 + 5.186 5.276 5.289 5.310 5.321 5.384 5.389 5.467 + 5.491 5.536 5.663 5.749 5.781 5.801 5.865 5.903 + 5.957 6.110 6.157 6.710 11.820 12.941 13.515 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.443 -0.423 -0.406 -0.293 + -- Virtual -- + 0.068 0.103 0.108 0.131 0.150 0.156 0.169 0.231 + 0.251 0.291 0.308 0.354 0.366 0.383 0.456 0.465 + 0.474 0.481 0.498 0.507 0.521 0.536 0.562 0.572 + 0.596 0.610 0.630 0.657 0.720 0.810 0.824 0.873 + 0.911 0.972 1.011 1.018 1.038 1.056 1.088 1.090 + 1.124 1.133 1.150 1.168 1.208 1.234 1.264 1.293 + 1.300 1.324 1.359 1.394 1.404 1.433 1.463 1.523 + 1.548 1.567 1.609 1.630 1.701 1.759 1.835 1.858 + 2.217 2.296 2.321 2.333 2.423 2.438 2.504 2.571 + 2.578 2.624 2.659 2.714 2.792 2.799 2.824 2.848 + 2.881 2.914 2.952 2.987 3.009 3.064 3.072 3.090 + 3.103 3.113 3.133 3.160 3.221 3.246 3.291 3.302 + 3.321 3.342 3.365 3.403 3.420 3.434 3.474 3.491 + 3.519 3.529 3.541 3.582 3.640 3.673 3.708 3.736 + 3.763 3.779 3.810 3.835 3.851 3.887 3.921 3.942 + 3.975 3.997 4.011 4.033 4.045 4.062 4.091 4.108 + 4.183 4.209 4.217 4.240 4.254 4.296 4.316 4.373 + 4.402 4.459 4.493 4.647 4.713 4.728 4.780 4.796 + 4.834 4.837 4.882 4.951 4.991 5.027 5.160 5.177 + 5.186 5.276 5.289 5.310 5.321 5.384 5.389 5.467 + 5.491 5.536 5.663 5.749 5.781 5.801 5.865 5.903 + 5.957 6.110 6.157 6.710 11.820 12.941 13.515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337019 0.000000 + 2 C -0.083708 0.000000 + 3 N -0.440472 0.000000 + 4 H 0.104969 0.000000 + 5 H 0.109566 0.000000 + 6 H 0.106268 0.000000 + 7 H 0.093294 0.000000 + 8 H 0.089394 0.000000 + 9 H 0.179578 0.000000 + 10 H 0.178130 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5456 Y -0.4273 Z 1.0418 + Tot 1.2512 + Quadrupole Moments (Debye-Ang) + XX -21.6391 XY 0.8136 YY -19.6247 + XZ -2.4585 YZ 0.3783 ZZ -21.2454 + Octopole Moments (Debye-Ang^2) + XXX -4.3184 XXY 0.2479 XYY -2.7839 + YYY -0.9081 XXZ 6.1818 XYZ -0.1587 + YYZ 0.4241 XZZ -1.0066 YZZ 0.2582 + ZZZ 4.3182 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.1249 XXXY 4.3018 XXYY -39.1265 + XYYY 2.7634 YYYY -61.4631 XXXZ -8.3841 + XXYZ -0.8847 XYYZ 1.2244 YYYZ -1.8730 + XXZZ -37.0602 XYZZ -0.7969 YYZZ -16.1169 + XZZZ -1.1858 YZZZ -1.7603 ZZZZ -39.1043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001287 0.0081681 -0.0011639 -0.0000543 -0.0000278 -0.0000268 + 2 -0.0003198 -0.0047314 -0.0015193 0.0000641 0.0001698 -0.0000876 + 3 0.0022948 -0.0061499 0.0053494 0.0000394 -0.0000972 -0.0001152 + 7 8 9 10 + 1 -0.0037797 -0.0017904 0.0000905 -0.0015444 + 2 0.0029024 0.0019098 -0.0003692 0.0019810 + 3 0.0036470 -0.0014499 -0.0027340 -0.0007844 + Max gradient component = 8.168E-03 + RMS gradient = 2.734E-03 + Gradient time: CPU 6.09 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2625740268 -0.2580309959 -0.0923909898 + 2 C -0.0205401956 0.5408115509 0.0225245827 + 3 N -1.2227106621 -0.2821127370 -0.1546648819 + 4 H 2.1381819912 0.3853360130 -0.0213015676 + 5 H 1.3034785195 -0.7717324544 -1.0539098462 + 6 H 1.3191524887 -1.0079960166 0.6968098407 + 7 H -0.0483292947 1.3674587213 -0.6919981028 + 8 H -0.0575584974 1.0330882042 0.9971888971 + 9 H -1.0015393194 -1.2543702840 -0.3167637801 + 10 H -1.8687122039 -0.2040544687 0.6148635884 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148715600 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.949973 0.033733 0.045021 0.070728 0.077487 0.082705 + 0.083765 0.106989 0.136475 0.159924 0.160000 0.166105 + 0.229007 0.327577 0.344798 0.347142 0.347233 0.348113 + 0.349300 0.378362 0.457107 0.463629 1.063518 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000008 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080565 + Step Taken. Stepsize is 0.147927 + + Maximum Tolerance Cnvgd? + Gradient 0.002914 0.000300 NO + Displacement 0.064661 0.001200 NO + Energy change -0.000601 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148686 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2518661505 -0.2541604134 -0.0974127697 + 2 C -0.0298683781 0.5460621880 0.0318816704 + 3 N -1.2143898122 -0.2889391483 -0.1619038465 + 4 H 2.1298353866 0.3859606384 -0.0249336697 + 5 H 1.2876190836 -0.7604018014 -1.0630477594 + 6 H 1.3114368403 -1.0108559090 0.6852490845 + 7 H -0.0225635962 1.3622540619 -0.6953572133 + 8 H -0.0543591380 1.0258606610 1.0143132557 + 9 H -0.9730847804 -1.2616878394 -0.2736577857 + 10 H -1.8824949030 -0.1956949049 0.5852267743 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2619442495 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516548 + N ( 3) 2.467344 1.462146 + H ( 4) 1.088962 2.166375 3.414395 + H ( 5) 1.090876 2.154412 2.700812 1.761010 + H ( 6) 1.090274 2.156382 2.760187 1.767833 1.766306 + H ( 7) 2.143480 1.093206 2.105104 2.456713 2.521397 3.052422 + H ( 8) 2.140237 1.093608 2.111364 2.502042 3.050749 2.474247 + H ( 9) 2.448792 2.061788 1.008443 3.522034 2.446468 2.490273 + H ( 10) 3.208369 2.070898 1.006610 4.099928 3.617364 3.297831 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742741 + H ( 9) 2.822480 2.781331 + H ( 10) 2.743437 2.240177 1.643487 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0985312784 3.50E-02 + 2 -134.9356996454 1.34E-02 + 3 -135.0981273778 3.95E-03 + 4 -135.1190705679 2.89E-03 + 5 -135.1489486450 2.68E-04 + 6 -135.1492048167 6.09E-05 + 7 -135.1492201659 1.05E-05 + 8 -135.1492206495 2.56E-06 + 9 -135.1492206748 8.00E-07 + 10 -135.1492206775 2.16E-07 + 11 -135.1492206777 2.97E-08 + 12 -135.1492206777 4.15E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.54 s + SCF energy in the final basis set = -135.1492206777 + Total energy in the final basis set = -135.1492206777 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.692 -0.563 -0.518 + -0.503 -0.441 -0.421 -0.408 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.169 0.232 + 0.250 0.290 0.310 0.355 0.367 0.385 0.455 0.464 + 0.474 0.481 0.497 0.507 0.520 0.536 0.560 0.571 + 0.597 0.612 0.635 0.658 0.716 0.812 0.830 0.875 + 0.911 0.968 1.012 1.015 1.039 1.055 1.084 1.094 + 1.124 1.137 1.158 1.167 1.208 1.231 1.260 1.292 + 1.302 1.324 1.360 1.389 1.403 1.438 1.466 1.528 + 1.549 1.566 1.608 1.630 1.702 1.762 1.838 1.854 + 2.219 2.300 2.319 2.336 2.432 2.443 2.494 2.576 + 2.581 2.623 2.655 2.721 2.797 2.801 2.827 2.851 + 2.885 2.913 2.949 2.993 3.012 3.064 3.077 3.086 + 3.106 3.109 3.135 3.159 3.223 3.244 3.291 3.301 + 3.324 3.343 3.361 3.407 3.422 3.435 3.475 3.490 + 3.517 3.533 3.551 3.589 3.639 3.675 3.704 3.740 + 3.763 3.783 3.814 3.843 3.868 3.887 3.914 3.937 + 3.971 3.991 4.010 4.029 4.049 4.067 4.084 4.110 + 4.185 4.209 4.220 4.248 4.260 4.292 4.318 4.376 + 4.406 4.463 4.501 4.641 4.727 4.738 4.787 4.798 + 4.838 4.840 4.864 4.958 4.969 5.024 5.165 5.184 + 5.201 5.283 5.294 5.310 5.332 5.383 5.396 5.474 + 5.489 5.543 5.667 5.750 5.782 5.803 5.857 5.909 + 5.965 6.110 6.169 6.718 11.837 13.022 13.521 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.692 -0.563 -0.518 + -0.503 -0.441 -0.421 -0.408 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.169 0.232 + 0.250 0.290 0.310 0.355 0.367 0.385 0.455 0.464 + 0.474 0.481 0.497 0.507 0.520 0.536 0.560 0.571 + 0.597 0.612 0.635 0.658 0.716 0.812 0.830 0.875 + 0.911 0.968 1.012 1.015 1.039 1.055 1.084 1.094 + 1.124 1.137 1.158 1.167 1.208 1.231 1.260 1.292 + 1.302 1.324 1.360 1.389 1.403 1.438 1.466 1.528 + 1.549 1.566 1.608 1.630 1.702 1.762 1.838 1.854 + 2.219 2.300 2.319 2.336 2.432 2.443 2.494 2.576 + 2.581 2.623 2.655 2.721 2.797 2.801 2.827 2.851 + 2.885 2.913 2.949 2.993 3.012 3.064 3.077 3.086 + 3.106 3.109 3.135 3.159 3.223 3.244 3.291 3.301 + 3.324 3.343 3.361 3.407 3.422 3.435 3.475 3.490 + 3.517 3.533 3.551 3.589 3.639 3.675 3.704 3.740 + 3.763 3.783 3.814 3.843 3.868 3.887 3.914 3.937 + 3.971 3.991 4.010 4.029 4.049 4.067 4.084 4.110 + 4.185 4.209 4.220 4.248 4.260 4.292 4.318 4.376 + 4.406 4.463 4.501 4.641 4.727 4.738 4.787 4.798 + 4.838 4.840 4.864 4.958 4.969 5.024 5.165 5.184 + 5.201 5.283 5.294 5.310 5.332 5.383 5.396 5.474 + 5.489 5.543 5.667 5.750 5.782 5.803 5.857 5.909 + 5.965 6.110 6.169 6.718 11.837 13.022 13.521 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340028 0.000000 + 2 C -0.081042 0.000000 + 3 N -0.434383 0.000000 + 4 H 0.105126 0.000000 + 5 H 0.111285 0.000000 + 6 H 0.104520 0.000000 + 7 H 0.090456 0.000000 + 8 H 0.089203 0.000000 + 9 H 0.178467 0.000000 + 10 H 0.176396 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5150 Y -0.4001 Z 1.0816 + Tot 1.2630 + Quadrupole Moments (Debye-Ang) + XX -21.5436 XY 0.7604 YY -19.6556 + XZ -2.5131 YZ 0.2714 ZZ -21.3402 + Octopole Moments (Debye-Ang^2) + XXX -4.6801 XXY 0.4431 XYY -2.6554 + YYY -1.0749 XXZ 6.1707 XYZ -0.0560 + YYZ 0.5408 XZZ -0.7728 YZZ 0.3910 + ZZZ 4.3871 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.1047 XXXY 3.7499 XXYY -38.9473 + XYYY 2.6364 YYYY -61.7241 XXXZ -8.2428 + XXYZ -1.0460 XYYZ 1.0680 YYYZ -2.1641 + XXZZ -37.0075 XYZZ -0.9222 YYZZ -16.2439 + XZZZ -1.1462 YZZZ -1.9193 ZZZZ -39.2689 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013064 0.0004563 0.0007928 -0.0000047 0.0002936 -0.0003328 + 2 0.0006115 -0.0026332 -0.0025142 0.0000525 0.0000121 0.0001911 + 3 0.0005105 -0.0037545 0.0053908 0.0000222 -0.0000383 -0.0001352 + 7 8 9 10 + 1 0.0004338 -0.0004091 0.0001136 -0.0000369 + 2 0.0010793 0.0009189 0.0011803 0.0011018 + 3 0.0013178 0.0003293 -0.0022910 -0.0013517 + Max gradient component = 5.391E-03 + RMS gradient = 1.568E-03 + Gradient time: CPU 6.16 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2518661505 -0.2541604134 -0.0974127697 + 2 C -0.0298683781 0.5460621880 0.0318816704 + 3 N -1.2143898122 -0.2889391483 -0.1619038465 + 4 H 2.1298353866 0.3859606384 -0.0249336697 + 5 H 1.2876190836 -0.7604018014 -1.0630477594 + 6 H 1.3114368403 -1.0108559090 0.6852490845 + 7 H -0.0225635962 1.3622540619 -0.6953572133 + 8 H -0.0543591380 1.0258606610 1.0143132557 + 9 H -0.9730847804 -1.2616878394 -0.2736577857 + 10 H -1.8824949030 -0.1956949049 0.5852267743 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149220678 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932256 0.019985 0.045012 0.071246 0.079617 0.082739 + 0.083782 0.115196 0.140649 0.159991 0.160000 0.161759 + 0.166826 0.233313 0.334252 0.344796 0.347153 0.347401 + 0.349127 0.358196 0.377982 0.458874 0.470011 1.095462 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000108 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022701 + Step Taken. Stepsize is 0.097911 + + Maximum Tolerance Cnvgd? + Gradient 0.001747 0.000300 NO + Displacement 0.053147 0.001200 NO + Energy change -0.000505 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086675 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2503302378 -0.2528931985 -0.0990238483 + 2 C -0.0331086607 0.5482394374 0.0381536604 + 3 N -1.2126853374 -0.2905894962 -0.1712882175 + 4 H 2.1283500407 0.3869955879 -0.0262011311 + 5 H 1.2803993778 -0.7522858977 -1.0683388490 + 6 H 1.3154153535 -1.0153628152 0.6780653594 + 7 H -0.0148460812 1.3580679430 -0.6961779499 + 8 H -0.0534013727 1.0208210256 1.0234067317 + 9 H -0.9644521931 -1.2659761027 -0.2436801483 + 10 H -1.8920045115 -0.1886189507 0.5654421331 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2556248063 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519160 + N ( 3) 2.464364 1.462498 + H ( 4) 1.088889 2.168420 3.412139 + H ( 5) 1.090811 2.154297 2.689486 1.761543 + H ( 6) 1.090625 2.161679 2.763692 1.767332 1.766455 + H ( 7) 2.133649 1.093343 2.104376 2.446455 2.503948 3.048166 + H ( 8) 2.140541 1.092918 2.119206 2.502689 3.049317 2.477693 + H ( 9) 2.439779 2.058691 1.009078 3.513551 2.446078 2.471885 + H ( 10) 3.212462 2.067967 1.007295 4.104220 3.612632 3.314171 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752767 + H ( 9) 2.827033 2.768567 + H ( 10) 2.740009 2.247874 1.635766 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0962402984 3.50E-02 + 2 -134.9353413373 1.34E-02 + 3 -135.0981969791 3.96E-03 + 4 -135.1191948978 2.89E-03 + 5 -135.1491114124 2.71E-04 + 6 -135.1493727978 6.10E-05 + 7 -135.1493882092 1.07E-05 + 8 -135.1493887071 2.53E-06 + 9 -135.1493887319 7.95E-07 + 10 -135.1493887346 2.21E-07 + 11 -135.1493887347 2.99E-08 + 12 -135.1493887347 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.78 s + SCF energy in the final basis set = -135.1493887347 + Total energy in the final basis set = -135.1493887347 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.692 -0.562 -0.519 + -0.503 -0.441 -0.420 -0.408 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.155 0.169 0.231 + 0.249 0.290 0.311 0.355 0.367 0.385 0.453 0.464 + 0.473 0.481 0.496 0.506 0.519 0.536 0.559 0.571 + 0.598 0.612 0.638 0.658 0.714 0.813 0.832 0.875 + 0.911 0.965 1.011 1.013 1.040 1.055 1.081 1.096 + 1.123 1.138 1.160 1.165 1.208 1.229 1.261 1.291 + 1.304 1.324 1.360 1.385 1.404 1.439 1.466 1.531 + 1.548 1.566 1.608 1.632 1.701 1.763 1.837 1.854 + 2.219 2.299 2.315 2.336 2.432 2.444 2.488 2.575 + 2.583 2.622 2.653 2.723 2.798 2.802 2.828 2.850 + 2.887 2.912 2.947 2.995 3.014 3.060 3.081 3.084 + 3.105 3.107 3.136 3.159 3.223 3.242 3.290 3.300 + 3.323 3.342 3.363 3.406 3.421 3.433 3.473 3.489 + 3.514 3.532 3.556 3.591 3.637 3.674 3.699 3.741 + 3.764 3.782 3.816 3.846 3.875 3.886 3.907 3.933 + 3.969 3.987 4.008 4.026 4.050 4.070 4.079 4.112 + 4.183 4.203 4.223 4.244 4.265 4.289 4.318 4.373 + 4.408 4.465 4.502 4.641 4.730 4.745 4.789 4.798 + 4.837 4.840 4.859 4.953 4.967 5.025 5.163 5.185 + 5.209 5.284 5.296 5.310 5.334 5.380 5.392 5.475 + 5.486 5.549 5.662 5.743 5.778 5.801 5.851 5.907 + 5.964 6.101 6.170 6.724 11.837 13.018 13.505 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.692 -0.562 -0.519 + -0.503 -0.441 -0.420 -0.408 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.155 0.169 0.231 + 0.249 0.290 0.311 0.355 0.367 0.385 0.453 0.464 + 0.473 0.481 0.496 0.506 0.519 0.536 0.559 0.571 + 0.598 0.612 0.638 0.658 0.714 0.813 0.832 0.875 + 0.911 0.965 1.011 1.013 1.040 1.055 1.081 1.096 + 1.123 1.138 1.160 1.165 1.208 1.229 1.261 1.291 + 1.304 1.324 1.360 1.385 1.404 1.439 1.466 1.531 + 1.548 1.566 1.608 1.632 1.701 1.763 1.837 1.854 + 2.219 2.299 2.315 2.336 2.432 2.444 2.488 2.575 + 2.583 2.622 2.653 2.723 2.798 2.802 2.828 2.850 + 2.887 2.912 2.947 2.995 3.014 3.060 3.081 3.084 + 3.105 3.107 3.136 3.159 3.223 3.242 3.290 3.300 + 3.323 3.342 3.363 3.406 3.421 3.433 3.473 3.489 + 3.514 3.532 3.556 3.591 3.637 3.674 3.699 3.741 + 3.764 3.782 3.816 3.846 3.875 3.886 3.907 3.933 + 3.969 3.987 4.008 4.026 4.050 4.070 4.079 4.112 + 4.183 4.203 4.223 4.244 4.265 4.289 4.318 4.373 + 4.408 4.465 4.502 4.641 4.730 4.745 4.789 4.798 + 4.837 4.840 4.859 4.953 4.967 5.025 5.163 5.185 + 5.209 5.284 5.296 5.310 5.334 5.380 5.392 5.475 + 5.486 5.549 5.662 5.743 5.778 5.801 5.851 5.907 + 5.964 6.101 6.170 6.724 11.837 13.018 13.505 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341423 0.000000 + 2 C -0.081939 0.000000 + 3 N -0.429968 0.000000 + 4 H 0.105568 0.000000 + 5 H 0.112679 0.000000 + 6 H 0.103632 0.000000 + 7 H 0.090503 0.000000 + 8 H 0.089718 0.000000 + 9 H 0.176954 0.000000 + 10 H 0.174276 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5076 Y -0.3813 Z 1.1196 + Tot 1.2871 + Quadrupole Moments (Debye-Ang) + XX -21.4939 XY 0.7235 YY -19.6667 + XZ -2.5452 YZ 0.1888 ZZ -21.4113 + Octopole Moments (Debye-Ang^2) + XXX -4.8501 XXY 0.5351 XYY -2.6037 + YYY -1.1489 XXZ 6.1956 XYZ 0.0099 + YYZ 0.6492 XZZ -0.6236 YZZ 0.4745 + ZZZ 4.4844 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3620 XXXY 3.5368 XXYY -38.9486 + XYYY 2.6060 YYYY -61.7807 XXXZ -8.2703 + XXYZ -1.1594 XYYZ 0.9418 YYYZ -2.3901 + XXZZ -37.1869 XYZZ -0.9843 YYZZ -16.3053 + XZZZ -1.2940 YZZZ -2.0310 ZZZZ -39.4056 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006707 -0.0025537 0.0010526 0.0000011 0.0001700 -0.0001415 + 2 0.0005547 -0.0004232 -0.0017250 0.0000069 0.0000284 0.0000343 + 3 0.0000413 -0.0012758 0.0037730 0.0000337 -0.0000845 -0.0000697 + 7 8 9 10 + 1 0.0015175 0.0003173 -0.0000194 0.0003269 + 2 0.0000482 0.0002472 0.0009767 0.0002518 + 3 -0.0001073 0.0004991 -0.0018713 -0.0009384 + Max gradient component = 3.773E-03 + RMS gradient = 1.091E-03 + Gradient time: CPU 6.10 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2503302378 -0.2528931985 -0.0990238483 + 2 C -0.0331086607 0.5482394374 0.0381536604 + 3 N -1.2126853374 -0.2905894962 -0.1712882175 + 4 H 2.1283500407 0.3869955879 -0.0262011311 + 5 H 1.2803993778 -0.7522858977 -1.0683388490 + 6 H 1.3154153535 -1.0153628152 0.6780653594 + 7 H -0.0148460812 1.3580679430 -0.6961779499 + 8 H -0.0534013727 1.0208210256 1.0234067317 + 9 H -0.9644521931 -1.2659761027 -0.2436801483 + 10 H -1.8920045115 -0.1886189507 0.5654421331 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149388735 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010457 0.045009 0.072927 0.081563 0.082785 0.083764 + 0.120279 0.138115 0.159897 0.160000 0.160005 0.161610 + 0.165992 0.234004 0.327896 0.345159 0.347163 0.347462 + 0.348873 0.349865 0.380075 0.457547 0.463348 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00021623 + Step Taken. Stepsize is 0.125696 + + Maximum Tolerance Cnvgd? + Gradient 0.001624 0.000300 NO + Displacement 0.073244 0.001200 NO + Energy change -0.000168 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.103522 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2506480982 -0.2526197592 -0.1012404896 + 2 C -0.0344243713 0.5490301625 0.0436774975 + 3 N -1.2123923277 -0.2908392176 -0.1868233269 + 4 H 2.1277623124 0.3880443635 -0.0255871993 + 5 H 1.2759674355 -0.7426109177 -1.0752541942 + 6 H 1.3204446477 -1.0222178312 0.6685944522 + 7 H -0.0113598641 1.3539777105 -0.6952862363 + 8 H -0.0567706345 1.0131075751 1.0316430095 + 9 H -0.9574113017 -1.2686786739 -0.2037881195 + 10 H -1.8984671413 -0.1787958792 0.5444223472 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2149450605 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521531 + N ( 3) 2.464823 1.464964 + H ( 4) 1.088808 2.169278 3.412259 + H ( 5) 1.090612 2.153479 2.680549 1.762310 + H ( 6) 1.090779 2.166798 2.771627 1.767057 1.766682 + H ( 7) 2.127607 1.092950 2.099151 2.440772 2.489432 3.046339 + H ( 8) 2.143556 1.091761 2.126123 2.506117 3.049222 2.484165 + H ( 9) 2.432780 2.053585 1.010680 3.506392 2.454421 2.451616 + H ( 10) 3.215472 2.062797 1.008946 4.105696 3.608085 3.329891 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760835 + H ( 9) 2.831062 2.746633 + H ( 10) 2.729001 2.247190 1.622729 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0918312568 3.49E-02 + 2 -134.9345994751 1.34E-02 + 3 -135.0981898138 3.96E-03 + 4 -135.1192661676 2.89E-03 + 5 -135.1492351716 2.76E-04 + 6 -135.1495082062 6.14E-05 + 7 -135.1495237843 1.09E-05 + 8 -135.1495243080 2.54E-06 + 9 -135.1495243331 8.04E-07 + 10 -135.1495243358 2.26E-07 + 11 -135.1495243360 3.01E-08 + 12 -135.1495243359 4.35E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.86 s + SCF energy in the final basis set = -135.1495243359 + Total energy in the final basis set = -135.1495243359 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.502 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.169 0.231 + 0.248 0.290 0.311 0.355 0.366 0.385 0.450 0.464 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.812 0.833 0.875 + 0.911 0.962 1.008 1.012 1.039 1.056 1.078 1.099 + 1.122 1.138 1.162 1.164 1.208 1.228 1.262 1.289 + 1.306 1.324 1.358 1.382 1.408 1.437 1.465 1.534 + 1.544 1.566 1.606 1.634 1.697 1.762 1.832 1.856 + 2.218 2.297 2.311 2.336 2.429 2.445 2.482 2.572 + 2.588 2.622 2.652 2.724 2.798 2.804 2.829 2.846 + 2.889 2.908 2.947 2.996 3.016 3.053 3.083 3.086 + 3.104 3.106 3.138 3.161 3.223 3.240 3.289 3.298 + 3.324 3.339 3.368 3.406 3.420 3.431 3.468 3.488 + 3.511 3.529 3.559 3.593 3.633 3.671 3.694 3.741 + 3.766 3.781 3.817 3.848 3.876 3.886 3.898 3.930 + 3.968 3.983 4.006 4.021 4.049 4.069 4.076 4.111 + 4.180 4.195 4.227 4.235 4.269 4.286 4.319 4.364 + 4.415 4.469 4.501 4.644 4.731 4.752 4.794 4.799 + 4.832 4.841 4.862 4.946 4.969 5.030 5.159 5.188 + 5.218 5.284 5.297 5.309 5.335 5.376 5.384 5.475 + 5.482 5.556 5.650 5.732 5.773 5.799 5.845 5.901 + 5.958 6.088 6.171 6.733 11.835 12.977 13.492 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.502 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.169 0.231 + 0.248 0.290 0.311 0.355 0.366 0.385 0.450 0.464 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.812 0.833 0.875 + 0.911 0.962 1.008 1.012 1.039 1.056 1.078 1.099 + 1.122 1.138 1.162 1.164 1.208 1.228 1.262 1.289 + 1.306 1.324 1.358 1.382 1.408 1.437 1.465 1.534 + 1.544 1.566 1.606 1.634 1.697 1.762 1.832 1.856 + 2.218 2.297 2.311 2.336 2.429 2.445 2.482 2.572 + 2.588 2.622 2.652 2.724 2.798 2.804 2.829 2.846 + 2.889 2.908 2.947 2.996 3.016 3.053 3.083 3.086 + 3.104 3.106 3.138 3.161 3.223 3.240 3.289 3.298 + 3.324 3.339 3.368 3.406 3.420 3.431 3.468 3.488 + 3.511 3.529 3.559 3.593 3.633 3.671 3.694 3.741 + 3.766 3.781 3.817 3.848 3.876 3.886 3.898 3.930 + 3.968 3.983 4.006 4.021 4.049 4.069 4.076 4.111 + 4.180 4.195 4.227 4.235 4.269 4.286 4.319 4.364 + 4.415 4.469 4.501 4.644 4.731 4.752 4.794 4.799 + 4.832 4.841 4.862 4.946 4.969 5.030 5.159 5.188 + 5.218 5.284 5.297 5.309 5.335 5.376 5.384 5.475 + 5.482 5.556 5.650 5.732 5.773 5.799 5.845 5.901 + 5.958 6.088 6.171 6.733 11.835 12.977 13.492 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342201 0.000000 + 2 C -0.084639 0.000000 + 3 N -0.422958 0.000000 + 4 H 0.106142 0.000000 + 5 H 0.114649 0.000000 + 6 H 0.102485 0.000000 + 7 H 0.091697 0.000000 + 8 H 0.090102 0.000000 + 9 H 0.174089 0.000000 + 10 H 0.170634 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5152 Y -0.3545 Z 1.1806 + Tot 1.3360 + Quadrupole Moments (Debye-Ang) + XX -21.4752 XY 0.6638 YY -19.6804 + XZ -2.6027 YZ 0.0707 ZZ -21.4938 + Octopole Moments (Debye-Ang^2) + XXX -4.9096 XXY 0.6547 XYY -2.5472 + YYY -1.1639 XXZ 6.2681 XYZ 0.1080 + YYZ 0.8281 XZZ -0.4566 YZZ 0.5706 + ZZZ 4.7034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.1898 XXXY 3.3428 XXYY -38.9915 + XYYY 2.5807 YYYY -61.7456 XXXZ -8.3674 + XXYZ -1.2981 XYYZ 0.7550 YYYZ -2.6964 + XXZZ -37.4625 XYZZ -1.0489 YYZZ -16.3678 + XZZZ -1.5872 YZZZ -2.1628 ZZZZ -39.6062 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002472 -0.0038454 0.0007921 -0.0000615 0.0000028 0.0000397 + 2 0.0000471 0.0015513 0.0000131 0.0000458 0.0001047 -0.0000592 + 3 -0.0002380 0.0016144 0.0006009 0.0000181 -0.0001050 -0.0000915 + 7 8 9 10 + 1 0.0017363 0.0004899 -0.0001102 0.0007092 + 2 -0.0011032 -0.0004278 0.0007141 -0.0008860 + 3 -0.0013438 0.0002860 -0.0008285 0.0000876 + Max gradient component = 3.845E-03 + RMS gradient = 1.000E-03 + Gradient time: CPU 6.16 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2506480982 -0.2526197592 -0.1012404896 + 2 C -0.0344243713 0.5490301625 0.0436774975 + 3 N -1.2123923277 -0.2908392176 -0.1868233269 + 4 H 2.1277623124 0.3880443635 -0.0255871993 + 5 H 1.2759674355 -0.7426109177 -1.0752541942 + 6 H 1.3204446477 -1.0222178312 0.6685944522 + 7 H -0.0113598641 1.3539777105 -0.6952862363 + 8 H -0.0567706345 1.0131075751 1.0316430095 + 9 H -0.9574113017 -1.2686786739 -0.2037881195 + 10 H -1.8984671413 -0.1787958792 0.5444223472 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149524336 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010027 0.045011 0.072896 0.078712 0.082861 0.083784 + 0.107123 0.136337 0.159969 0.160000 0.160032 0.162153 + 0.165364 0.229585 0.325101 0.344798 0.346834 0.347222 + 0.347938 0.349214 0.383425 0.453951 0.461474 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005867 + Step Taken. Stepsize is 0.043255 + + Maximum Tolerance Cnvgd? + Gradient 0.001218 0.000300 NO + Displacement 0.023341 0.001200 NO + Energy change -0.000136 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030352 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2519734614 -0.2530162324 -0.1020532025 + 2 C -0.0330114989 0.5482633355 0.0432375108 + 3 N -1.2143343111 -0.2898857715 -0.1935172656 + 4 H 2.1287936991 0.3878256853 -0.0239576252 + 5 H 1.2778849195 -0.7404993733 -1.0771758884 + 6 H 1.3213474300 -1.0243112881 0.6661036293 + 7 H -0.0139904600 1.3547096677 -0.6936610438 + 8 H -0.0593741730 1.0104979842 1.0317172113 + 9 H -0.9579746514 -1.2689616101 -0.1920846534 + 10 H -1.8973175625 -0.1762248646 0.5417490680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1665978236 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521297 + N ( 3) 2.468279 1.467675 + H ( 4) 1.088848 2.168792 3.415340 + H ( 5) 1.090493 2.152832 2.682361 1.762507 + H ( 6) 1.090767 2.166851 2.776330 1.766999 1.766766 + H ( 7) 2.130128 1.092583 2.096584 2.444359 2.491170 3.048250 + H ( 8) 2.145119 1.091535 2.127470 2.508037 3.049866 2.486064 + H ( 9) 2.433952 2.052618 1.012083 3.507328 2.462057 2.447785 + H ( 10) 3.215340 2.061319 1.009951 4.104601 3.608495 3.330844 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759963 + H ( 9) 2.833079 2.738815 + H ( 10) 2.723402 2.241967 1.617081 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0883187022 3.49E-02 + 2 -134.9341170410 1.34E-02 + 3 -135.0981228864 3.97E-03 + 4 -135.1192557913 2.89E-03 + 5 -135.1492653531 2.80E-04 + 6 -135.1495461074 6.17E-05 + 7 -135.1495618198 1.11E-05 + 8 -135.1495623563 2.58E-06 + 9 -135.1495623820 8.20E-07 + 10 -135.1495623848 2.27E-07 + 11 -135.1495623850 3.01E-08 + 12 -135.1495623850 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.44 s + SCF energy in the final basis set = -135.1495623850 + Total energy in the final basis set = -135.1495623850 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.825 -0.692 -0.559 -0.521 + -0.501 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.101 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.384 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.811 0.832 0.875 + 0.910 0.961 1.007 1.013 1.040 1.056 1.078 1.099 + 1.121 1.137 1.162 1.164 1.208 1.228 1.263 1.289 + 1.307 1.324 1.356 1.382 1.410 1.436 1.463 1.534 + 1.542 1.566 1.605 1.636 1.695 1.761 1.831 1.856 + 2.217 2.295 2.309 2.336 2.426 2.444 2.481 2.570 + 2.589 2.623 2.652 2.725 2.797 2.804 2.828 2.843 + 2.890 2.906 2.948 2.996 3.015 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.239 3.289 3.298 + 3.325 3.337 3.370 3.406 3.418 3.431 3.467 3.487 + 3.509 3.529 3.558 3.592 3.630 3.668 3.693 3.739 + 3.767 3.780 3.816 3.848 3.874 3.884 3.894 3.930 + 3.968 3.983 4.005 4.020 4.048 4.066 4.075 4.111 + 4.178 4.190 4.227 4.232 4.269 4.286 4.320 4.359 + 4.418 4.469 4.500 4.645 4.730 4.753 4.795 4.800 + 4.830 4.842 4.867 4.946 4.968 5.032 5.157 5.188 + 5.221 5.282 5.295 5.309 5.335 5.376 5.381 5.474 + 5.480 5.558 5.641 5.725 5.771 5.798 5.843 5.897 + 5.951 6.082 6.168 6.736 11.827 12.936 13.491 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.825 -0.692 -0.559 -0.521 + -0.501 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.101 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.384 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.811 0.832 0.875 + 0.910 0.961 1.007 1.013 1.040 1.056 1.078 1.099 + 1.121 1.137 1.162 1.164 1.208 1.228 1.263 1.289 + 1.307 1.324 1.356 1.382 1.410 1.436 1.463 1.534 + 1.542 1.566 1.605 1.636 1.695 1.761 1.831 1.856 + 2.217 2.295 2.309 2.336 2.426 2.444 2.481 2.570 + 2.589 2.623 2.652 2.725 2.797 2.804 2.828 2.843 + 2.890 2.906 2.948 2.996 3.015 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.239 3.289 3.298 + 3.325 3.337 3.370 3.406 3.418 3.431 3.467 3.487 + 3.509 3.529 3.558 3.592 3.630 3.668 3.693 3.739 + 3.767 3.780 3.816 3.848 3.874 3.884 3.894 3.930 + 3.968 3.983 4.005 4.020 4.048 4.066 4.075 4.111 + 4.178 4.190 4.227 4.232 4.269 4.286 4.320 4.359 + 4.418 4.469 4.500 4.645 4.730 4.753 4.795 4.800 + 4.830 4.842 4.867 4.946 4.968 5.032 5.157 5.188 + 5.221 5.282 5.295 5.309 5.335 5.376 5.381 5.474 + 5.480 5.558 5.641 5.725 5.771 5.798 5.843 5.897 + 5.951 6.082 6.168 6.736 11.827 12.936 13.491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341846 0.000000 + 2 C -0.086188 0.000000 + 3 N -0.420282 0.000000 + 4 H 0.106350 0.000000 + 5 H 0.115289 0.000000 + 6 H 0.102175 0.000000 + 7 H 0.092718 0.000000 + 8 H 0.090050 0.000000 + 9 H 0.172618 0.000000 + 10 H 0.169117 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5311 Y -0.3462 Z 1.2061 + Tot 1.3626 + Quadrupole Moments (Debye-Ang) + XX -21.5009 XY 0.6427 YY -19.6793 + XZ -2.6326 YZ 0.0308 ZZ -21.5166 + Octopole Moments (Debye-Ang^2) + XXX -4.7961 XXY 0.6845 XYY -2.5357 + YYY -1.1275 XXZ 6.3301 XYZ 0.1457 + YYZ 0.9022 XZZ -0.4131 YZZ 0.5898 + ZZZ 4.8332 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.6814 XXXY 3.3136 XXYY -39.0468 + XYYY 2.5678 YYYY -61.6780 XXXZ -8.4693 + XXYZ -1.3350 XYYZ 0.6855 YYYZ -2.7889 + XXZZ -37.5866 XYZZ -1.0665 YYZZ -16.3819 + XZZZ -1.7401 YZZZ -2.1924 ZZZZ -39.6833 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004564 -0.0024045 -0.0000784 -0.0000414 -0.0000457 0.0000649 + 2 -0.0001300 0.0015603 0.0012049 0.0000683 0.0001572 -0.0000534 + 3 -0.0001128 0.0020094 -0.0009476 0.0000122 -0.0000805 -0.0001013 + 7 8 9 10 + 1 0.0011787 0.0002275 -0.0000751 0.0007176 + 2 -0.0011540 -0.0003862 0.0000746 -0.0013418 + 3 -0.0012956 0.0001026 -0.0002494 0.0006630 + Max gradient component = 2.404E-03 + RMS gradient = 8.630E-04 + Gradient time: CPU 6.05 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2519734614 -0.2530162324 -0.1020532025 + 2 C -0.0330114989 0.5482633355 0.0432375108 + 3 N -1.2143343111 -0.2898857715 -0.1935172656 + 4 H 2.1287936991 0.3878256853 -0.0239576252 + 5 H 1.2778849195 -0.7404993733 -1.0771758884 + 6 H 1.3213474300 -1.0243112881 0.6661036293 + 7 H -0.0139904600 1.3547096677 -0.6936610438 + 8 H -0.0593741730 1.0104979842 1.0317172113 + 9 H -0.9579746514 -1.2689616101 -0.1920846534 + 10 H -1.8973175625 -0.1762248646 0.5417490680 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149562385 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011579 0.045004 0.051347 0.074776 0.082738 0.083779 + 0.099592 0.136260 0.159960 0.160018 0.160071 0.161920 + 0.164967 0.228059 0.329357 0.344242 0.347123 0.347505 + 0.348366 0.349110 0.375776 0.454794 0.461406 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001527 + Step Taken. Stepsize is 0.016524 + + Maximum Tolerance Cnvgd? + Gradient 0.000605 0.000300 NO + Displacement 0.009621 0.001200 NO + Energy change -0.000038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014104 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2522272654 -0.2534344636 -0.1023421300 + 2 C -0.0317599702 0.5476827341 0.0415132040 + 3 N -1.2155997278 -0.2891799303 -0.1951502850 + 4 H 2.1292563912 0.3870082084 -0.0228274389 + 5 H 1.2799956921 -0.7414774197 -1.0771239534 + 6 H 1.3198264220 -1.0243367422 0.6663407044 + 7 H -0.0167301111 1.3566750608 -0.6923909372 + 8 H -0.0606956315 1.0104739452 1.0298633898 + 9 H -0.9581474698 -1.2683695074 -0.1921741724 + 10 H -1.8943760071 -0.1766443525 0.5446493593 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1540244417 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520232 + N ( 3) 2.469830 1.468954 + H ( 4) 1.088885 2.167936 3.416868 + H ( 5) 1.090485 2.152669 2.685228 1.762460 + H ( 6) 1.090749 2.165281 2.776870 1.766925 1.766710 + H ( 7) 2.133275 1.092387 2.096038 2.448229 2.496350 3.049877 + H ( 8) 2.145488 1.091718 2.126867 2.508537 3.050604 2.485648 + H ( 9) 2.433910 2.052035 1.012474 3.507280 2.463744 2.446582 + H ( 10) 3.213348 2.060858 1.010299 4.102359 3.609130 3.326333 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757256 + H ( 9) 2.833257 2.737138 + H ( 10) 2.721560 2.237647 1.615951 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876619861 3.49E-02 + 2 -134.9340024593 1.34E-02 + 3 -135.0980995447 3.97E-03 + 4 -135.1192546736 2.89E-03 + 5 -135.1492715047 2.81E-04 + 6 -135.1495543995 6.19E-05 + 7 -135.1495701775 1.11E-05 + 8 -135.1495707178 2.60E-06 + 9 -135.1495707441 8.27E-07 + 10 -135.1495707470 2.27E-07 + 11 -135.1495707472 3.00E-08 + 12 -135.1495707471 4.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.37 s wall 25.28 s + SCF energy in the final basis set = -135.1495707471 + Total energy in the final basis set = -135.1495707471 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.810 0.831 0.875 + 0.910 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.208 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.779 3.815 3.847 3.873 3.883 3.894 3.931 + 3.969 3.984 4.006 4.021 4.048 4.065 4.075 4.111 + 4.178 4.190 4.226 4.232 4.269 4.286 4.321 4.357 + 4.420 4.468 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.157 5.188 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.917 13.494 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.640 0.657 0.711 0.810 0.831 0.875 + 0.910 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.208 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.105 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.779 3.815 3.847 3.873 3.883 3.894 3.931 + 3.969 3.984 4.006 4.021 4.048 4.065 4.075 4.111 + 4.178 4.190 4.226 4.232 4.269 4.286 4.321 4.357 + 4.420 4.468 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.157 5.188 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.917 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341483 0.000000 + 2 C -0.086673 0.000000 + 3 N -0.419662 0.000000 + 4 H 0.106385 0.000000 + 5 H 0.115349 0.000000 + 6 H 0.102162 0.000000 + 7 H 0.093130 0.000000 + 8 H 0.089851 0.000000 + 9 H 0.172160 0.000000 + 10 H 0.168780 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5432 Y -0.3460 Z 1.2124 + Tot 1.3729 + Quadrupole Moments (Debye-Ang) + XX -21.5285 XY 0.6362 YY -19.6743 + XZ -2.6445 YZ 0.0271 ZZ -21.5164 + Octopole Moments (Debye-Ang^2) + XXX -4.6806 XXY 0.6863 XYY -2.5340 + YYY -1.0968 XXZ 6.3629 XYZ 0.1548 + YYZ 0.9196 XZZ -0.4144 YZZ 0.5818 + ZZZ 4.8876 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.9830 XXXY 3.3246 XXYY -39.0684 + XYYY 2.5621 YYYY -61.6473 XXXZ -8.5233 + XXYZ -1.3324 XYYZ 0.6726 YYYZ -2.7912 + XXZZ -37.5973 XYZZ -1.0650 YYZZ -16.3823 + XZZZ -1.7877 YZZZ -2.1872 ZZZZ -39.6957 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001804 -0.0010041 -0.0006090 -0.0000339 -0.0000064 0.0000346 + 2 -0.0000914 0.0009525 0.0014547 0.0000776 0.0001423 -0.0000258 + 3 0.0000081 0.0015940 -0.0013358 0.0000191 -0.0000637 -0.0001008 + 7 8 9 10 + 1 0.0007288 -0.0000322 0.0000541 0.0006878 + 2 -0.0009134 -0.0001621 -0.0000753 -0.0013590 + 3 -0.0009374 0.0000426 -0.0000813 0.0008552 + Max gradient component = 1.594E-03 + RMS gradient = 6.868E-04 + Gradient time: CPU 6.10 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2522272654 -0.2534344636 -0.1023421300 + 2 C -0.0317599702 0.5476827341 0.0415132040 + 3 N -1.2155997278 -0.2891799303 -0.1951502850 + 4 H 2.1292563912 0.3870082084 -0.0228274389 + 5 H 1.2799956921 -0.7414774197 -1.0771239534 + 6 H 1.3198264220 -1.0243367422 0.6663407044 + 7 H -0.0167301111 1.3566750608 -0.6923909372 + 8 H -0.0606956315 1.0104739452 1.0298633898 + 9 H -0.9581474698 -1.2683695074 -0.1921741724 + 10 H -1.8943760071 -0.1766443525 0.5446493593 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149570747 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011610 0.044246 0.046827 0.074768 0.082666 0.083765 + 0.102741 0.136344 0.159541 0.159986 0.160027 0.161546 + 0.165251 0.228218 0.328217 0.344185 0.347127 0.347463 + 0.348402 0.348980 0.368320 0.456224 0.461682 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003820 + + Maximum Tolerance Cnvgd? + Gradient 0.000129 0.000300 YES + Displacement 0.001620 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003770 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1541345134 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519925 + N ( 3) 2.469947 1.469102 + H ( 4) 1.088902 2.167861 3.417119 + H ( 5) 1.090496 2.152725 2.685865 1.762415 + H ( 6) 1.090768 2.164786 2.776603 1.766834 1.766682 + H ( 7) 2.133536 1.092387 2.096465 2.448615 2.497398 3.049863 + H ( 8) 2.145244 1.091827 2.126848 2.508363 3.050665 2.485083 + H ( 9) 2.434160 2.052201 1.012402 3.507587 2.463858 2.446964 + H ( 10) 3.212910 2.060906 1.010262 4.102045 3.609325 3.325178 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756669 + H ( 9) 2.833515 2.737698 + H ( 10) 2.721873 2.237345 1.616050 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877659336 3.49E-02 + 2 -134.9340114104 1.34E-02 + 3 -135.0980993970 3.97E-03 + 4 -135.1192568214 2.89E-03 + 5 -135.1492720368 2.81E-04 + 6 -135.1495546852 6.19E-05 + 7 -135.1495704714 1.11E-05 + 8 -135.1495710116 2.60E-06 + 9 -135.1495710379 8.28E-07 + 10 -135.1495710408 2.27E-07 + 11 -135.1495710410 3.00E-08 + 12 -135.1495710409 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 26.18 s + SCF energy in the final basis set = -135.1495710409 + Total energy in the final basis set = -135.1495710409 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341427 0.000000 + 2 C -0.086612 0.000000 + 3 N -0.419767 0.000000 + 4 H 0.106372 0.000000 + 5 H 0.115307 0.000000 + 6 H 0.102170 0.000000 + 7 H 0.093122 0.000000 + 8 H 0.089806 0.000000 + 9 H 0.172197 0.000000 + 10 H 0.168834 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5446 Y -0.3467 Z 1.2117 + Tot 1.3730 + Quadrupole Moments (Debye-Ang) + XX -21.5323 XY 0.6378 YY -19.6729 + XZ -2.6448 YZ 0.0298 ZZ -21.5148 + Octopole Moments (Debye-Ang^2) + XXX -4.6606 XXY 0.6828 XYY -2.5349 + YYY -1.0931 XXZ 6.3656 XYZ 0.1539 + YYZ 0.9173 XZZ -0.4172 YZZ 0.5783 + ZZZ 4.8908 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.0163 XXXY 3.3229 XXYY -39.0690 + XYYY 2.5580 YYYY -61.6429 XXXZ -8.5281 + XXYZ -1.3286 XYYZ 0.6750 YYYZ -2.7836 + XXZZ -37.5912 XYZZ -1.0652 YYZZ -16.3815 + XZZZ -1.7850 YZZZ -2.1837 ZZZZ -39.6932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000511 -0.0008023 -0.0006965 -0.0000148 0.0000144 0.0000231 + 2 0.0000108 0.0007997 0.0013135 0.0000643 0.0001298 -0.0000183 + 3 0.0000021 0.0014457 -0.0012806 0.0000251 -0.0000610 -0.0000872 + 7 8 9 10 + 1 0.0007259 -0.0000378 0.0000370 0.0006998 + 2 -0.0008363 -0.0000941 -0.0000301 -0.0013394 + 3 -0.0008514 0.0000666 -0.0000892 0.0008298 + Max gradient component = 1.446E-03 + RMS gradient = 6.379E-04 + Gradient time: CPU 6.18 s wall 6.72 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149571041 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011645 0.040403 0.049029 0.074831 0.081881 0.083708 + 0.097744 0.136221 0.155537 0.159968 0.160911 0.161627 + 0.165350 0.228899 0.314397 0.344416 0.345179 0.347146 + 0.348239 0.349328 0.374680 0.454760 0.461254 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000759 + + Maximum Tolerance Cnvgd? + Gradient 0.000031 0.000300 YES + Displacement 0.000352 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519925 + N ( 3) 2.469947 1.469102 + H ( 4) 1.088902 2.167861 3.417119 + H ( 5) 1.090496 2.152725 2.685865 1.762415 + H ( 6) 1.090768 2.164786 2.776603 1.766834 1.766682 + H ( 7) 2.133536 1.092387 2.096465 2.448615 2.497398 3.049863 + H ( 8) 2.145244 1.091827 2.126848 2.508363 3.050665 2.485083 + H ( 9) 2.434160 2.052201 1.012402 3.507587 2.463858 2.446964 + H ( 10) 3.212910 2.060906 1.010262 4.102045 3.609325 3.325178 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756669 + H ( 9) 2.833515 2.737698 + H ( 10) 2.721873 2.237345 1.616050 + + Final energy is -135.149571040892 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091827 +H 1 1.092387 2 107.077104 +N 1 1.469102 2 111.449970 3 119.087986 0 +H 4 1.010262 1 111.096795 2 -7.951817 0 +H 4 1.012402 1 110.224006 2 109.319669 0 +C 1 1.519925 2 109.351929 3 -117.256984 0 +H 7 1.088902 1 111.324998 2 61.843066 0 +H 7 1.090496 1 110.020122 2 -178.551337 0 +H 7 1.090768 1 110.964647 2 -58.868051 0 +$end + +PES scan, value: -110.0000 energy: -135.1495710409 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519925 + N ( 3) 2.469947 1.469102 + H ( 4) 1.088902 2.167861 3.417119 + H ( 5) 1.090496 2.152725 2.685865 1.762415 + H ( 6) 1.090768 2.164786 2.776603 1.766834 1.766682 + H ( 7) 2.133536 1.092387 2.096465 2.448615 2.497398 3.049863 + H ( 8) 2.145244 1.091827 2.126848 2.508363 3.050665 2.485083 + H ( 9) 2.434160 2.052201 1.012402 3.507587 2.463858 2.446964 + H ( 10) 3.212910 2.060906 1.010262 4.102045 3.609325 3.325178 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756669 + H ( 9) 2.833515 2.737698 + H ( 10) 2.721873 2.237345 1.616050 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877659301 3.49E-02 + 2 -134.9340114069 1.34E-02 + 3 -135.0980993935 3.97E-03 + 4 -135.1192568179 2.89E-03 + 5 -135.1492720333 2.81E-04 + 6 -135.1495546817 6.19E-05 + 7 -135.1495704679 1.11E-05 + 8 -135.1495710081 2.60E-06 + 9 -135.1495710344 8.28E-07 + 10 -135.1495710373 2.27E-07 + 11 -135.1495710375 3.00E-08 + 12 -135.1495710374 4.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 24.40 s + SCF energy in the final basis set = -135.1495710374 + Total energy in the final basis set = -135.1495710374 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.982 -0.826 -0.692 -0.558 -0.521 + -0.500 -0.440 -0.419 -0.409 -0.301 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.169 0.230 + 0.249 0.290 0.310 0.354 0.365 0.383 0.449 0.463 + 0.472 0.481 0.495 0.505 0.520 0.536 0.558 0.571 + 0.599 0.611 0.639 0.657 0.711 0.810 0.830 0.875 + 0.911 0.962 1.007 1.013 1.040 1.055 1.078 1.098 + 1.121 1.136 1.161 1.165 1.209 1.229 1.263 1.288 + 1.307 1.324 1.356 1.382 1.410 1.436 1.462 1.533 + 1.541 1.566 1.604 1.636 1.694 1.760 1.831 1.857 + 2.216 2.294 2.309 2.336 2.425 2.444 2.482 2.570 + 2.589 2.623 2.653 2.725 2.796 2.805 2.828 2.842 + 2.889 2.906 2.949 2.996 3.014 3.050 3.083 3.088 + 3.104 3.104 3.139 3.163 3.222 3.240 3.289 3.298 + 3.325 3.337 3.370 3.406 3.417 3.432 3.467 3.487 + 3.508 3.529 3.557 3.592 3.629 3.667 3.694 3.738 + 3.768 3.780 3.815 3.846 3.873 3.883 3.894 3.932 + 3.969 3.984 4.006 4.021 4.048 4.065 4.074 4.111 + 4.178 4.190 4.226 4.232 4.268 4.286 4.321 4.358 + 4.420 4.467 4.499 4.645 4.729 4.752 4.794 4.800 + 4.830 4.843 4.869 4.949 4.967 5.032 5.158 5.187 + 5.221 5.281 5.294 5.309 5.334 5.377 5.380 5.473 + 5.479 5.557 5.639 5.723 5.771 5.798 5.845 5.896 + 5.948 6.080 6.167 6.736 11.822 12.916 13.495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341427 0.000000 + 2 C -0.086612 0.000000 + 3 N -0.419767 0.000000 + 4 H 0.106372 0.000000 + 5 H 0.115307 0.000000 + 6 H 0.102170 0.000000 + 7 H 0.093122 0.000000 + 8 H 0.089806 0.000000 + 9 H 0.172197 0.000000 + 10 H 0.168834 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5446 Y -0.3467 Z 1.2117 + Tot 1.3730 + Quadrupole Moments (Debye-Ang) + XX -21.5323 XY 0.6378 YY -19.6729 + XZ -2.6448 YZ 0.0298 ZZ -21.5148 + Octopole Moments (Debye-Ang^2) + XXX -4.6606 XXY 0.6828 XYY -2.5349 + YYY -1.0931 XXZ 6.3656 XYZ 0.1539 + YYZ 0.9173 XZZ -0.4172 YZZ 0.5783 + ZZZ 4.8908 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.0163 XXXY 3.3229 XXYY -39.0690 + XYYY 2.5580 YYYY -61.6429 XXXZ -8.5281 + XXYZ -1.3286 XYYZ 0.6750 YYYZ -2.7836 + XXZZ -37.5912 XYZZ -1.0652 YYZZ -16.3815 + XZZZ -1.7850 YZZZ -2.1837 ZZZZ -39.6932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000511 -0.0008023 -0.0006965 -0.0000148 0.0000144 0.0000231 + 2 0.0000108 0.0007997 0.0013135 0.0000643 0.0001298 -0.0000183 + 3 0.0000021 0.0014457 -0.0012806 0.0000251 -0.0000610 -0.0000872 + 7 8 9 10 + 1 0.0007259 -0.0000378 0.0000370 0.0006998 + 2 -0.0008363 -0.0000941 -0.0000301 -0.0013394 + 3 -0.0008514 0.0000666 -0.0000892 0.0008298 + Max gradient component = 1.446E-03 + RMS gradient = 6.379E-04 + Gradient time: CPU 6.16 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2521292368 -0.2533693254 -0.1023959080 + 2 C -0.0316375696 0.5475785254 0.0411188465 + 3 N -1.2158218641 -0.2892199478 -0.1949694239 + 4 H 2.1293149849 0.3868715348 -0.0227448955 + 5 H 1.2803944574 -0.7419026549 -1.0769308045 + 6 H 1.3193873022 -1.0239613061 0.6666543742 + 7 H -0.0168848134 1.3571469192 -0.6921549715 + 8 H -0.0605825749 1.0106642442 1.0294512305 + 9 H -0.9584550702 -1.2683604796 -0.1931932513 + 10 H -1.8938472359 -0.1770499770 0.5455225440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149571037 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -110.000 -100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056837 0.072540 0.079790 0.082713 + 0.083766 0.101259 0.134398 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219232 0.303738 0.345383 0.346023 + 0.347241 0.347554 0.349398 0.358479 0.455728 0.459287 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01517587 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01484379 + Step Taken. Stepsize is 0.171951 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231203 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2766895302 -0.2580588009 -0.1055824968 + 2 C -0.0163335205 0.5283323254 0.0347070627 + 3 N -1.2132226089 -0.2965491410 -0.1778932582 + 4 H 2.1463614531 0.3923369850 -0.0258160629 + 5 H 1.3120239667 -0.7480415856 -1.0791616149 + 6 H 1.3517020638 -1.0264300115 0.6649827976 + 7 H -0.0744704083 1.3678154998 -0.6618561279 + 8 H -0.0591622214 0.9983587284 1.0192771178 + 9 H -0.9905815147 -1.2841453629 -0.1824366776 + 10 H -1.9290098870 -0.1252211039 0.5141370007 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9408611800 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519869 + N ( 3) 2.491259 1.469072 + H ( 4) 1.088902 2.167812 3.432855 + H ( 5) 1.090499 2.152758 2.719007 1.762419 + H ( 6) 1.090776 2.164730 2.796785 1.766801 1.766668 + H ( 7) 2.185987 1.092388 2.073906 2.507628 2.563857 3.086565 + H ( 8) 2.151370 1.091850 2.107572 2.514720 3.055079 2.493157 + H ( 9) 2.489835 2.069151 1.012391 3.560272 2.528540 2.504162 + H ( 10) 3.267753 2.077334 1.010253 4.143437 3.664806 3.405584 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721320 + H ( 9) 2.846401 2.742532 + H ( 10) 2.655454 2.239180 1.645894 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17753 function pairs ( 22237 Cartesian) + Smallest overlap matrix eigenvalue = 6.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0798295303 3.48E-02 + 2 -134.9340603917 1.34E-02 + 3 -135.0977284787 3.96E-03 + 4 -135.1186244309 2.89E-03 + 5 -135.1485547244 2.76E-04 + 6 -135.1488266681 6.13E-05 + 7 -135.1488421768 1.10E-05 + 8 -135.1488427042 2.66E-06 + 9 -135.1488427312 8.48E-07 + 10 -135.1488427343 2.14E-07 + 11 -135.1488427345 2.89E-08 + 12 -135.1488427344 4.46E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.35 s + SCF energy in the final basis set = -135.1488427344 + Total energy in the final basis set = -135.1488427344 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.559 -0.519 + -0.499 -0.441 -0.422 -0.409 -0.294 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.250 0.291 0.307 0.352 0.367 0.384 0.454 0.463 + 0.474 0.484 0.495 0.507 0.522 0.534 0.560 0.573 + 0.597 0.606 0.642 0.657 0.711 0.810 0.820 0.870 + 0.916 0.962 1.005 1.017 1.033 1.061 1.080 1.095 + 1.117 1.127 1.154 1.169 1.206 1.229 1.276 1.294 + 1.312 1.329 1.354 1.379 1.418 1.439 1.449 1.523 + 1.550 1.569 1.605 1.634 1.699 1.758 1.829 1.859 + 2.209 2.290 2.301 2.333 2.420 2.432 2.498 2.566 + 2.581 2.624 2.668 2.720 2.794 2.804 2.826 2.843 + 2.886 2.908 2.958 2.986 3.010 3.049 3.079 3.083 + 3.096 3.110 3.148 3.155 3.231 3.253 3.282 3.308 + 3.323 3.346 3.366 3.396 3.417 3.432 3.467 3.487 + 3.511 3.535 3.542 3.582 3.625 3.679 3.707 3.726 + 3.767 3.772 3.812 3.835 3.847 3.885 3.893 3.945 + 3.968 3.996 4.017 4.030 4.056 4.073 4.085 4.113 + 4.171 4.183 4.222 4.237 4.245 4.282 4.315 4.377 + 4.400 4.465 4.489 4.650 4.695 4.739 4.780 4.798 + 4.827 4.841 4.892 4.963 4.994 5.037 5.148 5.169 + 5.204 5.265 5.289 5.308 5.319 5.372 5.382 5.465 + 5.479 5.532 5.662 5.732 5.770 5.791 5.851 5.913 + 5.955 6.099 6.156 6.711 11.848 12.884 13.476 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.559 -0.519 + -0.499 -0.441 -0.422 -0.409 -0.294 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.250 0.291 0.307 0.352 0.367 0.384 0.454 0.463 + 0.474 0.484 0.495 0.507 0.522 0.534 0.560 0.573 + 0.597 0.606 0.642 0.657 0.711 0.810 0.820 0.870 + 0.916 0.962 1.005 1.017 1.033 1.061 1.080 1.095 + 1.117 1.127 1.154 1.169 1.206 1.229 1.276 1.294 + 1.312 1.329 1.354 1.379 1.418 1.439 1.449 1.523 + 1.550 1.569 1.605 1.634 1.699 1.758 1.829 1.859 + 2.209 2.290 2.301 2.333 2.420 2.432 2.498 2.566 + 2.581 2.624 2.668 2.720 2.794 2.804 2.826 2.843 + 2.886 2.908 2.958 2.986 3.010 3.049 3.079 3.083 + 3.096 3.110 3.148 3.155 3.231 3.253 3.282 3.308 + 3.323 3.346 3.366 3.396 3.417 3.432 3.467 3.487 + 3.511 3.535 3.542 3.582 3.625 3.679 3.707 3.726 + 3.767 3.772 3.812 3.835 3.847 3.885 3.893 3.945 + 3.968 3.996 4.017 4.030 4.056 4.073 4.085 4.113 + 4.171 4.183 4.222 4.237 4.245 4.282 4.315 4.377 + 4.400 4.465 4.489 4.650 4.695 4.739 4.780 4.798 + 4.827 4.841 4.892 4.963 4.994 5.037 5.148 5.169 + 5.204 5.265 5.289 5.308 5.319 5.372 5.382 5.465 + 5.479 5.532 5.662 5.732 5.770 5.791 5.851 5.913 + 5.955 6.099 6.156 6.711 11.848 12.884 13.476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339809 0.000000 + 2 C -0.084908 0.000000 + 3 N -0.436912 0.000000 + 4 H 0.107578 0.000000 + 5 H 0.114635 0.000000 + 6 H 0.104945 0.000000 + 7 H 0.096552 0.000000 + 8 H 0.086052 0.000000 + 9 H 0.176860 0.000000 + 10 H 0.175008 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4630 Y -0.3101 Z 1.1458 + Tot 1.2741 + Quadrupole Moments (Debye-Ang) + XX -21.0828 XY 0.4432 YY -19.5671 + XZ -2.4904 YZ 0.0783 ZZ -21.7046 + Octopole Moments (Debye-Ang^2) + XXX -5.9963 XXY 0.9927 XYY -2.8769 + YYY -0.7035 XXZ 6.1753 XYZ 0.0614 + YYZ 0.8480 XZZ -0.5240 YZZ 0.6464 + ZZZ 4.6560 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.6777 XXXY 3.2173 XXYY -39.3496 + XYYY 2.7514 YYYY -60.7413 XXXZ -7.9290 + XXYZ -1.1540 XYYZ 0.9593 YYYZ -2.7648 + XXZZ -38.1543 XYZZ -1.1899 YYZZ -16.3908 + XZZZ -1.2547 YZZZ -2.1534 ZZZZ -39.4690 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030872 0.0097114 -0.0026470 0.0004196 -0.0002700 0.0006977 + 2 -0.0016091 -0.0054469 0.0033851 -0.0000816 0.0003227 -0.0005766 + 3 0.0033597 -0.0055789 0.0041389 -0.0000132 -0.0000690 -0.0000542 + 7 8 9 10 + 1 -0.0067227 -0.0031548 0.0011333 -0.0022548 + 2 0.0021641 0.0017848 -0.0015229 0.0015803 + 3 0.0034243 -0.0027417 -0.0029242 0.0004583 + Max gradient component = 9.711E-03 + RMS gradient = 3.253E-03 + Gradient time: CPU 6.05 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2766895302 -0.2580588009 -0.1055824968 + 2 C -0.0163335205 0.5283323254 0.0347070627 + 3 N -1.2132226089 -0.2965491410 -0.1778932582 + 4 H 2.1463614531 0.3923369850 -0.0258160629 + 5 H 1.3120239667 -0.7480415856 -1.0791616149 + 6 H 1.3517020638 -1.0264300115 0.6649827976 + 7 H -0.0744704083 1.3678154998 -0.6618561279 + 8 H -0.0591622214 0.9983587284 1.0192771178 + 9 H -0.9905815147 -1.2841453629 -0.1824366776 + 10 H -1.9290098870 -0.1252211039 0.5141370007 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148842734 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.148 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961300 0.045001 0.061536 0.072640 0.081692 0.082826 + 0.083778 0.119840 0.138114 0.160000 0.161535 0.232670 + 0.312118 0.345386 0.347005 0.347539 0.347832 0.349479 + 0.358933 0.456519 0.462233 1.045695 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003648 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00086301 + Step Taken. Stepsize is 0.079862 + + Maximum Tolerance Cnvgd? + Gradient 0.006593 0.000300 NO + Displacement 0.038210 0.001200 NO + Energy change 0.000728 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095823 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2659721054 -0.2548706719 -0.1091647114 + 2 C -0.0195986285 0.5331804894 0.0384737232 + 3 N -1.2046527479 -0.3058858847 -0.1789067141 + 4 H 2.1370314881 0.3929496851 -0.0273815040 + 5 H 1.2997919433 -0.7426607304 -1.0840070280 + 6 H 1.3359783683 -1.0245823728 0.6599055077 + 7 H -0.0518536451 1.3709138667 -0.6620885761 + 8 H -0.0518241686 0.9985796696 1.0274691027 + 9 H -0.9753022916 -1.2904083685 -0.1613988919 + 10 H -1.9315455704 -0.1288181495 0.4974568324 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1249202084 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515095 + N ( 3) 2.472135 1.468210 + H ( 4) 1.088625 2.162188 3.417336 + H ( 5) 1.090596 2.151401 2.698559 1.762679 + H ( 6) 1.090333 2.156477 2.770368 1.767328 1.766924 + H ( 7) 2.164617 1.092532 2.091427 2.480017 2.544044 3.067922 + H ( 8) 2.144682 1.093502 2.118015 2.504114 3.052395 2.480783 + H ( 9) 2.469489 2.068525 1.011035 3.540943 2.515410 2.467230 + H ( 10) 3.256992 2.074717 1.008560 4.135337 3.649572 3.391975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.730098 + H ( 9) 2.861133 2.739651 + H ( 10) 2.669641 2.255059 1.642493 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17753 function pairs ( 22237 Cartesian) + Smallest overlap matrix eigenvalue = 6.67E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0895161724 3.49E-02 + 2 -134.9351657600 1.34E-02 + 3 -135.0982402182 3.96E-03 + 4 -135.1191442968 2.89E-03 + 5 -135.1491772934 2.73E-04 + 6 -135.1494425739 6.17E-05 + 7 -135.1494582547 1.11E-05 + 8 -135.1494587863 2.57E-06 + 9 -135.1494588117 8.21E-07 + 10 -135.1494588146 2.16E-07 + 11 -135.1494588147 2.87E-08 + 12 -135.1494588147 4.25E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.17 s + SCF energy in the final basis set = -135.1494588147 + Total energy in the final basis set = -135.1494588147 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.826 -0.692 -0.559 -0.521 + -0.501 -0.439 -0.421 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.171 0.230 + 0.249 0.290 0.309 0.353 0.368 0.385 0.453 0.462 + 0.473 0.485 0.496 0.507 0.522 0.535 0.560 0.573 + 0.598 0.607 0.646 0.657 0.710 0.815 0.825 0.872 + 0.914 0.960 1.002 1.016 1.032 1.061 1.081 1.098 + 1.118 1.132 1.159 1.169 1.206 1.228 1.271 1.294 + 1.312 1.328 1.355 1.378 1.417 1.440 1.453 1.526 + 1.550 1.568 1.604 1.634 1.700 1.759 1.831 1.857 + 2.213 2.296 2.306 2.336 2.427 2.437 2.495 2.567 + 2.584 2.623 2.663 2.724 2.796 2.805 2.828 2.846 + 2.887 2.908 2.955 2.993 3.012 3.049 3.080 3.081 + 3.097 3.107 3.148 3.156 3.233 3.253 3.280 3.307 + 3.323 3.348 3.367 3.399 3.417 3.435 3.468 3.489 + 3.514 3.536 3.551 3.585 3.628 3.679 3.706 3.732 + 3.770 3.779 3.817 3.840 3.857 3.884 3.895 3.943 + 3.965 3.993 4.015 4.029 4.054 4.077 4.084 4.115 + 4.171 4.185 4.227 4.238 4.254 4.280 4.319 4.382 + 4.401 4.467 4.495 4.644 4.703 4.746 4.786 4.800 + 4.829 4.844 4.883 4.965 4.975 5.032 5.150 5.173 + 5.210 5.276 5.294 5.309 5.328 5.379 5.389 5.472 + 5.483 5.536 5.665 5.734 5.770 5.793 5.850 5.914 + 5.964 6.102 6.155 6.716 11.867 12.923 13.514 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.826 -0.692 -0.559 -0.521 + -0.501 -0.439 -0.421 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.171 0.230 + 0.249 0.290 0.309 0.353 0.368 0.385 0.453 0.462 + 0.473 0.485 0.496 0.507 0.522 0.535 0.560 0.573 + 0.598 0.607 0.646 0.657 0.710 0.815 0.825 0.872 + 0.914 0.960 1.002 1.016 1.032 1.061 1.081 1.098 + 1.118 1.132 1.159 1.169 1.206 1.228 1.271 1.294 + 1.312 1.328 1.355 1.378 1.417 1.440 1.453 1.526 + 1.550 1.568 1.604 1.634 1.700 1.759 1.831 1.857 + 2.213 2.296 2.306 2.336 2.427 2.437 2.495 2.567 + 2.584 2.623 2.663 2.724 2.796 2.805 2.828 2.846 + 2.887 2.908 2.955 2.993 3.012 3.049 3.080 3.081 + 3.097 3.107 3.148 3.156 3.233 3.253 3.280 3.307 + 3.323 3.348 3.367 3.399 3.417 3.435 3.468 3.489 + 3.514 3.536 3.551 3.585 3.628 3.679 3.706 3.732 + 3.770 3.779 3.817 3.840 3.857 3.884 3.895 3.943 + 3.965 3.993 4.015 4.029 4.054 4.077 4.084 4.115 + 4.171 4.185 4.227 4.238 4.254 4.280 4.319 4.382 + 4.401 4.467 4.495 4.644 4.703 4.746 4.786 4.800 + 4.829 4.844 4.883 4.965 4.975 5.032 5.150 5.173 + 5.210 5.276 5.294 5.309 5.328 5.379 5.389 5.472 + 5.483 5.536 5.665 5.734 5.770 5.793 5.850 5.914 + 5.964 6.102 6.155 6.716 11.867 12.923 13.514 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340195 0.000000 + 2 C -0.081819 0.000000 + 3 N -0.435561 0.000000 + 4 H 0.106815 0.000000 + 5 H 0.115221 0.000000 + 6 H 0.103590 0.000000 + 7 H 0.094427 0.000000 + 8 H 0.085886 0.000000 + 9 H 0.177162 0.000000 + 10 H 0.174472 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4389 Y -0.2874 Z 1.1534 + Tot 1.2671 + Quadrupole Moments (Debye-Ang) + XX -21.0538 XY 0.4517 YY -19.5621 + XZ -2.4902 YZ 0.0171 ZZ -21.7364 + Octopole Moments (Debye-Ang^2) + XXX -6.2740 XXY 1.0774 XYY -2.8061 + YYY -0.7263 XXZ 6.0819 XYZ 0.1300 + YYZ 0.8966 XZZ -0.4270 YZZ 0.7130 + ZZZ 4.6683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.1738 XXXY 2.7537 XXYY -39.1230 + XYYY 2.5001 YYYY -61.0449 XXXZ -7.6643 + XXYZ -1.2391 XYYZ 0.8784 YYYZ -2.9178 + XXZZ -37.8961 XYZZ -1.3041 YYZZ -16.4923 + XZZZ -1.1405 YZZZ -2.2347 ZZZZ -39.5435 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000824 0.0075535 -0.0024535 -0.0000934 -0.0000141 -0.0000349 + 2 -0.0004252 -0.0037386 -0.0003484 0.0001298 0.0001751 -0.0000357 + 3 0.0023892 -0.0048858 0.0047055 -0.0000456 -0.0001231 -0.0001321 + 7 8 9 10 + 1 -0.0029492 -0.0018117 0.0004015 -0.0006806 + 2 0.0020259 0.0018482 -0.0006466 0.0010154 + 3 0.0026153 -0.0014050 -0.0027846 -0.0003338 + Max gradient component = 7.554E-03 + RMS gradient = 2.362E-03 + Gradient time: CPU 6.04 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2659721054 -0.2548706719 -0.1091647114 + 2 C -0.0195986285 0.5331804894 0.0384737232 + 3 N -1.2046527479 -0.3058858847 -0.1789067141 + 4 H 2.1370314881 0.3929496851 -0.0273815040 + 5 H 1.2997919433 -0.7426607304 -1.0840070280 + 6 H 1.3359783683 -1.0245823728 0.6599055077 + 7 H -0.0518536451 1.3709138667 -0.6620885761 + 8 H -0.0518241686 0.9985796696 1.0274691027 + 9 H -0.9753022916 -1.2904083685 -0.1613988919 + 10 H -1.9315455704 -0.1288181495 0.4974568324 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149458815 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.948590 0.033333 0.045014 0.071917 0.077992 0.082778 + 0.083761 0.106165 0.135710 0.159800 0.160000 0.165732 + 0.229491 0.329784 0.345389 0.346203 0.347512 0.347839 + 0.349530 0.374506 0.455996 0.466022 1.065294 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079965 + Step Taken. Stepsize is 0.148763 + + Maximum Tolerance Cnvgd? + Gradient 0.002859 0.000300 NO + Displacement 0.066144 0.001200 NO + Energy change -0.000616 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.149142 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2560373582 -0.2509924029 -0.1140634434 + 2 C -0.0284421722 0.5377190000 0.0485977440 + 3 N -1.1948647843 -0.3128564370 -0.1859847096 + 4 H 2.1299926865 0.3928782007 -0.0310288908 + 5 H 1.2840229164 -0.7315921154 -1.0925505355 + 6 H 1.3293453144 -1.0272846270 0.6483217594 + 7 H -0.0280881064 1.3655771534 -0.6643935989 + 8 H -0.0479811592 0.9913881084 1.0447205632 + 9 H -0.9525049523 -1.2904129780 -0.1153639492 + 10 H -1.9435202479 -0.1260263693 0.4621028013 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3222483351 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516051 + N ( 3) 2.452737 1.462549 + H ( 4) 1.088697 2.164754 3.402462 + H ( 5) 1.090503 2.153122 2.672468 1.762648 + H ( 6) 1.090520 2.156964 2.752837 1.766187 1.766387 + H ( 7) 2.136619 1.092568 2.099377 2.450430 2.510592 3.048218 + H ( 8) 2.141671 1.094741 2.128622 2.501804 3.051364 2.475722 + H ( 9) 2.440913 2.054955 1.009625 3.513171 2.503843 2.420598 + H ( 10) 3.253422 2.068591 1.007675 4.135934 3.633276 3.399793 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749710 + H ( 9) 2.865356 2.714880 + H ( 10) 2.676332 2.276209 1.634434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.64E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0999657976 3.50E-02 + 2 -134.9357839254 1.34E-02 + 3 -135.0985829753 3.96E-03 + 4 -135.1195798557 2.90E-03 + 5 -135.1496929325 2.70E-04 + 6 -135.1499515447 6.20E-05 + 7 -135.1499673042 1.12E-05 + 8 -135.1499678505 2.44E-06 + 9 -135.1499678737 7.83E-07 + 10 -135.1499678763 2.22E-07 + 11 -135.1499678765 2.90E-08 + 12 -135.1499678764 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 26.16 s + SCF energy in the final basis set = -135.1499678764 + Total energy in the final basis set = -135.1499678764 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.826 -0.691 -0.560 -0.524 + -0.502 -0.437 -0.419 -0.411 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.133 0.149 0.154 0.171 0.230 + 0.248 0.290 0.310 0.354 0.369 0.386 0.451 0.462 + 0.471 0.485 0.496 0.506 0.522 0.536 0.559 0.574 + 0.599 0.608 0.652 0.658 0.709 0.818 0.831 0.873 + 0.912 0.957 0.999 1.014 1.028 1.063 1.080 1.101 + 1.121 1.138 1.165 1.169 1.206 1.224 1.267 1.293 + 1.312 1.327 1.356 1.378 1.418 1.438 1.460 1.530 + 1.550 1.568 1.602 1.636 1.700 1.761 1.829 1.856 + 2.219 2.301 2.306 2.341 2.431 2.441 2.487 2.569 + 2.587 2.623 2.659 2.730 2.801 2.807 2.830 2.849 + 2.890 2.907 2.952 2.999 3.017 3.043 3.074 3.084 + 3.098 3.107 3.148 3.158 3.233 3.251 3.277 3.306 + 3.325 3.348 3.373 3.401 3.417 3.438 3.469 3.489 + 3.514 3.536 3.565 3.584 3.636 3.680 3.701 3.737 + 3.771 3.783 3.820 3.847 3.867 3.881 3.897 3.938 + 3.960 3.984 4.014 4.024 4.055 4.076 4.092 4.116 + 4.166 4.189 4.227 4.241 4.267 4.276 4.323 4.383 + 4.405 4.473 4.499 4.643 4.713 4.756 4.794 4.801 + 4.832 4.844 4.871 4.949 4.975 5.034 5.146 5.180 + 5.219 5.286 5.299 5.310 5.337 5.380 5.391 5.481 + 5.483 5.546 5.669 5.736 5.771 5.794 5.843 5.914 + 5.975 6.101 6.165 6.725 11.905 12.988 13.515 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.826 -0.691 -0.560 -0.524 + -0.502 -0.437 -0.419 -0.411 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.133 0.149 0.154 0.171 0.230 + 0.248 0.290 0.310 0.354 0.369 0.386 0.451 0.462 + 0.471 0.485 0.496 0.506 0.522 0.536 0.559 0.574 + 0.599 0.608 0.652 0.658 0.709 0.818 0.831 0.873 + 0.912 0.957 0.999 1.014 1.028 1.063 1.080 1.101 + 1.121 1.138 1.165 1.169 1.206 1.224 1.267 1.293 + 1.312 1.327 1.356 1.378 1.418 1.438 1.460 1.530 + 1.550 1.568 1.602 1.636 1.700 1.761 1.829 1.856 + 2.219 2.301 2.306 2.341 2.431 2.441 2.487 2.569 + 2.587 2.623 2.659 2.730 2.801 2.807 2.830 2.849 + 2.890 2.907 2.952 2.999 3.017 3.043 3.074 3.084 + 3.098 3.107 3.148 3.158 3.233 3.251 3.277 3.306 + 3.325 3.348 3.373 3.401 3.417 3.438 3.469 3.489 + 3.514 3.536 3.565 3.584 3.636 3.680 3.701 3.737 + 3.771 3.783 3.820 3.847 3.867 3.881 3.897 3.938 + 3.960 3.984 4.014 4.024 4.055 4.076 4.092 4.116 + 4.166 4.189 4.227 4.241 4.267 4.276 4.323 4.383 + 4.405 4.473 4.499 4.643 4.713 4.756 4.794 4.801 + 4.832 4.844 4.871 4.949 4.975 5.034 5.146 5.180 + 5.219 5.286 5.299 5.310 5.337 5.380 5.391 5.481 + 5.483 5.546 5.669 5.736 5.771 5.794 5.843 5.914 + 5.975 6.101 6.165 6.725 11.905 12.988 13.515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341859 0.000000 + 2 C -0.080395 0.000000 + 3 N -0.428802 0.000000 + 4 H 0.106666 0.000000 + 5 H 0.116849 0.000000 + 6 H 0.101279 0.000000 + 7 H 0.092572 0.000000 + 8 H 0.085598 0.000000 + 9 H 0.175450 0.000000 + 10 H 0.172643 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3954 Y -0.2537 Z 1.1832 + Tot 1.2730 + Quadrupole Moments (Debye-Ang) + XX -20.9415 XY 0.4152 YY -19.6262 + XZ -2.4940 YZ -0.1197 ZZ -21.8018 + Octopole Moments (Debye-Ang^2) + XXX -6.7083 XXY 1.2133 XYY -2.6691 + YYY -0.7936 XXZ 5.9456 XYZ 0.2527 + YYZ 1.0313 XZZ -0.2557 YZZ 0.8238 + ZZZ 4.7107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.1583 XXXY 2.3168 XXYY -38.9503 + XYYY 2.3230 YYYY -61.3481 XXXZ -7.3002 + XXYZ -1.4086 XYYZ 0.7012 YYYZ -3.2633 + XXZZ -37.8075 XYZZ -1.3890 YYZZ -16.5932 + XZZZ -1.1010 YZZZ -2.3891 ZZZZ -39.7473 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013894 0.0000142 -0.0003238 -0.0000089 0.0003205 -0.0003228 + 2 0.0005640 -0.0019455 -0.0008933 0.0000438 0.0000074 0.0002218 + 3 0.0005994 -0.0022966 0.0045429 -0.0000706 -0.0000793 -0.0000987 + 7 8 9 10 + 1 0.0010461 -0.0003375 0.0002260 0.0007756 + 2 0.0002945 0.0009325 0.0008588 -0.0000839 + 3 0.0003482 0.0002653 -0.0024398 -0.0007709 + Max gradient component = 4.543E-03 + RMS gradient = 1.208E-03 + Gradient time: CPU 6.14 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2560373582 -0.2509924029 -0.1140634434 + 2 C -0.0284421722 0.5377190000 0.0485977440 + 3 N -1.1948647843 -0.3128564370 -0.1859847096 + 4 H 2.1299926865 0.3928782007 -0.0310288908 + 5 H 1.2840229164 -0.7315921154 -1.0925505355 + 6 H 1.3293453144 -1.0272846270 0.6483217594 + 7 H -0.0280881064 1.3655771534 -0.6643935989 + 8 H -0.0479811592 0.9913881084 1.0447205632 + 9 H -0.9525049523 -1.2904129780 -0.1153639492 + 10 H -1.9435202479 -0.1260263693 0.4621028013 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149967876 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932010 0.019341 0.045009 0.072618 0.080317 0.082820 + 0.083769 0.114420 0.138633 0.159954 0.160000 0.161215 + 0.166327 0.232800 0.335239 0.345390 0.347046 0.347542 + 0.349339 0.357009 0.374009 0.457057 0.474657 1.095971 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000079 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00024483 + Step Taken. Stepsize is 0.104318 + + Maximum Tolerance Cnvgd? + Gradient 0.001672 0.000300 NO + Displacement 0.047732 0.001200 NO + Energy change -0.000509 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093062 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2544886935 -0.2496973802 -0.1160584606 + 2 C -0.0320942402 0.5393893944 0.0547205124 + 3 N -1.1915998583 -0.3158032243 -0.1959503184 + 4 H 2.1287181309 0.3934998873 -0.0316027583 + 5 H 1.2765954455 -0.7231311324 -1.0980329626 + 6 H 1.3329615154 -1.0321664912 0.6400400373 + 7 H -0.0207837872 1.3614454485 -0.6648727898 + 8 H -0.0481024874 0.9852242527 1.0538497815 + 9 H -0.9457660325 -1.2891554084 -0.0812816505 + 10 H -1.9504205266 -0.1212078136 0.4395463494 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3279167350 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518920 + N ( 3) 2.448286 1.462410 + H ( 4) 1.088629 2.167451 3.399211 + H ( 5) 1.090368 2.153014 2.659259 1.763590 + H ( 6) 1.090917 2.162352 2.754173 1.765462 1.766233 + H ( 7) 2.126805 1.092574 2.098538 2.440965 2.493247 3.043814 + H ( 8) 2.142536 1.094205 2.135945 2.503376 3.050230 2.479605 + H ( 9) 2.433681 2.048626 1.010444 3.505175 2.508597 2.403944 + H ( 10) 3.255250 2.065056 1.008728 4.138391 3.624927 3.413304 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759629 + H ( 9) 2.867378 2.695761 + H ( 10) 2.672359 2.284814 1.626252 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0981388075 3.50E-02 + 2 -134.9352766396 1.34E-02 + 3 -135.0985573541 3.97E-03 + 4 -135.1196609061 2.90E-03 + 5 -135.1498638926 2.73E-04 + 6 -135.1501286643 6.23E-05 + 7 -135.1501445518 1.14E-05 + 8 -135.1501451167 2.41E-06 + 9 -135.1501451395 7.77E-07 + 10 -135.1501451420 2.27E-07 + 11 -135.1501451422 2.96E-08 + 12 -135.1501451421 4.32E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.72 s + SCF energy in the final basis set = -135.1501451421 + Total energy in the final basis set = -135.1501451421 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.691 -0.559 -0.525 + -0.501 -0.437 -0.417 -0.411 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.171 0.229 + 0.247 0.290 0.311 0.354 0.368 0.386 0.449 0.461 + 0.469 0.485 0.495 0.506 0.523 0.536 0.558 0.574 + 0.599 0.609 0.653 0.659 0.708 0.818 0.833 0.873 + 0.910 0.954 0.996 1.013 1.026 1.063 1.079 1.102 + 1.122 1.141 1.167 1.169 1.206 1.221 1.267 1.293 + 1.311 1.327 1.356 1.379 1.419 1.433 1.462 1.531 + 1.548 1.567 1.600 1.639 1.697 1.759 1.824 1.856 + 2.221 2.302 2.304 2.343 2.428 2.442 2.483 2.569 + 2.589 2.623 2.657 2.731 2.802 2.808 2.832 2.848 + 2.893 2.906 2.950 2.999 3.018 3.035 3.071 3.086 + 3.098 3.108 3.148 3.160 3.229 3.249 3.276 3.306 + 3.327 3.347 3.376 3.402 3.416 3.439 3.468 3.488 + 3.512 3.533 3.569 3.580 3.641 3.680 3.697 3.738 + 3.772 3.783 3.820 3.849 3.863 3.878 3.898 3.935 + 3.957 3.979 4.012 4.021 4.055 4.074 4.097 4.112 + 4.159 4.188 4.220 4.242 4.270 4.277 4.324 4.377 + 4.408 4.477 4.498 4.645 4.716 4.761 4.798 4.802 + 4.833 4.841 4.871 4.937 4.978 5.037 5.140 5.181 + 5.221 5.286 5.301 5.311 5.340 5.376 5.387 5.480 + 5.483 5.551 5.663 5.730 5.768 5.793 5.837 5.908 + 5.977 6.093 6.165 6.731 11.920 12.973 13.500 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.691 -0.559 -0.525 + -0.501 -0.437 -0.417 -0.411 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.171 0.229 + 0.247 0.290 0.311 0.354 0.368 0.386 0.449 0.461 + 0.469 0.485 0.495 0.506 0.523 0.536 0.558 0.574 + 0.599 0.609 0.653 0.659 0.708 0.818 0.833 0.873 + 0.910 0.954 0.996 1.013 1.026 1.063 1.079 1.102 + 1.122 1.141 1.167 1.169 1.206 1.221 1.267 1.293 + 1.311 1.327 1.356 1.379 1.419 1.433 1.462 1.531 + 1.548 1.567 1.600 1.639 1.697 1.759 1.824 1.856 + 2.221 2.302 2.304 2.343 2.428 2.442 2.483 2.569 + 2.589 2.623 2.657 2.731 2.802 2.808 2.832 2.848 + 2.893 2.906 2.950 2.999 3.018 3.035 3.071 3.086 + 3.098 3.108 3.148 3.160 3.229 3.249 3.276 3.306 + 3.327 3.347 3.376 3.402 3.416 3.439 3.468 3.488 + 3.512 3.533 3.569 3.580 3.641 3.680 3.697 3.738 + 3.772 3.783 3.820 3.849 3.863 3.878 3.898 3.935 + 3.957 3.979 4.012 4.021 4.055 4.074 4.097 4.112 + 4.159 4.188 4.220 4.242 4.270 4.277 4.324 4.377 + 4.408 4.477 4.498 4.645 4.716 4.761 4.798 4.802 + 4.833 4.841 4.871 4.937 4.978 5.037 5.140 5.181 + 5.221 5.286 5.301 5.311 5.340 5.376 5.387 5.480 + 5.483 5.551 5.663 5.730 5.768 5.793 5.837 5.908 + 5.977 6.093 6.165 6.731 11.920 12.973 13.500 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342247 0.000000 + 2 C -0.082293 0.000000 + 3 N -0.423095 0.000000 + 4 H 0.106788 0.000000 + 5 H 0.118064 0.000000 + 6 H 0.100029 0.000000 + 7 H 0.093058 0.000000 + 8 H 0.086098 0.000000 + 9 H 0.173226 0.000000 + 10 H 0.170371 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3795 Y -0.2254 Z 1.2203 + Tot 1.2976 + Quadrupole Moments (Debye-Ang) + XX -20.8933 XY 0.3781 YY -19.6673 + XZ -2.5049 YZ -0.2258 ZZ -21.8486 + Octopole Moments (Debye-Ang^2) + XXX -6.8980 XXY 1.2958 XYY -2.5974 + YYY -0.7784 XXZ 5.9156 XYZ 0.3415 + YYZ 1.1646 XZZ -0.1526 YZZ 0.9011 + ZZZ 4.8243 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.3745 XXXY 2.1175 XXYY -38.9476 + XYYY 2.2370 YYYY -61.4674 XXXZ -7.1814 + XXYZ -1.5381 XYYZ 0.5534 YYYZ -3.5284 + XXZZ -37.9340 XYZZ -1.4301 YYZZ -16.6425 + XZZZ -1.2499 YZZZ -2.4967 ZZZZ -39.9286 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008169 -0.0033512 0.0005655 -0.0000054 0.0001899 -0.0001118 + 2 0.0004681 0.0000812 -0.0000259 -0.0000294 0.0000031 0.0000430 + 3 -0.0000114 0.0001746 0.0024867 -0.0000235 -0.0000856 -0.0000383 + 7 8 9 10 + 1 0.0021960 0.0003943 -0.0000195 0.0009591 + 2 -0.0007299 0.0002569 0.0007857 -0.0008528 + 3 -0.0010089 0.0004706 -0.0018592 -0.0001050 + Max gradient component = 3.351E-03 + RMS gradient = 1.021E-03 + Gradient time: CPU 6.14 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2544886935 -0.2496973802 -0.1160584606 + 2 C -0.0320942402 0.5393893944 0.0547205124 + 3 N -1.1915998583 -0.3158032243 -0.1959503184 + 4 H 2.1287181309 0.3934998873 -0.0316027583 + 5 H 1.2765954455 -0.7231311324 -1.0980329626 + 6 H 1.3329615154 -1.0321664912 0.6400400373 + 7 H -0.0207837872 1.3614454485 -0.6648727898 + 8 H -0.0481024874 0.9852242527 1.0538497815 + 9 H -0.9457660325 -1.2891554084 -0.0812816505 + 10 H -1.9504205266 -0.1212078136 0.4395463494 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150145142 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011119 0.045007 0.073726 0.082012 0.082810 0.083780 + 0.117600 0.137074 0.159883 0.160000 0.160127 0.161900 + 0.164905 0.234563 0.330198 0.345561 0.347018 0.347551 + 0.348810 0.350211 0.378180 0.456321 0.465132 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00018806 + Step Taken. Stepsize is 0.111011 + + Maximum Tolerance Cnvgd? + Gradient 0.001828 0.000300 NO + Displacement 0.053732 0.001200 NO + Energy change -0.000177 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092604 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2554101539 -0.2493740731 -0.1182909585 + 2 C -0.0334461536 0.5393173442 0.0583802518 + 3 N -1.1905522490 -0.3180475763 -0.2100444926 + 4 H 2.1291792231 0.3938323588 -0.0298431406 + 5 H 1.2735188682 -0.7146046723 -1.1040328637 + 6 H 1.3365983332 -1.0382747944 0.6310468652 + 7 H -0.0192747691 1.3583932116 -0.6639580784 + 8 H -0.0525567147 0.9769917110 1.0600133524 + 9 H -0.9419950779 -1.2851723001 -0.0442275424 + 10 H -1.9528847609 -0.1146636766 0.4213143473 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2848302825 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521314 + N ( 3) 2.448646 1.464930 + H ( 4) 1.088582 2.169308 3.399980 + H ( 5) 1.090163 2.152134 2.651060 1.764843 + H ( 6) 1.091083 2.166510 2.759103 1.765189 1.766138 + H ( 7) 2.123085 1.092181 2.094847 2.438921 2.482398 3.042934 + H ( 8) 2.145496 1.093249 2.141310 2.507555 3.050094 2.484967 + H ( 9) 2.430422 2.040772 1.012228 3.500196 2.521356 2.389339 + H ( 10) 3.256145 2.060014 1.010510 4.138280 3.618880 3.423119 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.765971 + H ( 9) 2.867737 2.669800 + H ( 10) 2.662059 2.282738 1.615153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933619503 3.49E-02 + 2 -134.9343935475 1.34E-02 + 3 -135.0984530600 3.98E-03 + 4 -135.1196753589 2.91E-03 + 5 -135.1499630075 2.79E-04 + 6 -135.1502403478 6.28E-05 + 7 -135.1502564722 1.17E-05 + 8 -135.1502570643 2.42E-06 + 9 -135.1502570874 7.90E-07 + 10 -135.1502570900 2.31E-07 + 11 -135.1502570902 3.00E-08 + 12 -135.1502570901 4.51E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.38 s wall 26.92 s + SCF energy in the final basis set = -135.1502570901 + Total energy in the final basis set = -135.1502570901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.984 -0.825 -0.691 -0.557 -0.527 + -0.499 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.172 0.228 + 0.246 0.291 0.310 0.354 0.367 0.385 0.446 0.461 + 0.468 0.485 0.494 0.505 0.524 0.536 0.557 0.574 + 0.600 0.608 0.651 0.660 0.708 0.818 0.833 0.873 + 0.907 0.952 0.993 1.012 1.023 1.064 1.080 1.102 + 1.124 1.143 1.168 1.170 1.207 1.219 1.268 1.292 + 1.311 1.326 1.355 1.380 1.422 1.427 1.462 1.531 + 1.547 1.567 1.597 1.643 1.693 1.757 1.819 1.856 + 2.220 2.299 2.304 2.345 2.421 2.441 2.481 2.568 + 2.590 2.624 2.656 2.732 2.802 2.810 2.832 2.844 + 2.894 2.903 2.951 2.998 3.015 3.026 3.068 3.089 + 3.098 3.109 3.147 3.163 3.224 3.245 3.276 3.306 + 3.330 3.346 3.375 3.406 3.416 3.440 3.466 3.487 + 3.511 3.528 3.567 3.576 3.645 3.681 3.691 3.737 + 3.774 3.783 3.820 3.847 3.855 3.876 3.898 3.933 + 3.955 3.975 4.010 4.021 4.054 4.068 4.098 4.108 + 4.153 4.184 4.212 4.244 4.272 4.282 4.326 4.367 + 4.413 4.479 4.500 4.647 4.720 4.765 4.799 4.806 + 4.831 4.840 4.876 4.928 4.979 5.040 5.134 5.182 + 5.221 5.284 5.301 5.310 5.341 5.371 5.381 5.478 + 5.482 5.555 5.650 5.723 5.767 5.792 5.833 5.900 + 5.973 6.083 6.161 6.738 11.929 12.920 13.486 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.984 -0.825 -0.691 -0.557 -0.527 + -0.499 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.154 0.172 0.228 + 0.246 0.291 0.310 0.354 0.367 0.385 0.446 0.461 + 0.468 0.485 0.494 0.505 0.524 0.536 0.557 0.574 + 0.600 0.608 0.651 0.660 0.708 0.818 0.833 0.873 + 0.907 0.952 0.993 1.012 1.023 1.064 1.080 1.102 + 1.124 1.143 1.168 1.170 1.207 1.219 1.268 1.292 + 1.311 1.326 1.355 1.380 1.422 1.427 1.462 1.531 + 1.547 1.567 1.597 1.643 1.693 1.757 1.819 1.856 + 2.220 2.299 2.304 2.345 2.421 2.441 2.481 2.568 + 2.590 2.624 2.656 2.732 2.802 2.810 2.832 2.844 + 2.894 2.903 2.951 2.998 3.015 3.026 3.068 3.089 + 3.098 3.109 3.147 3.163 3.224 3.245 3.276 3.306 + 3.330 3.346 3.375 3.406 3.416 3.440 3.466 3.487 + 3.511 3.528 3.567 3.576 3.645 3.681 3.691 3.737 + 3.774 3.783 3.820 3.847 3.855 3.876 3.898 3.933 + 3.955 3.975 4.010 4.021 4.054 4.068 4.098 4.108 + 4.153 4.184 4.212 4.244 4.272 4.282 4.326 4.367 + 4.413 4.479 4.500 4.647 4.720 4.765 4.799 4.806 + 4.831 4.840 4.876 4.928 4.979 5.040 5.134 5.182 + 5.221 5.284 5.301 5.310 5.341 5.371 5.381 5.478 + 5.482 5.555 5.650 5.723 5.767 5.792 5.833 5.900 + 5.973 6.083 6.161 6.738 11.929 12.920 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341696 0.000000 + 2 C -0.085967 0.000000 + 3 N -0.415819 0.000000 + 4 H 0.106972 0.000000 + 5 H 0.119352 0.000000 + 6 H 0.098833 0.000000 + 7 H 0.094491 0.000000 + 8 H 0.086744 0.000000 + 9 H 0.169872 0.000000 + 10 H 0.167218 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3808 Y -0.1896 Z 1.2740 + Tot 1.3431 + Quadrupole Moments (Debye-Ang) + XX -20.8887 XY 0.3221 YY -19.7149 + XZ -2.5415 YZ -0.3442 ZZ -21.8878 + Octopole Moments (Debye-Ang^2) + XXX -6.9303 XXY 1.4010 XYY -2.5242 + YYY -0.6739 XXZ 5.9559 XYZ 0.4471 + YYZ 1.3437 XZZ -0.0664 YZZ 0.9780 + ZZZ 5.0470 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.3909 XXXY 1.9458 XXYY -39.0123 + XYYY 2.1320 YYYY -61.5149 XXXZ -7.1723 + XXYZ -1.6707 XYYZ 0.3785 YYYZ -3.8097 + XXZZ -38.1215 XYZZ -1.4687 YYZZ -16.6781 + XZZZ -1.5069 YZZZ -2.5979 ZZZZ -40.1513 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001128 -0.0044678 0.0002785 -0.0000215 -0.0000086 0.0000348 + 2 -0.0000089 0.0016538 0.0014224 -0.0000367 0.0000513 -0.0000618 + 3 -0.0003066 0.0026241 -0.0010046 0.0000118 -0.0000752 -0.0000607 + 7 8 9 10 + 1 0.0023499 0.0005549 0.0000713 0.0010957 + 2 -0.0015945 -0.0003102 0.0005108 -0.0016262 + 3 -0.0019423 0.0002910 -0.0006361 0.0010985 + Max gradient component = 4.468E-03 + RMS gradient = 1.302E-03 + Gradient time: CPU 6.09 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2554101539 -0.2493740731 -0.1182909585 + 2 C -0.0334461536 0.5393173442 0.0583802518 + 3 N -1.1905522490 -0.3180475763 -0.2100444926 + 4 H 2.1291792231 0.3938323588 -0.0298431406 + 5 H 1.2735188682 -0.7146046723 -1.1040328637 + 6 H 1.3365983332 -1.0382747944 0.6310468652 + 7 H -0.0192747691 1.3583932116 -0.6639580784 + 8 H -0.0525567147 0.9769917110 1.0600133524 + 9 H -0.9419950779 -1.2851723001 -0.0442275424 + 10 H -1.9528847609 -0.1146636766 0.4213143473 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150257090 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012176 0.045009 0.072725 0.078008 0.082843 0.083782 + 0.104156 0.135482 0.159918 0.159987 0.160167 0.161884 + 0.165178 0.230283 0.325141 0.344606 0.345806 0.347392 + 0.347556 0.349457 0.379986 0.453395 0.461463 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004271 + Step Taken. Stepsize is 0.026210 + + Maximum Tolerance Cnvgd? + Gradient 0.001021 0.000300 NO + Displacement 0.015026 0.001200 NO + Energy change -0.000112 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020411 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2574016311 -0.2496112724 -0.1186372203 + 2 C -0.0316592175 0.5383007434 0.0571035884 + 3 N -1.1924123057 -0.3176752515 -0.2141030170 + 4 H 2.1307160828 0.3939946893 -0.0283168029 + 5 H 1.2765611232 -0.7138255946 -1.1047649347 + 6 H 1.3376082711 -1.0391711254 0.6300710078 + 7 H -0.0227388703 1.3590565164 -0.6629908674 + 8 H -0.0549027818 0.9750835695 1.0587628308 + 9 H -0.9456598474 -1.2847051469 -0.0394799796 + 10 H -1.9509172324 -0.1130495949 0.4227131356 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2325954002 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520976 + N ( 3) 2.452618 1.467513 + H ( 4) 1.088607 2.168868 3.403553 + H ( 5) 1.090096 2.151557 2.654438 1.765103 + H ( 6) 1.091055 2.166011 2.763004 1.765349 1.766135 + H ( 7) 2.126709 1.091905 2.093100 2.443670 2.485998 3.045332 + H ( 8) 2.146693 1.092996 2.141341 2.509250 3.050584 2.485978 + H ( 9) 2.435398 2.041587 1.013177 3.504604 2.529625 2.392049 + H ( 10) 3.256535 2.059485 1.011304 4.137663 3.620875 3.422733 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764343 + H ( 9) 2.868802 2.665751 + H ( 10) 2.657766 2.276722 1.611503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0898608892 3.49E-02 + 2 -134.9340503877 1.34E-02 + 3 -135.0984263131 3.98E-03 + 4 -135.1196723260 2.91E-03 + 5 -135.1499844760 2.81E-04 + 6 -135.1502680662 6.30E-05 + 7 -135.1502843090 1.17E-05 + 8 -135.1502849091 2.46E-06 + 9 -135.1502849328 8.06E-07 + 10 -135.1502849355 2.31E-07 + 11 -135.1502849357 3.01E-08 + 12 -135.1502849356 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.66 s + SCF energy in the final basis set = -135.1502849356 + Total energy in the final basis set = -135.1502849356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.825 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.246 0.290 0.310 0.354 0.367 0.384 0.445 0.460 + 0.469 0.485 0.494 0.505 0.524 0.535 0.557 0.575 + 0.600 0.608 0.650 0.659 0.708 0.817 0.832 0.873 + 0.907 0.952 0.993 1.012 1.024 1.063 1.079 1.102 + 1.124 1.142 1.168 1.170 1.207 1.220 1.268 1.292 + 1.311 1.326 1.354 1.380 1.423 1.425 1.461 1.530 + 1.547 1.568 1.596 1.643 1.691 1.756 1.818 1.856 + 2.219 2.297 2.303 2.345 2.419 2.440 2.481 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.842 + 2.894 2.902 2.951 2.998 3.013 3.025 3.069 3.090 + 3.097 3.109 3.147 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.374 3.407 3.415 3.440 3.465 3.486 + 3.510 3.528 3.566 3.574 3.644 3.681 3.689 3.735 + 3.775 3.783 3.819 3.845 3.852 3.876 3.895 3.934 + 3.955 3.976 4.010 4.021 4.053 4.065 4.097 4.108 + 4.152 4.180 4.210 4.243 4.271 4.283 4.326 4.363 + 4.415 4.478 4.501 4.648 4.720 4.765 4.799 4.805 + 4.830 4.840 4.879 4.929 4.978 5.040 5.133 5.181 + 5.219 5.283 5.298 5.310 5.340 5.368 5.380 5.477 + 5.480 5.556 5.642 5.719 5.766 5.792 5.832 5.896 + 5.969 6.079 6.157 6.740 11.921 12.884 13.486 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.825 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.410 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.246 0.290 0.310 0.354 0.367 0.384 0.445 0.460 + 0.469 0.485 0.494 0.505 0.524 0.535 0.557 0.575 + 0.600 0.608 0.650 0.659 0.708 0.817 0.832 0.873 + 0.907 0.952 0.993 1.012 1.024 1.063 1.079 1.102 + 1.124 1.142 1.168 1.170 1.207 1.220 1.268 1.292 + 1.311 1.326 1.354 1.380 1.423 1.425 1.461 1.530 + 1.547 1.568 1.596 1.643 1.691 1.756 1.818 1.856 + 2.219 2.297 2.303 2.345 2.419 2.440 2.481 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.842 + 2.894 2.902 2.951 2.998 3.013 3.025 3.069 3.090 + 3.097 3.109 3.147 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.374 3.407 3.415 3.440 3.465 3.486 + 3.510 3.528 3.566 3.574 3.644 3.681 3.689 3.735 + 3.775 3.783 3.819 3.845 3.852 3.876 3.895 3.934 + 3.955 3.976 4.010 4.021 4.053 4.065 4.097 4.108 + 4.152 4.180 4.210 4.243 4.271 4.283 4.326 4.363 + 4.415 4.478 4.501 4.648 4.720 4.765 4.799 4.805 + 4.830 4.840 4.879 4.929 4.978 5.040 5.133 5.181 + 5.219 5.283 5.298 5.310 5.340 5.368 5.380 5.477 + 5.480 5.556 5.642 5.719 5.766 5.792 5.832 5.896 + 5.969 6.079 6.157 6.740 11.921 12.884 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341059 0.000000 + 2 C -0.087233 0.000000 + 3 N -0.414543 0.000000 + 4 H 0.107049 0.000000 + 5 H 0.119526 0.000000 + 6 H 0.098792 0.000000 + 7 H 0.095314 0.000000 + 8 H 0.086904 0.000000 + 9 H 0.168899 0.000000 + 10 H 0.166352 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3932 Y -0.1835 Z 1.2899 + Tot 1.3609 + Quadrupole Moments (Debye-Ang) + XX -20.9153 XY 0.3114 YY -19.7146 + XZ -2.5637 YZ -0.3617 ZZ -21.8919 + Octopole Moments (Debye-Ang^2) + XXX -6.8303 XXY 1.4126 XYY -2.5283 + YYY -0.6267 XXZ 6.0133 XYZ 0.4674 + YYZ 1.3869 XZZ -0.0613 YZZ 0.9851 + ZZZ 5.1400 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.0104 XXXY 1.9393 XXYY -39.0662 + XYYY 2.1098 YYYY -61.4502 XXXZ -7.2671 + XXYZ -1.6856 XYYZ 0.3440 YYYZ -3.8454 + XXZZ -38.2081 XYZZ -1.4807 YYZZ -16.6749 + XZZZ -1.6066 YZZZ -2.6038 ZZZZ -40.1982 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003744 -0.0028083 -0.0004482 -0.0000056 -0.0000653 0.0000258 + 2 -0.0001133 0.0017196 0.0018971 -0.0000180 0.0000818 -0.0000674 + 3 -0.0001386 0.0027299 -0.0022762 0.0000152 -0.0000575 -0.0000644 + 7 8 9 10 + 1 0.0017466 0.0002663 -0.0000554 0.0009697 + 2 -0.0015110 -0.0002466 0.0000878 -0.0018300 + 3 -0.0017742 0.0000990 -0.0001560 0.0016228 + Max gradient component = 2.808E-03 + RMS gradient = 1.198E-03 + Gradient time: CPU 6.18 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2574016311 -0.2496112724 -0.1186372203 + 2 C -0.0316592175 0.5383007434 0.0571035884 + 3 N -1.1924123057 -0.3176752515 -0.2141030170 + 4 H 2.1307160828 0.3939946893 -0.0283168029 + 5 H 1.2765611232 -0.7138255946 -1.1047649347 + 6 H 1.3376082711 -1.0391711254 0.6300710078 + 7 H -0.0227388703 1.3590565164 -0.6629908674 + 8 H -0.0549027818 0.9750835695 1.0587628308 + 9 H -0.9456598474 -1.2847051469 -0.0394799796 + 10 H -1.9509172324 -0.1130495949 0.4227131356 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150284936 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013305 0.044979 0.052524 0.075019 0.082806 0.083767 + 0.095344 0.135317 0.159922 0.160108 0.160164 0.162650 + 0.165496 0.229184 0.332595 0.343853 0.346778 0.347544 + 0.347759 0.349356 0.370929 0.454012 0.462304 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000942 + Step Taken. Stepsize is 0.013344 + + Maximum Tolerance Cnvgd? + Gradient 0.000481 0.000300 NO + Displacement 0.008043 0.001200 NO + Energy change -0.000028 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012338 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2253043739 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519983 + N ( 3) 2.453751 1.468448 + H ( 4) 1.088620 2.167908 3.404556 + H ( 5) 1.090105 2.151343 2.656688 1.765002 + H ( 6) 1.091008 2.164642 2.763363 1.765418 1.766041 + H ( 7) 2.129439 1.091746 2.092257 2.446916 2.490280 3.046785 + H ( 8) 2.147083 1.093056 2.140406 2.509825 3.051223 2.485737 + H ( 9) 2.435867 2.041804 1.013418 3.505059 2.530431 2.392259 + H ( 10) 3.255357 2.059486 1.011485 4.136246 3.621925 3.419514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762236 + H ( 9) 2.868482 2.665557 + H ( 10) 2.656194 2.272888 1.610940 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0896133530 3.49E-02 + 2 -134.9340350926 1.34E-02 + 3 -135.0984279957 3.98E-03 + 4 -135.1196748651 2.91E-03 + 5 -135.1499880678 2.82E-04 + 6 -135.1502728937 6.31E-05 + 7 -135.1502891841 1.18E-05 + 8 -135.1502897861 2.47E-06 + 9 -135.1502898100 8.11E-07 + 10 -135.1502898127 2.31E-07 + 11 -135.1502898130 3.00E-08 + 12 -135.1502898128 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.48 s wall 26.32 s + SCF energy in the final basis set = -135.1502898128 + Total energy in the final basis set = -135.1502898128 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340769 0.000000 + 2 C -0.087465 0.000000 + 3 N -0.414481 0.000000 + 4 H 0.107067 0.000000 + 5 H 0.119497 0.000000 + 6 H 0.098861 0.000000 + 7 H 0.095578 0.000000 + 8 H 0.086832 0.000000 + 9 H 0.168677 0.000000 + 10 H 0.166203 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4016 Y -0.1843 Z 1.2933 + Tot 1.3667 + Quadrupole Moments (Debye-Ang) + XX -20.9342 XY 0.3074 YY -19.7091 + XZ -2.5737 YZ -0.3577 ZZ -21.8900 + Octopole Moments (Debye-Ang^2) + XXX -6.7574 XXY 1.4098 XYY -2.5340 + YYY -0.6089 XXZ 6.0415 XYZ 0.4684 + YYZ 1.3923 XZZ -0.0683 YZZ 0.9776 + ZZZ 5.1722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.2388 XXXY 1.9584 XXYY -39.0769 + XYYY 2.1089 YYYY -61.4219 XXXZ -7.3236 + XXYZ -1.6784 XYYZ 0.3430 YYYZ -3.8338 + XXZZ -38.2088 XYZZ -1.4797 YYZZ -16.6711 + XZZZ -1.6354 YZZZ -2.5971 ZZZZ -40.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001207 -0.0015207 -0.0007764 -0.0000237 -0.0000290 -0.0000083 + 2 -0.0000999 0.0013092 0.0020565 0.0000058 0.0000635 -0.0000468 + 3 -0.0000097 0.0024141 -0.0025063 0.0000115 -0.0000493 -0.0000781 + 7 8 9 10 + 1 0.0013131 0.0000111 -0.0000161 0.0009293 + 2 -0.0013576 -0.0000892 -0.0000248 -0.0018167 + 3 -0.0014995 0.0000251 -0.0000508 0.0017431 + Max gradient component = 2.506E-03 + RMS gradient = 1.065E-03 + Gradient time: CPU 6.08 s wall 6.85 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150289813 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013226 0.044388 0.051086 0.074965 0.082784 0.083763 + 0.098469 0.135436 0.159765 0.160057 0.160300 0.162287 + 0.165320 0.229540 0.331556 0.343736 0.346760 0.347543 + 0.347761 0.349231 0.364375 0.454713 0.462848 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001269 + + Maximum Tolerance Cnvgd? + Gradient 0.000101 0.000300 YES + Displacement 0.000551 0.001200 YES + Energy change -0.000005 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519983 + N ( 3) 2.453751 1.468448 + H ( 4) 1.088620 2.167908 3.404556 + H ( 5) 1.090105 2.151343 2.656688 1.765002 + H ( 6) 1.091008 2.164642 2.763363 1.765418 1.766041 + H ( 7) 2.129439 1.091746 2.092257 2.446916 2.490280 3.046785 + H ( 8) 2.147083 1.093056 2.140406 2.509825 3.051223 2.485737 + H ( 9) 2.435867 2.041804 1.013418 3.505059 2.530431 2.392259 + H ( 10) 3.255357 2.059486 1.011485 4.136246 3.621925 3.419514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762236 + H ( 9) 2.868482 2.665557 + H ( 10) 2.656194 2.272888 1.610940 + + Final energy is -135.150289812840 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091746 +H 1 1.093056 2 107.527903 +N 1 1.468448 2 108.724443 3 -122.100016 0 +H 4 1.011485 1 110.947609 2 100.000027 0 +H 4 1.013418 1 109.338696 2 -144.149159 0 +C 1 1.519983 2 108.121018 3 118.050134 0 +H 7 1.088620 1 111.341806 2 -55.042068 0 +H 7 1.090105 1 109.929802 2 64.865773 0 +H 7 1.091008 1 110.934378 2 -175.586574 0 +$end + +PES scan, value: -100.0000 energy: -135.1502898128 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519983 + N ( 3) 2.453751 1.468448 + H ( 4) 1.088620 2.167908 3.404556 + H ( 5) 1.090105 2.151343 2.656688 1.765002 + H ( 6) 1.091008 2.164642 2.763363 1.765418 1.766041 + H ( 7) 2.129439 1.091746 2.092257 2.446916 2.490280 3.046785 + H ( 8) 2.147083 1.093056 2.140406 2.509825 3.051223 2.485737 + H ( 9) 2.435867 2.041804 1.013418 3.505059 2.530431 2.392259 + H ( 10) 3.255357 2.059486 1.011485 4.136246 3.621925 3.419514 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762236 + H ( 9) 2.868482 2.665557 + H ( 10) 2.656194 2.272888 1.610940 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0896133494 3.49E-02 + 2 -134.9340350891 1.34E-02 + 3 -135.0984279922 3.98E-03 + 4 -135.1196748616 2.91E-03 + 5 -135.1499880643 2.82E-04 + 6 -135.1502728902 6.31E-05 + 7 -135.1502891806 1.18E-05 + 8 -135.1502897825 2.47E-06 + 9 -135.1502898065 8.11E-07 + 10 -135.1502898092 2.31E-07 + 11 -135.1502898094 3.00E-08 + 12 -135.1502898093 4.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 24.38 s + SCF energy in the final basis set = -135.1502898093 + Total energy in the final basis set = -135.1502898093 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.983 -0.826 -0.691 -0.556 -0.527 + -0.498 -0.437 -0.417 -0.411 -0.303 + -- Virtual -- + 0.068 0.101 0.109 0.134 0.148 0.154 0.172 0.227 + 0.247 0.290 0.310 0.354 0.366 0.384 0.445 0.461 + 0.469 0.484 0.494 0.505 0.524 0.535 0.557 0.574 + 0.600 0.608 0.650 0.659 0.708 0.816 0.831 0.873 + 0.907 0.952 0.993 1.013 1.024 1.063 1.079 1.102 + 1.124 1.141 1.168 1.170 1.208 1.221 1.268 1.292 + 1.312 1.326 1.353 1.380 1.423 1.425 1.460 1.529 + 1.547 1.568 1.596 1.643 1.690 1.756 1.819 1.856 + 2.217 2.297 2.302 2.345 2.418 2.439 2.482 2.567 + 2.591 2.624 2.656 2.732 2.800 2.810 2.832 2.841 + 2.894 2.902 2.952 2.998 3.012 3.025 3.070 3.090 + 3.097 3.108 3.148 3.164 3.222 3.245 3.276 3.306 + 3.331 3.346 3.373 3.408 3.415 3.440 3.465 3.486 + 3.510 3.528 3.565 3.573 3.643 3.681 3.689 3.735 + 3.775 3.782 3.819 3.844 3.852 3.876 3.894 3.935 + 3.956 3.977 4.011 4.022 4.053 4.064 4.096 4.108 + 4.152 4.180 4.210 4.243 4.270 4.284 4.326 4.362 + 4.416 4.477 4.501 4.648 4.720 4.765 4.798 4.805 + 4.830 4.841 4.881 4.931 4.977 5.040 5.134 5.181 + 5.219 5.283 5.297 5.310 5.340 5.368 5.381 5.477 + 5.480 5.555 5.641 5.718 5.766 5.793 5.833 5.896 + 5.967 6.078 6.156 6.741 11.918 12.872 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340769 0.000000 + 2 C -0.087465 0.000000 + 3 N -0.414481 0.000000 + 4 H 0.107067 0.000000 + 5 H 0.119497 0.000000 + 6 H 0.098861 0.000000 + 7 H 0.095578 0.000000 + 8 H 0.086832 0.000000 + 9 H 0.168677 0.000000 + 10 H 0.166203 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4016 Y -0.1843 Z 1.2933 + Tot 1.3667 + Quadrupole Moments (Debye-Ang) + XX -20.9342 XY 0.3074 YY -19.7091 + XZ -2.5737 YZ -0.3577 ZZ -21.8900 + Octopole Moments (Debye-Ang^2) + XXX -6.7574 XXY 1.4098 XYY -2.5340 + YYY -0.6089 XXZ 6.0415 XYZ 0.4684 + YYZ 1.3923 XZZ -0.0683 YZZ 0.9776 + ZZZ 5.1722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.2388 XXXY 1.9584 XXYY -39.0769 + XYYY 2.1089 YYYY -61.4219 XXXZ -7.3236 + XXYZ -1.6784 XYYZ 0.3430 YYYZ -3.8338 + XXZZ -38.2088 XYZZ -1.4797 YYZZ -16.6711 + XZZZ -1.6354 YZZZ -2.5971 ZZZZ -40.1995 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001207 -0.0015207 -0.0007764 -0.0000237 -0.0000290 -0.0000083 + 2 -0.0000999 0.0013092 0.0020565 0.0000058 0.0000635 -0.0000468 + 3 -0.0000097 0.0024141 -0.0025063 0.0000115 -0.0000493 -0.0000781 + 7 8 9 10 + 1 0.0013131 0.0000111 -0.0000161 0.0009293 + 2 -0.0013576 -0.0000892 -0.0000248 -0.0018167 + 3 -0.0014995 0.0000251 -0.0000508 0.0017431 + Max gradient component = 2.506E-03 + RMS gradient = 1.065E-03 + Gradient time: CPU 6.14 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577572551 -0.2499540682 -0.1186775478 + 2 C -0.0303478031 0.5378874491 0.0557957742 + 3 N -1.1931892020 -0.3170197493 -0.2148951019 + 4 H 2.1311344109 0.3934951693 -0.0276909698 + 5 H 1.2783264675 -0.7149152791 -1.1044346200 + 6 H 1.3366302103 -1.0390105104 0.6306340004 + 7 H -0.0252696174 1.3603079650 -0.6621924664 + 8 H -0.0560497133 0.9752833206 1.0571922655 + 9 H -0.9461804770 -1.2844166110 -0.0412703528 + 10 H -1.9488146779 -0.1132601532 0.4258967590 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150289809 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -100.000 -90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057339 0.073405 0.080191 0.082754 + 0.083818 0.100008 0.133524 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219170 0.303682 0.344619 0.346117 + 0.346964 0.348005 0.349726 0.359266 0.454050 0.457248 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01486281 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01515710 + Step Taken. Stepsize is 0.171955 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.225692 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2810743247 -0.2546662447 -0.1219675080 + 2 C -0.0151713368 0.5199775535 0.0498493946 + 3 N -1.1927123940 -0.3227507138 -0.1948653957 + 4 H 2.1477793045 0.3979998314 -0.0326878957 + 5 H 1.3069110425 -0.7224261795 -1.1062801265 + 6 H 1.3679600103 -1.0405766296 0.6297771470 + 7 H -0.0844683943 1.3702531276 -0.6314484415 + 8 H -0.0528918744 0.9653424842 1.0474114768 + 9 H -0.9769451158 -1.2988359819 -0.0286070580 + 10 H -1.9775387136 -0.0659197144 0.3891761475 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0090928562 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519818 + N ( 3) 2.475797 1.468564 + H ( 4) 1.088633 2.167959 3.421209 + H ( 5) 1.090109 2.151303 2.690452 1.764940 + H ( 6) 1.091020 2.164416 2.784305 1.765356 1.766024 + H ( 7) 2.182806 1.091759 2.070041 2.507333 2.557481 3.084208 + H ( 8) 2.152983 1.093116 2.121704 2.516236 3.055489 2.493381 + H ( 9) 2.489510 2.058943 1.013380 3.555724 2.590295 2.449234 + H ( 10) 3.303854 2.075886 1.011444 4.172702 3.668106 3.492879 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727287 + H ( 9) 2.878189 2.671740 + H ( 10) 2.586113 2.280579 1.641893 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0813140685 3.48E-02 + 2 -134.9342976719 1.34E-02 + 3 -135.0983679660 3.97E-03 + 4 -135.1193757655 2.90E-03 + 5 -135.1495884760 2.77E-04 + 6 -135.1498625028 6.24E-05 + 7 -135.1498784907 1.16E-05 + 8 -135.1498790744 2.53E-06 + 9 -135.1498790989 8.43E-07 + 10 -135.1498791019 2.17E-07 + 11 -135.1498791021 2.91E-08 + 12 -135.1498791019 4.61E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.37 s + SCF energy in the final basis set = -135.1498791019 + Total energy in the final basis set = -135.1498791019 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.527 -0.979 -0.825 -0.692 -0.557 -0.524 + -0.497 -0.437 -0.419 -0.413 -0.296 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.154 0.172 0.227 + 0.248 0.291 0.308 0.351 0.368 0.384 0.450 0.458 + 0.473 0.489 0.494 0.507 0.524 0.533 0.559 0.577 + 0.596 0.608 0.653 0.661 0.707 0.815 0.820 0.866 + 0.911 0.952 0.990 1.015 1.023 1.067 1.081 1.097 + 1.120 1.130 1.165 1.173 1.202 1.223 1.274 1.300 + 1.319 1.336 1.352 1.372 1.424 1.435 1.448 1.524 + 1.552 1.570 1.601 1.641 1.695 1.754 1.826 1.857 + 2.210 2.287 2.303 2.339 2.416 2.430 2.493 2.559 + 2.579 2.627 2.670 2.726 2.798 2.808 2.830 2.841 + 2.890 2.906 2.960 2.992 3.007 3.034 3.072 3.083 + 3.087 3.110 3.152 3.161 3.227 3.259 3.271 3.311 + 3.333 3.351 3.371 3.393 3.416 3.441 3.463 3.485 + 3.508 3.534 3.549 3.578 3.633 3.681 3.712 3.728 + 3.771 3.777 3.808 3.832 3.853 3.863 3.890 3.945 + 3.954 3.991 4.023 4.033 4.054 4.081 4.099 4.114 + 4.148 4.168 4.206 4.243 4.253 4.279 4.316 4.385 + 4.400 4.478 4.480 4.651 4.692 4.755 4.787 4.803 + 4.822 4.846 4.896 4.964 4.990 5.042 5.125 5.165 + 5.212 5.268 5.285 5.310 5.324 5.360 5.385 5.460 + 5.479 5.526 5.673 5.726 5.766 5.784 5.840 5.912 + 5.968 6.092 6.147 6.714 11.948 12.843 13.472 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.527 -0.979 -0.825 -0.692 -0.557 -0.524 + -0.497 -0.437 -0.419 -0.413 -0.296 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.154 0.172 0.227 + 0.248 0.291 0.308 0.351 0.368 0.384 0.450 0.458 + 0.473 0.489 0.494 0.507 0.524 0.533 0.559 0.577 + 0.596 0.608 0.653 0.661 0.707 0.815 0.820 0.866 + 0.911 0.952 0.990 1.015 1.023 1.067 1.081 1.097 + 1.120 1.130 1.165 1.173 1.202 1.223 1.274 1.300 + 1.319 1.336 1.352 1.372 1.424 1.435 1.448 1.524 + 1.552 1.570 1.601 1.641 1.695 1.754 1.826 1.857 + 2.210 2.287 2.303 2.339 2.416 2.430 2.493 2.559 + 2.579 2.627 2.670 2.726 2.798 2.808 2.830 2.841 + 2.890 2.906 2.960 2.992 3.007 3.034 3.072 3.083 + 3.087 3.110 3.152 3.161 3.227 3.259 3.271 3.311 + 3.333 3.351 3.371 3.393 3.416 3.441 3.463 3.485 + 3.508 3.534 3.549 3.578 3.633 3.681 3.712 3.728 + 3.771 3.777 3.808 3.832 3.853 3.863 3.890 3.945 + 3.954 3.991 4.023 4.033 4.054 4.081 4.099 4.114 + 4.148 4.168 4.206 4.243 4.253 4.279 4.316 4.385 + 4.400 4.478 4.480 4.651 4.692 4.755 4.787 4.803 + 4.822 4.846 4.896 4.964 4.990 5.042 5.125 5.165 + 5.212 5.268 5.285 5.310 5.324 5.360 5.385 5.460 + 5.479 5.526 5.673 5.726 5.766 5.784 5.840 5.912 + 5.968 6.092 6.147 6.714 11.948 12.843 13.472 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339370 0.000000 + 2 C -0.086057 0.000000 + 3 N -0.431935 0.000000 + 4 H 0.108058 0.000000 + 5 H 0.118384 0.000000 + 6 H 0.101937 0.000000 + 7 H 0.099400 0.000000 + 8 H 0.083591 0.000000 + 9 H 0.172888 0.000000 + 10 H 0.173103 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3346 Y -0.1532 Z 1.2150 + Tot 1.2695 + Quadrupole Moments (Debye-Ang) + XX -20.5410 XY 0.1153 YY -19.5899 + XZ -2.3891 YZ -0.3382 ZZ -22.0660 + Octopole Moments (Debye-Ang^2) + XXX -7.9001 XXY 1.7167 XYY -2.8759 + YYY -0.2631 XXZ 5.7453 XYZ 0.4164 + YYZ 1.3455 XZZ -0.1692 YZZ 1.0149 + ZZZ 4.8714 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.1512 XXXY 1.8179 XXYY -39.3379 + XYYY 2.3187 YYYY -60.5646 XXXZ -6.4819 + XXYZ -1.5653 XYYZ 0.5830 YYYZ -3.8148 + XXZZ -38.7901 XYZZ -1.5565 YYZZ -16.6784 + XZZZ -1.0599 YZZZ -2.5501 ZZZZ -39.9129 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031666 0.0093336 -0.0036239 0.0004076 -0.0003013 0.0006662 + 2 -0.0018120 -0.0044990 0.0048474 -0.0001316 0.0002576 -0.0005897 + 3 0.0033445 -0.0050917 0.0038977 -0.0000588 -0.0000470 -0.0000710 + 7 8 9 10 + 1 -0.0060526 -0.0030990 0.0015700 -0.0020672 + 2 0.0015155 0.0017854 -0.0019210 0.0005474 + 3 0.0029528 -0.0026117 -0.0027120 0.0003975 + Max gradient component = 9.334E-03 + RMS gradient = 3.142E-03 + Gradient time: CPU 6.02 s wall 6.83 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2810743247 -0.2546662447 -0.1219675080 + 2 C -0.0151713368 0.5199775535 0.0498493946 + 3 N -1.1927123940 -0.3227507138 -0.1948653957 + 4 H 2.1477793045 0.3979998314 -0.0326878957 + 5 H 1.3069110425 -0.7224261795 -1.1062801265 + 6 H 1.3679600103 -1.0405766296 0.6297771470 + 7 H -0.0844683943 1.3702531276 -0.6314484415 + 8 H -0.0528918744 0.9653424842 1.0474114768 + 9 H -0.9769451158 -1.2988359819 -0.0286070580 + 10 H -1.9775387136 -0.0659197144 0.3891761475 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149879102 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.148 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961238 0.045000 0.063024 0.073470 0.082071 0.082920 + 0.083821 0.117456 0.136793 0.159997 0.162189 0.229483 + 0.311796 0.345747 0.346214 0.347206 0.348013 0.349773 + 0.360009 0.454862 0.459646 1.045424 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003594 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00085030 + Step Taken. Stepsize is 0.081196 + + Maximum Tolerance Cnvgd? + Gradient 0.006491 0.000300 NO + Displacement 0.040125 0.001200 NO + Energy change 0.000411 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2710472029 -0.2513235340 -0.1252963233 + 2 C -0.0184307682 0.5232307931 0.0539636313 + 3 N -1.1841016142 -0.3326368762 -0.1960709338 + 4 H 2.1383759091 0.3997901230 -0.0336714720 + 5 H 1.2960189890 -0.7161985663 -1.1110999337 + 6 H 1.3539507993 -1.0388257107 0.6245683441 + 7 H -0.0625092946 1.3719621453 -0.6317600611 + 8 H -0.0463352695 0.9641917518 1.0556201824 + 9 H -0.9670065058 -1.3028055277 -0.0069708487 + 10 H -1.9770125948 -0.0689870655 0.3710751553 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1921433446 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514867 + N ( 3) 2.457514 1.467588 + H ( 4) 1.088395 2.162113 3.406124 + H ( 5) 1.090202 2.149729 2.671216 1.765176 + H ( 6) 1.090564 2.156164 2.759323 1.765848 1.766349 + H ( 7) 2.161003 1.092019 2.086493 2.479259 2.536884 3.065390 + H ( 8) 2.146518 1.094779 2.131433 2.505607 3.052917 2.481670 + H ( 9) 2.475581 2.058620 1.011986 3.541602 2.585439 2.419787 + H ( 10) 3.290824 2.070586 1.009888 4.161730 3.650817 3.478529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736027 + H ( 9) 2.891861 2.667585 + H ( 10) 2.597563 2.294248 1.638700 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0913296354 3.49E-02 + 2 -134.9353759174 1.34E-02 + 3 -135.0988524615 3.98E-03 + 4 -135.1198820345 2.91E-03 + 5 -135.1502042165 2.74E-04 + 6 -135.1504720403 6.29E-05 + 7 -135.1504881984 1.17E-05 + 8 -135.1504887891 2.44E-06 + 9 -135.1504888123 8.11E-07 + 10 -135.1504888150 2.20E-07 + 11 -135.1504888152 2.92E-08 + 12 -135.1504888150 4.55E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.01 s + SCF energy in the final basis set = -135.1504888150 + Total energy in the final basis set = -135.1504888150 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.826 -0.691 -0.558 -0.526 + -0.498 -0.435 -0.418 -0.413 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.155 0.173 0.227 + 0.247 0.291 0.309 0.353 0.369 0.384 0.449 0.457 + 0.471 0.489 0.496 0.507 0.524 0.534 0.560 0.577 + 0.597 0.609 0.655 0.663 0.707 0.821 0.823 0.868 + 0.908 0.952 0.988 1.013 1.022 1.069 1.083 1.097 + 1.122 1.137 1.168 1.175 1.203 1.222 1.269 1.296 + 1.318 1.334 1.356 1.373 1.423 1.432 1.453 1.527 + 1.551 1.570 1.600 1.642 1.695 1.754 1.825 1.857 + 2.216 2.294 2.309 2.342 2.419 2.435 2.491 2.559 + 2.582 2.627 2.666 2.731 2.800 2.809 2.832 2.844 + 2.890 2.906 2.957 2.997 3.009 3.031 3.070 3.085 + 3.087 3.109 3.153 3.159 3.228 3.260 3.271 3.311 + 3.332 3.353 3.376 3.393 3.416 3.445 3.464 3.488 + 3.509 3.534 3.551 3.583 3.641 3.680 3.714 3.733 + 3.776 3.781 3.812 3.838 3.857 3.867 3.893 3.943 + 3.951 3.985 4.020 4.033 4.051 4.082 4.103 4.115 + 4.146 4.176 4.205 4.248 4.261 4.277 4.322 4.387 + 4.403 4.479 4.485 4.646 4.696 4.762 4.793 4.804 + 4.824 4.847 4.892 4.951 4.987 5.039 5.125 5.167 + 5.218 5.280 5.292 5.311 5.334 5.367 5.392 5.470 + 5.484 5.532 5.676 5.729 5.765 5.787 5.841 5.910 + 5.976 6.095 6.145 6.718 11.976 12.880 13.509 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.826 -0.691 -0.558 -0.526 + -0.498 -0.435 -0.418 -0.413 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.155 0.173 0.227 + 0.247 0.291 0.309 0.353 0.369 0.384 0.449 0.457 + 0.471 0.489 0.496 0.507 0.524 0.534 0.560 0.577 + 0.597 0.609 0.655 0.663 0.707 0.821 0.823 0.868 + 0.908 0.952 0.988 1.013 1.022 1.069 1.083 1.097 + 1.122 1.137 1.168 1.175 1.203 1.222 1.269 1.296 + 1.318 1.334 1.356 1.373 1.423 1.432 1.453 1.527 + 1.551 1.570 1.600 1.642 1.695 1.754 1.825 1.857 + 2.216 2.294 2.309 2.342 2.419 2.435 2.491 2.559 + 2.582 2.627 2.666 2.731 2.800 2.809 2.832 2.844 + 2.890 2.906 2.957 2.997 3.009 3.031 3.070 3.085 + 3.087 3.109 3.153 3.159 3.228 3.260 3.271 3.311 + 3.332 3.353 3.376 3.393 3.416 3.445 3.464 3.488 + 3.509 3.534 3.551 3.583 3.641 3.680 3.714 3.733 + 3.776 3.781 3.812 3.838 3.857 3.867 3.893 3.943 + 3.951 3.985 4.020 4.033 4.051 4.082 4.103 4.115 + 4.146 4.176 4.205 4.248 4.261 4.277 4.322 4.387 + 4.403 4.479 4.485 4.646 4.696 4.762 4.793 4.804 + 4.824 4.847 4.892 4.951 4.987 5.039 5.125 5.167 + 5.218 5.280 5.292 5.311 5.334 5.367 5.392 5.470 + 5.484 5.532 5.676 5.729 5.765 5.787 5.841 5.910 + 5.976 6.095 6.145 6.718 11.976 12.880 13.509 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339190 0.000000 + 2 C -0.083801 0.000000 + 3 N -0.429562 0.000000 + 4 H 0.107068 0.000000 + 5 H 0.118803 0.000000 + 6 H 0.100474 0.000000 + 7 H 0.097605 0.000000 + 8 H 0.083389 0.000000 + 9 H 0.173021 0.000000 + 10 H 0.172194 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3065 Y -0.1284 Z 1.2189 + Tot 1.2634 + Quadrupole Moments (Debye-Ang) + XX -20.5287 XY 0.1347 YY -19.5988 + XZ -2.3696 YZ -0.4058 ZZ -22.0748 + Octopole Moments (Debye-Ang^2) + XXX -8.1450 XXY 1.7828 XYY -2.8063 + YYY -0.2343 XXZ 5.6050 XYZ 0.4817 + YYZ 1.4018 XZZ -0.1070 YZZ 1.0778 + ZZZ 4.8746 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9893 XXXY 1.3938 XXYY -39.1114 + XYYY 2.0608 YYYY -60.8215 XXXZ -6.1410 + XXYZ -1.6346 XYYZ 0.4945 YYYZ -3.9880 + XXZZ -38.5169 XYZZ -1.6593 YYZZ -16.7597 + XZZZ -0.9645 YZZZ -2.6299 ZZZZ -40.0048 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000185 0.0069969 -0.0030307 -0.0001041 -0.0000365 -0.0000899 + 2 -0.0005485 -0.0030185 0.0008421 0.0000912 0.0001272 -0.0000303 + 3 0.0023889 -0.0040174 0.0041540 -0.0001173 -0.0001424 -0.0001166 + 7 8 9 10 + 1 -0.0023597 -0.0017677 0.0007906 -0.0004174 + 2 0.0015038 0.0017882 -0.0010012 0.0002460 + 3 0.0020271 -0.0013089 -0.0028237 -0.0000436 + Max gradient component = 6.997E-03 + RMS gradient = 2.139E-03 + Gradient time: CPU 6.13 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2710472029 -0.2513235340 -0.1252963233 + 2 C -0.0184307682 0.5232307931 0.0539636313 + 3 N -1.1841016142 -0.3326368762 -0.1960709338 + 4 H 2.1383759091 0.3997901230 -0.0336714720 + 5 H 1.2960189890 -0.7161985663 -1.1110999337 + 6 H 1.3539507993 -1.0388257107 0.6245683441 + 7 H -0.0625092946 1.3719621453 -0.6317600611 + 8 H -0.0463352695 0.9641917518 1.0556201824 + 9 H -0.9670065058 -1.3028055277 -0.0069708487 + 10 H -1.9770125948 -0.0689870655 0.3710751553 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150488815 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.948995 0.032466 0.045000 0.073098 0.078955 0.082801 + 0.083815 0.105264 0.134490 0.159895 0.160000 0.166729 + 0.232322 0.333240 0.345191 0.346265 0.347694 0.348338 + 0.350056 0.372807 0.454461 0.463531 1.064662 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078812 + Step Taken. Stepsize is 0.150747 + + Maximum Tolerance Cnvgd? + Gradient 0.002844 0.000300 NO + Displacement 0.067922 0.001200 NO + Energy change -0.000610 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.144704 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2632758599 -0.2470853781 -0.1300754140 + 2 C -0.0272716478 0.5241620952 0.0635112973 + 3 N -1.1755834807 -0.3411590104 -0.2032976137 + 4 H 2.1313931415 0.4027411982 -0.0349729353 + 5 H 1.2849972069 -0.7029985204 -1.1199175588 + 6 H 1.3515921822 -1.0418604298 0.6116974594 + 7 H -0.0395511429 1.3638555773 -0.6344297294 + 8 H -0.0440040068 0.9535516092 1.0718984859 + 9 H -0.9573476575 -1.2972122187 0.0410788324 + 10 H -1.9835036016 -0.0655973898 0.3348649168 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3607028348 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515853 + N ( 3) 2.441771 1.462391 + H ( 4) 1.088553 2.164319 3.393791 + H ( 5) 1.090007 2.151389 2.650581 1.765262 + H ( 6) 1.090731 2.157360 2.746237 1.764411 1.765716 + H ( 7) 2.132337 1.091951 2.093686 2.448691 2.502401 3.045584 + H ( 8) 2.143654 1.096130 2.140765 2.502181 3.051960 2.478133 + H ( 9) 2.462362 2.045226 1.010636 3.526464 2.594053 2.392073 + H ( 10) 3.284918 2.061139 1.009103 4.157944 3.633974 3.486056 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754972 + H ( 9) 2.894813 2.638697 + H ( 10) 2.600350 2.311610 1.629780 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1008878600 3.50E-02 + 2 -134.9358349722 1.34E-02 + 3 -135.0991525824 3.98E-03 + 4 -135.1202948962 2.91E-03 + 5 -135.1506969585 2.72E-04 + 6 -135.1509596449 6.31E-05 + 7 -135.1509758958 1.19E-05 + 8 -135.1509765073 2.33E-06 + 9 -135.1509765287 7.71E-07 + 10 -135.1509765312 2.25E-07 + 11 -135.1509765314 2.98E-08 + 12 -135.1509765312 4.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 26.64 s + SCF energy in the final basis set = -135.1509765312 + Total energy in the final basis set = -135.1509765312 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.826 -0.690 -0.558 -0.529 + -0.499 -0.434 -0.416 -0.413 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.156 0.173 0.226 + 0.246 0.291 0.310 0.353 0.369 0.385 0.447 0.457 + 0.469 0.489 0.496 0.506 0.525 0.535 0.559 0.578 + 0.597 0.609 0.654 0.668 0.709 0.824 0.828 0.868 + 0.903 0.951 0.985 1.010 1.017 1.071 1.085 1.097 + 1.124 1.147 1.172 1.176 1.205 1.218 1.265 1.292 + 1.317 1.332 1.360 1.375 1.420 1.429 1.460 1.529 + 1.550 1.569 1.598 1.646 1.693 1.753 1.821 1.858 + 2.222 2.300 2.311 2.348 2.418 2.438 2.485 2.562 + 2.583 2.628 2.663 2.736 2.804 2.811 2.834 2.846 + 2.893 2.904 2.955 3.000 3.009 3.022 3.063 3.088 + 3.091 3.109 3.151 3.160 3.224 3.258 3.275 3.312 + 3.334 3.354 3.379 3.395 3.416 3.451 3.466 3.488 + 3.508 3.531 3.551 3.588 3.653 3.681 3.715 3.737 + 3.777 3.787 3.812 3.838 3.857 3.872 3.898 3.939 + 3.946 3.975 4.014 4.035 4.049 4.084 4.107 4.116 + 4.141 4.180 4.201 4.251 4.268 4.282 4.328 4.382 + 4.410 4.482 4.493 4.644 4.704 4.770 4.800 4.806 + 4.829 4.845 4.887 4.930 4.990 5.042 5.118 5.172 + 5.220 5.282 5.306 5.316 5.341 5.368 5.392 5.478 + 5.488 5.543 5.677 5.733 5.765 5.790 5.838 5.906 + 5.984 6.094 6.152 6.729 12.027 12.935 13.506 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.983 -0.826 -0.690 -0.558 -0.529 + -0.499 -0.434 -0.416 -0.413 -0.300 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.156 0.173 0.226 + 0.246 0.291 0.310 0.353 0.369 0.385 0.447 0.457 + 0.469 0.489 0.496 0.506 0.525 0.535 0.559 0.578 + 0.597 0.609 0.654 0.668 0.709 0.824 0.828 0.868 + 0.903 0.951 0.985 1.010 1.017 1.071 1.085 1.097 + 1.124 1.147 1.172 1.176 1.205 1.218 1.265 1.292 + 1.317 1.332 1.360 1.375 1.420 1.429 1.460 1.529 + 1.550 1.569 1.598 1.646 1.693 1.753 1.821 1.858 + 2.222 2.300 2.311 2.348 2.418 2.438 2.485 2.562 + 2.583 2.628 2.663 2.736 2.804 2.811 2.834 2.846 + 2.893 2.904 2.955 3.000 3.009 3.022 3.063 3.088 + 3.091 3.109 3.151 3.160 3.224 3.258 3.275 3.312 + 3.334 3.354 3.379 3.395 3.416 3.451 3.466 3.488 + 3.508 3.531 3.551 3.588 3.653 3.681 3.715 3.737 + 3.777 3.787 3.812 3.838 3.857 3.872 3.898 3.939 + 3.946 3.975 4.014 4.035 4.049 4.084 4.107 4.116 + 4.141 4.180 4.201 4.251 4.268 4.282 4.328 4.382 + 4.410 4.482 4.493 4.644 4.704 4.770 4.800 4.806 + 4.829 4.845 4.887 4.930 4.990 5.042 5.118 5.172 + 5.220 5.282 5.306 5.316 5.341 5.368 5.392 5.478 + 5.488 5.543 5.677 5.733 5.765 5.790 5.838 5.906 + 5.984 6.094 6.152 6.729 12.027 12.935 13.506 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339518 0.000000 + 2 C -0.084109 0.000000 + 3 N -0.422023 0.000000 + 4 H 0.106413 0.000000 + 5 H 0.119961 0.000000 + 6 H 0.098205 0.000000 + 7 H 0.096471 0.000000 + 8 H 0.083214 0.000000 + 9 H 0.171230 0.000000 + 10 H 0.170154 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2577 Y -0.0873 Z 1.2437 + Tot 1.2731 + Quadrupole Moments (Debye-Ang) + XX -20.4503 XY 0.1172 YY -19.6936 + XZ -2.3468 YZ -0.5533 ZZ -22.0878 + Octopole Moments (Debye-Ang^2) + XXX -8.4952 XXY 1.8893 XYY -2.6671 + YYY -0.1714 XXZ 5.4131 XYZ 0.6077 + YYZ 1.5489 XZZ -0.0106 YZZ 1.1773 + ZZZ 4.9223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.8758 XXXY 0.9778 XXYY -38.9561 + XYYY 1.8332 YYYY -61.0198 XXXZ -5.6418 + XXYZ -1.7844 XYYZ 0.3147 YYYZ -4.3359 + XXZZ -38.4275 XYZZ -1.7227 YYZZ -16.8078 + XZZZ -0.9452 YZZZ -2.7656 ZZZZ -40.2435 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014366 -0.0006008 -0.0010723 0.0000058 0.0002854 -0.0003231 + 2 0.0006480 -0.0015980 -0.0004174 -0.0000060 0.0000059 0.0002368 + 3 0.0005703 -0.0010727 0.0030769 -0.0001519 -0.0000856 -0.0000779 + 7 8 9 10 + 1 0.0016071 -0.0002681 0.0007005 0.0011021 + 2 -0.0000936 0.0008409 0.0009425 -0.0005591 + 3 -0.0002636 0.0003531 -0.0023550 0.0000065 + Max gradient component = 3.077E-03 + RMS gradient = 9.994E-04 + Gradient time: CPU 6.14 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2632758599 -0.2470853781 -0.1300754140 + 2 C -0.0272716478 0.5241620952 0.0635112973 + 3 N -1.1755834807 -0.3411590104 -0.2032976137 + 4 H 2.1313931415 0.4027411982 -0.0349729353 + 5 H 1.2849972069 -0.7029985204 -1.1199175588 + 6 H 1.3515921822 -1.0418604298 0.6116974594 + 7 H -0.0395511429 1.3638555773 -0.6344297294 + 8 H -0.0440040068 0.9535516092 1.0718984859 + 9 H -0.9573476575 -1.2972122187 0.0410788324 + 10 H -1.9835036016 -0.0655973898 0.3348649168 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150976531 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932293 0.020544 0.045001 0.073372 0.080550 0.082818 + 0.083823 0.112672 0.137236 0.159981 0.160000 0.162222 + 0.166861 0.234747 0.336309 0.346024 0.346618 0.347961 + 0.349599 0.358141 0.371841 0.455952 0.472972 1.095154 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000109 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00018620 + Step Taken. Stepsize is 0.085376 + + Maximum Tolerance Cnvgd? + Gradient 0.001787 0.000300 NO + Displacement 0.042003 0.001200 NO + Energy change -0.000488 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074491 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2641402681 -0.2458489825 -0.1316186969 + 2 C -0.0297067113 0.5237268180 0.0681759085 + 3 N -1.1734261179 -0.3441960812 -0.2108854499 + 4 H 2.1307013614 0.4057294635 -0.0341900435 + 5 H 1.2825059183 -0.6954348863 -1.1242457312 + 6 H 1.3584132040 -1.0455853432 0.6045986945 + 7 H -0.0351548251 1.3585533886 -0.6354376194 + 8 H -0.0440180386 0.9468314129 1.0785990521 + 9 H -0.9627384526 -1.2939333239 0.0681110215 + 10 H -1.9867197531 -0.0614449333 0.3172506049 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3306715277 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518619 + N ( 3) 2.440837 1.462621 + H ( 4) 1.088566 2.166048 3.392767 + H ( 5) 1.089850 2.151773 2.643709 1.766414 + H ( 6) 1.091092 2.162722 2.750849 1.763745 1.765579 + H ( 7) 2.125114 1.091805 2.091713 2.441374 2.488781 3.042960 + H ( 8) 2.144386 1.095526 2.145946 2.502098 3.051103 2.482179 + H ( 9) 2.469284 2.043144 1.012042 3.531103 2.611712 2.395254 + H ( 10) 3.286880 2.057757 1.010110 4.158716 3.628731 3.498716 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762815 + H ( 9) 2.896736 2.624149 + H ( 10) 2.594728 2.317404 1.621615 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.31E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0975098194 3.50E-02 + 2 -134.9352524502 1.34E-02 + 3 -135.0990624593 3.99E-03 + 4 -135.1203061727 2.92E-03 + 5 -135.1508203015 2.75E-04 + 6 -135.1510899750 6.34E-05 + 7 -135.1511063827 1.21E-05 + 8 -135.1511070119 2.31E-06 + 9 -135.1511070331 7.70E-07 + 10 -135.1511070356 2.28E-07 + 11 -135.1511070358 3.04E-08 + 12 -135.1511070356 4.73E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.93 s + SCF energy in the final basis set = -135.1511070356 + Total energy in the final basis set = -135.1511070356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.825 -0.690 -0.557 -0.530 + -0.498 -0.434 -0.416 -0.411 -0.302 + -- Virtual -- + 0.069 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.246 0.292 0.310 0.352 0.369 0.385 0.445 0.457 + 0.468 0.489 0.495 0.506 0.525 0.535 0.558 0.578 + 0.597 0.610 0.652 0.669 0.710 0.824 0.829 0.867 + 0.900 0.950 0.983 1.009 1.015 1.071 1.086 1.096 + 1.125 1.150 1.172 1.176 1.207 1.216 1.265 1.291 + 1.316 1.332 1.361 1.376 1.416 1.428 1.461 1.529 + 1.550 1.569 1.597 1.649 1.689 1.750 1.817 1.858 + 2.224 2.302 2.309 2.350 2.414 2.438 2.483 2.563 + 2.583 2.628 2.662 2.738 2.804 2.812 2.835 2.845 + 2.894 2.903 2.955 2.999 3.004 3.019 3.061 3.088 + 3.091 3.111 3.149 3.161 3.220 3.255 3.277 3.312 + 3.337 3.354 3.377 3.398 3.416 3.451 3.466 3.486 + 3.507 3.526 3.548 3.588 3.656 3.681 3.714 3.736 + 3.778 3.789 3.810 3.833 3.854 3.870 3.899 3.937 + 3.945 3.970 4.011 4.035 4.047 4.085 4.101 4.119 + 4.137 4.175 4.198 4.250 4.270 4.287 4.328 4.375 + 4.412 4.485 4.496 4.646 4.706 4.772 4.802 4.806 + 4.830 4.841 4.889 4.922 4.991 5.043 5.112 5.170 + 5.218 5.279 5.307 5.321 5.342 5.365 5.388 5.479 + 5.488 5.548 5.665 5.731 5.765 5.789 5.833 5.899 + 5.984 6.087 6.149 6.736 12.038 12.914 13.489 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.984 -0.825 -0.690 -0.557 -0.530 + -0.498 -0.434 -0.416 -0.411 -0.302 + -- Virtual -- + 0.069 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.246 0.292 0.310 0.352 0.369 0.385 0.445 0.457 + 0.468 0.489 0.495 0.506 0.525 0.535 0.558 0.578 + 0.597 0.610 0.652 0.669 0.710 0.824 0.829 0.867 + 0.900 0.950 0.983 1.009 1.015 1.071 1.086 1.096 + 1.125 1.150 1.172 1.176 1.207 1.216 1.265 1.291 + 1.316 1.332 1.361 1.376 1.416 1.428 1.461 1.529 + 1.550 1.569 1.597 1.649 1.689 1.750 1.817 1.858 + 2.224 2.302 2.309 2.350 2.414 2.438 2.483 2.563 + 2.583 2.628 2.662 2.738 2.804 2.812 2.835 2.845 + 2.894 2.903 2.955 2.999 3.004 3.019 3.061 3.088 + 3.091 3.111 3.149 3.161 3.220 3.255 3.277 3.312 + 3.337 3.354 3.377 3.398 3.416 3.451 3.466 3.486 + 3.507 3.526 3.548 3.588 3.656 3.681 3.714 3.736 + 3.778 3.789 3.810 3.833 3.854 3.870 3.899 3.937 + 3.945 3.970 4.011 4.035 4.047 4.085 4.101 4.119 + 4.137 4.175 4.198 4.250 4.270 4.287 4.328 4.375 + 4.412 4.485 4.496 4.646 4.706 4.772 4.802 4.806 + 4.830 4.841 4.889 4.922 4.991 5.043 5.112 5.170 + 5.218 5.279 5.307 5.321 5.342 5.365 5.388 5.479 + 5.488 5.548 5.665 5.731 5.765 5.789 5.833 5.899 + 5.984 6.087 6.149 6.736 12.038 12.914 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339197 0.000000 + 2 C -0.086521 0.000000 + 3 N -0.417803 0.000000 + 4 H 0.106164 0.000000 + 5 H 0.120551 0.000000 + 6 H 0.097592 0.000000 + 7 H 0.097316 0.000000 + 8 H 0.083998 0.000000 + 9 H 0.169515 0.000000 + 10 H 0.168385 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2387 Y -0.0615 Z 1.2703 + Tot 1.2940 + Quadrupole Moments (Debye-Ang) + XX -20.4247 XY 0.1041 YY -19.7403 + XZ -2.3438 YZ -0.6367 ZZ -22.0945 + Octopole Moments (Debye-Ang^2) + XXX -8.6443 XXY 1.9203 XYY -2.6273 + YYY -0.0990 XXZ 5.3757 XYZ 0.6815 + YYZ 1.6546 XZZ 0.0209 YZZ 1.2325 + ZZZ 5.0124 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.8747 XXXY 0.8465 XXYY -38.9599 + XYYY 1.7416 YYYY -61.0613 XXXZ -5.4906 + XXYZ -1.8821 XYYZ 0.2034 YYYZ -4.5322 + XXZZ -38.5462 XYZZ -1.7466 YYZZ -16.8152 + XZZZ -1.0582 YZZZ -2.8398 ZZZZ -40.4026 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007524 -0.0032913 -0.0002076 -0.0000021 0.0001559 -0.0000584 + 2 0.0005286 0.0003580 0.0005805 -0.0000273 -0.0000021 0.0000427 + 3 -0.0000021 0.0010855 0.0006434 -0.0000671 -0.0000680 -0.0000177 + 7 8 9 10 + 1 0.0023690 0.0003671 0.0002700 0.0011497 + 2 -0.0009438 0.0002474 0.0004026 -0.0011867 + 3 -0.0013449 0.0004555 -0.0014990 0.0008145 + Max gradient component = 3.291E-03 + RMS gradient = 9.731E-04 + Gradient time: CPU 6.07 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2641402681 -0.2458489825 -0.1316186969 + 2 C -0.0297067113 0.5237268180 0.0681759085 + 3 N -1.1734261179 -0.3441960812 -0.2108854499 + 4 H 2.1307013614 0.4057294635 -0.0341900435 + 5 H 1.2825059183 -0.6954348863 -1.1242457312 + 6 H 1.3584132040 -1.0455853432 0.6045986945 + 7 H -0.0351548251 1.3585533886 -0.6354376194 + 8 H -0.0440180386 0.9468314129 1.0785990521 + 9 H -0.9627384526 -1.2939333239 0.0681110215 + 10 H -1.9867197531 -0.0614449333 0.3172506049 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151107036 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013538 0.045007 0.074055 0.081174 0.082813 0.083827 + 0.111562 0.135035 0.159721 0.159999 0.160001 0.163130 + 0.167093 0.234226 0.331339 0.345434 0.346270 0.347891 + 0.348220 0.350046 0.373926 0.454620 0.459660 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00010850 + Step Taken. Stepsize is 0.073407 + + Maximum Tolerance Cnvgd? + Gradient 0.001516 0.000300 NO + Displacement 0.036883 0.001200 NO + Energy change -0.000131 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.061152 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2667295766 -0.2457603343 -0.1330327734 + 2 C -0.0296430702 0.5223063934 0.0701857269 + 3 N -1.1727660922 -0.3458980548 -0.2196880076 + 4 H 2.1316116653 0.4075382373 -0.0319325806 + 5 H 1.2834204144 -0.6894516750 -1.1281536855 + 6 H 1.3634654342 -1.0495308495 0.5985188078 + 7 H -0.0365523149 1.3548857989 -0.6354863625 + 8 H -0.0474515354 0.9400242000 1.0817456814 + 9 H -0.9678851500 -1.2884727765 0.0914508305 + 10 H -1.9869320747 -0.0572434067 0.3067501035 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2803772043 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520463 + N ( 3) 2.443087 1.464423 + H ( 4) 1.088596 2.166708 3.394382 + H ( 5) 1.089682 2.151397 2.641248 1.767630 + H ( 6) 1.091134 2.165770 2.756271 1.763680 1.765634 + H ( 7) 2.124399 1.091425 2.087232 2.441860 2.482814 3.043688 + H ( 8) 2.146822 1.094559 2.147943 2.504423 3.051240 2.486468 + H ( 9) 2.476115 2.039527 1.013524 3.535330 2.629570 2.397792 + H ( 10) 3.288657 2.054950 1.011595 4.158501 3.626823 3.506412 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.766668 + H ( 9) 2.895369 2.606546 + H ( 10) 2.585711 2.314464 1.612680 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933240332 3.50E-02 + 2 -134.9346142212 1.34E-02 + 3 -135.0989660640 3.99E-03 + 4 -135.1202836763 2.92E-03 + 5 -135.1508769204 2.80E-04 + 6 -135.1511562391 6.39E-05 + 7 -135.1511728551 1.22E-05 + 8 -135.1511735042 2.33E-06 + 9 -135.1511735257 7.82E-07 + 10 -135.1511735282 2.31E-07 + 11 -135.1511735284 3.08E-08 + 12 -135.1511735282 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 26.53 s + SCF energy in the final basis set = -135.1511735282 + Total energy in the final basis set = -135.1511735282 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.555 -0.531 + -0.497 -0.434 -0.416 -0.410 -0.304 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.245 0.292 0.310 0.352 0.368 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.650 0.669 0.711 0.824 0.828 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.087 1.096 + 1.124 1.151 1.172 1.177 1.209 1.216 1.264 1.290 + 1.316 1.332 1.360 1.377 1.413 1.428 1.461 1.528 + 1.549 1.569 1.596 1.652 1.685 1.748 1.813 1.858 + 2.223 2.303 2.307 2.351 2.409 2.437 2.482 2.563 + 2.582 2.629 2.662 2.738 2.804 2.812 2.835 2.843 + 2.895 2.901 2.955 2.997 2.998 3.018 3.060 3.089 + 3.092 3.112 3.148 3.162 3.217 3.252 3.280 3.311 + 3.340 3.354 3.375 3.402 3.416 3.451 3.467 3.484 + 3.507 3.522 3.544 3.586 3.657 3.682 3.712 3.734 + 3.779 3.791 3.807 3.829 3.850 3.868 3.898 3.936 + 3.944 3.969 4.011 4.036 4.044 4.083 4.093 4.119 + 4.135 4.169 4.197 4.249 4.271 4.292 4.327 4.369 + 4.415 4.488 4.499 4.648 4.709 4.773 4.802 4.808 + 4.829 4.840 4.894 4.918 4.991 5.044 5.109 5.168 + 5.214 5.276 5.306 5.323 5.341 5.360 5.385 5.480 + 5.486 5.553 5.650 5.727 5.766 5.789 5.831 5.892 + 5.982 6.080 6.145 6.743 12.042 12.876 13.479 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.555 -0.531 + -0.497 -0.434 -0.416 -0.410 -0.304 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.225 + 0.245 0.292 0.310 0.352 0.368 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.650 0.669 0.711 0.824 0.828 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.087 1.096 + 1.124 1.151 1.172 1.177 1.209 1.216 1.264 1.290 + 1.316 1.332 1.360 1.377 1.413 1.428 1.461 1.528 + 1.549 1.569 1.596 1.652 1.685 1.748 1.813 1.858 + 2.223 2.303 2.307 2.351 2.409 2.437 2.482 2.563 + 2.582 2.629 2.662 2.738 2.804 2.812 2.835 2.843 + 2.895 2.901 2.955 2.997 2.998 3.018 3.060 3.089 + 3.092 3.112 3.148 3.162 3.217 3.252 3.280 3.311 + 3.340 3.354 3.375 3.402 3.416 3.451 3.467 3.484 + 3.507 3.522 3.544 3.586 3.657 3.682 3.712 3.734 + 3.779 3.791 3.807 3.829 3.850 3.868 3.898 3.936 + 3.944 3.969 4.011 4.036 4.044 4.083 4.093 4.119 + 4.135 4.169 4.197 4.249 4.271 4.292 4.327 4.369 + 4.415 4.488 4.499 4.648 4.709 4.773 4.802 4.808 + 4.829 4.840 4.894 4.918 4.991 5.044 5.109 5.168 + 5.214 5.276 5.306 5.323 5.341 5.360 5.385 5.480 + 5.486 5.553 5.650 5.727 5.766 5.789 5.831 5.892 + 5.982 6.080 6.145 6.743 12.042 12.876 13.479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.338334 0.000000 + 2 C -0.089610 0.000000 + 3 N -0.413563 0.000000 + 4 H 0.106056 0.000000 + 5 H 0.121035 0.000000 + 6 H 0.097238 0.000000 + 7 H 0.098534 0.000000 + 8 H 0.084892 0.000000 + 9 H 0.167248 0.000000 + 10 H 0.166504 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2352 Y -0.0354 Z 1.3044 + Tot 1.3259 + Quadrupole Moments (Debye-Ang) + XX -20.4281 XY 0.0763 YY -19.7865 + XZ -2.3643 YZ -0.7091 ZZ -22.0942 + Octopole Moments (Debye-Ang^2) + XXX -8.6834 XXY 1.9639 XYY -2.5954 + YYY 0.0227 XXZ 5.4075 XYZ 0.7530 + YYZ 1.7701 XZZ 0.0311 YZZ 1.2758 + ZZZ 5.1596 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.3468 XXXY 0.7816 XXYY -39.0117 + XYYY 1.6529 YYYY -61.0575 XXXZ -5.4673 + XXYZ -1.9652 XYYZ 0.1006 YYYZ -4.6907 + XXZZ -38.6755 XYZZ -1.7615 YYZZ -16.8087 + XZZZ -1.2149 YZZZ -2.8958 ZZZZ -40.5511 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001088 -0.0036604 0.0001211 -0.0000274 -0.0000146 0.0000720 + 2 0.0000227 0.0015147 0.0019318 0.0000315 0.0000349 -0.0000170 + 3 -0.0002270 0.0028434 -0.0021739 -0.0000004 -0.0000498 -0.0000421 + 7 8 9 10 + 1 0.0021149 0.0003689 -0.0000078 0.0009246 + 2 -0.0015767 -0.0001969 0.0000045 -0.0017496 + 3 -0.0019388 0.0001965 -0.0004595 0.0018515 + Max gradient component = 3.660E-03 + RMS gradient = 1.301E-03 + Gradient time: CPU 5.98 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2667295766 -0.2457603343 -0.1330327734 + 2 C -0.0296430702 0.5223063934 0.0701857269 + 3 N -1.1727660922 -0.3458980548 -0.2196880076 + 4 H 2.1316116653 0.4075382373 -0.0319325806 + 5 H 1.2834204144 -0.6894516750 -1.1281536855 + 6 H 1.3634654342 -1.0495308495 0.5985188078 + 7 H -0.0365523149 1.3548857989 -0.6354863625 + 8 H -0.0474515354 0.9400242000 1.0817456814 + 9 H -0.9678851500 -1.2884727765 0.0914508305 + 10 H -1.9869320747 -0.0572434067 0.3067501035 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151173528 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013485 0.045012 0.071756 0.076816 0.082816 0.083838 + 0.098063 0.134666 0.159709 0.159994 0.160133 0.163980 + 0.166266 0.231089 0.328218 0.342846 0.346086 0.347420 + 0.347977 0.349753 0.378094 0.454705 0.457736 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002062 + Step Taken. Stepsize is 0.021588 + + Maximum Tolerance Cnvgd? + Gradient 0.000685 0.000300 NO + Displacement 0.012792 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017197 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2679317197 -0.2460015830 -0.1334392006 + 2 C -0.0284747862 0.5217606233 0.0691800021 + 3 N -1.1735240253 -0.3462531103 -0.2229024430 + 4 H 2.1327718239 0.4070462206 -0.0303477567 + 5 H 1.2853435218 -0.6881722118 -1.1291697491 + 6 H 1.3633356862 -1.0508269072 0.5970814008 + 7 H -0.0390786569 1.3553297308 -0.6350341806 + 8 H -0.0498290031 0.9383992142 1.0808440951 + 9 H -0.9688868767 -1.2864820008 0.0968906481 + 10 H -1.9855925502 -0.0564024429 0.3072549244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2509630577 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520258 + N ( 3) 2.445150 1.466253 + H ( 4) 1.088599 2.166576 3.396488 + H ( 5) 1.089632 2.150837 2.642775 1.767781 + H ( 6) 1.091103 2.165375 2.757618 1.763829 1.765657 + H ( 7) 2.127002 1.091269 2.086193 2.445776 2.484787 3.045401 + H ( 8) 2.147972 1.094307 2.147738 2.506158 3.051652 2.487585 + H ( 9) 2.477702 2.038353 1.013989 3.536172 2.634911 2.396870 + H ( 10) 3.288705 2.054571 1.012193 4.158087 3.627874 3.505453 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.765838 + H ( 9) 2.894724 2.600563 + H ( 10) 2.582598 2.309816 1.609671 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912023279 3.49E-02 + 2 -134.9343743653 1.34E-02 + 3 -135.0989480749 4.00E-03 + 4 -135.1202800078 2.92E-03 + 5 -135.1508850474 2.82E-04 + 6 -135.1511687926 6.41E-05 + 7 -135.1511855173 1.23E-05 + 8 -135.1511861734 2.35E-06 + 9 -135.1511861952 7.93E-07 + 10 -135.1511861978 2.31E-07 + 11 -135.1511861980 3.09E-08 + 12 -135.1511861979 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 25.78 s + SCF energy in the final basis set = -135.1511861979 + Total energy in the final basis set = -135.1511861979 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.669 0.711 0.823 0.827 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.264 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.461 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.303 2.306 2.351 2.407 2.436 2.482 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.842 + 2.895 2.901 2.956 2.995 2.997 3.017 3.060 3.089 + 3.092 3.112 3.148 3.163 3.217 3.252 3.280 3.310 + 3.340 3.354 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.585 3.657 3.683 3.711 3.733 + 3.779 3.792 3.806 3.829 3.847 3.869 3.896 3.937 + 3.944 3.969 4.012 4.036 4.042 4.082 4.091 4.119 + 4.135 4.167 4.197 4.248 4.272 4.294 4.327 4.366 + 4.416 4.488 4.501 4.649 4.710 4.773 4.801 4.807 + 4.829 4.841 4.896 4.917 4.991 5.044 5.108 5.167 + 5.212 5.275 5.306 5.322 5.340 5.358 5.384 5.479 + 5.485 5.554 5.644 5.726 5.767 5.789 5.830 5.890 + 5.980 6.077 6.142 6.745 12.038 12.852 13.478 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.443 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.669 0.711 0.823 0.827 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.264 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.461 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.303 2.306 2.351 2.407 2.436 2.482 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.842 + 2.895 2.901 2.956 2.995 2.997 3.017 3.060 3.089 + 3.092 3.112 3.148 3.163 3.217 3.252 3.280 3.310 + 3.340 3.354 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.585 3.657 3.683 3.711 3.733 + 3.779 3.792 3.806 3.829 3.847 3.869 3.896 3.937 + 3.944 3.969 4.012 4.036 4.042 4.082 4.091 4.119 + 4.135 4.167 4.197 4.248 4.272 4.294 4.327 4.366 + 4.416 4.488 4.501 4.649 4.710 4.773 4.801 4.807 + 4.829 4.841 4.896 4.917 4.991 5.044 5.108 5.167 + 5.212 5.275 5.306 5.322 5.340 5.358 5.384 5.479 + 5.485 5.554 5.644 5.726 5.767 5.789 5.830 5.890 + 5.980 6.077 6.142 6.745 12.038 12.852 13.478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337814 0.000000 + 2 C -0.090738 0.000000 + 3 N -0.412409 0.000000 + 4 H 0.106109 0.000000 + 5 H 0.121158 0.000000 + 6 H 0.097165 0.000000 + 7 H 0.099057 0.000000 + 8 H 0.085188 0.000000 + 9 H 0.166408 0.000000 + 10 H 0.165875 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2433 Y -0.0270 Z 1.3185 + Tot 1.3410 + Quadrupole Moments (Debye-Ang) + XX -20.4446 XY 0.0613 YY -19.7967 + XZ -2.3833 YZ -0.7271 ZZ -22.0936 + Octopole Moments (Debye-Ang^2) + XXX -8.6239 XXY 1.9824 XYY -2.5867 + YYY 0.0790 XXZ 5.4531 XYZ 0.7750 + YYZ 1.8116 XZZ 0.0303 YZZ 1.2845 + ZZZ 5.2353 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6814 XXXY 0.7663 XXYY -39.0555 + XYYY 1.6121 YYYY -61.0519 XXXZ -5.5286 + XXYZ -1.9840 XYYZ 0.0712 YYYZ -4.7230 + XXZZ -38.7183 XYZZ -1.7693 YYZZ -16.8073 + XZZZ -1.2833 YZZZ -2.9022 ZZZZ -40.5904 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002727 -0.0024998 -0.0003212 -0.0000219 -0.0000606 0.0000568 + 2 -0.0001194 0.0015782 0.0021207 0.0000353 0.0000678 -0.0000156 + 3 -0.0001279 0.0030069 -0.0031429 -0.0000001 -0.0000374 -0.0000505 + 7 8 9 10 + 1 0.0016941 0.0001268 -0.0000383 0.0007915 + 2 -0.0015456 -0.0001926 -0.0000292 -0.0018996 + 3 -0.0018528 0.0000567 -0.0000876 0.0022357 + Max gradient component = 3.143E-03 + RMS gradient = 1.296E-03 + Gradient time: CPU 6.17 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679317197 -0.2460015830 -0.1334392006 + 2 C -0.0284747862 0.5217606233 0.0691800021 + 3 N -1.1735240253 -0.3462531103 -0.2229024430 + 4 H 2.1327718239 0.4070462206 -0.0303477567 + 5 H 1.2853435218 -0.6881722118 -1.1291697491 + 6 H 1.3633356862 -1.0508269072 0.5970814008 + 7 H -0.0390786569 1.3553297308 -0.6350341806 + 8 H -0.0498290031 0.9383992142 1.0808440951 + 9 H -0.9688868767 -1.2864820008 0.0968906481 + 10 H -1.9855925502 -0.0564024429 0.3072549244 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151186198 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014938 0.044140 0.054388 0.075844 0.082814 0.083817 + 0.095335 0.134825 0.159689 0.160009 0.160528 0.162365 + 0.165793 0.231116 0.332485 0.341501 0.346096 0.347256 + 0.347983 0.349611 0.368572 0.455153 0.459674 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000295 + Step Taken. Stepsize is 0.007047 + + Maximum Tolerance Cnvgd? + Gradient 0.000251 0.000300 YES + Displacement 0.003929 0.001200 NO + Energy change -0.000013 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007067 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2470925386 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519670 + N ( 3) 2.445572 1.466948 + H ( 4) 1.088601 2.166304 3.397157 + H ( 5) 1.089652 2.150632 2.643911 1.767618 + H ( 6) 1.091090 2.164514 2.756987 1.763889 1.765577 + H ( 7) 2.128310 1.091214 2.086394 2.447776 2.486737 3.046035 + H ( 8) 2.148122 1.094367 2.147400 2.506602 3.051937 2.487505 + H ( 9) 2.477154 2.038249 1.014060 3.535635 2.635164 2.395170 + H ( 10) 3.287925 2.054450 1.012265 4.157415 3.628571 3.503111 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764768 + H ( 9) 2.894722 2.599930 + H ( 10) 2.582051 2.307424 1.609447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0909678169 3.49E-02 + 2 -134.9343553920 1.34E-02 + 3 -135.0989522927 4.00E-03 + 4 -135.1202836449 2.92E-03 + 5 -135.1508858866 2.82E-04 + 6 -135.1511703916 6.41E-05 + 7 -135.1511871503 1.23E-05 + 8 -135.1511878075 2.35E-06 + 9 -135.1511878294 7.96E-07 + 10 -135.1511878320 2.31E-07 + 11 -135.1511878322 3.09E-08 + 12 -135.1511878321 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.38 s wall 26.00 s + SCF energy in the final basis set = -135.1511878321 + Total energy in the final basis set = -135.1511878321 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337653 0.000000 + 2 C -0.090864 0.000000 + 3 N -0.412335 0.000000 + 4 H 0.106140 0.000000 + 5 H 0.121165 0.000000 + 6 H 0.097137 0.000000 + 7 H 0.099160 0.000000 + 8 H 0.085182 0.000000 + 9 H 0.166283 0.000000 + 10 H 0.165784 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2486 Y -0.0260 Z 1.3214 + Tot 1.3448 + Quadrupole Moments (Debye-Ang) + XX -20.4547 XY 0.0562 YY -19.7948 + XZ -2.3913 YZ -0.7268 ZZ -22.0936 + Octopole Moments (Debye-Ang^2) + XXX -8.5790 XXY 1.9876 XYY -2.5855 + YYY 0.0916 XXZ 5.4729 XYZ 0.7776 + YYZ 1.8186 XZZ 0.0291 YZZ 1.2834 + ZZZ 5.2564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.7635 XXXY 0.7582 XXYY -39.0667 + XYYY 1.5995 YYYY -61.0524 XXXZ -5.5638 + XXYZ -1.9811 XYYZ 0.0693 YYYZ -4.7188 + XXZZ -38.7146 XYZZ -1.7728 YYZZ -16.8090 + XZZZ -1.2972 YZZZ -2.8978 ZZZZ -40.5904 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001004 -0.0017966 -0.0006101 -0.0000156 -0.0000368 0.0000259 + 2 -0.0000652 0.0014224 0.0020056 0.0000254 0.0000641 -0.0000087 + 3 -0.0000369 0.0028074 -0.0032490 -0.0000136 -0.0000395 -0.0000564 + 7 8 9 10 + 1 0.0015262 -0.0000020 0.0000064 0.0008023 + 2 -0.0014422 -0.0001049 -0.0000276 -0.0018689 + 3 -0.0016971 0.0000420 -0.0000415 0.0022846 + Max gradient component = 3.249E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 6.08 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151187832 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014765 0.039884 0.056031 0.075850 0.082810 0.083787 + 0.097918 0.134796 0.157993 0.160009 0.160034 0.162328 + 0.165828 0.231110 0.330670 0.341360 0.345465 0.347047 + 0.348000 0.349250 0.356886 0.454761 0.458817 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001603 + + Maximum Tolerance Cnvgd? + Gradient 0.000050 0.000300 YES + Displacement 0.000935 0.001200 YES + Energy change -0.000002 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519670 + N ( 3) 2.445572 1.466948 + H ( 4) 1.088601 2.166304 3.397157 + H ( 5) 1.089652 2.150632 2.643911 1.767618 + H ( 6) 1.091090 2.164514 2.756987 1.763889 1.765577 + H ( 7) 2.128310 1.091214 2.086394 2.447776 2.486737 3.046035 + H ( 8) 2.148122 1.094367 2.147400 2.506602 3.051937 2.487505 + H ( 9) 2.477154 2.038249 1.014060 3.535635 2.635164 2.395170 + H ( 10) 3.287925 2.054450 1.012265 4.157415 3.628571 3.503111 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764768 + H ( 9) 2.894722 2.599930 + H ( 10) 2.582051 2.307424 1.609447 + + Final energy is -135.151187832088 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091214 +H 1 1.094367 2 107.696777 +N 1 1.466948 2 108.396299 3 -122.740296 0 +H 4 1.012265 1 110.583926 2 90.000018 0 +H 4 1.014060 1 109.113974 2 -154.783602 0 +C 1 1.519670 2 108.085051 3 118.153363 0 +H 7 1.088601 1 111.236090 2 -55.619324 0 +H 7 1.089652 1 109.922157 2 64.552759 0 +H 7 1.091090 1 110.941315 2 -175.918254 0 +$end + +PES scan, value: -90.0000 energy: -135.1511878321 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519670 + N ( 3) 2.445572 1.466948 + H ( 4) 1.088601 2.166304 3.397157 + H ( 5) 1.089652 2.150632 2.643911 1.767618 + H ( 6) 1.091090 2.164514 2.756987 1.763889 1.765577 + H ( 7) 2.128310 1.091214 2.086394 2.447776 2.486737 3.046035 + H ( 8) 2.148122 1.094367 2.147400 2.506602 3.051937 2.487505 + H ( 9) 2.477154 2.038249 1.014060 3.535635 2.635164 2.395170 + H ( 10) 3.287925 2.054450 1.012265 4.157415 3.628571 3.503111 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764768 + H ( 9) 2.894722 2.599930 + H ( 10) 2.582051 2.307424 1.609447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0909678134 3.49E-02 + 2 -134.9343553885 1.34E-02 + 3 -135.0989522892 4.00E-03 + 4 -135.1202836414 2.92E-03 + 5 -135.1508858831 2.82E-04 + 6 -135.1511703881 6.41E-05 + 7 -135.1511871468 1.23E-05 + 8 -135.1511878040 2.35E-06 + 9 -135.1511878259 7.96E-07 + 10 -135.1511878285 2.31E-07 + 11 -135.1511878288 3.09E-08 + 12 -135.1511878286 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 24.69 s + SCF energy in the final basis set = -135.1511878286 + Total energy in the final basis set = -135.1511878286 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.524 -0.984 -0.825 -0.690 -0.554 -0.531 + -0.496 -0.434 -0.416 -0.411 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.156 0.174 0.224 + 0.246 0.292 0.310 0.352 0.367 0.384 0.442 0.457 + 0.468 0.490 0.495 0.506 0.526 0.535 0.557 0.578 + 0.597 0.610 0.649 0.668 0.711 0.823 0.826 0.867 + 0.898 0.949 0.982 1.009 1.013 1.071 1.088 1.096 + 1.124 1.151 1.172 1.177 1.209 1.217 1.263 1.291 + 1.316 1.332 1.359 1.377 1.412 1.428 1.460 1.528 + 1.549 1.570 1.595 1.653 1.684 1.747 1.813 1.858 + 2.222 2.302 2.306 2.351 2.407 2.436 2.483 2.563 + 2.583 2.629 2.661 2.737 2.803 2.812 2.835 2.841 + 2.895 2.900 2.956 2.995 2.997 3.017 3.061 3.089 + 3.092 3.111 3.148 3.163 3.217 3.252 3.281 3.310 + 3.340 3.355 3.374 3.404 3.416 3.450 3.467 3.483 + 3.507 3.521 3.543 3.584 3.656 3.683 3.710 3.732 + 3.779 3.792 3.805 3.829 3.847 3.869 3.895 3.937 + 3.944 3.970 4.013 4.036 4.042 4.082 4.091 4.119 + 4.136 4.166 4.197 4.248 4.272 4.295 4.327 4.366 + 4.416 4.488 4.501 4.649 4.711 4.773 4.801 4.807 + 4.829 4.841 4.896 4.918 4.991 5.044 5.109 5.168 + 5.212 5.275 5.306 5.321 5.340 5.357 5.384 5.479 + 5.486 5.554 5.644 5.725 5.768 5.789 5.831 5.889 + 5.979 6.076 6.142 6.745 12.036 12.845 13.480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337653 0.000000 + 2 C -0.090864 0.000000 + 3 N -0.412335 0.000000 + 4 H 0.106140 0.000000 + 5 H 0.121165 0.000000 + 6 H 0.097137 0.000000 + 7 H 0.099160 0.000000 + 8 H 0.085182 0.000000 + 9 H 0.166283 0.000000 + 10 H 0.165784 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2486 Y -0.0260 Z 1.3214 + Tot 1.3448 + Quadrupole Moments (Debye-Ang) + XX -20.4547 XY 0.0562 YY -19.7948 + XZ -2.3913 YZ -0.7268 ZZ -22.0936 + Octopole Moments (Debye-Ang^2) + XXX -8.5790 XXY 1.9876 XYY -2.5855 + YYY 0.0916 XXZ 5.4729 XYZ 0.7776 + YYZ 1.8186 XZZ 0.0291 YZZ 1.2834 + ZZZ 5.2564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.7635 XXXY 0.7582 XXYY -39.0667 + XYYY 1.5995 YYYY -61.0524 XXXZ -5.5638 + XXYZ -1.9811 XYYZ 0.0693 YYYZ -4.7188 + XXZZ -38.7146 XYZZ -1.7728 YYZZ -16.8090 + XZZZ -1.2972 YZZZ -2.8978 ZZZZ -40.5904 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001004 -0.0017966 -0.0006101 -0.0000156 -0.0000368 0.0000259 + 2 -0.0000652 0.0014224 0.0020056 0.0000254 0.0000641 -0.0000087 + 3 -0.0000369 0.0028074 -0.0032490 -0.0000136 -0.0000395 -0.0000564 + 7 8 9 10 + 1 0.0015262 -0.0000020 0.0000064 0.0008023 + 2 -0.0014422 -0.0001049 -0.0000276 -0.0018689 + 3 -0.0016971 0.0000420 -0.0000415 0.0022846 + Max gradient component = 3.249E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 6.05 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2679514812 -0.2460723522 -0.1335003215 + 2 C -0.0278833053 0.5217158081 0.0682688622 + 3 N -1.1739107117 -0.3463234137 -0.2233898670 + 4 H 2.1331327639 0.4064029568 -0.0296326738 + 5 H 1.2863344622 -0.6882680538 -1.1292239173 + 6 H 1.3620888398 -1.0510257248 0.5970236821 + 7 H -0.0401927811 1.3561682586 -0.6347858676 + 8 H -0.0506313466 0.9386438340 1.0798478789 + 9 H -0.9683715163 -1.2863597338 0.0966133471 + 10 H -1.9845210331 -0.0564840464 0.3091366174 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151187829 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -90.000 -80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057602 0.073719 0.080408 0.082867 + 0.083804 0.099476 0.133175 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219138 0.303984 0.343128 0.346727 + 0.346870 0.348529 0.349749 0.361080 0.452995 0.455954 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01475394 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01526738 + Step Taken. Stepsize is 0.171955 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219879 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2898508635 -0.2509667097 -0.1370003668 + 2 C -0.0129261619 0.5052437305 0.0626498527 + 3 N -1.1750990512 -0.3502852072 -0.2010081092 + 4 H 2.1489891670 0.4098743331 -0.0358397808 + 5 H 1.3120951484 -0.6965868985 -1.1311285491 + 6 H 1.3917847035 -1.0524019618 0.5963471403 + 7 H -0.1002204059 1.3652761747 -0.6032913855 + 8 H -0.0462606222 0.9308597446 1.0703574774 + 9 H -0.9973125400 -1.2984454214 0.1114969275 + 10 H -2.0069042481 -0.0141702515 0.2677745341 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0360185502 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519520 + N ( 3) 2.467780 1.467001 + H ( 4) 1.088606 2.166258 3.413896 + H ( 5) 1.089662 2.150624 2.677907 1.767571 + H ( 6) 1.091095 2.164326 2.778063 1.763879 1.765539 + H ( 7) 2.182193 1.091217 2.064061 2.508732 2.554315 3.083890 + H ( 8) 2.153978 1.094411 2.128845 2.512811 3.056183 2.495193 + H ( 9) 2.527861 2.055407 1.014039 3.583194 2.690672 2.450184 + H ( 10) 3.329941 2.070704 1.012240 4.188490 3.665840 3.568889 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.729951 + H ( 9) 2.900191 2.606476 + H ( 10) 2.509397 2.319773 1.641055 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0829380528 3.48E-02 + 2 -134.9346178596 1.34E-02 + 3 -135.0989449751 3.99E-03 + 4 -135.1200734964 2.92E-03 + 5 -135.1505756902 2.77E-04 + 6 -135.1508499101 6.35E-05 + 7 -135.1508663722 1.22E-05 + 8 -135.1508670112 2.41E-06 + 9 -135.1508670337 8.39E-07 + 10 -135.1508670366 2.18E-07 + 11 -135.1508670369 2.98E-08 + 12 -135.1508670367 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.12 s + SCF energy in the final basis set = -135.1508670367 + Total energy in the final basis set = -135.1508670367 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.980 -0.824 -0.691 -0.556 -0.528 + -0.495 -0.434 -0.417 -0.415 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.135 0.147 0.156 0.173 0.224 + 0.247 0.293 0.308 0.350 0.369 0.383 0.446 0.456 + 0.473 0.494 0.496 0.507 0.525 0.533 0.557 0.581 + 0.594 0.613 0.651 0.675 0.710 0.812 0.825 0.860 + 0.901 0.949 0.981 1.009 1.020 1.074 1.085 1.090 + 1.119 1.141 1.171 1.180 1.204 1.220 1.265 1.294 + 1.324 1.343 1.362 1.372 1.414 1.434 1.450 1.527 + 1.554 1.571 1.602 1.650 1.689 1.746 1.824 1.858 + 2.217 2.289 2.312 2.342 2.408 2.429 2.492 2.552 + 2.571 2.634 2.672 2.732 2.801 2.810 2.832 2.841 + 2.890 2.906 2.961 2.989 2.999 3.027 3.063 3.077 + 3.087 3.112 3.150 3.162 3.218 3.263 3.272 3.313 + 3.342 3.360 3.374 3.392 3.416 3.448 3.468 3.485 + 3.503 3.516 3.552 3.587 3.642 3.682 3.722 3.738 + 3.773 3.779 3.806 3.824 3.846 3.864 3.884 3.940 + 3.946 3.986 4.022 4.041 4.046 4.083 4.106 4.119 + 4.133 4.164 4.189 4.248 4.270 4.285 4.319 4.383 + 4.408 4.461 4.491 4.652 4.689 4.768 4.791 4.810 + 4.820 4.851 4.902 4.952 5.001 5.044 5.098 5.158 + 5.213 5.274 5.287 5.311 5.325 5.347 5.386 5.461 + 5.481 5.523 5.678 5.731 5.769 5.784 5.840 5.903 + 5.977 6.088 6.137 6.717 12.062 12.828 13.464 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.980 -0.824 -0.691 -0.556 -0.528 + -0.495 -0.434 -0.417 -0.415 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.135 0.147 0.156 0.173 0.224 + 0.247 0.293 0.308 0.350 0.369 0.383 0.446 0.456 + 0.473 0.494 0.496 0.507 0.525 0.533 0.557 0.581 + 0.594 0.613 0.651 0.675 0.710 0.812 0.825 0.860 + 0.901 0.949 0.981 1.009 1.020 1.074 1.085 1.090 + 1.119 1.141 1.171 1.180 1.204 1.220 1.265 1.294 + 1.324 1.343 1.362 1.372 1.414 1.434 1.450 1.527 + 1.554 1.571 1.602 1.650 1.689 1.746 1.824 1.858 + 2.217 2.289 2.312 2.342 2.408 2.429 2.492 2.552 + 2.571 2.634 2.672 2.732 2.801 2.810 2.832 2.841 + 2.890 2.906 2.961 2.989 2.999 3.027 3.063 3.077 + 3.087 3.112 3.150 3.162 3.218 3.263 3.272 3.313 + 3.342 3.360 3.374 3.392 3.416 3.448 3.468 3.485 + 3.503 3.516 3.552 3.587 3.642 3.682 3.722 3.738 + 3.773 3.779 3.806 3.824 3.846 3.864 3.884 3.940 + 3.946 3.986 4.022 4.041 4.046 4.083 4.106 4.119 + 4.133 4.164 4.189 4.248 4.270 4.285 4.319 4.383 + 4.408 4.461 4.491 4.652 4.689 4.768 4.791 4.810 + 4.820 4.851 4.902 4.952 5.001 5.044 5.098 5.158 + 5.213 5.274 5.287 5.311 5.325 5.347 5.386 5.461 + 5.481 5.523 5.678 5.731 5.769 5.784 5.840 5.903 + 5.977 6.088 6.137 6.717 12.062 12.828 13.464 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336224 0.000000 + 2 C -0.089828 0.000000 + 3 N -0.430028 0.000000 + 4 H 0.106965 0.000000 + 5 H 0.119810 0.000000 + 6 H 0.100256 0.000000 + 7 H 0.102763 0.000000 + 8 H 0.082552 0.000000 + 9 H 0.170658 0.000000 + 10 H 0.173076 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1941 Y 0.0006 Z 1.2338 + Tot 1.2490 + Quadrupole Moments (Debye-Ang) + XX -20.1155 XY -0.1299 YY -19.6739 + XZ -2.1821 YZ -0.7315 ZZ -22.2461 + Octopole Moments (Debye-Ang^2) + XXX -9.5406 XXY 2.2718 XYY -2.9190 + YYY 0.4039 XXZ 5.0888 XYZ 0.7655 + YYZ 1.7960 XZZ -0.0841 YZZ 1.2870 + ZZZ 4.9087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9263 XXXY 0.6338 XXYY -39.2957 + XYYY 1.8138 YYYY -60.2735 XXXZ -4.4985 + XXYZ -1.9358 XYYZ 0.2753 YYYZ -4.6927 + XXZZ -39.2663 XYZZ -1.7979 YYZZ -16.8095 + XZZZ -0.6962 YZZZ -2.8178 ZZZZ -40.2651 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031166 0.0092805 -0.0040640 0.0003596 -0.0003204 0.0006998 + 2 -0.0019819 -0.0038607 0.0048175 -0.0000794 0.0002337 -0.0005449 + 3 0.0033144 -0.0051668 0.0033121 -0.0001006 -0.0000234 -0.0000921 + 7 8 9 10 + 1 -0.0057964 -0.0031333 0.0017785 -0.0019210 + 2 0.0011790 0.0017001 -0.0023119 0.0008484 + 3 0.0030143 -0.0024750 -0.0021769 0.0003940 + Max gradient component = 9.280E-03 + RMS gradient = 3.081E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2898508635 -0.2509667097 -0.1370003668 + 2 C -0.0129261619 0.5052437305 0.0626498527 + 3 N -1.1750990512 -0.3502852072 -0.2010081092 + 4 H 2.1489891670 0.4098743331 -0.0358397808 + 5 H 1.3120951484 -0.6965868985 -1.1311285491 + 6 H 1.3917847035 -1.0524019618 0.5963471403 + 7 H -0.1002204059 1.3652761747 -0.6032913855 + 8 H -0.0462606222 0.9308597446 1.0703574774 + 9 H -0.9973125400 -1.2984454214 0.1114969275 + 10 H -2.0069042481 -0.0141702515 0.2677745341 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150867037 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.148 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.960521 0.044999 0.063215 0.073788 0.082261 0.083044 + 0.083814 0.116463 0.135801 0.159999 0.161499 0.229350 + 0.311472 0.344300 0.346782 0.347086 0.348537 0.349789 + 0.361832 0.453812 0.458521 1.046044 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003799 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00083657 + Step Taken. Stepsize is 0.081231 + + Maximum Tolerance Cnvgd? + Gradient 0.006707 0.000300 NO + Displacement 0.042056 0.001200 NO + Energy change 0.000321 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092350 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2799146654 -0.2475514957 -0.1400535693 + 2 C -0.0159472698 0.5085281486 0.0677236161 + 3 N -1.1658766337 -0.3599240052 -0.2011926492 + 4 H 2.1401637838 0.4111826475 -0.0372264759 + 5 H 1.3005060705 -0.6905187555 -1.1355302538 + 6 H 1.3778781360 -1.0505378353 0.5914897095 + 7 H -0.0786834023 1.3672005614 -0.6034463809 + 8 H -0.0387152108 0.9304122099 1.0790864973 + 9 H -0.9896380558 -1.2996536766 0.1321846004 + 10 H -2.0056052303 -0.0207402663 0.2473226463 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2193420844 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514624 + N ( 3) 2.449135 1.465900 + H ( 4) 1.088362 2.160858 3.398734 + H ( 5) 1.089779 2.149089 2.658068 1.767779 + H ( 6) 1.090660 2.155868 2.752450 1.764367 1.765842 + H ( 7) 2.160543 1.091661 2.080086 2.481503 2.533670 3.065111 + H ( 8) 2.147716 1.096065 2.138826 2.502652 3.053761 2.483677 + H ( 9) 2.516327 2.054690 1.012567 3.570899 2.687547 2.424490 + H ( 10) 3.316044 2.066669 1.010621 4.177909 3.645718 3.553434 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738763 + H ( 9) 2.912577 2.602705 + H ( 10) 2.522541 2.337772 1.637396 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000037 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0929004715 3.49E-02 + 2 -134.9356650174 1.34E-02 + 3 -135.0993882171 3.99E-03 + 4 -135.1205508026 2.92E-03 + 5 -135.1511743918 2.74E-04 + 6 -135.1514423704 6.38E-05 + 7 -135.1514589914 1.23E-05 + 8 -135.1514596380 2.32E-06 + 9 -135.1514596593 8.02E-07 + 10 -135.1514596619 2.21E-07 + 11 -135.1514596622 3.01E-08 + 12 -135.1514596620 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.48 s + SCF energy in the final basis set = -135.1514596620 + Total energy in the final basis set = -135.1514596620 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.825 -0.690 -0.557 -0.530 + -0.496 -0.433 -0.416 -0.415 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.157 0.174 0.224 + 0.247 0.292 0.309 0.351 0.370 0.383 0.446 0.455 + 0.471 0.493 0.498 0.507 0.525 0.534 0.558 0.581 + 0.594 0.613 0.651 0.677 0.711 0.817 0.828 0.861 + 0.898 0.950 0.980 1.007 1.017 1.076 1.084 1.093 + 1.121 1.148 1.173 1.182 1.205 1.218 1.261 1.287 + 1.324 1.340 1.367 1.372 1.413 1.433 1.456 1.528 + 1.551 1.569 1.602 1.652 1.689 1.746 1.823 1.860 + 2.221 2.295 2.318 2.345 2.410 2.434 2.491 2.553 + 2.574 2.634 2.670 2.737 2.803 2.811 2.834 2.844 + 2.890 2.905 2.959 2.993 3.000 3.024 3.062 3.080 + 3.087 3.111 3.150 3.160 3.219 3.264 3.275 3.313 + 3.342 3.361 3.378 3.391 3.416 3.452 3.469 3.489 + 3.502 3.515 3.552 3.594 3.650 3.681 3.724 3.744 + 3.776 3.785 3.810 3.826 3.850 3.868 3.888 3.938 + 3.946 3.979 4.019 4.038 4.047 4.083 4.109 4.124 + 4.133 4.169 4.190 4.252 4.272 4.287 4.326 4.383 + 4.413 4.463 4.496 4.646 4.689 4.773 4.797 4.813 + 4.821 4.850 4.903 4.938 5.001 5.042 5.097 5.157 + 5.218 5.277 5.301 5.318 5.333 5.355 5.394 5.471 + 5.486 5.530 5.680 5.734 5.768 5.788 5.842 5.901 + 5.982 6.092 6.136 6.722 12.092 12.866 13.499 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.981 -0.825 -0.690 -0.557 -0.530 + -0.496 -0.433 -0.416 -0.415 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.157 0.174 0.224 + 0.247 0.292 0.309 0.351 0.370 0.383 0.446 0.455 + 0.471 0.493 0.498 0.507 0.525 0.534 0.558 0.581 + 0.594 0.613 0.651 0.677 0.711 0.817 0.828 0.861 + 0.898 0.950 0.980 1.007 1.017 1.076 1.084 1.093 + 1.121 1.148 1.173 1.182 1.205 1.218 1.261 1.287 + 1.324 1.340 1.367 1.372 1.413 1.433 1.456 1.528 + 1.551 1.569 1.602 1.652 1.689 1.746 1.823 1.860 + 2.221 2.295 2.318 2.345 2.410 2.434 2.491 2.553 + 2.574 2.634 2.670 2.737 2.803 2.811 2.834 2.844 + 2.890 2.905 2.959 2.993 3.000 3.024 3.062 3.080 + 3.087 3.111 3.150 3.160 3.219 3.264 3.275 3.313 + 3.342 3.361 3.378 3.391 3.416 3.452 3.469 3.489 + 3.502 3.515 3.552 3.594 3.650 3.681 3.724 3.744 + 3.776 3.785 3.810 3.826 3.850 3.868 3.888 3.938 + 3.946 3.979 4.019 4.038 4.047 4.083 4.109 4.124 + 4.133 4.169 4.190 4.252 4.272 4.287 4.326 4.383 + 4.413 4.463 4.496 4.646 4.689 4.773 4.797 4.813 + 4.821 4.850 4.903 4.938 5.001 5.042 5.097 5.157 + 5.218 5.277 5.301 5.318 5.333 5.355 5.394 5.471 + 5.486 5.530 5.680 5.734 5.768 5.788 5.842 5.901 + 5.982 6.092 6.136 6.722 12.092 12.866 13.499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335849 0.000000 + 2 C -0.088185 0.000000 + 3 N -0.427471 0.000000 + 4 H 0.105765 0.000000 + 5 H 0.120030 0.000000 + 6 H 0.098953 0.000000 + 7 H 0.101220 0.000000 + 8 H 0.082567 0.000000 + 9 H 0.170741 0.000000 + 10 H 0.172230 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1600 Y 0.0235 Z 1.2306 + Tot 1.2412 + Quadrupole Moments (Debye-Ang) + XX -20.1053 XY -0.0925 YY -19.6974 + XZ -2.1425 YZ -0.7989 ZZ -22.2326 + Octopole Moments (Debye-Ang^2) + XXX -9.8003 XXY 2.2909 XYY -2.8517 + YYY 0.4585 XXZ 4.9014 XYZ 0.8274 + YYZ 1.8432 XZZ -0.0598 YZZ 1.3329 + ZZZ 4.8786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.7950 XXXY 0.3018 XXYY -39.0725 + XYYY 1.5433 YYYY -60.5712 XXXZ -4.0975 + XXYZ -1.9988 XYYZ 0.1903 YYYZ -4.8704 + XXZZ -38.9511 XYZZ -1.8802 YYZZ -16.8766 + XZZZ -0.5935 YZZZ -2.8974 ZZZZ -40.3615 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000802 0.0068722 -0.0033292 -0.0001503 -0.0000489 -0.0000978 + 2 -0.0006683 -0.0026574 0.0010547 0.0001083 0.0000896 0.0000141 + 3 0.0023232 -0.0038349 0.0036415 -0.0001752 -0.0001530 -0.0001016 + 7 8 9 10 + 1 -0.0021905 -0.0017147 0.0009325 -0.0001931 + 2 0.0013543 0.0016937 -0.0014200 0.0004311 + 3 0.0019505 -0.0012012 -0.0024085 -0.0000408 + Max gradient component = 6.872E-03 + RMS gradient = 2.058E-03 + Gradient time: CPU 5.98 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2799146654 -0.2475514957 -0.1400535693 + 2 C -0.0159472698 0.5085281486 0.0677236161 + 3 N -1.1658766337 -0.3599240052 -0.2011926492 + 4 H 2.1401637838 0.4111826475 -0.0372264759 + 5 H 1.3005060705 -0.6905187555 -1.1355302538 + 6 H 1.3778781360 -1.0505378353 0.5914897095 + 7 H -0.0786834023 1.3672005614 -0.6034463809 + 8 H -0.0387152108 0.9304122099 1.0790864973 + 9 H -0.9896380558 -1.2996536766 0.1321846004 + 10 H -2.0056052303 -0.0207402663 0.2473226463 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151459662 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.949662 0.033620 0.045014 0.073456 0.079037 0.082908 + 0.083794 0.103937 0.133840 0.159831 0.160000 0.167219 + 0.231530 0.333758 0.344159 0.346776 0.348058 0.348919 + 0.350409 0.372567 0.452964 0.463377 1.063163 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00069984 + Step Taken. Stepsize is 0.139463 + + Maximum Tolerance Cnvgd? + Gradient 0.002854 0.000300 NO + Displacement 0.066526 0.001200 NO + Energy change -0.000593 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.135477 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2730876381 -0.2434129291 -0.1442047534 + 2 C -0.0240679265 0.5093306477 0.0774492752 + 3 N -1.1572696113 -0.3680108686 -0.2060964771 + 4 H 2.1350437997 0.4129188003 -0.0384421792 + 5 H 1.2897065191 -0.6781964107 -1.1431132702 + 6 H 1.3760316823 -1.0533068192 0.5793749544 + 7 H -0.0580831902 1.3599326601 -0.6058752630 + 8 H -0.0355613635 0.9210471992 1.0945534975 + 9 H -0.9845142257 -1.2880982194 0.1756716871 + 10 H -2.0103764688 -0.0238065275 0.2110402692 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3690675372 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516036 + N ( 3) 2.434336 1.460915 + H ( 4) 1.088543 2.164368 3.387814 + H ( 5) 1.089555 2.150813 2.638543 1.767887 + H ( 6) 1.090914 2.157323 2.739382 1.762843 1.764972 + H ( 7) 2.134449 1.091610 2.086582 2.455325 2.501826 3.047167 + H ( 8) 2.145472 1.097335 2.147461 2.500680 3.053042 2.481144 + H ( 9) 2.508078 2.040308 1.011015 3.559627 2.698750 2.406300 + H ( 10) 3.309919 2.060947 1.010085 4.175821 3.626638 3.558553 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756299 + H ( 9) 2.912243 2.573942 + H ( 10) 2.528544 2.360771 1.628520 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1011905935 3.50E-02 + 2 -134.9359955516 1.34E-02 + 3 -135.0995827887 4.00E-03 + 4 -135.1208806870 2.93E-03 + 5 -135.1515992964 2.72E-04 + 6 -135.1518625971 6.41E-05 + 7 -135.1518792934 1.25E-05 + 8 -135.1518799595 2.22E-06 + 9 -135.1518799794 7.60E-07 + 10 -135.1518799818 2.25E-07 + 11 -135.1518799820 3.09E-08 + 12 -135.1518799819 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.45 s + SCF energy in the final basis set = -135.1518799819 + Total energy in the final basis set = -135.1518799819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.558 -0.532 + -0.496 -0.432 -0.417 -0.411 -0.302 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.158 0.175 0.224 + 0.246 0.293 0.310 0.352 0.370 0.384 0.445 0.456 + 0.469 0.494 0.498 0.507 0.526 0.535 0.557 0.581 + 0.594 0.614 0.650 0.678 0.716 0.820 0.832 0.860 + 0.894 0.949 0.979 1.004 1.014 1.077 1.084 1.097 + 1.122 1.156 1.174 1.184 1.212 1.215 1.258 1.281 + 1.323 1.337 1.370 1.374 1.410 1.431 1.463 1.530 + 1.550 1.567 1.602 1.658 1.687 1.745 1.819 1.862 + 2.227 2.302 2.320 2.351 2.409 2.437 2.486 2.557 + 2.574 2.633 2.668 2.743 2.807 2.812 2.835 2.846 + 2.893 2.903 2.958 2.993 2.994 3.020 3.058 3.083 + 3.089 3.111 3.147 3.160 3.218 3.262 3.281 3.314 + 3.344 3.361 3.382 3.391 3.417 3.457 3.471 3.491 + 3.501 3.512 3.550 3.600 3.659 3.682 3.726 3.749 + 3.777 3.793 3.807 3.822 3.852 3.865 3.895 3.933 + 3.947 3.970 4.012 4.035 4.049 4.085 4.112 4.127 + 4.134 4.171 4.191 4.252 4.275 4.294 4.330 4.378 + 4.419 4.470 4.503 4.644 4.695 4.778 4.801 4.813 + 4.827 4.846 4.903 4.922 5.003 5.044 5.090 5.159 + 5.217 5.276 5.306 5.334 5.342 5.358 5.394 5.479 + 5.489 5.541 5.676 5.741 5.772 5.792 5.840 5.899 + 5.987 6.091 6.141 6.732 12.136 12.921 13.490 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.558 -0.532 + -0.496 -0.432 -0.417 -0.411 -0.302 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.158 0.175 0.224 + 0.246 0.293 0.310 0.352 0.370 0.384 0.445 0.456 + 0.469 0.494 0.498 0.507 0.526 0.535 0.557 0.581 + 0.594 0.614 0.650 0.678 0.716 0.820 0.832 0.860 + 0.894 0.949 0.979 1.004 1.014 1.077 1.084 1.097 + 1.122 1.156 1.174 1.184 1.212 1.215 1.258 1.281 + 1.323 1.337 1.370 1.374 1.410 1.431 1.463 1.530 + 1.550 1.567 1.602 1.658 1.687 1.745 1.819 1.862 + 2.227 2.302 2.320 2.351 2.409 2.437 2.486 2.557 + 2.574 2.633 2.668 2.743 2.807 2.812 2.835 2.846 + 2.893 2.903 2.958 2.993 2.994 3.020 3.058 3.083 + 3.089 3.111 3.147 3.160 3.218 3.262 3.281 3.314 + 3.344 3.361 3.382 3.391 3.417 3.457 3.471 3.491 + 3.501 3.512 3.550 3.600 3.659 3.682 3.726 3.749 + 3.777 3.793 3.807 3.822 3.852 3.865 3.895 3.933 + 3.947 3.970 4.012 4.035 4.049 4.085 4.112 4.127 + 4.134 4.171 4.191 4.252 4.275 4.294 4.330 4.378 + 4.419 4.470 4.503 4.644 4.695 4.778 4.801 4.813 + 4.827 4.846 4.903 4.922 5.003 5.044 5.090 5.159 + 5.217 5.276 5.306 5.334 5.342 5.358 5.394 5.479 + 5.489 5.541 5.676 5.741 5.772 5.792 5.840 5.899 + 5.987 6.091 6.141 6.732 12.136 12.921 13.490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335828 0.000000 + 2 C -0.089368 0.000000 + 3 N -0.420458 0.000000 + 4 H 0.104811 0.000000 + 5 H 0.120700 0.000000 + 6 H 0.097251 0.000000 + 7 H 0.100457 0.000000 + 8 H 0.082840 0.000000 + 9 H 0.168909 0.000000 + 10 H 0.170687 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1060 Y 0.0617 Z 1.2431 + Tot 1.2491 + Quadrupole Moments (Debye-Ang) + XX -20.0356 XY -0.0859 YY -19.8185 + XZ -2.0934 YZ -0.9325 ZZ -22.1999 + Octopole Moments (Debye-Ang^2) + XXX -10.1388 XXY 2.3231 XYY -2.7141 + YYY 0.5823 XXZ 4.6632 XYZ 0.9440 + YYZ 1.9583 XZZ -0.0440 YZZ 1.3954 + ZZZ 4.8828 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.9334 XXXY 0.0272 XXYY -38.9497 + XYYY 1.2773 YYYY -60.8297 XXXZ -3.5266 + XXYZ -2.1346 XYYZ 0.0412 YYYZ -5.1701 + XXZZ -38.7995 XYZZ -1.9022 YYZZ -16.8917 + XZZZ -0.5484 YZZZ -3.0198 ZZZZ -40.5910 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013744 -0.0004220 -0.0009171 0.0000233 0.0002308 -0.0002780 + 2 0.0005429 -0.0017598 0.0000795 -0.0000722 -0.0000479 0.0002236 + 3 0.0004939 -0.0007274 0.0026748 -0.0002044 -0.0000705 -0.0000465 + 7 8 9 10 + 1 0.0014156 -0.0001643 0.0006441 0.0008420 + 2 0.0000317 0.0008222 0.0007096 -0.0005297 + 3 -0.0003140 0.0003474 -0.0021031 -0.0000502 + Max gradient component = 2.675E-03 + RMS gradient = 8.894E-04 + Gradient time: CPU 6.03 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2730876381 -0.2434129291 -0.1442047534 + 2 C -0.0240679265 0.5093306477 0.0774492752 + 3 N -1.1572696113 -0.3680108686 -0.2060964771 + 4 H 2.1350437997 0.4129188003 -0.0384421792 + 5 H 1.2897065191 -0.6781964107 -1.1431132702 + 6 H 1.3760316823 -1.0533068192 0.5793749544 + 7 H -0.0580831902 1.3599326601 -0.6058752630 + 8 H -0.0355613635 0.9210471992 1.0945534975 + 9 H -0.9845142257 -1.2880982194 0.1756716871 + 10 H -2.0103764688 -0.0238065275 0.2110402692 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151879982 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.936359 0.022654 0.045033 0.073974 0.080800 0.082915 + 0.083798 0.111443 0.135977 0.159998 0.160000 0.161796 + 0.167153 0.233565 0.335454 0.345763 0.346786 0.348449 + 0.349591 0.357862 0.371768 0.455341 0.471572 1.087344 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000079 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012652 + Step Taken. Stepsize is 0.065368 + + Maximum Tolerance Cnvgd? + Gradient 0.001607 0.000300 NO + Displacement 0.033256 0.001200 NO + Energy change -0.000420 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056685 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2743435141 -0.2424857917 -0.1454774133 + 2 C -0.0260802512 0.5086533982 0.0800996594 + 3 N -1.1557146310 -0.3711795183 -0.2116192654 + 4 H 2.1349593563 0.4151409358 -0.0366063743 + 5 H 1.2890695780 -0.6721707079 -1.1464666278 + 6 H 1.3811475669 -1.0564419916 0.5735480739 + 7 H -0.0562884587 1.3559468231 -0.6070705702 + 8 H -0.0361858210 0.9148861831 1.0986972329 + 9 H -0.9905996933 -1.2829423664 0.1962359641 + 10 H -2.0106543070 -0.0210094316 0.1990170612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3351615140 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518617 + N ( 3) 2.434362 1.461260 + H ( 4) 1.088570 2.166208 3.387841 + H ( 5) 1.089415 2.151379 2.634674 1.769058 + H ( 6) 1.091297 2.161783 2.742579 1.762407 1.764821 + H ( 7) 2.130408 1.091339 2.085206 2.451961 2.492829 3.046260 + H ( 8) 2.145919 1.096662 2.150404 2.500506 3.052182 2.484100 + H ( 9) 2.515807 2.038038 1.012383 3.564663 2.715287 2.412230 + H ( 10) 3.310429 2.057479 1.011021 4.175148 3.622501 3.566050 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761983 + H ( 9) 2.912383 2.560428 + H ( 10) 2.522961 2.363017 1.622650 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000035 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.81E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0977647202 3.50E-02 + 2 -134.9354698709 1.34E-02 + 3 -135.0994880569 4.01E-03 + 4 -135.1208742067 2.93E-03 + 5 -135.1516807257 2.75E-04 + 6 -135.1519504146 6.43E-05 + 7 -135.1519672459 1.26E-05 + 8 -135.1519679253 2.21E-06 + 9 -135.1519679450 7.61E-07 + 10 -135.1519679475 2.28E-07 + 11 -135.1519679477 3.13E-08 + 12 -135.1519679475 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.51 s wall 26.07 s + SCF energy in the final basis set = -135.1519679475 + Total energy in the final basis set = -135.1519679475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.557 -0.533 + -0.495 -0.432 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.159 0.175 0.223 + 0.245 0.294 0.310 0.351 0.369 0.384 0.444 0.456 + 0.469 0.495 0.497 0.507 0.526 0.535 0.556 0.581 + 0.593 0.614 0.648 0.678 0.717 0.819 0.833 0.860 + 0.893 0.948 0.978 1.004 1.012 1.077 1.085 1.098 + 1.121 1.158 1.174 1.185 1.212 1.217 1.257 1.279 + 1.323 1.337 1.370 1.375 1.408 1.430 1.464 1.529 + 1.549 1.568 1.602 1.660 1.684 1.743 1.817 1.862 + 2.227 2.303 2.320 2.352 2.407 2.437 2.484 2.557 + 2.572 2.633 2.668 2.744 2.807 2.813 2.836 2.846 + 2.894 2.902 2.958 2.988 2.993 3.018 3.058 3.083 + 3.089 3.112 3.146 3.160 3.216 3.260 3.283 3.314 + 3.345 3.361 3.382 3.392 3.417 3.457 3.470 3.488 + 3.501 3.509 3.546 3.600 3.659 3.682 3.725 3.748 + 3.777 3.794 3.805 3.820 3.850 3.861 3.896 3.931 + 3.947 3.968 4.010 4.032 4.049 4.085 4.108 4.122 + 4.137 4.169 4.191 4.251 4.276 4.298 4.329 4.373 + 4.421 4.474 4.505 4.645 4.698 4.778 4.802 4.812 + 4.828 4.843 4.905 4.918 5.003 5.044 5.086 5.157 + 5.214 5.274 5.305 5.335 5.344 5.358 5.391 5.481 + 5.488 5.545 5.664 5.740 5.773 5.792 5.837 5.893 + 5.985 6.085 6.137 6.736 12.139 12.904 13.473 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.984 -0.825 -0.689 -0.557 -0.533 + -0.495 -0.432 -0.417 -0.410 -0.303 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.159 0.175 0.223 + 0.245 0.294 0.310 0.351 0.369 0.384 0.444 0.456 + 0.469 0.495 0.497 0.507 0.526 0.535 0.556 0.581 + 0.593 0.614 0.648 0.678 0.717 0.819 0.833 0.860 + 0.893 0.948 0.978 1.004 1.012 1.077 1.085 1.098 + 1.121 1.158 1.174 1.185 1.212 1.217 1.257 1.279 + 1.323 1.337 1.370 1.375 1.408 1.430 1.464 1.529 + 1.549 1.568 1.602 1.660 1.684 1.743 1.817 1.862 + 2.227 2.303 2.320 2.352 2.407 2.437 2.484 2.557 + 2.572 2.633 2.668 2.744 2.807 2.813 2.836 2.846 + 2.894 2.902 2.958 2.988 2.993 3.018 3.058 3.083 + 3.089 3.112 3.146 3.160 3.216 3.260 3.283 3.314 + 3.345 3.361 3.382 3.392 3.417 3.457 3.470 3.488 + 3.501 3.509 3.546 3.600 3.659 3.682 3.725 3.748 + 3.777 3.794 3.805 3.820 3.850 3.861 3.896 3.931 + 3.947 3.968 4.010 4.032 4.049 4.085 4.108 4.122 + 4.137 4.169 4.191 4.251 4.276 4.298 4.329 4.373 + 4.421 4.474 4.505 4.645 4.698 4.778 4.802 4.812 + 4.828 4.843 4.905 4.918 5.003 5.044 5.086 5.157 + 5.214 5.274 5.305 5.335 5.344 5.358 5.391 5.481 + 5.488 5.545 5.664 5.740 5.773 5.792 5.837 5.893 + 5.985 6.085 6.137 6.736 12.139 12.904 13.473 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335433 0.000000 + 2 C -0.091908 0.000000 + 3 N -0.416976 0.000000 + 4 H 0.104518 0.000000 + 5 H 0.120966 0.000000 + 6 H 0.097009 0.000000 + 7 H 0.101231 0.000000 + 8 H 0.083744 0.000000 + 9 H 0.167543 0.000000 + 10 H 0.169307 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0918 Y 0.0854 Z 1.2642 + Tot 1.2704 + Quadrupole Moments (Debye-Ang) + XX -20.0326 XY -0.0981 YY -19.8688 + XZ -2.0920 YZ -0.9944 ZZ -22.1841 + Octopole Moments (Debye-Ang^2) + XXX -10.2105 XXY 2.3459 XYY -2.6753 + YYY 0.6861 XXZ 4.6505 XYZ 1.0056 + YYZ 2.0393 XZZ -0.0521 YZZ 1.4315 + ZZZ 4.9659 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.1781 XXXY -0.0695 XXYY -38.9743 + XYYY 1.1735 YYYY -60.8921 XXXZ -3.4044 + XXYZ -2.2078 XYYZ -0.0375 YYYZ -5.3001 + XXZZ -38.8661 XYZZ -1.9095 YYZZ -16.8871 + XZZZ -0.6237 YZZZ -3.0683 ZZZZ -40.7093 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006558 -0.0026556 -0.0000174 0.0000293 0.0000883 -0.0000335 + 2 0.0003619 -0.0000866 0.0006871 -0.0000953 -0.0000740 0.0000070 + 3 0.0000050 0.0009006 0.0004545 -0.0000972 -0.0000262 0.0000215 + 7 8 9 10 + 1 0.0018705 0.0003156 0.0002870 0.0007717 + 2 -0.0005880 0.0002703 0.0003092 -0.0007916 + 3 -0.0010549 0.0003489 -0.0011815 0.0006293 + Max gradient component = 2.656E-03 + RMS gradient = 7.657E-04 + Gradient time: CPU 6.12 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2743435141 -0.2424857917 -0.1454774133 + 2 C -0.0260802512 0.5086533982 0.0800996594 + 3 N -1.1557146310 -0.3711795183 -0.2116192654 + 4 H 2.1349593563 0.4151409358 -0.0366063743 + 5 H 1.2890695780 -0.6721707079 -1.1464666278 + 6 H 1.3811475669 -1.0564419916 0.5735480739 + 7 H -0.0562884587 1.3559468231 -0.6070705702 + 8 H -0.0361858210 0.9148861831 1.0986972329 + 9 H -0.9905996933 -1.2829423664 0.1962359641 + 10 H -2.0106543070 -0.0210094316 0.1990170612 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151967948 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016187 0.045081 0.073892 0.080574 0.082934 0.083801 + 0.106823 0.133890 0.159641 0.159999 0.160000 0.162175 + 0.167190 0.233162 0.329230 0.342872 0.346755 0.347495 + 0.348550 0.349944 0.376130 0.451845 0.458217 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006772 + Step Taken. Stepsize is 0.051508 + + Maximum Tolerance Cnvgd? + Gradient 0.001290 0.000300 NO + Displacement 0.026832 0.001200 NO + Energy change -0.000088 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.044350 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2772048569 -0.2423027099 -0.1466522135 + 2 C -0.0257246678 0.5070753794 0.0802604028 + 3 N -1.1559349029 -0.3732448309 -0.2175223408 + 4 H 2.1361409051 0.4168437398 -0.0335696569 + 5 H 1.2921350841 -0.6676494509 -1.1493607772 + 6 H 1.3845943500 -1.0590996683 0.5691209605 + 7 H -0.0590589921 1.3530460978 -0.6077758602 + 8 H -0.0388561006 0.9088850063 1.0996239822 + 9 H -0.9971071966 -1.2777161573 0.2118317725 + 10 H -2.0093964831 -0.0174398732 0.1944014711 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2785482905 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520093 + N ( 3) 2.437691 1.463220 + H ( 4) 1.088592 2.166740 3.390552 + H ( 5) 1.089297 2.151442 2.635914 1.770159 + H ( 6) 1.091339 2.163536 2.746542 1.762517 1.764925 + H ( 7) 2.131519 1.090950 2.082190 2.454606 2.490432 3.047568 + H ( 8) 2.147197 1.095776 2.150952 2.501369 3.052037 2.486083 + H ( 9) 2.524497 2.036265 1.013726 3.570574 2.732335 2.418254 + H ( 10) 3.311892 2.055018 1.012262 4.174452 3.623338 3.569964 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.764342 + H ( 9) 2.910773 2.547086 + H ( 10) 2.515062 2.358079 1.616580 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0934603086 3.50E-02 + 2 -134.9349413635 1.34E-02 + 3 -135.0994167212 4.01E-03 + 4 -135.1208512756 2.93E-03 + 5 -135.1517122341 2.79E-04 + 6 -135.1519902708 6.46E-05 + 7 -135.1520072720 1.27E-05 + 8 -135.1520079641 2.23E-06 + 9 -135.1520079841 7.74E-07 + 10 -135.1520079866 2.29E-07 + 11 -135.1520079869 3.15E-08 + 12 -135.1520079867 5.13E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.46 s wall 26.45 s + SCF energy in the final basis set = -135.1520079867 + Total energy in the final basis set = -135.1520079867 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.688 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.409 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.581 + 0.593 0.614 0.646 0.678 0.718 0.817 0.832 0.860 + 0.892 0.947 0.977 1.003 1.011 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.220 1.256 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.681 1.740 1.814 1.861 + 2.227 2.304 2.318 2.352 2.404 2.436 2.483 2.558 + 2.572 2.633 2.667 2.744 2.806 2.813 2.836 2.845 + 2.895 2.900 2.958 2.983 2.991 3.017 3.058 3.083 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.395 3.417 3.456 3.470 3.486 + 3.502 3.507 3.543 3.598 3.659 3.683 3.725 3.745 + 3.777 3.793 3.805 3.820 3.846 3.860 3.895 3.930 + 3.947 3.968 4.011 4.029 4.048 4.084 4.102 4.117 + 4.138 4.165 4.190 4.250 4.276 4.302 4.327 4.368 + 4.421 4.479 4.505 4.647 4.701 4.778 4.803 4.810 + 4.828 4.841 4.907 4.918 5.003 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.344 5.357 5.388 5.481 + 5.487 5.548 5.651 5.737 5.775 5.791 5.835 5.887 + 5.982 6.078 6.133 6.740 12.134 12.872 13.464 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.688 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.409 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.581 + 0.593 0.614 0.646 0.678 0.718 0.817 0.832 0.860 + 0.892 0.947 0.977 1.003 1.011 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.220 1.256 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.681 1.740 1.814 1.861 + 2.227 2.304 2.318 2.352 2.404 2.436 2.483 2.558 + 2.572 2.633 2.667 2.744 2.806 2.813 2.836 2.845 + 2.895 2.900 2.958 2.983 2.991 3.017 3.058 3.083 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.395 3.417 3.456 3.470 3.486 + 3.502 3.507 3.543 3.598 3.659 3.683 3.725 3.745 + 3.777 3.793 3.805 3.820 3.846 3.860 3.895 3.930 + 3.947 3.968 4.011 4.029 4.048 4.084 4.102 4.117 + 4.138 4.165 4.190 4.250 4.276 4.302 4.327 4.368 + 4.421 4.479 4.505 4.647 4.701 4.778 4.803 4.810 + 4.828 4.841 4.907 4.918 5.003 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.344 5.357 5.388 5.481 + 5.487 5.548 5.651 5.737 5.775 5.791 5.835 5.887 + 5.982 6.078 6.133 6.740 12.134 12.872 13.464 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334668 0.000000 + 2 C -0.094622 0.000000 + 3 N -0.414196 0.000000 + 4 H 0.104434 0.000000 + 5 H 0.121135 0.000000 + 6 H 0.096991 0.000000 + 7 H 0.102192 0.000000 + 8 H 0.084724 0.000000 + 9 H 0.166020 0.000000 + 10 H 0.167991 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0921 Y 0.1074 Z 1.2900 + Tot 1.2978 + Quadrupole Moments (Debye-Ang) + XX -20.0486 XY -0.1208 YY -19.9100 + XZ -2.1136 YZ -1.0400 ZZ -22.1689 + Octopole Moments (Debye-Ang^2) + XXX -10.1994 XXY 2.3839 XYY -2.6519 + YYY 0.8087 XXZ 4.7046 XYZ 1.0590 + YYZ 2.1207 XZZ -0.0652 YZZ 1.4605 + ZZZ 5.0884 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.8370 XXXY -0.1317 XXYY -39.0404 + XYYY 1.0767 YYYY -60.8906 XXXZ -3.4152 + XXYZ -2.2604 XYYZ -0.0998 YYYZ -5.3840 + XXZZ -38.9603 XYZZ -1.9207 YYZZ -16.8730 + XZZZ -0.7202 YZZZ -3.0969 ZZZZ -40.8013 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001877 -0.0026395 0.0001691 0.0000183 -0.0000640 0.0000313 + 2 -0.0000211 0.0010063 0.0012306 -0.0000512 -0.0000596 -0.0000431 + 3 -0.0001462 0.0020435 -0.0018990 -0.0000155 -0.0000002 0.0000271 + 7 8 9 10 + 1 0.0015244 0.0002840 0.0000156 0.0004731 + 2 -0.0010232 -0.0001339 0.0000718 -0.0009766 + 3 -0.0013624 0.0001023 -0.0002285 0.0014789 + Max gradient component = 2.639E-03 + RMS gradient = 9.333E-04 + Gradient time: CPU 6.07 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2772048569 -0.2423027099 -0.1466522135 + 2 C -0.0257246678 0.5070753794 0.0802604028 + 3 N -1.1559349029 -0.3732448309 -0.2175223408 + 4 H 2.1361409051 0.4168437398 -0.0335696569 + 5 H 1.2921350841 -0.6676494509 -1.1493607772 + 6 H 1.3845943500 -1.0590996683 0.5691209605 + 7 H -0.0590589921 1.3530460978 -0.6077758602 + 8 H -0.0388561006 0.9088850063 1.0996239822 + 9 H -0.9971071966 -1.2777161573 0.2118317725 + 10 H -2.0093964831 -0.0174398732 0.1944014711 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152007987 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017005 0.045079 0.069826 0.076626 0.082927 0.083801 + 0.094932 0.133780 0.159833 0.159999 0.160076 0.162433 + 0.167127 0.230140 0.328679 0.340760 0.346442 0.347286 + 0.348495 0.349780 0.377421 0.451839 0.457738 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000850 + Step Taken. Stepsize is 0.011636 + + Maximum Tolerance Cnvgd? + Gradient 0.000445 0.000300 NO + Displacement 0.006249 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010349 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2780364406 -0.2424701398 -0.1468746464 + 2 C -0.0246915884 0.5067105278 0.0793350723 + 3 N -1.1564067289 -0.3734942230 -0.2189190943 + 4 H 2.1367747290 0.4166418418 -0.0322661117 + 5 H 1.2940666095 -0.6669871987 -1.1498933451 + 6 H 1.3842429274 -1.0597742054 0.5684143454 + 7 H -0.0611135963 1.3532052378 -0.6077972894 + 8 H -0.0401856774 0.9082366496 1.0986166750 + 9 H -0.9983364037 -1.2769220172 0.2136912830 + 10 H -2.0083898586 -0.0167489402 0.1960508516 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2604042904 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519718 + N ( 3) 2.439031 1.464409 + H ( 4) 1.088575 2.166219 3.391784 + H ( 5) 1.089274 2.151207 2.637740 1.770169 + H ( 6) 1.091286 2.162908 2.746957 1.762647 1.764935 + H ( 7) 2.133531 1.090885 2.081438 2.457458 2.492300 3.048770 + H ( 8) 2.147809 1.095627 2.150508 2.501943 3.052435 2.486600 + H ( 9) 2.526256 2.036512 1.014061 3.571775 2.736146 2.418608 + H ( 10) 3.311970 2.054919 1.012592 4.174008 3.624996 3.568825 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763600 + H ( 9) 2.910464 2.544811 + H ( 10) 2.512933 2.354581 1.615102 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922240920 3.49E-02 + 2 -134.9348317079 1.34E-02 + 3 -135.0994102021 4.01E-03 + 4 -135.1208448454 2.93E-03 + 5 -135.1517148538 2.80E-04 + 6 -135.1519953496 6.48E-05 + 7 -135.1520124192 1.27E-05 + 8 -135.1520131143 2.24E-06 + 9 -135.1520131345 7.80E-07 + 10 -135.1520131370 2.29E-07 + 11 -135.1520131373 3.15E-08 + 12 -135.1520131371 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 26.24 s + SCF energy in the final basis set = -135.1520131371 + Total energy in the final basis set = -135.1520131371 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.350 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.003 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.744 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.396 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.597 3.658 3.683 3.725 3.744 + 3.777 3.792 3.805 3.820 3.845 3.860 3.894 3.931 + 3.947 3.968 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.480 4.505 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.908 4.918 5.003 5.043 5.083 5.154 + 5.211 5.271 5.304 5.334 5.343 5.356 5.388 5.480 + 5.488 5.549 5.648 5.736 5.776 5.791 5.834 5.886 + 5.981 6.076 6.132 6.740 12.129 12.858 13.465 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.101 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.310 0.350 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.003 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.569 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.744 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.090 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.396 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.597 3.658 3.683 3.725 3.744 + 3.777 3.792 3.805 3.820 3.845 3.860 3.894 3.931 + 3.947 3.968 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.480 4.505 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.908 4.918 5.003 5.043 5.083 5.154 + 5.211 5.271 5.304 5.334 5.343 5.356 5.388 5.480 + 5.488 5.549 5.648 5.736 5.776 5.791 5.834 5.886 + 5.981 6.076 6.132 6.740 12.129 12.858 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334354 0.000000 + 2 C -0.095190 0.000000 + 3 N -0.413848 0.000000 + 4 H 0.104466 0.000000 + 5 H 0.121169 0.000000 + 6 H 0.097016 0.000000 + 7 H 0.102474 0.000000 + 8 H 0.084945 0.000000 + 9 H 0.165640 0.000000 + 10 H 0.167681 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0978 Y 0.1117 Z 1.2974 + Tot 1.3059 + Quadrupole Moments (Debye-Ang) + XX -20.0596 XY -0.1296 YY -19.9136 + XZ -2.1269 YZ -1.0450 ZZ -22.1670 + Octopole Moments (Debye-Ang^2) + XXX -10.1633 XXY 2.3935 XYY -2.6522 + YYY 0.8393 XXZ 4.7384 XYZ 1.0689 + YYZ 2.1403 XZZ -0.0689 YZZ 1.4648 + ZZZ 5.1287 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0719 XXXY -0.1418 XXYY -39.0644 + XYYY 1.0521 YYYY -60.8849 XXXZ -3.4631 + XXYZ -2.2646 XYYZ -0.1090 YYYZ -5.3891 + XXZZ -38.9804 XYZZ -1.9270 YYZZ -16.8707 + XZZZ -0.7489 YZZZ -3.0956 ZZZZ -40.8112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002120 -0.0016698 -0.0000666 -0.0000058 -0.0000698 0.0000057 + 2 -0.0001120 0.0010814 0.0012583 -0.0000381 -0.0000466 -0.0000286 + 3 -0.0000653 0.0020491 -0.0024395 -0.0000150 0.0000077 0.0000145 + 7 8 9 10 + 1 0.0011949 0.0000900 -0.0000652 0.0003745 + 2 -0.0009860 -0.0001145 -0.0000028 -0.0010112 + 3 -0.0012664 0.0000172 -0.0000121 0.0017098 + Max gradient component = 2.440E-03 + RMS gradient = 8.922E-04 + Gradient time: CPU 6.14 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2780364406 -0.2424701398 -0.1468746464 + 2 C -0.0246915884 0.5067105278 0.0793350723 + 3 N -1.1564067289 -0.3734942230 -0.2189190943 + 4 H 2.1367747290 0.4166418418 -0.0322661117 + 5 H 1.2940666095 -0.6669871987 -1.1498933451 + 6 H 1.3842429274 -1.0597742054 0.5684143454 + 7 H -0.0611135963 1.3532052378 -0.6077972894 + 8 H -0.0401856774 0.9082366496 1.0986166750 + 9 H -0.9983364037 -1.2769220172 0.2136912830 + 10 H -2.0083898586 -0.0167489402 0.1960508516 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152013137 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017888 0.040799 0.060672 0.075559 0.082929 0.083803 + 0.093390 0.134036 0.159834 0.160004 0.160166 0.161794 + 0.167111 0.230528 0.332952 0.340803 0.346103 0.347223 + 0.348466 0.349601 0.364431 0.453388 0.459026 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000103 + Step Taken. Stepsize is 0.004351 + + Maximum Tolerance Cnvgd? + Gradient 0.000161 0.000300 YES + Displacement 0.002317 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004274 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2605738445 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519282 + N ( 3) 2.439087 1.464766 + H ( 4) 1.088584 2.165990 3.392033 + H ( 5) 1.089284 2.151054 2.638439 1.770007 + H ( 6) 1.091265 2.162333 2.746250 1.762663 1.764895 + H ( 7) 2.134131 1.090893 2.081490 2.458632 2.493064 3.049034 + H ( 8) 2.147913 1.095671 2.150347 2.502063 3.052642 2.486771 + H ( 9) 2.525710 2.036434 1.014063 3.571209 2.736373 2.417174 + H ( 10) 3.311644 2.055071 1.012611 4.173830 3.625620 3.567526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763048 + H ( 9) 2.910337 2.544578 + H ( 10) 2.512790 2.353562 1.614989 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922621577 3.49E-02 + 2 -134.9348368733 1.34E-02 + 3 -135.0994133389 4.01E-03 + 4 -135.1208461288 2.93E-03 + 5 -135.1517152303 2.81E-04 + 6 -135.1519959410 6.48E-05 + 7 -135.1520130308 1.27E-05 + 8 -135.1520137263 2.25E-06 + 9 -135.1520137465 7.81E-07 + 10 -135.1520137491 2.28E-07 + 11 -135.1520137493 3.15E-08 + 12 -135.1520137492 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.50 s + SCF energy in the final basis set = -135.1520137492 + Total energy in the final basis set = -135.1520137492 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334262 0.000000 + 2 C -0.095208 0.000000 + 3 N -0.413868 0.000000 + 4 H 0.104481 0.000000 + 5 H 0.121183 0.000000 + 6 H 0.096984 0.000000 + 7 H 0.102508 0.000000 + 8 H 0.084948 0.000000 + 9 H 0.165580 0.000000 + 10 H 0.167655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1004 Y 0.1123 Z 1.2987 + Tot 1.3074 + Quadrupole Moments (Debye-Ang) + XX -20.0628 XY -0.1327 YY -19.9131 + XZ -2.1310 YZ -1.0445 ZZ -22.1670 + Octopole Moments (Debye-Ang^2) + XXX -10.1454 XXY 2.3960 XYY -2.6516 + YYY 0.8450 XXZ 4.7475 XYZ 1.0702 + YYZ 2.1442 XZZ -0.0692 YZZ 1.4648 + ZZZ 5.1360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0823 XXXY -0.1470 XXYY -39.0696 + XYYY 1.0431 YYYY -60.8892 XXXZ -3.4792 + XXYZ -2.2616 XYYZ -0.1083 YYYZ -5.3853 + XXZZ -38.9749 XYZZ -1.9291 YYZZ -16.8716 + XZZZ -0.7521 YZZZ -3.0922 ZZZZ -40.8073 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000549 -0.0012140 -0.0002210 0.0000027 -0.0000470 -0.0000142 + 2 -0.0000730 0.0009543 0.0011970 -0.0000443 -0.0000420 -0.0000151 + 3 -0.0000108 0.0019503 -0.0024736 -0.0000265 0.0000057 0.0000067 + 7 8 9 10 + 1 0.0010988 0.0000121 -0.0000445 0.0003722 + 2 -0.0009313 -0.0000562 0.0000221 -0.0010114 + 3 -0.0011945 0.0000156 0.0000000 0.0017270 + Max gradient component = 2.474E-03 + RMS gradient = 8.457E-04 + Gradient time: CPU 6.12 s wall 6.82 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152013749 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017804 0.027608 0.070890 0.076238 0.082941 0.083799 + 0.099307 0.133813 0.157695 0.159876 0.160008 0.162234 + 0.166629 0.231625 0.328595 0.341739 0.345925 0.347033 + 0.348557 0.349295 0.359049 0.451940 0.457976 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002419 + + Maximum Tolerance Cnvgd? + Gradient 0.000058 0.000300 YES + Displacement 0.001769 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519282 + N ( 3) 2.439087 1.464766 + H ( 4) 1.088584 2.165990 3.392033 + H ( 5) 1.089284 2.151054 2.638439 1.770007 + H ( 6) 1.091265 2.162333 2.746250 1.762663 1.764895 + H ( 7) 2.134131 1.090893 2.081490 2.458632 2.493064 3.049034 + H ( 8) 2.147913 1.095671 2.150347 2.502063 3.052642 2.486771 + H ( 9) 2.525710 2.036434 1.014063 3.571209 2.736373 2.417174 + H ( 10) 3.311644 2.055071 1.012611 4.173830 3.625620 3.567526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763048 + H ( 9) 2.910337 2.544578 + H ( 10) 2.512790 2.353562 1.614989 + + Final energy is -135.152013749155 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090893 +H 1 1.095671 2 107.473757 +N 1 1.464766 2 108.178367 3 -122.867495 0 +H 4 1.012611 1 110.778885 2 80.000009 0 +H 4 1.014063 1 109.122957 2 -164.074235 0 +C 1 1.519282 2 108.581422 3 118.220319 0 +H 7 1.088584 1 111.239396 2 -56.206167 0 +H 7 1.089284 1 110.004365 2 64.327967 0 +H 7 1.091265 1 110.783601 2 -176.248531 0 +$end + +PES scan, value: -80.0000 energy: -135.1520137492 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519282 + N ( 3) 2.439087 1.464766 + H ( 4) 1.088584 2.165990 3.392033 + H ( 5) 1.089284 2.151054 2.638439 1.770007 + H ( 6) 1.091265 2.162333 2.746250 1.762663 1.764895 + H ( 7) 2.134131 1.090893 2.081490 2.458632 2.493064 3.049034 + H ( 8) 2.147913 1.095671 2.150347 2.502063 3.052642 2.486771 + H ( 9) 2.525710 2.036434 1.014063 3.571209 2.736373 2.417174 + H ( 10) 3.311644 2.055071 1.012611 4.173830 3.625620 3.567526 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763048 + H ( 9) 2.910337 2.544578 + H ( 10) 2.512790 2.353562 1.614989 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922621543 3.49E-02 + 2 -134.9348368699 1.34E-02 + 3 -135.0994133355 4.01E-03 + 4 -135.1208461254 2.93E-03 + 5 -135.1517152269 2.81E-04 + 6 -135.1519959375 6.48E-05 + 7 -135.1520130274 1.27E-05 + 8 -135.1520137229 2.25E-06 + 9 -135.1520137431 7.81E-07 + 10 -135.1520137456 2.28E-07 + 11 -135.1520137459 3.15E-08 + 12 -135.1520137457 5.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 24.46 s + SCF energy in the final basis set = -135.1520137457 + Total energy in the final basis set = -135.1520137457 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.984 -0.825 -0.689 -0.555 -0.534 + -0.494 -0.432 -0.417 -0.410 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.175 0.222 + 0.245 0.294 0.309 0.351 0.368 0.384 0.442 0.456 + 0.469 0.495 0.496 0.507 0.526 0.535 0.555 0.582 + 0.593 0.614 0.646 0.678 0.718 0.816 0.832 0.860 + 0.892 0.947 0.977 1.004 1.012 1.076 1.085 1.098 + 1.121 1.159 1.173 1.185 1.211 1.221 1.255 1.279 + 1.323 1.337 1.368 1.376 1.407 1.429 1.464 1.529 + 1.548 1.570 1.601 1.662 1.680 1.740 1.814 1.861 + 2.227 2.303 2.318 2.352 2.404 2.435 2.484 2.557 + 2.573 2.633 2.667 2.743 2.805 2.813 2.836 2.844 + 2.895 2.900 2.958 2.982 2.991 3.018 3.058 3.082 + 3.091 3.113 3.145 3.160 3.216 3.258 3.284 3.312 + 3.345 3.361 3.381 3.397 3.417 3.456 3.470 3.486 + 3.502 3.506 3.543 3.596 3.658 3.683 3.725 3.743 + 3.777 3.792 3.805 3.821 3.845 3.860 3.893 3.931 + 3.947 3.969 4.012 4.029 4.048 4.084 4.101 4.116 + 4.138 4.164 4.190 4.251 4.277 4.303 4.327 4.367 + 4.421 4.481 4.504 4.648 4.701 4.778 4.803 4.810 + 4.828 4.842 4.907 4.919 5.002 5.043 5.083 5.154 + 5.211 5.272 5.304 5.334 5.342 5.355 5.388 5.479 + 5.488 5.549 5.648 5.736 5.777 5.792 5.834 5.886 + 5.981 6.076 6.131 6.740 12.128 12.855 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334262 0.000000 + 2 C -0.095208 0.000000 + 3 N -0.413868 0.000000 + 4 H 0.104481 0.000000 + 5 H 0.121183 0.000000 + 6 H 0.096984 0.000000 + 7 H 0.102508 0.000000 + 8 H 0.084948 0.000000 + 9 H 0.165580 0.000000 + 10 H 0.167655 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1004 Y 0.1123 Z 1.2987 + Tot 1.3074 + Quadrupole Moments (Debye-Ang) + XX -20.0628 XY -0.1327 YY -19.9131 + XZ -2.1310 YZ -1.0445 ZZ -22.1670 + Octopole Moments (Debye-Ang^2) + XXX -10.1454 XXY 2.3960 XYY -2.6516 + YYY 0.8450 XXZ 4.7475 XYZ 1.0702 + YYZ 2.1442 XZZ -0.0692 YZZ 1.4648 + ZZZ 5.1360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0823 XXXY -0.1470 XXYY -39.0696 + XYYY 1.0431 YYYY -60.8892 XXXZ -3.4792 + XXYZ -2.2616 XYYZ -0.1083 YYYZ -5.3853 + XXZZ -38.9749 XYZZ -1.9291 YYZZ -16.8716 + XZZZ -0.7521 YZZZ -3.0922 ZZZZ -40.8073 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000549 -0.0012140 -0.0002210 0.0000027 -0.0000470 -0.0000142 + 2 -0.0000730 0.0009543 0.0011970 -0.0000443 -0.0000420 -0.0000151 + 3 -0.0000108 0.0019503 -0.0024736 -0.0000265 0.0000057 0.0000067 + 7 8 9 10 + 1 0.0010988 0.0000121 -0.0000445 0.0003722 + 2 -0.0009313 -0.0000562 0.0000221 -0.0010114 + 3 -0.0011945 0.0000156 0.0000000 0.0017270 + Max gradient component = 2.474E-03 + RMS gradient = 8.457E-04 + Gradient time: CPU 6.08 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2779675352 -0.2425096501 -0.1469082908 + 2 C -0.0243033799 0.5067145917 0.0788629769 + 3 N -1.1565288626 -0.3735548333 -0.2190150895 + 4 H 2.1369695836 0.4161568020 -0.0316330699 + 5 H 1.2947127540 -0.6667513292 -1.1500422926 + 6 H 1.3833345008 -1.0600663845 0.5681845527 + 7 H -0.0617121611 1.3535209912 -0.6078439425 + 8 H -0.0405646175 0.9086429633 1.0980213111 + 9 H -0.9978507479 -1.2768493952 0.2136548546 + 10 H -2.0080277514 -0.0169062231 0.1970767305 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152013746 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -80.000 -70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057474 0.073816 0.080318 0.082942 + 0.083794 0.099142 0.132963 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218969 0.304358 0.341654 0.346669 + 0.347097 0.348955 0.349768 0.363740 0.452990 0.455381 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01504667 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01497227 + Step Taken. Stepsize is 0.171956 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213571 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2983581649 -0.2475633520 -0.1506726588 + 2 C -0.0096272061 0.4919709217 0.0735127703 + 3 N -1.1590414533 -0.3754422624 -0.1948574735 + 4 H 2.1521898040 0.4183941555 -0.0388817989 + 5 H 1.3175921961 -0.6756276804 -1.1521453293 + 6 H 1.4110236555 -1.0614447175 0.5675059879 + 7 H -0.1214780496 1.3619154416 -0.5751448377 + 8 H -0.0352633607 0.9031735548 1.0887949359 + 9 H -1.0249955306 -1.2861585860 0.2304871559 + 10 H -2.0247613670 0.0191800577 0.1517589888 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0565283362 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519209 + N ( 3) 2.461121 1.464780 + H ( 4) 1.088589 2.165987 3.408630 + H ( 5) 1.089292 2.151055 2.672120 1.769970 + H ( 6) 1.091273 2.162262 2.767134 1.762656 1.764875 + H ( 7) 2.187815 1.090904 2.059021 2.519400 2.560358 3.086566 + H ( 8) 2.153839 1.095693 2.132018 2.508310 3.056901 2.494637 + H ( 9) 2.573312 2.053621 1.014047 3.615600 2.787855 2.469467 + H ( 10) 3.347498 2.071333 1.012591 4.200314 3.654347 3.625633 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.728170 + H ( 9) 2.911646 2.551360 + H ( 10) 2.440044 2.370144 1.646098 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0846797960 3.49E-02 + 2 -134.9347911838 1.34E-02 + 3 -135.0990994717 4.00E-03 + 4 -135.1203456577 2.93E-03 + 5 -135.1511330927 2.76E-04 + 6 -135.1514045014 6.41E-05 + 7 -135.1514212969 1.26E-05 + 8 -135.1514219739 2.31E-06 + 9 -135.1514219946 8.33E-07 + 10 -135.1514219976 2.17E-07 + 11 -135.1514219979 3.07E-08 + 12 -135.1514219977 5.07E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.48 s + SCF energy in the final basis set = -135.1514219977 + Total energy in the final basis set = -135.1514219977 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.980 -0.824 -0.690 -0.558 -0.530 + -0.492 -0.432 -0.420 -0.413 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.174 0.223 + 0.247 0.294 0.308 0.349 0.371 0.382 0.443 0.458 + 0.473 0.495 0.502 0.507 0.525 0.533 0.554 0.583 + 0.591 0.618 0.647 0.686 0.718 0.803 0.833 0.854 + 0.895 0.948 0.977 1.006 1.019 1.067 1.086 1.096 + 1.116 1.148 1.173 1.187 1.212 1.219 1.257 1.281 + 1.327 1.344 1.370 1.380 1.409 1.433 1.455 1.530 + 1.555 1.569 1.609 1.655 1.687 1.740 1.826 1.860 + 2.224 2.290 2.323 2.341 2.406 2.430 2.494 2.542 + 2.566 2.639 2.675 2.739 2.804 2.811 2.833 2.844 + 2.889 2.908 2.960 2.984 2.992 3.026 3.061 3.071 + 3.087 3.114 3.146 3.158 3.216 3.266 3.273 3.314 + 3.341 3.366 3.375 3.401 3.417 3.444 3.474 3.488 + 3.499 3.510 3.554 3.597 3.640 3.677 3.731 3.748 + 3.769 3.786 3.805 3.821 3.845 3.868 3.882 3.931 + 3.951 3.980 4.019 4.032 4.052 4.083 4.104 4.124 + 4.136 4.159 4.190 4.253 4.279 4.296 4.323 4.376 + 4.419 4.435 4.499 4.649 4.685 4.772 4.794 4.813 + 4.830 4.859 4.907 4.948 5.010 5.042 5.074 5.150 + 5.214 5.272 5.295 5.315 5.319 5.342 5.387 5.463 + 5.479 5.517 5.678 5.738 5.779 5.794 5.849 5.899 + 5.978 6.092 6.132 6.710 12.138 12.848 13.452 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.980 -0.824 -0.690 -0.558 -0.530 + -0.492 -0.432 -0.420 -0.413 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.147 0.159 0.174 0.223 + 0.247 0.294 0.308 0.349 0.371 0.382 0.443 0.458 + 0.473 0.495 0.502 0.507 0.525 0.533 0.554 0.583 + 0.591 0.618 0.647 0.686 0.718 0.803 0.833 0.854 + 0.895 0.948 0.977 1.006 1.019 1.067 1.086 1.096 + 1.116 1.148 1.173 1.187 1.212 1.219 1.257 1.281 + 1.327 1.344 1.370 1.380 1.409 1.433 1.455 1.530 + 1.555 1.569 1.609 1.655 1.687 1.740 1.826 1.860 + 2.224 2.290 2.323 2.341 2.406 2.430 2.494 2.542 + 2.566 2.639 2.675 2.739 2.804 2.811 2.833 2.844 + 2.889 2.908 2.960 2.984 2.992 3.026 3.061 3.071 + 3.087 3.114 3.146 3.158 3.216 3.266 3.273 3.314 + 3.341 3.366 3.375 3.401 3.417 3.444 3.474 3.488 + 3.499 3.510 3.554 3.597 3.640 3.677 3.731 3.748 + 3.769 3.786 3.805 3.821 3.845 3.868 3.882 3.931 + 3.951 3.980 4.019 4.032 4.052 4.083 4.104 4.124 + 4.136 4.159 4.190 4.253 4.279 4.296 4.323 4.376 + 4.419 4.435 4.499 4.649 4.685 4.772 4.794 4.813 + 4.830 4.859 4.907 4.948 5.010 5.042 5.074 5.150 + 5.214 5.272 5.295 5.315 5.319 5.342 5.387 5.463 + 5.479 5.517 5.678 5.738 5.779 5.794 5.849 5.899 + 5.978 6.092 6.132 6.710 12.138 12.848 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332649 0.000000 + 2 C -0.094151 0.000000 + 3 N -0.430485 0.000000 + 4 H 0.105142 0.000000 + 5 H 0.119797 0.000000 + 6 H 0.099962 0.000000 + 7 H 0.105400 0.000000 + 8 H 0.082846 0.000000 + 9 H 0.169510 0.000000 + 10 H 0.174628 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0560 Y 0.1320 Z 1.2041 + Tot 1.2126 + Quadrupole Moments (Debye-Ang) + XX -19.7721 XY -0.3033 YY -19.7995 + XZ -1.9036 YZ -1.0639 ZZ -22.2899 + Octopole Moments (Debye-Ang^2) + XXX -10.9440 XXY 2.6327 XYY -2.9694 + YYY 1.1208 XXZ 4.2961 XYZ 1.0885 + YYZ 2.1411 XZZ -0.2081 YZZ 1.4310 + ZZZ 4.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.4535 XXXY -0.1990 XXYY -39.2747 + XYYY 1.2533 YYYY -60.1981 XXXZ -2.2351 + XXYZ -2.2782 XYYZ 0.0765 YYYZ -5.3415 + XXZZ -39.4639 XYZZ -1.9054 YYZZ -16.8623 + XZZZ -0.1400 YZZZ -2.9760 ZZZZ -40.4787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029744 0.0098795 -0.0038216 0.0003249 -0.0003247 0.0006698 + 2 -0.0021554 -0.0037813 0.0050848 -0.0001281 0.0001216 -0.0005439 + 3 0.0032737 -0.0062952 0.0041274 -0.0001120 0.0000337 -0.0000538 + 7 8 9 10 + 1 -0.0061143 -0.0031233 0.0019679 -0.0024325 + 2 0.0013304 0.0017014 -0.0025724 0.0009428 + 3 0.0037815 -0.0023973 -0.0017147 -0.0006434 + Max gradient component = 9.879E-03 + RMS gradient = 3.300E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2983581649 -0.2475633520 -0.1506726588 + 2 C -0.0096272061 0.4919709217 0.0735127703 + 3 N -1.1590414533 -0.3754422624 -0.1948574735 + 4 H 2.1521898040 0.4183941555 -0.0388817989 + 5 H 1.3175921961 -0.6756276804 -1.1521453293 + 6 H 1.4110236555 -1.0614447175 0.5675059879 + 7 H -0.1214780496 1.3619154416 -0.5751448377 + 8 H -0.0352633607 0.9031735548 1.0887949359 + 9 H -1.0249955306 -1.2861585860 0.2304871559 + 10 H -2.0247613670 0.0191800577 0.1517589888 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151421998 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.148 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961572 0.044999 0.063373 0.073930 0.082141 0.083085 + 0.083794 0.116218 0.136152 0.160000 0.162647 0.226206 + 0.311620 0.342874 0.346754 0.347343 0.348962 0.349793 + 0.364326 0.453705 0.458618 1.044693 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003540 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00081941 + Step Taken. Stepsize is 0.081139 + + Maximum Tolerance Cnvgd? + Gradient 0.006379 0.000300 NO + Displacement 0.043238 0.001200 NO + Energy change 0.000592 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.087172 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2894010216 -0.2439616548 -0.1534519140 + 2 C -0.0127851333 0.4936128361 0.0788560027 + 3 N -1.1508656025 -0.3854543861 -0.1943831465 + 4 H 2.1434248664 0.4211415932 -0.0398766889 + 5 H 1.3074917945 -0.6688127164 -1.1564310722 + 6 H 1.3994465145 -1.0594505567 0.5626283975 + 7 H -0.1004629923 1.3623598230 -0.5760521888 + 8 H -0.0282750145 0.9015984006 1.0973948720 + 9 H -1.0229007218 -1.2862214546 0.2499790800 + 10 H -2.0204778794 0.0135856486 0.1316943985 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2243643227 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514487 + N ( 3) 2.444708 1.463778 + H ( 4) 1.088402 2.160692 3.395117 + H ( 5) 1.089400 2.149488 2.655061 1.770163 + H ( 6) 1.090827 2.154168 2.744345 1.763142 1.765282 + H ( 7) 2.165775 1.091473 2.074577 2.491668 2.538669 3.067815 + H ( 8) 2.147835 1.097321 2.141356 2.498100 3.054537 2.483964 + H ( 9) 2.568229 2.053637 1.012529 3.608978 2.791041 2.452945 + H ( 10) 3.332107 2.064957 1.010834 4.187317 3.633224 3.610124 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737221 + H ( 9) 2.923731 2.548323 + H ( 10) 2.450827 2.385376 1.642757 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000036 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.14E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0941348894 3.50E-02 + 2 -134.9358398878 1.34E-02 + 3 -135.0995736603 4.01E-03 + 4 -135.1208412385 2.93E-03 + 5 -135.1517130503 2.73E-04 + 6 -135.1519782476 6.44E-05 + 7 -135.1519951562 1.26E-05 + 8 -135.1519958407 2.22E-06 + 9 -135.1519958604 7.93E-07 + 10 -135.1519958631 2.19E-07 + 11 -135.1519958633 3.10E-08 + 12 -135.1519958632 5.04E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.15 s + SCF energy in the final basis set = -135.1519958632 + Total energy in the final basis set = -135.1519958632 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.982 -0.825 -0.689 -0.558 -0.531 + -0.494 -0.431 -0.420 -0.411 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.160 0.174 0.223 + 0.246 0.294 0.309 0.350 0.371 0.382 0.443 0.457 + 0.471 0.495 0.503 0.507 0.526 0.535 0.555 0.583 + 0.591 0.618 0.647 0.686 0.721 0.806 0.837 0.854 + 0.893 0.949 0.976 1.005 1.017 1.066 1.089 1.099 + 1.118 1.154 1.174 1.189 1.213 1.217 1.256 1.273 + 1.327 1.342 1.373 1.380 1.409 1.432 1.461 1.531 + 1.552 1.568 1.608 1.658 1.688 1.739 1.825 1.863 + 2.227 2.296 2.326 2.346 2.409 2.435 2.492 2.545 + 2.568 2.639 2.674 2.745 2.806 2.812 2.834 2.846 + 2.889 2.907 2.959 2.988 2.991 3.024 3.061 3.074 + 3.087 3.112 3.145 3.157 3.217 3.266 3.278 3.314 + 3.343 3.369 3.375 3.400 3.418 3.446 3.474 3.490 + 3.501 3.510 3.554 3.604 3.647 3.677 3.733 3.754 + 3.769 3.795 3.808 3.825 3.846 3.871 3.886 3.930 + 3.952 3.975 4.017 4.026 4.051 4.085 4.107 4.128 + 4.139 4.163 4.192 4.256 4.280 4.300 4.329 4.376 + 4.423 4.440 4.502 4.643 4.685 4.774 4.798 4.818 + 4.829 4.855 4.910 4.938 5.010 5.041 5.074 5.148 + 5.219 5.274 5.301 5.325 5.334 5.351 5.396 5.471 + 5.484 5.523 5.681 5.742 5.778 5.798 5.851 5.897 + 5.980 6.095 6.132 6.715 12.159 12.888 13.485 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.982 -0.825 -0.689 -0.558 -0.531 + -0.494 -0.431 -0.420 -0.411 -0.299 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.148 0.160 0.174 0.223 + 0.246 0.294 0.309 0.350 0.371 0.382 0.443 0.457 + 0.471 0.495 0.503 0.507 0.526 0.535 0.555 0.583 + 0.591 0.618 0.647 0.686 0.721 0.806 0.837 0.854 + 0.893 0.949 0.976 1.005 1.017 1.066 1.089 1.099 + 1.118 1.154 1.174 1.189 1.213 1.217 1.256 1.273 + 1.327 1.342 1.373 1.380 1.409 1.432 1.461 1.531 + 1.552 1.568 1.608 1.658 1.688 1.739 1.825 1.863 + 2.227 2.296 2.326 2.346 2.409 2.435 2.492 2.545 + 2.568 2.639 2.674 2.745 2.806 2.812 2.834 2.846 + 2.889 2.907 2.959 2.988 2.991 3.024 3.061 3.074 + 3.087 3.112 3.145 3.157 3.217 3.266 3.278 3.314 + 3.343 3.369 3.375 3.400 3.418 3.446 3.474 3.490 + 3.501 3.510 3.554 3.604 3.647 3.677 3.733 3.754 + 3.769 3.795 3.808 3.825 3.846 3.871 3.886 3.930 + 3.952 3.975 4.017 4.026 4.051 4.085 4.107 4.128 + 4.139 4.163 4.192 4.256 4.280 4.300 4.329 4.376 + 4.423 4.440 4.502 4.643 4.685 4.774 4.798 4.818 + 4.829 4.855 4.910 4.938 5.010 5.041 5.074 5.148 + 5.219 5.274 5.301 5.325 5.334 5.351 5.396 5.471 + 5.484 5.523 5.681 5.742 5.778 5.798 5.851 5.897 + 5.980 6.095 6.132 6.715 12.159 12.888 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332184 0.000000 + 2 C -0.093093 0.000000 + 3 N -0.427846 0.000000 + 4 H 0.103806 0.000000 + 5 H 0.119843 0.000000 + 6 H 0.098905 0.000000 + 7 H 0.104144 0.000000 + 8 H 0.082846 0.000000 + 9 H 0.169843 0.000000 + 10 H 0.173735 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0216 Y 0.1545 Z 1.1984 + Tot 1.2085 + Quadrupole Moments (Debye-Ang) + XX -19.7855 XY -0.2560 YY -19.8304 + XZ -1.8609 YZ -1.1270 ZZ -22.2533 + Octopole Moments (Debye-Ang^2) + XXX -11.1358 XXY 2.6383 XYY -2.9094 + YYY 1.2109 XXZ 4.1083 XYZ 1.1439 + YYZ 2.1805 XZZ -0.2134 YZZ 1.4728 + ZZZ 4.7141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.8024 XXXY -0.5098 XXYY -39.0592 + XYYY 0.9791 YYYY -60.4468 XXXZ -1.8393 + XXYZ -2.3300 XYYZ -0.0039 YYYZ -5.5077 + XXZZ -39.1460 XYZZ -1.9799 YYZZ -16.9082 + XZZZ -0.0416 YZZZ -3.0488 ZZZZ -40.5792 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000981 0.0072062 -0.0031505 -0.0001548 -0.0000752 -0.0001299 + 2 -0.0008037 -0.0028340 0.0010702 0.0000576 0.0000024 0.0000207 + 3 0.0022675 -0.0048173 0.0044845 -0.0001909 -0.0001057 -0.0000299 + 7 8 9 10 + 1 -0.0025987 -0.0017006 0.0012288 -0.0005272 + 2 0.0016575 0.0016576 -0.0015135 0.0006853 + 3 0.0025749 -0.0011126 -0.0021070 -0.0009635 + Max gradient component = 7.206E-03 + RMS gradient = 2.260E-03 + Gradient time: CPU 6.12 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2894010216 -0.2439616548 -0.1534519140 + 2 C -0.0127851333 0.4936128361 0.0788560027 + 3 N -1.1508656025 -0.3854543861 -0.1943831465 + 4 H 2.1434248664 0.4211415932 -0.0398766889 + 5 H 1.3074917945 -0.6688127164 -1.1564310722 + 6 H 1.3994465145 -1.0594505567 0.5626283975 + 7 H -0.1004629923 1.3623598230 -0.5760521888 + 8 H -0.0282750145 0.9015984006 1.0973948720 + 9 H -1.0229007218 -1.2862214546 0.2499790800 + 10 H -2.0204778794 0.0135856486 0.1316943985 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151995863 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951471 0.034088 0.045063 0.073469 0.079183 0.082972 + 0.083794 0.103319 0.133441 0.159918 0.160000 0.166523 + 0.234253 0.333607 0.343823 0.346875 0.348548 0.349337 + 0.351767 0.370889 0.453327 0.463002 1.060570 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064329 + Step Taken. Stepsize is 0.133209 + + Maximum Tolerance Cnvgd? + Gradient 0.002849 0.000300 NO + Displacement 0.065202 0.001200 NO + Energy change -0.000574 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.126504 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2851342090 -0.2394213004 -0.1571394653 + 2 C -0.0204946153 0.4909043689 0.0881096317 + 3 N -1.1453243027 -0.3944605981 -0.1974735335 + 4 H 2.1382926092 0.4266232775 -0.0399213797 + 5 H 1.3014526399 -0.6553661365 -1.1636063830 + 6 H 1.4030904497 -1.0613688305 0.5505522780 + 7 H -0.0809899821 1.3518696887 -0.5799922064 + 8 H -0.0255830215 0.8900887552 1.1114108428 + 9 H -1.0309320044 -1.2734883401 0.2892441467 + 10 H -2.0206491286 0.0130166481 0.0991738093 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3240392653 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515978 + N ( 3) 2.435732 1.459682 + H ( 4) 1.088685 2.163536 3.388383 + H ( 5) 1.089152 2.151342 2.643521 1.770218 + H ( 6) 1.091027 2.156386 2.738380 1.761619 1.764514 + H ( 7) 2.139464 1.091458 2.080576 2.464340 2.506142 3.050303 + H ( 8) 2.145459 1.098417 2.148736 2.494539 3.053712 2.482712 + H ( 9) 2.575406 2.043164 1.011271 3.611470 2.816535 2.457182 + H ( 10) 3.325301 2.056482 1.010065 4.181772 3.616312 3.616634 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754182 + H ( 9) 2.924118 2.523440 + H ( 10) 2.452768 2.402950 1.634247 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.13E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1004034649 3.50E-02 + 2 -134.9361456068 1.34E-02 + 3 -135.0998279223 4.01E-03 + 4 -135.1211999677 2.94E-03 + 5 -135.1521043616 2.71E-04 + 6 -135.1523655552 6.45E-05 + 7 -135.1523824912 1.28E-05 + 8 -135.1523831944 2.14E-06 + 9 -135.1523832130 7.58E-07 + 10 -135.1523832154 2.23E-07 + 11 -135.1523832157 3.13E-08 + 12 -135.1523832156 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.47 s wall 26.87 s + SCF energy in the final basis set = -135.1523832156 + Total energy in the final basis set = -135.1523832156 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.825 -0.688 -0.559 -0.533 + -0.494 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.148 0.161 0.175 0.223 + 0.246 0.295 0.310 0.350 0.370 0.383 0.443 0.459 + 0.470 0.496 0.503 0.507 0.526 0.536 0.554 0.583 + 0.591 0.618 0.646 0.685 0.726 0.806 0.840 0.854 + 0.892 0.949 0.974 1.004 1.014 1.063 1.092 1.103 + 1.119 1.160 1.175 1.191 1.213 1.220 1.255 1.268 + 1.326 1.340 1.376 1.380 1.408 1.430 1.467 1.531 + 1.550 1.567 1.608 1.663 1.685 1.736 1.823 1.866 + 2.230 2.301 2.325 2.352 2.411 2.438 2.487 2.547 + 2.570 2.637 2.672 2.751 2.807 2.814 2.836 2.849 + 2.892 2.905 2.959 2.983 2.989 3.019 3.061 3.077 + 3.088 3.111 3.142 3.158 3.216 3.263 3.284 3.316 + 3.344 3.370 3.377 3.397 3.419 3.448 3.474 3.491 + 3.501 3.508 3.550 3.609 3.654 3.679 3.735 3.758 + 3.769 3.802 3.805 3.827 3.843 3.868 3.894 3.928 + 3.956 3.970 4.010 4.020 4.049 4.087 4.108 4.127 + 4.145 4.166 4.193 4.256 4.281 4.307 4.331 4.371 + 4.427 4.448 4.507 4.641 4.691 4.774 4.799 4.822 + 4.827 4.849 4.910 4.931 5.010 5.043 5.068 5.148 + 5.218 5.274 5.303 5.330 5.351 5.360 5.396 5.479 + 5.488 5.534 5.676 5.747 5.783 5.802 5.849 5.896 + 5.982 6.095 6.135 6.725 12.181 12.939 13.475 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.825 -0.688 -0.559 -0.533 + -0.494 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.148 0.161 0.175 0.223 + 0.246 0.295 0.310 0.350 0.370 0.383 0.443 0.459 + 0.470 0.496 0.503 0.507 0.526 0.536 0.554 0.583 + 0.591 0.618 0.646 0.685 0.726 0.806 0.840 0.854 + 0.892 0.949 0.974 1.004 1.014 1.063 1.092 1.103 + 1.119 1.160 1.175 1.191 1.213 1.220 1.255 1.268 + 1.326 1.340 1.376 1.380 1.408 1.430 1.467 1.531 + 1.550 1.567 1.608 1.663 1.685 1.736 1.823 1.866 + 2.230 2.301 2.325 2.352 2.411 2.438 2.487 2.547 + 2.570 2.637 2.672 2.751 2.807 2.814 2.836 2.849 + 2.892 2.905 2.959 2.983 2.989 3.019 3.061 3.077 + 3.088 3.111 3.142 3.158 3.216 3.263 3.284 3.316 + 3.344 3.370 3.377 3.397 3.419 3.448 3.474 3.491 + 3.501 3.508 3.550 3.609 3.654 3.679 3.735 3.758 + 3.769 3.802 3.805 3.827 3.843 3.868 3.894 3.928 + 3.956 3.970 4.010 4.020 4.049 4.087 4.108 4.127 + 4.145 4.166 4.193 4.256 4.281 4.307 4.331 4.371 + 4.427 4.448 4.507 4.641 4.691 4.774 4.799 4.822 + 4.827 4.849 4.910 4.931 5.010 5.043 5.068 5.148 + 5.218 5.274 5.303 5.330 5.351 5.360 5.396 5.479 + 5.488 5.534 5.676 5.747 5.783 5.802 5.849 5.896 + 5.982 6.095 6.135 6.725 12.181 12.939 13.475 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332101 0.000000 + 2 C -0.094781 0.000000 + 3 N -0.421930 0.000000 + 4 H 0.102732 0.000000 + 5 H 0.120128 0.000000 + 6 H 0.097912 0.000000 + 7 H 0.103612 0.000000 + 8 H 0.083180 0.000000 + 9 H 0.168726 0.000000 + 10 H 0.172523 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0296 Y 0.1934 Z 1.2066 + Tot 1.2224 + Quadrupole Moments (Debye-Ang) + XX -19.7530 XY -0.2346 YY -19.9586 + XZ -1.8169 YZ -1.2423 ZZ -22.1812 + Octopole Moments (Debye-Ang^2) + XXX -11.3594 XXY 2.6565 XYY -2.7884 + YYY 1.4008 XXZ 3.9011 XYZ 1.2507 + YYZ 2.2696 XZZ -0.2483 YZZ 1.5307 + ZZZ 4.6993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.9945 XXXY -0.8015 XXYY -38.9654 + XYYY 0.6811 YYYY -60.5750 XXXZ -1.3053 + XXYZ -2.4532 XYYZ -0.1285 YYYZ -5.7430 + XXZZ -39.0245 XYZZ -1.9993 YYZZ -16.8829 + XZZZ 0.0220 YZZZ -3.1501 ZZZZ -40.7920 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011442 0.0000685 -0.0014317 0.0000636 0.0001763 -0.0002506 + 2 0.0005828 -0.0021149 -0.0001790 -0.0000923 -0.0000956 0.0002248 + 3 0.0004590 -0.0015689 0.0034872 -0.0002055 -0.0000022 0.0000325 + 7 8 9 10 + 1 0.0008808 -0.0001536 0.0010246 0.0007664 + 2 0.0005130 0.0007666 0.0003835 0.0000110 + 3 0.0002090 0.0003877 -0.0019684 -0.0008303 + Max gradient component = 3.487E-03 + RMS gradient = 1.024E-03 + Gradient time: CPU 6.12 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2851342090 -0.2394213004 -0.1571394653 + 2 C -0.0204946153 0.4909043689 0.0881096317 + 3 N -1.1453243027 -0.3944605981 -0.1974735335 + 4 H 2.1382926092 0.4266232775 -0.0399213797 + 5 H 1.3014526399 -0.6553661365 -1.1636063830 + 6 H 1.4030904497 -1.0613688305 0.5505522780 + 7 H -0.0809899821 1.3518696887 -0.5799922064 + 8 H -0.0255830215 0.8900887552 1.1114108428 + 9 H -1.0309320044 -1.2734883401 0.2892441467 + 10 H -2.0206491286 0.0130166481 0.0991738093 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152383216 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937619 0.022562 0.045098 0.074036 0.080844 0.082988 + 0.083807 0.111804 0.135713 0.159924 0.160000 0.162085 + 0.166561 0.235142 0.334046 0.345304 0.346881 0.348876 + 0.349628 0.358003 0.370683 0.454509 0.472098 1.084889 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000076 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012365 + Step Taken. Stepsize is 0.065661 + + Maximum Tolerance Cnvgd? + Gradient 0.001502 0.000300 NO + Displacement 0.034578 0.001200 NO + Energy change -0.000387 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2869457235 -0.2384552379 -0.1583827165 + 2 C -0.0221203641 0.4891324441 0.0908930738 + 3 N -1.1437888201 -0.3982480279 -0.2017204494 + 4 H 2.1376350062 0.4302107158 -0.0377923234 + 5 H 1.3022617997 -0.6488038254 -1.1670615454 + 6 H 1.4098602444 -1.0642840410 0.5444027542 + 7 H -0.0792094977 1.3463959465 -0.5817041100 + 8 H -0.0260692892 0.8836539502 1.1151754819 + 9 H -1.0420100407 -1.2667741434 0.3085997544 + 10 H -2.0195079088 0.0155697518 0.0879478209 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2898601933 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518281 + N ( 3) 2.436367 1.459865 + H ( 4) 1.088728 2.164388 3.388356 + H ( 5) 1.089061 2.152054 2.641557 1.771262 + H ( 6) 1.091333 2.160866 2.742522 1.761284 1.764458 + H ( 7) 2.134791 1.091122 2.078822 2.459601 2.496383 3.049069 + H ( 8) 2.145947 1.097642 2.150996 2.493303 3.053113 2.486390 + H ( 9) 2.588348 2.042249 1.012484 3.620758 2.838146 2.471492 + H ( 10) 3.325334 2.052761 1.010958 4.179662 3.612561 3.624224 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759646 + H ( 9) 2.923745 2.511382 + H ( 10) 2.446281 2.404696 1.627451 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.17E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0975090739 3.50E-02 + 2 -134.9357198743 1.35E-02 + 3 -135.0997594469 4.02E-03 + 4 -135.1212034739 2.94E-03 + 5 -135.1521875664 2.74E-04 + 6 -135.1524542478 6.48E-05 + 7 -135.1524713262 1.29E-05 + 8 -135.1524720430 2.13E-06 + 9 -135.1524720615 7.57E-07 + 10 -135.1524720639 2.25E-07 + 11 -135.1524720642 3.17E-08 + 12 -135.1524720641 5.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 25.86 s + SCF energy in the final basis set = -135.1524720641 + Total energy in the final basis set = -135.1524720641 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.521 -0.984 -0.824 -0.687 -0.558 -0.534 + -0.493 -0.431 -0.420 -0.407 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.161 0.174 0.222 + 0.246 0.295 0.310 0.349 0.370 0.383 0.442 0.460 + 0.470 0.496 0.503 0.507 0.525 0.536 0.553 0.583 + 0.590 0.619 0.645 0.685 0.727 0.805 0.841 0.854 + 0.891 0.948 0.973 1.004 1.013 1.062 1.093 1.105 + 1.120 1.161 1.175 1.192 1.211 1.222 1.256 1.266 + 1.326 1.340 1.377 1.379 1.407 1.428 1.468 1.530 + 1.550 1.568 1.607 1.665 1.682 1.734 1.820 1.866 + 2.230 2.302 2.324 2.354 2.411 2.437 2.485 2.546 + 2.570 2.637 2.671 2.754 2.807 2.815 2.836 2.850 + 2.893 2.904 2.959 2.978 2.989 3.018 3.062 3.077 + 3.088 3.112 3.141 3.158 3.215 3.260 3.286 3.315 + 3.343 3.368 3.379 3.397 3.420 3.447 3.473 3.491 + 3.499 3.508 3.546 3.608 3.654 3.679 3.734 3.758 + 3.768 3.802 3.803 3.828 3.841 3.865 3.895 3.927 + 3.956 3.969 4.008 4.017 4.046 4.086 4.106 4.122 + 4.146 4.166 4.192 4.256 4.282 4.311 4.329 4.367 + 4.428 4.453 4.508 4.643 4.693 4.774 4.799 4.821 + 4.828 4.846 4.910 4.932 5.010 5.042 5.064 5.146 + 5.217 5.273 5.302 5.328 5.349 5.369 5.393 5.480 + 5.488 5.539 5.664 5.745 5.785 5.801 5.846 5.890 + 5.980 6.089 6.132 6.731 12.175 12.925 13.460 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.521 -0.984 -0.824 -0.687 -0.558 -0.534 + -0.493 -0.431 -0.420 -0.407 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.161 0.174 0.222 + 0.246 0.295 0.310 0.349 0.370 0.383 0.442 0.460 + 0.470 0.496 0.503 0.507 0.525 0.536 0.553 0.583 + 0.590 0.619 0.645 0.685 0.727 0.805 0.841 0.854 + 0.891 0.948 0.973 1.004 1.013 1.062 1.093 1.105 + 1.120 1.161 1.175 1.192 1.211 1.222 1.256 1.266 + 1.326 1.340 1.377 1.379 1.407 1.428 1.468 1.530 + 1.550 1.568 1.607 1.665 1.682 1.734 1.820 1.866 + 2.230 2.302 2.324 2.354 2.411 2.437 2.485 2.546 + 2.570 2.637 2.671 2.754 2.807 2.815 2.836 2.850 + 2.893 2.904 2.959 2.978 2.989 3.018 3.062 3.077 + 3.088 3.112 3.141 3.158 3.215 3.260 3.286 3.315 + 3.343 3.368 3.379 3.397 3.420 3.447 3.473 3.491 + 3.499 3.508 3.546 3.608 3.654 3.679 3.734 3.758 + 3.768 3.802 3.803 3.828 3.841 3.865 3.895 3.927 + 3.956 3.969 4.008 4.017 4.046 4.086 4.106 4.122 + 4.146 4.166 4.192 4.256 4.282 4.311 4.329 4.367 + 4.428 4.453 4.508 4.643 4.693 4.774 4.799 4.821 + 4.828 4.846 4.910 4.932 5.010 5.042 5.064 5.146 + 5.217 5.273 5.302 5.328 5.349 5.369 5.393 5.480 + 5.488 5.539 5.664 5.745 5.785 5.801 5.846 5.890 + 5.980 6.089 6.132 6.731 12.175 12.925 13.460 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331770 0.000000 + 2 C -0.097189 0.000000 + 3 N -0.418929 0.000000 + 4 H 0.102355 0.000000 + 5 H 0.120259 0.000000 + 6 H 0.097983 0.000000 + 7 H 0.104308 0.000000 + 8 H 0.084102 0.000000 + 9 H 0.167604 0.000000 + 10 H 0.171277 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0463 Y 0.2183 Z 1.2252 + Tot 1.2453 + Quadrupole Moments (Debye-Ang) + XX -19.7540 XY -0.2401 YY -20.0170 + XZ -1.8179 YZ -1.2962 ZZ -22.1475 + Octopole Moments (Debye-Ang^2) + XXX -11.4380 XXY 2.6636 XYY -2.7542 + YYY 1.5389 XXZ 3.8956 XYZ 1.3121 + YYZ 2.3384 XZZ -0.2842 YZZ 1.5649 + ZZZ 4.7640 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.4586 XXXY -0.8898 XXYY -38.9801 + XYYY 0.5493 YYYY -60.6204 XXXZ -1.1800 + XXYZ -2.5291 XYYZ -0.1938 YYYZ -5.8445 + XXZZ -39.0706 XYZZ -2.0021 YYZZ -16.8645 + XZZZ -0.0210 YZZZ -3.1948 ZZZZ -40.8910 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005670 -0.0020779 -0.0002078 0.0000225 0.0000732 0.0000069 + 2 0.0004152 -0.0004827 0.0003506 -0.0000668 -0.0001312 0.0000254 + 3 -0.0000520 0.0000668 0.0014883 -0.0000942 0.0000143 0.0000764 + 7 8 9 10 + 1 0.0013380 0.0002906 0.0004862 0.0006354 + 2 -0.0001329 0.0002148 0.0000420 -0.0002345 + 3 -0.0005331 0.0003600 -0.0012101 -0.0001164 + Max gradient component = 2.078E-03 + RMS gradient = 6.325E-04 + Gradient time: CPU 6.02 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2869457235 -0.2384552379 -0.1583827165 + 2 C -0.0221203641 0.4891324441 0.0908930738 + 3 N -1.1437888201 -0.3982480279 -0.2017204494 + 4 H 2.1376350062 0.4302107158 -0.0377923234 + 5 H 1.3022617997 -0.6488038254 -1.1670615454 + 6 H 1.4098602444 -1.0642840410 0.5444027542 + 7 H -0.0792094977 1.3463959465 -0.5817041100 + 8 H -0.0260692892 0.8836539502 1.1151754819 + 9 H -1.0420100407 -1.2667741434 0.3085997544 + 10 H -2.0195079088 0.0155697518 0.0879478209 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152472064 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013992 0.045279 0.074195 0.081301 0.082976 0.083810 + 0.107289 0.134025 0.159751 0.159983 0.160000 0.163813 + 0.167205 0.234991 0.331409 0.342499 0.347040 0.348206 + 0.349087 0.350304 0.375369 0.454328 0.458092 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00008375 + Step Taken. Stepsize is 0.065595 + + Maximum Tolerance Cnvgd? + Gradient 0.001301 0.000300 NO + Displacement 0.034890 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058834 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2902799309 -0.2380954614 -0.1597985631 + 2 C -0.0218069561 0.4865268687 0.0914031416 + 3 N -1.1432335255 -0.4020552060 -0.2076537075 + 4 H 2.1385470962 0.4327215187 -0.0337590047 + 5 H 1.3062280721 -0.6418446197 -1.1710120987 + 6 H 1.4145467455 -1.0678239774 0.5380820967 + 7 H -0.0814444529 1.3416327880 -0.5830140959 + 8 H -0.0292181690 0.8765499404 1.1163020117 + 9 H -1.0524723500 -1.2577706281 0.3282402046 + 10 H -2.0174295381 0.0185563097 0.0815677558 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2360075899 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519787 + N ( 3) 2.439500 1.461715 + H ( 4) 1.088778 2.164646 3.390749 + H ( 5) 1.088954 2.151881 2.642995 1.772228 + H ( 6) 1.091297 2.163017 2.746199 1.761481 1.764708 + H ( 7) 2.134545 1.090688 2.075750 2.460927 2.491096 3.049644 + H ( 8) 2.147543 1.096627 2.151446 2.493758 3.052989 2.489856 + H ( 9) 2.601232 2.039837 1.013740 3.629244 2.861921 2.483203 + H ( 10) 3.326420 2.049781 1.012315 4.178154 3.612726 3.628648 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.762585 + H ( 9) 2.920647 2.494677 + H ( 10) 2.437260 2.399961 1.618950 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0936183737 3.50E-02 + 2 -134.9351958916 1.35E-02 + 3 -135.0996811577 4.02E-03 + 4 -135.1211789384 2.94E-03 + 5 -135.1522290345 2.78E-04 + 6 -135.1525040806 6.52E-05 + 7 -135.1525213837 1.30E-05 + 8 -135.1525221170 2.15E-06 + 9 -135.1525221357 7.70E-07 + 10 -135.1525221382 2.26E-07 + 11 -135.1525221385 3.20E-08 + 12 -135.1525221383 5.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.73 s + SCF energy in the final basis set = -135.1525221383 + Total energy in the final basis set = -135.1525221383 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.111 0.133 0.147 0.161 0.174 0.221 + 0.246 0.296 0.310 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.643 0.684 0.728 0.802 0.842 0.854 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.326 1.340 1.377 1.380 1.406 1.427 1.468 1.530 + 1.549 1.569 1.607 1.667 1.678 1.731 1.818 1.866 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.545 + 2.571 2.637 2.670 2.755 2.806 2.814 2.836 2.849 + 2.894 2.900 2.959 2.972 2.988 3.018 3.063 3.077 + 3.088 3.113 3.141 3.158 3.215 3.259 3.288 3.314 + 3.342 3.366 3.381 3.399 3.421 3.447 3.473 3.492 + 3.498 3.507 3.541 3.607 3.652 3.679 3.734 3.756 + 3.767 3.800 3.804 3.829 3.839 3.863 3.894 3.927 + 3.955 3.968 4.009 4.014 4.044 4.083 4.105 4.115 + 4.146 4.165 4.192 4.256 4.282 4.315 4.327 4.362 + 4.427 4.461 4.509 4.646 4.697 4.774 4.799 4.819 + 4.829 4.844 4.908 4.936 5.011 5.041 5.061 5.144 + 5.214 5.271 5.301 5.326 5.348 5.373 5.391 5.478 + 5.490 5.545 5.648 5.741 5.788 5.800 5.842 5.884 + 5.977 6.080 6.128 6.737 12.161 12.896 13.451 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.111 0.133 0.147 0.161 0.174 0.221 + 0.246 0.296 0.310 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.643 0.684 0.728 0.802 0.842 0.854 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.326 1.340 1.377 1.380 1.406 1.427 1.468 1.530 + 1.549 1.569 1.607 1.667 1.678 1.731 1.818 1.866 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.545 + 2.571 2.637 2.670 2.755 2.806 2.814 2.836 2.849 + 2.894 2.900 2.959 2.972 2.988 3.018 3.063 3.077 + 3.088 3.113 3.141 3.158 3.215 3.259 3.288 3.314 + 3.342 3.366 3.381 3.399 3.421 3.447 3.473 3.492 + 3.498 3.507 3.541 3.607 3.652 3.679 3.734 3.756 + 3.767 3.800 3.804 3.829 3.839 3.863 3.894 3.927 + 3.955 3.968 4.009 4.014 4.044 4.083 4.105 4.115 + 4.146 4.165 4.192 4.256 4.282 4.315 4.327 4.362 + 4.427 4.461 4.509 4.646 4.697 4.774 4.799 4.819 + 4.829 4.844 4.908 4.936 5.011 5.041 5.061 5.144 + 5.214 5.271 5.301 5.326 5.348 5.373 5.391 5.478 + 5.490 5.545 5.648 5.741 5.788 5.800 5.842 5.884 + 5.977 6.080 6.128 6.737 12.161 12.896 13.451 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330944 0.000000 + 2 C -0.100230 0.000000 + 3 N -0.415782 0.000000 + 4 H 0.102167 0.000000 + 5 H 0.120385 0.000000 + 6 H 0.098142 0.000000 + 7 H 0.105202 0.000000 + 8 H 0.085298 0.000000 + 9 H 0.165947 0.000000 + 10 H 0.169815 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0510 Y 0.2488 Z 1.2542 + Tot 1.2797 + Quadrupole Moments (Debye-Ang) + XX -19.7666 XY -0.2643 YY -20.0845 + XZ -1.8442 YZ -1.3485 ZZ -22.1125 + Octopole Moments (Debye-Ang^2) + XXX -11.4609 XXY 2.7007 XYY -2.7156 + YYY 1.7329 XXZ 3.9571 XYZ 1.3787 + YYZ 2.4307 XZZ -0.3255 YZZ 1.6015 + ZZZ 4.8915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.2117 XXXY -0.9702 XXYY -39.0530 + XYYY 0.3791 YYYY -60.6545 XXXZ -1.1677 + XXYZ -2.6020 XYYZ -0.2583 YYYZ -5.9259 + XXZZ -39.1419 XYZZ -2.0098 YYZZ -16.8421 + XZZZ -0.1001 YZZZ -3.2336 ZZZZ -40.9819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002044 -0.0023130 0.0005276 0.0000026 -0.0000767 0.0000887 + 2 -0.0000077 0.0006729 0.0009214 -0.0000002 -0.0000865 -0.0000004 + 3 -0.0002613 0.0014355 -0.0010154 -0.0000128 0.0000179 0.0000599 + 7 8 9 10 + 1 0.0010979 0.0002842 -0.0000295 0.0002139 + 2 -0.0006812 -0.0002432 -0.0000710 -0.0005040 + 3 -0.0009205 0.0001202 -0.0002910 0.0008676 + Max gradient component = 2.313E-03 + RMS gradient = 6.824E-04 + Gradient time: CPU 6.04 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2902799309 -0.2380954614 -0.1597985631 + 2 C -0.0218069561 0.4865268687 0.0914031416 + 3 N -1.1432335255 -0.4020552060 -0.2076537075 + 4 H 2.1385470962 0.4327215187 -0.0337590047 + 5 H 1.3062280721 -0.6418446197 -1.1710120987 + 6 H 1.4145467455 -1.0678239774 0.5380820967 + 7 H -0.0814444529 1.3416327880 -0.5830140959 + 8 H -0.0292181690 0.8765499404 1.1163020117 + 9 H -1.0524723500 -1.2577706281 0.3282402046 + 10 H -2.0174295381 0.0185563097 0.0815677558 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152522138 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013539 0.045518 0.071457 0.077544 0.082973 0.083816 + 0.097658 0.134170 0.159709 0.159999 0.160349 0.164591 + 0.167030 0.233692 0.331484 0.340780 0.346961 0.347501 + 0.348969 0.349919 0.376695 0.454983 0.458501 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001277 + Step Taken. Stepsize is 0.017652 + + Maximum Tolerance Cnvgd? + Gradient 0.000508 0.000300 NO + Displacement 0.008896 0.001200 NO + Energy change -0.000050 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016467 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2911315239 -0.2382597883 -0.1601414709 + 2 C -0.0209266879 0.4860425714 0.0901436779 + 3 N -1.1434442254 -0.4032870762 -0.2095401392 + 4 H 2.1393016263 0.4321213601 -0.0313952111 + 5 H 1.3086204438 -0.6397479284 -1.1722099157 + 6 H 1.4135763521 -1.0694922362 0.5361680973 + 7 H -0.0834072838 1.3416733608 -0.5833026652 + 8 H -0.0312545480 0.8756418792 1.1150046536 + 9 H -1.0533214637 -1.2553113098 0.3328893077 + 10 H -2.0162788843 0.0190167003 0.0827414062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2172862467 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519458 + N ( 3) 2.440662 1.463135 + H ( 4) 1.088751 2.164316 3.392059 + H ( 5) 1.088936 2.151427 2.644857 1.772115 + H ( 6) 1.091232 2.162504 2.745590 1.761718 1.764724 + H ( 7) 2.136495 1.090659 2.075636 2.464208 2.492104 3.050884 + H ( 8) 2.148367 1.096464 2.151056 2.494445 3.053362 2.491212 + H ( 9) 2.602678 2.038891 1.014050 3.629459 2.867579 2.482224 + H ( 10) 3.326281 2.049292 1.012724 4.177623 3.614392 3.626893 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761861 + H ( 9) 2.919670 2.489435 + H ( 10) 2.434960 2.395766 1.616717 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922251397 3.50E-02 + 2 -134.9350435146 1.35E-02 + 3 -135.0996699413 4.02E-03 + 4 -135.1211727869 2.94E-03 + 5 -135.1522341364 2.79E-04 + 6 -135.1525121418 6.54E-05 + 7 -135.1525295461 1.31E-05 + 8 -135.1525302841 2.16E-06 + 9 -135.1525303030 7.78E-07 + 10 -135.1525303055 2.26E-07 + 11 -135.1525303058 3.20E-08 + 12 -135.1525303056 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.44 s wall 25.64 s + SCF energy in the final basis set = -135.1525303056 + Total energy in the final basis set = -135.1525303056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.258 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.607 1.667 1.677 1.731 1.817 1.866 + 2.230 2.303 2.322 2.354 2.410 2.435 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.971 2.988 3.019 3.063 3.076 + 3.089 3.113 3.141 3.158 3.216 3.259 3.288 3.313 + 3.342 3.366 3.382 3.400 3.422 3.446 3.473 3.492 + 3.498 3.507 3.540 3.605 3.651 3.679 3.733 3.755 + 3.767 3.799 3.804 3.830 3.838 3.863 3.893 3.928 + 3.955 3.969 4.010 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.256 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.937 5.011 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.348 5.372 5.391 5.476 + 5.491 5.547 5.644 5.740 5.790 5.800 5.842 5.883 + 5.976 6.077 6.126 6.738 12.154 12.880 13.452 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.521 -0.984 -0.824 -0.687 -0.556 -0.535 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.012 1.061 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.258 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.607 1.667 1.677 1.731 1.817 1.866 + 2.230 2.303 2.322 2.354 2.410 2.435 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.971 2.988 3.019 3.063 3.076 + 3.089 3.113 3.141 3.158 3.216 3.259 3.288 3.313 + 3.342 3.366 3.382 3.400 3.422 3.446 3.473 3.492 + 3.498 3.507 3.540 3.605 3.651 3.679 3.733 3.755 + 3.767 3.799 3.804 3.830 3.838 3.863 3.893 3.928 + 3.955 3.969 4.010 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.256 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.937 5.011 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.348 5.372 5.391 5.476 + 5.491 5.547 5.644 5.740 5.790 5.800 5.842 5.883 + 5.976 6.077 6.126 6.738 12.154 12.880 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330541 0.000000 + 2 C -0.101095 0.000000 + 3 N -0.415066 0.000000 + 4 H 0.102188 0.000000 + 5 H 0.120445 0.000000 + 6 H 0.098140 0.000000 + 7 H 0.105472 0.000000 + 8 H 0.085646 0.000000 + 9 H 0.165431 0.000000 + 10 H 0.169381 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0453 Y 0.2583 Z 1.2651 + Tot 1.2920 + Quadrupole Moments (Debye-Ang) + XX -19.7779 XY -0.2797 YY -20.0997 + XZ -1.8619 YZ -1.3601 ZZ -22.1060 + Octopole Moments (Debye-Ang^2) + XXX -11.4239 XXY 2.7222 XYY -2.7014 + YYY 1.7977 XXZ 3.9994 XYZ 1.3963 + YYZ 2.4642 XZZ -0.3341 YZZ 1.6114 + ZZZ 4.9464 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4337 XXXY -1.0024 XXYY -39.0933 + XYYY 0.3172 YYYY -60.6875 XXXZ -1.2145 + XXYZ -2.6129 XYYZ -0.2725 YYYZ -5.9372 + XXZZ -39.1535 XYZZ -2.0161 YYZZ -16.8424 + XZZZ -0.1318 YZZZ -3.2363 ZZZZ -40.9931 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002402 -0.0013826 0.0002976 -0.0000161 -0.0000922 0.0000636 + 2 -0.0001293 0.0007810 0.0007880 0.0000011 -0.0000506 0.0000101 + 3 -0.0001465 0.0014764 -0.0017122 -0.0000260 0.0000188 0.0000355 + 7 8 9 10 + 1 0.0008046 0.0000816 -0.0000920 0.0000952 + 2 -0.0006231 -0.0002279 -0.0000160 -0.0005333 + 3 -0.0008137 0.0000449 -0.0000457 0.0011685 + Max gradient component = 1.712E-03 + RMS gradient = 6.294E-04 + Gradient time: CPU 6.08 s wall 6.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2911315239 -0.2382597883 -0.1601414709 + 2 C -0.0209266879 0.4860425714 0.0901436779 + 3 N -1.1434442254 -0.4032870762 -0.2095401392 + 4 H 2.1393016263 0.4321213601 -0.0313952111 + 5 H 1.3086204438 -0.6397479284 -1.1722099157 + 6 H 1.4135763521 -1.0694922362 0.5361680973 + 7 H -0.0834072838 1.3416733608 -0.5833026652 + 8 H -0.0312545480 0.8756418792 1.1150046536 + 9 H -1.0533214637 -1.2553113098 0.3328893077 + 10 H -2.0162788843 0.0190167003 0.0827414062 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152530306 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014371 0.036228 0.065226 0.076398 0.082968 0.083812 + 0.097867 0.134409 0.159610 0.159997 0.160299 0.162188 + 0.166083 0.233962 0.333494 0.341744 0.346321 0.347163 + 0.348951 0.349655 0.360956 0.454815 0.460515 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000312 + Step Taken. Stepsize is 0.008679 + + Maximum Tolerance Cnvgd? + Gradient 0.000220 0.000300 YES + Displacement 0.005544 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009251 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2910977024 -0.2382988670 -0.1602175018 + 2 C -0.0204495296 0.4860820942 0.0891424817 + 3 N -1.1436478618 -0.4037983113 -0.2097517249 + 4 H 2.1397133827 0.4311674508 -0.0296664755 + 5 H 1.3100308584 -0.6385666521 -1.1727698607 + 6 H 1.4116806674 -1.0705431533 0.5351619671 + 7 H -0.0842380677 1.3421326359 -0.5836902373 + 8 H -0.0320530795 0.8763678778 1.1137999508 + 9 H -1.0523235650 -1.2549207118 0.3340072081 + 10 H -2.0158136541 0.0187751697 0.0843419331 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2139784802 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518902 + N ( 3) 2.440867 1.463830 + H ( 4) 1.088750 2.164125 3.392648 + H ( 5) 1.088961 2.151148 2.646329 1.771832 + H ( 6) 1.091203 2.161715 2.743929 1.761873 1.764644 + H ( 7) 2.137438 1.090686 2.076163 2.466325 2.492824 3.051329 + H ( 8) 2.148565 1.096531 2.150874 2.494452 3.053624 2.491917 + H ( 9) 2.601807 2.038581 1.014112 3.628257 2.868970 2.479067 + H ( 10) 3.325892 2.049360 1.012785 4.177496 3.615753 3.624579 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761003 + H ( 9) 2.919597 2.488256 + H ( 10) 2.434857 2.393858 1.616461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0919508818 3.49E-02 + 2 -134.9350180884 1.34E-02 + 3 -135.0996720996 4.02E-03 + 4 -135.1211738548 2.94E-03 + 5 -135.1522353999 2.80E-04 + 6 -135.1525141048 6.55E-05 + 7 -135.1525315487 1.31E-05 + 8 -135.1525322875 2.16E-06 + 9 -135.1525323064 7.80E-07 + 10 -135.1525323090 2.26E-07 + 11 -135.1525323093 3.20E-08 + 12 -135.1525323091 5.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.57 s + SCF energy in the final basis set = -135.1525323091 + Total energy in the final basis set = -135.1525323091 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.529 + 1.549 1.570 1.608 1.667 1.677 1.731 1.817 1.865 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.158 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.893 3.928 + 3.955 3.969 4.011 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.348 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.126 6.739 12.152 12.874 13.454 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.245 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.590 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.161 1.174 1.192 1.210 1.223 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.529 + 1.549 1.570 1.608 1.667 1.677 1.731 1.817 1.865 + 2.230 2.303 2.322 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.158 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.893 3.928 + 3.955 3.969 4.011 4.013 4.044 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.464 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.845 4.907 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.348 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.126 6.739 12.152 12.874 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330354 0.000000 + 2 C -0.101238 0.000000 + 3 N -0.414992 0.000000 + 4 H 0.102213 0.000000 + 5 H 0.120473 0.000000 + 6 H 0.098067 0.000000 + 7 H 0.105536 0.000000 + 8 H 0.085690 0.000000 + 9 H 0.165306 0.000000 + 10 H 0.169299 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0409 Y 0.2609 Z 1.2682 + Tot 1.2954 + Quadrupole Moments (Debye-Ang) + XX -19.7834 XY -0.2869 YY -20.1019 + XZ -1.8699 YZ -1.3621 ZZ -22.1053 + Octopole Moments (Debye-Ang^2) + XXX -11.3941 XXY 2.7326 XYY -2.6954 + YYY 1.8157 XXZ 4.0168 XYZ 1.4010 + YYZ 2.4763 XZZ -0.3345 YZZ 1.6142 + ZZZ 4.9616 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4563 XXXY -1.0226 XXYY -39.1116 + XYYY 0.2900 YYYY -60.7109 XXXZ -1.2373 + XXYZ -2.6084 XYYZ -0.2728 YYYZ -5.9335 + XXZZ -39.1464 XYZZ -2.0201 YYZZ -16.8459 + XZZZ -0.1355 YZZZ -3.2299 ZZZZ -40.9840 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000707 -0.0007348 0.0000066 -0.0000009 -0.0000679 0.0000256 + 2 -0.0000805 0.0006624 0.0006201 -0.0000126 -0.0000345 0.0000196 + 3 -0.0000261 0.0013022 -0.0018232 -0.0000536 0.0000099 0.0000165 + 7 8 9 10 + 1 0.0006908 -0.0000332 -0.0000488 0.0000919 + 2 -0.0005206 -0.0001426 0.0000079 -0.0005191 + 3 -0.0006908 0.0000464 -0.0000020 0.0012208 + Max gradient component = 1.823E-03 + RMS gradient = 5.605E-04 + Gradient time: CPU 6.10 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2910977024 -0.2382988670 -0.1602175018 + 2 C -0.0204495296 0.4860820942 0.0891424817 + 3 N -1.1436478618 -0.4037983113 -0.2097517249 + 4 H 2.1397133827 0.4311674508 -0.0296664755 + 5 H 1.3100308584 -0.6385666521 -1.1727698607 + 6 H 1.4116806674 -1.0705431533 0.5351619671 + 7 H -0.0842380677 1.3421326359 -0.5836902373 + 8 H -0.0320530795 0.8763678778 1.1137999508 + 9 H -1.0523235650 -1.2549207118 0.3340072081 + 10 H -2.0158136541 0.0187751697 0.0843419331 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152532309 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013706 0.020259 0.074804 0.080278 0.082959 0.083786 + 0.105843 0.134177 0.158764 0.159953 0.160122 0.163495 + 0.166803 0.234748 0.331147 0.342759 0.347067 0.348070 + 0.349149 0.350264 0.368769 0.454739 0.458593 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000126 + Step Taken. Stepsize is 0.007756 + + Maximum Tolerance Cnvgd? + Gradient 0.000127 0.000300 YES + Displacement 0.005734 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007829 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2909277184 -0.2382727398 -0.1602818640 + 2 C -0.0203434366 0.4861529090 0.0885637154 + 3 N -1.1436894330 -0.4041932162 -0.2094179257 + 4 H 2.1398352278 0.4304718098 -0.0279157245 + 5 H 1.3111360632 -0.6372142436 -1.1733643741 + 6 H 1.4101370851 -1.0716363609 0.5340033693 + 7 H -0.0845732092 1.3420919296 -0.5844054558 + 8 H -0.0322182537 0.8772931044 1.1129588752 + 9 H -1.0516102703 -1.2547939829 0.3350312965 + 10 H -2.0156046383 0.0184983234 0.0851858282 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2152096934 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518601 + N ( 3) 2.440759 1.464041 + H ( 4) 1.088753 2.164033 3.392808 + H ( 5) 1.088990 2.151105 2.647576 1.771651 + H ( 6) 1.091209 2.161342 2.742296 1.761971 1.764548 + H ( 7) 2.137624 1.090708 2.076501 2.467534 2.492495 3.051406 + H ( 8) 2.148568 1.096593 2.150873 2.493804 3.053786 2.492770 + H ( 9) 2.601180 2.038419 1.014113 3.627282 2.870406 2.476557 + H ( 10) 3.325559 2.049336 1.012766 4.177343 3.616782 3.622918 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760632 + H ( 9) 2.919647 2.487997 + H ( 10) 2.434981 2.393255 1.616472 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0920194654 3.49E-02 + 2 -134.9350239638 1.34E-02 + 3 -135.0996753769 4.02E-03 + 4 -135.1211755858 2.94E-03 + 5 -135.1522364256 2.80E-04 + 6 -135.1525151202 6.55E-05 + 7 -135.1525325773 1.31E-05 + 8 -135.1525333163 2.16E-06 + 9 -135.1525333352 7.80E-07 + 10 -135.1525333378 2.25E-07 + 11 -135.1525333381 3.19E-08 + 12 -135.1525333379 5.23E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.66 s + SCF energy in the final basis set = -135.1525333379 + Total energy in the final basis set = -135.1525333379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.174 1.192 1.210 1.222 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.608 1.667 1.677 1.731 1.818 1.865 + 2.230 2.303 2.323 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.159 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.892 3.928 + 3.955 3.969 4.011 4.013 4.043 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.465 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.846 4.906 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.125 6.738 12.151 12.873 13.454 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.824 -0.687 -0.556 -0.534 + -0.492 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.296 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.728 0.800 0.841 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.174 1.192 1.210 1.222 1.257 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.468 1.530 + 1.549 1.570 1.608 1.667 1.677 1.731 1.818 1.865 + 2.230 2.303 2.323 2.354 2.410 2.436 2.484 2.544 + 2.572 2.637 2.670 2.754 2.805 2.814 2.836 2.848 + 2.894 2.899 2.960 2.970 2.988 3.019 3.063 3.076 + 3.089 3.112 3.141 3.159 3.216 3.259 3.288 3.312 + 3.342 3.366 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.755 + 3.767 3.799 3.804 3.831 3.837 3.863 3.892 3.928 + 3.955 3.969 4.011 4.013 4.043 4.082 4.104 4.114 + 4.145 4.165 4.192 4.257 4.282 4.316 4.327 4.361 + 4.426 4.465 4.508 4.646 4.698 4.773 4.800 4.818 + 4.829 4.846 4.906 4.938 5.011 5.040 5.060 5.143 + 5.213 5.271 5.301 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.790 5.801 5.842 5.882 + 5.975 6.076 6.125 6.738 12.151 12.873 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330240 0.000000 + 2 C -0.101237 0.000000 + 3 N -0.414965 0.000000 + 4 H 0.102209 0.000000 + 5 H 0.120494 0.000000 + 6 H 0.097978 0.000000 + 7 H 0.105557 0.000000 + 8 H 0.085659 0.000000 + 9 H 0.165265 0.000000 + 10 H 0.169282 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0392 Y 0.2623 Z 1.2688 + Tot 1.2963 + Quadrupole Moments (Debye-Ang) + XX -19.7857 XY -0.2904 YY -20.1034 + XZ -1.8726 YZ -1.3637 ZZ -22.1037 + Octopole Moments (Debye-Ang^2) + XXX -11.3803 XXY 2.7377 XYY -2.6911 + YYY 1.8231 XXZ 4.0219 XYZ 1.4045 + YYZ 2.4828 XZZ -0.3354 YZZ 1.6163 + ZZZ 4.9606 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4394 XXXY -1.0377 XXYY -39.1201 + XYYY 0.2728 YYYY -60.7299 XXXZ -1.2341 + XXYZ -2.6024 XYYZ -0.2699 YYYZ -5.9294 + XXZZ -39.1355 XYZZ -2.0209 YYZZ -16.8479 + XZZZ -0.1268 YZZZ -3.2225 ZZZZ -40.9717 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000601 -0.0005039 -0.0001183 0.0000117 -0.0000433 0.0000089 + 2 -0.0000189 0.0005804 0.0005345 -0.0000238 -0.0000312 0.0000120 + 3 0.0000357 0.0012126 -0.0018208 -0.0000676 -0.0000011 0.0000017 + 7 8 9 10 + 1 0.0006723 -0.0000660 -0.0000211 0.0001196 + 2 -0.0004738 -0.0000886 0.0000201 -0.0005108 + 3 -0.0006423 0.0000589 -0.0000012 0.0012241 + Max gradient component = 1.821E-03 + RMS gradient = 5.344E-04 + Gradient time: CPU 6.11 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2909277184 -0.2382727398 -0.1602818640 + 2 C -0.0203434366 0.4861529090 0.0885637154 + 3 N -1.1436894330 -0.4041932162 -0.2094179257 + 4 H 2.1398352278 0.4304718098 -0.0279157245 + 5 H 1.3111360632 -0.6372142436 -1.1733643741 + 6 H 1.4101370851 -1.0716363609 0.5340033693 + 7 H -0.0845732092 1.3420919296 -0.5844054558 + 8 H -0.0322182537 0.8772931044 1.1129588752 + 9 H -1.0516102703 -1.2547939829 0.3350312965 + 10 H -2.0156046383 0.0184983234 0.0851858282 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152533338 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005354 0.015593 0.075055 0.082581 0.083468 0.084487 + 0.102505 0.134716 0.159611 0.159977 0.161421 0.165403 + 0.173070 0.234182 0.333798 0.341615 0.347009 0.347747 + 0.349002 0.350075 0.411425 0.454965 0.465530 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000302 + Step Taken. Stepsize is 0.022457 + + Maximum Tolerance Cnvgd? + Gradient 0.000125 0.000300 YES + Displacement 0.016329 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2906183896 -0.2381883758 -0.1605115967 + 2 C -0.0203468652 0.4862689657 0.0873514022 + 3 N -1.1437302091 -0.4051918404 -0.2080688668 + 4 H 2.1399664536 0.4289184749 -0.0227727235 + 5 H 1.3141463559 -0.6330245716 -1.1751918814 + 6 H 1.4064590540 -1.0748270098 0.5304557522 + 7 H -0.0852501907 1.3412363402 -0.5868601839 + 8 H -0.0320878151 0.8797943470 1.1109381508 + 9 H -1.0504066337 -1.2544134453 0.3382816706 + 10 H -2.0153716861 0.0178246480 0.0867360170 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2182660738 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518191 + N ( 3) 2.440534 1.464229 + H ( 4) 1.088759 2.163878 3.393043 + H ( 5) 1.089048 2.151210 2.651111 1.771376 + H ( 6) 1.091247 2.160819 2.738119 1.762199 1.764354 + H ( 7) 2.137608 1.090753 2.076987 2.470244 2.490412 3.051386 + H ( 8) 2.148493 1.096690 2.150981 2.491267 3.054072 2.495380 + H ( 9) 2.600367 2.038128 1.014093 3.625251 2.875385 2.470905 + H ( 10) 3.325093 2.049284 1.012725 4.177059 3.619635 3.619351 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760192 + H ( 9) 2.919728 2.487733 + H ( 10) 2.435266 2.392780 1.616485 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0922276011 3.50E-02 + 2 -134.9350472726 1.34E-02 + 3 -135.0996848736 4.02E-03 + 4 -135.1211796430 2.94E-03 + 5 -135.1522388729 2.80E-04 + 6 -135.1525172821 6.56E-05 + 7 -135.1525347528 1.31E-05 + 8 -135.1525354917 2.16E-06 + 9 -135.1525355106 7.78E-07 + 10 -135.1525355132 2.25E-07 + 11 -135.1525355134 3.19E-08 + 12 -135.1525355133 5.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.36 s + SCF energy in the final basis set = -135.1525355133 + Total energy in the final basis set = -135.1525355133 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.295 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.729 0.799 0.840 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.175 1.192 1.209 1.222 1.256 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.323 2.354 2.410 2.436 2.484 2.545 + 2.572 2.636 2.670 2.754 2.805 2.813 2.836 2.847 + 2.894 2.899 2.959 2.970 2.988 3.019 3.063 3.077 + 3.089 3.112 3.141 3.159 3.217 3.259 3.288 3.312 + 3.342 3.367 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.754 + 3.767 3.799 3.803 3.832 3.837 3.863 3.892 3.928 + 3.956 3.969 4.011 4.012 4.043 4.082 4.104 4.115 + 4.145 4.165 4.193 4.257 4.282 4.315 4.328 4.361 + 4.425 4.465 4.508 4.646 4.698 4.772 4.801 4.818 + 4.829 4.846 4.905 4.938 5.010 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.791 5.802 5.841 5.882 + 5.976 6.076 6.126 6.738 12.149 12.873 13.454 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.174 0.221 + 0.246 0.295 0.309 0.349 0.369 0.383 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.729 0.799 0.840 0.855 + 0.891 0.946 0.972 1.004 1.013 1.062 1.094 1.105 + 1.119 1.162 1.175 1.192 1.209 1.222 1.256 1.267 + 1.325 1.340 1.376 1.381 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.323 2.354 2.410 2.436 2.484 2.545 + 2.572 2.636 2.670 2.754 2.805 2.813 2.836 2.847 + 2.894 2.899 2.959 2.970 2.988 3.019 3.063 3.077 + 3.089 3.112 3.141 3.159 3.217 3.259 3.288 3.312 + 3.342 3.367 3.382 3.400 3.421 3.446 3.473 3.492 + 3.498 3.506 3.540 3.605 3.650 3.679 3.733 3.754 + 3.767 3.799 3.803 3.832 3.837 3.863 3.892 3.928 + 3.956 3.969 4.011 4.012 4.043 4.082 4.104 4.115 + 4.145 4.165 4.193 4.257 4.282 4.315 4.328 4.361 + 4.425 4.465 4.508 4.646 4.698 4.772 4.801 4.818 + 4.829 4.846 4.905 4.938 5.010 5.040 5.060 5.143 + 5.213 5.271 5.300 5.324 5.347 5.371 5.391 5.476 + 5.492 5.547 5.643 5.740 5.791 5.802 5.841 5.882 + 5.976 6.076 6.126 6.738 12.149 12.873 13.454 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329952 0.000000 + 2 C -0.101198 0.000000 + 3 N -0.414902 0.000000 + 4 H 0.102172 0.000000 + 5 H 0.120547 0.000000 + 6 H 0.097731 0.000000 + 7 H 0.105603 0.000000 + 8 H 0.085547 0.000000 + 9 H 0.165181 0.000000 + 10 H 0.169271 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0369 Y 0.2656 Z 1.2691 + Tot 1.2971 + Quadrupole Moments (Debye-Ang) + XX -19.7891 XY -0.2971 YY -20.1090 + XZ -1.8755 YZ -1.3685 ZZ -22.0971 + Octopole Moments (Debye-Ang^2) + XXX -11.3616 XXY 2.7483 XYY -2.6810 + YYY 1.8381 XXZ 4.0277 XYZ 1.4148 + YYZ 2.4978 XZZ -0.3399 YZZ 1.6227 + ZZZ 4.9450 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4052 XXXY -1.0720 XXYY -39.1399 + XYYY 0.2326 YYYY -60.7757 XXXZ -1.1980 + XXYZ -2.5865 XYYZ -0.2592 YYYZ -5.9181 + XXZZ -39.1090 XYZZ -2.0195 YYZZ -16.8504 + XZZZ -0.0913 YZZZ -3.2006 ZZZZ -40.9354 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002585 -0.0002687 -0.0002664 0.0000359 0.0000018 -0.0000167 + 2 0.0001007 0.0004465 0.0004218 -0.0000441 -0.0000218 -0.0000167 + 3 0.0001268 0.0011010 -0.0017850 -0.0000794 -0.0000263 -0.0000308 + 7 8 9 10 + 1 0.0006769 -0.0000834 0.0000147 0.0001645 + 2 -0.0004223 0.0000014 0.0000404 -0.0005058 + 3 -0.0005998 0.0000796 -0.0000115 0.0012254 + Max gradient component = 1.785E-03 + RMS gradient = 5.106E-04 + Gradient time: CPU 6.07 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906183896 -0.2381883758 -0.1605115967 + 2 C -0.0203468652 0.4862689657 0.0873514022 + 3 N -1.1437302091 -0.4051918404 -0.2080688668 + 4 H 2.1399664536 0.4289184749 -0.0227727235 + 5 H 1.3141463559 -0.6330245716 -1.1751918814 + 6 H 1.4064590540 -1.0748270098 0.5304557522 + 7 H -0.0852501907 1.3412363402 -0.5868601839 + 8 H -0.0320878151 0.8797943470 1.1109381508 + 9 H -1.0504066337 -1.2544134453 0.3382816706 + 10 H -2.0153716861 0.0178246480 0.0867360170 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152535513 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002861 0.015643 0.074703 0.081642 0.083383 0.084601 + 0.099688 0.135014 0.159703 0.159981 0.161825 0.165496 + 0.175379 0.234145 0.335206 0.341599 0.346982 0.347641 + 0.349036 0.350057 0.422038 0.455010 0.479861 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.025869 + + Maximum Tolerance Cnvgd? + Gradient 0.000215 0.000300 YES + Displacement 0.018221 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024270 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2904933976 -0.2381476585 -0.1608314682 + 2 C -0.0205638908 0.4863393368 0.0863499384 + 3 N -1.1436894864 -0.4061557424 -0.2062651500 + 4 H 2.1399156738 0.4275360409 -0.0168576506 + 5 H 1.3174068057 -0.6280956684 -1.1773423963 + 6 H 1.4029801584 -1.0784369720 0.5263191119 + 7 H -0.0859550770 1.3396382232 -0.5899642544 + 8 H -0.0314886581 0.8824204910 1.1089734877 + 9 H -1.0497493935 -1.2539507258 0.3421436743 + 10 H -2.0153526766 0.0172502080 0.0878324478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2207076692 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518174 + N ( 3) 2.440397 1.464098 + H ( 4) 1.088752 2.163742 3.393078 + H ( 5) 1.089072 2.151523 2.655041 1.771328 + H ( 6) 1.091291 2.160689 2.733892 1.762405 1.764254 + H ( 7) 2.137329 1.090778 2.076975 2.472829 2.487250 3.051246 + H ( 8) 2.148421 1.096703 2.151109 2.487853 3.054246 2.498429 + H ( 9) 2.600303 2.037956 1.014068 3.623568 2.881659 2.465889 + H ( 10) 3.325008 2.049202 1.012701 4.176787 3.622765 3.616324 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760228 + H ( 9) 2.919662 2.487763 + H ( 10) 2.435302 2.393108 1.616483 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924171416 3.50E-02 + 2 -134.9350802711 1.34E-02 + 3 -135.0996982545 4.02E-03 + 4 -135.1211839044 2.94E-03 + 5 -135.1522411390 2.79E-04 + 6 -135.1525191166 6.56E-05 + 7 -135.1525365809 1.31E-05 + 8 -135.1525373193 2.16E-06 + 9 -135.1525373382 7.77E-07 + 10 -135.1525373407 2.25E-07 + 11 -135.1525373410 3.18E-08 + 12 -135.1525373408 5.20E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.81 s + SCF energy in the final basis set = -135.1525373408 + Total energy in the final basis set = -135.1525373408 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.855 + 0.891 0.946 0.973 1.004 1.013 1.062 1.094 1.105 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.324 2.353 2.410 2.436 2.484 2.545 + 2.572 2.636 2.671 2.754 2.805 2.813 2.836 2.847 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.258 3.288 3.312 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.679 3.732 3.754 + 3.767 3.799 3.803 3.833 3.837 3.862 3.893 3.928 + 3.956 3.969 4.010 4.012 4.042 4.082 4.104 4.115 + 4.145 4.165 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.771 4.802 4.818 + 4.830 4.846 4.904 4.939 5.011 5.040 5.059 5.143 + 5.213 5.271 5.300 5.324 5.347 5.372 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.882 + 5.976 6.076 6.126 6.738 12.148 12.875 13.452 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.306 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.855 + 0.891 0.946 0.973 1.004 1.013 1.062 1.094 1.105 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.469 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.302 2.324 2.353 2.410 2.436 2.484 2.545 + 2.572 2.636 2.671 2.754 2.805 2.813 2.836 2.847 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.258 3.288 3.312 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.679 3.732 3.754 + 3.767 3.799 3.803 3.833 3.837 3.862 3.893 3.928 + 3.956 3.969 4.010 4.012 4.042 4.082 4.104 4.115 + 4.145 4.165 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.771 4.802 4.818 + 4.830 4.846 4.904 4.939 5.011 5.040 5.059 5.143 + 5.213 5.271 5.300 5.324 5.347 5.372 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.882 + 5.976 6.076 6.126 6.738 12.148 12.875 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329646 0.000000 + 2 C -0.101151 0.000000 + 3 N -0.414849 0.000000 + 4 H 0.102111 0.000000 + 5 H 0.120609 0.000000 + 6 H 0.097463 0.000000 + 7 H 0.105657 0.000000 + 8 H 0.085416 0.000000 + 9 H 0.165108 0.000000 + 10 H 0.169284 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0366 Y 0.2687 Z 1.2682 + Tot 1.2969 + Quadrupole Moments (Debye-Ang) + XX -19.7908 XY -0.3022 YY -20.1162 + XZ -1.8748 YZ -1.3742 ZZ -22.0877 + Octopole Moments (Debye-Ang^2) + XXX -11.3589 XXY 2.7574 XYY -2.6724 + YYY 1.8500 XXZ 4.0283 XYZ 1.4266 + YYZ 2.5115 XZZ -0.3467 YZZ 1.6300 + ZZZ 4.9182 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.3902 XXXY -1.1003 XXYY -39.1588 + XYYY 0.1974 YYYY -60.8192 XXXZ -1.1359 + XXYZ -2.5692 XYYZ -0.2448 YYYZ -5.9056 + XXZZ -39.0835 XYZZ -2.0143 YYZZ -16.8502 + XZZZ -0.0435 YZZZ -3.1759 ZZZZ -40.8937 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002875 -0.0003514 -0.0002446 0.0000387 0.0000225 -0.0000280 + 2 0.0001364 0.0004130 0.0004245 -0.0000515 -0.0000061 -0.0000469 + 3 0.0001388 0.0011128 -0.0017369 -0.0000603 -0.0000444 -0.0000563 + 7 8 9 10 + 1 0.0007013 -0.0000515 0.0000195 0.0001810 + 2 -0.0004424 0.0000387 0.0000433 -0.0005091 + 3 -0.0006321 0.0000784 -0.0000268 0.0012268 + Max gradient component = 1.737E-03 + RMS gradient = 5.107E-04 + Gradient time: CPU 6.10 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2904933976 -0.2381476585 -0.1608314682 + 2 C -0.0205638908 0.4863393368 0.0863499384 + 3 N -1.1436894864 -0.4061557424 -0.2062651500 + 4 H 2.1399156738 0.4275360409 -0.0168576506 + 5 H 1.3174068057 -0.6280956684 -1.1773423963 + 6 H 1.4029801584 -1.0784369720 0.5263191119 + 7 H -0.0859550770 1.3396382232 -0.5899642544 + 8 H -0.0314886581 0.8824204910 1.1089734877 + 9 H -1.0497493935 -1.2539507258 0.3421436743 + 10 H -2.0153526766 0.0172502080 0.0878324478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152537341 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002275 0.015714 0.070571 0.077170 0.083076 0.083874 + 0.098785 0.134773 0.159750 0.159994 0.161897 0.165358 + 0.168588 0.234221 0.335419 0.342125 0.346935 0.347413 + 0.349171 0.349928 0.389367 0.454915 0.465984 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000142 + Step Taken. Stepsize is 0.017006 + + Maximum Tolerance Cnvgd? + Gradient 0.000203 0.000300 YES + Displacement 0.011352 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015401 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2206296963 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518514 + N ( 3) 2.440456 1.463797 + H ( 4) 1.088740 2.163708 3.392996 + H ( 5) 1.089042 2.151846 2.657483 1.771516 + H ( 6) 1.091312 2.160904 2.731591 1.762477 1.764310 + H ( 7) 2.137035 1.090770 2.076514 2.474238 2.484689 3.051086 + H ( 8) 2.148408 1.096630 2.151180 2.485328 3.054232 2.500351 + H ( 9) 2.600932 2.038013 1.014053 3.623006 2.886065 2.463722 + H ( 10) 3.325351 2.049195 1.012707 4.176737 3.624697 3.615138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760662 + H ( 9) 2.919493 2.488057 + H ( 10) 2.435101 2.393953 1.616480 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924365739 3.50E-02 + 2 -134.9351046661 1.34E-02 + 3 -135.0997103130 4.02E-03 + 4 -135.1211868102 2.94E-03 + 5 -135.1522423051 2.79E-04 + 6 -135.1525200114 6.55E-05 + 7 -135.1525374550 1.31E-05 + 8 -135.1525381928 2.16E-06 + 9 -135.1525382116 7.76E-07 + 10 -135.1525382141 2.25E-07 + 11 -135.1525382144 3.18E-08 + 12 -135.1525382143 5.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.47 s wall 25.62 s + SCF energy in the final basis set = -135.1525382143 + Total energy in the final basis set = -135.1525382143 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329463 0.000000 + 2 C -0.101134 0.000000 + 3 N -0.414855 0.000000 + 4 H 0.102058 0.000000 + 5 H 0.120655 0.000000 + 6 H 0.097305 0.000000 + 7 H 0.105699 0.000000 + 8 H 0.085340 0.000000 + 9 H 0.165078 0.000000 + 10 H 0.169316 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0378 Y 0.2702 Z 1.2668 + Tot 1.2959 + Quadrupole Moments (Debye-Ang) + XX -19.7903 XY -0.3036 YY -20.1215 + XZ -1.8715 YZ -1.3778 ZZ -22.0803 + Octopole Moments (Debye-Ang^2) + XXX -11.3710 XXY 2.7609 XYY -2.6696 + YYY 1.8532 XXZ 4.0250 XYZ 1.4339 + YYZ 2.5179 XZZ -0.3521 YZZ 1.6345 + ZZZ 4.8948 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4027 XXXY -1.1096 XXYY -39.1694 + XYYY 0.1832 YYYY -60.8402 XXXZ -1.0812 + XXYZ -2.5587 XYYZ -0.2337 YYYZ -5.8976 + XXZZ -39.0718 XYZZ -2.0084 YYZZ -16.8477 + XZZZ -0.0076 YZZZ -3.1601 ZZZZ -40.8661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001393 -0.0006395 -0.0001054 0.0000242 0.0000082 -0.0000263 + 2 0.0000694 0.0004948 0.0005239 -0.0000460 0.0000140 -0.0000564 + 3 0.0000661 0.0012270 -0.0017026 -0.0000198 -0.0000418 -0.0000615 + 7 8 9 10 + 1 0.0007206 0.0000025 -0.0000041 0.0001590 + 2 -0.0005165 0.0000094 0.0000267 -0.0005193 + 3 -0.0007124 0.0000562 -0.0000383 0.0012271 + Max gradient component = 1.703E-03 + RMS gradient = 5.318E-04 + Gradient time: CPU 6.03 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152538214 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002519 0.015728 0.059561 0.075975 0.082885 0.083769 + 0.099332 0.133912 0.157466 0.159837 0.160004 0.163382 + 0.165723 0.234210 0.330607 0.341957 0.346345 0.347053 + 0.348868 0.349618 0.357024 0.454721 0.459162 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002166 + + Maximum Tolerance Cnvgd? + Gradient 0.000087 0.000300 YES + Displacement 0.000976 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518514 + N ( 3) 2.440456 1.463797 + H ( 4) 1.088740 2.163708 3.392996 + H ( 5) 1.089042 2.151846 2.657483 1.771516 + H ( 6) 1.091312 2.160904 2.731591 1.762477 1.764310 + H ( 7) 2.137035 1.090770 2.076514 2.474238 2.484689 3.051086 + H ( 8) 2.148408 1.096630 2.151180 2.485328 3.054232 2.500351 + H ( 9) 2.600932 2.038013 1.014053 3.623006 2.886065 2.463722 + H ( 10) 3.325351 2.049195 1.012707 4.176737 3.624697 3.615138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760662 + H ( 9) 2.919493 2.488057 + H ( 10) 2.435101 2.393953 1.616480 + + Final energy is -135.152538214258 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090770 +H 1 1.096630 2 107.203035 +N 1 1.463797 2 107.861128 3 -122.618975 0 +H 4 1.012707 1 110.348084 2 70.000009 0 +H 4 1.014053 1 109.326260 2 -174.039236 0 +C 1 1.518514 2 108.867367 3 118.266360 0 +H 7 1.088740 1 111.101029 2 -58.443963 0 +H 7 1.089042 1 110.135191 2 62.266122 0 +H 7 1.091312 1 110.720806 2 -178.313781 0 +$end + +PES scan, value: -70.0000 energy: -135.1525382143 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518514 + N ( 3) 2.440456 1.463797 + H ( 4) 1.088740 2.163708 3.392996 + H ( 5) 1.089042 2.151846 2.657483 1.771516 + H ( 6) 1.091312 2.160904 2.731591 1.762477 1.764310 + H ( 7) 2.137035 1.090770 2.076514 2.474238 2.484689 3.051086 + H ( 8) 2.148408 1.096630 2.151180 2.485328 3.054232 2.500351 + H ( 9) 2.600932 2.038013 1.014053 3.623006 2.886065 2.463722 + H ( 10) 3.325351 2.049195 1.012707 4.176737 3.624697 3.615138 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760662 + H ( 9) 2.919493 2.488057 + H ( 10) 2.435101 2.393953 1.616480 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924365705 3.50E-02 + 2 -134.9351046628 1.34E-02 + 3 -135.0997103097 4.02E-03 + 4 -135.1211868068 2.94E-03 + 5 -135.1522423018 2.79E-04 + 6 -135.1525200081 6.55E-05 + 7 -135.1525374517 1.31E-05 + 8 -135.1525381895 2.16E-06 + 9 -135.1525382083 7.76E-07 + 10 -135.1525382108 2.25E-07 + 11 -135.1525382111 3.18E-08 + 12 -135.1525382109 5.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 24.36 s + SCF energy in the final basis set = -135.1525382109 + Total energy in the final basis set = -135.1525382109 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.522 -0.984 -0.825 -0.687 -0.556 -0.534 + -0.491 -0.431 -0.420 -0.407 -0.305 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.147 0.162 0.175 0.221 + 0.246 0.296 0.309 0.349 0.369 0.382 0.440 0.460 + 0.470 0.496 0.503 0.507 0.526 0.536 0.551 0.583 + 0.591 0.619 0.642 0.684 0.730 0.799 0.840 0.854 + 0.890 0.946 0.973 1.005 1.013 1.062 1.095 1.104 + 1.119 1.163 1.175 1.192 1.209 1.222 1.255 1.267 + 1.325 1.340 1.375 1.382 1.406 1.427 1.470 1.530 + 1.548 1.570 1.608 1.666 1.677 1.731 1.818 1.866 + 2.230 2.301 2.324 2.353 2.410 2.436 2.483 2.545 + 2.572 2.635 2.671 2.754 2.805 2.813 2.836 2.848 + 2.894 2.900 2.959 2.970 2.988 3.020 3.063 3.077 + 3.089 3.112 3.140 3.160 3.217 3.257 3.288 3.311 + 3.343 3.367 3.382 3.400 3.421 3.445 3.473 3.492 + 3.498 3.506 3.540 3.605 3.651 3.678 3.731 3.754 + 3.767 3.800 3.803 3.834 3.837 3.862 3.893 3.928 + 3.956 3.968 4.010 4.011 4.042 4.081 4.104 4.115 + 4.145 4.166 4.193 4.258 4.282 4.315 4.328 4.360 + 4.425 4.465 4.509 4.645 4.698 4.770 4.802 4.818 + 4.830 4.845 4.904 4.939 5.011 5.040 5.059 5.142 + 5.214 5.271 5.299 5.324 5.346 5.373 5.391 5.476 + 5.492 5.547 5.643 5.740 5.792 5.802 5.840 5.881 + 5.977 6.076 6.127 6.738 12.148 12.878 13.450 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329463 0.000000 + 2 C -0.101134 0.000000 + 3 N -0.414855 0.000000 + 4 H 0.102058 0.000000 + 5 H 0.120655 0.000000 + 6 H 0.097305 0.000000 + 7 H 0.105699 0.000000 + 8 H 0.085340 0.000000 + 9 H 0.165078 0.000000 + 10 H 0.169316 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0378 Y 0.2702 Z 1.2668 + Tot 1.2959 + Quadrupole Moments (Debye-Ang) + XX -19.7903 XY -0.3036 YY -20.1215 + XZ -1.8715 YZ -1.3778 ZZ -22.0803 + Octopole Moments (Debye-Ang^2) + XXX -11.3710 XXY 2.7609 XYY -2.6696 + YYY 1.8532 XXZ 4.0250 XYZ 1.4339 + YYZ 2.5179 XZZ -0.3521 YZZ 1.6345 + ZZZ 4.8948 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4027 XXXY -1.1096 XXYY -39.1694 + XYYY 0.1832 YYYY -60.8402 XXXZ -1.0812 + XXYZ -2.5587 XYYZ -0.2337 YYYZ -5.8976 + XXZZ -39.0718 XYZZ -2.0084 YYZZ -16.8477 + XZZZ -0.0076 YZZZ -3.1601 ZZZZ -40.8661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001393 -0.0006395 -0.0001054 0.0000242 0.0000082 -0.0000263 + 2 0.0000694 0.0004948 0.0005239 -0.0000460 0.0000140 -0.0000564 + 3 0.0000661 0.0012270 -0.0017026 -0.0000198 -0.0000418 -0.0000615 + 7 8 9 10 + 1 0.0007206 0.0000025 -0.0000041 0.0001590 + 2 -0.0005165 0.0000094 0.0000267 -0.0005193 + 3 -0.0007124 0.0000562 -0.0000383 0.0012271 + Max gradient component = 1.703E-03 + RMS gradient = 5.318E-04 + Gradient time: CPU 6.12 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2906229180 -0.2381694287 -0.1610926806 + 2 C -0.0208242055 0.4863611780 0.0859818968 + 3 N -1.1436180055 -0.4066189921 -0.2049154746 + 4 H 2.1397996002 0.4269109928 -0.0130360430 + 5 H 1.3193480366 -0.6248452287 -1.1787705879 + 6 H 1.4012585201 -1.0806808722 0.5236667309 + 7 H -0.0864215854 1.3381646050 -0.5921829290 + 8 H -0.0307671804 0.8839193396 1.1079628097 + 9 H -1.0498558206 -1.2536610475 0.3446580981 + 10 H -2.0155454243 0.0170169867 0.0880859200 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152538211 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -70.000 -60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057541 0.073591 0.080270 0.083053 + 0.083748 0.099356 0.133192 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218903 0.305102 0.340576 0.346615 + 0.347238 0.349236 0.349587 0.364931 0.453006 0.455223 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01526746 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01475338 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171950 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.208564 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3096136193 -0.2435121033 -0.1651794186 + 2 C -0.0064526569 0.4733058836 0.0810359676 + 3 N -1.1473358009 -0.4058350262 -0.1795827588 + 4 H 2.1544100033 0.4280107225 -0.0212330071 + 5 H 1.3391641055 -0.6342308934 -1.1812626279 + 6 H 1.4271072444 -1.0823067599 0.5229937575 + 7 H -0.1456172331 1.3463991723 -0.5577817527 + 8 H -0.0247848143 0.8800388748 1.0992278325 + 9 H -1.0750925572 -1.2593414608 0.3632183250 + 10 H -2.0270150569 0.0458691233 0.0389214230 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0236121954 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518710 + N ( 3) 2.462348 1.463703 + H ( 4) 1.088735 2.163756 3.409091 + H ( 5) 1.089018 2.151911 2.690392 1.771624 + H ( 6) 1.091313 2.161100 2.752996 1.762445 1.764368 + H ( 7) 2.190811 1.090755 2.053485 2.534057 2.552685 3.088713 + H ( 8) 2.154463 1.096578 2.132827 2.491717 3.058432 2.508154 + H ( 9) 2.645361 2.055161 1.014064 3.663966 2.933397 2.513538 + H ( 10) 3.355367 2.065708 1.012727 4.199282 3.644523 3.665797 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725623 + H ( 9) 2.915827 2.494355 + H ( 10) 2.363703 2.414335 1.647695 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0852523537 3.49E-02 + 2 -134.9348123468 1.34E-02 + 3 -135.0991379462 4.01E-03 + 4 -135.1204671105 2.94E-03 + 5 -135.1514291237 2.75E-04 + 6 -135.1516981120 6.48E-05 + 7 -135.1517152812 1.30E-05 + 8 -135.1517160048 2.23E-06 + 9 -135.1517160245 8.36E-07 + 10 -135.1517160274 2.15E-07 + 11 -135.1517160277 3.11E-08 + 12 -135.1517160276 5.02E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.17 s + SCF energy in the final basis set = -135.1517160276 + Total energy in the final basis set = -135.1517160276 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.824 -0.689 -0.559 -0.531 + -0.490 -0.431 -0.424 -0.409 -0.298 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.148 0.163 0.173 0.223 + 0.247 0.295 0.307 0.349 0.371 0.380 0.439 0.461 + 0.475 0.495 0.506 0.511 0.524 0.534 0.551 0.584 + 0.590 0.620 0.643 0.692 0.734 0.788 0.841 0.849 + 0.892 0.947 0.972 1.011 1.019 1.050 1.095 1.103 + 1.116 1.151 1.173 1.193 1.210 1.219 1.258 1.269 + 1.327 1.343 1.378 1.385 1.409 1.429 1.462 1.532 + 1.556 1.571 1.614 1.657 1.686 1.732 1.828 1.863 + 2.230 2.290 2.324 2.339 2.410 2.433 2.493 2.534 + 2.568 2.641 2.677 2.748 2.805 2.812 2.832 2.848 + 2.888 2.912 2.957 2.980 2.987 3.026 3.062 3.073 + 3.086 3.115 3.138 3.158 3.217 3.265 3.275 3.313 + 3.335 3.355 3.388 3.410 3.420 3.436 3.472 3.490 + 3.508 3.514 3.549 3.604 3.630 3.669 3.740 3.753 + 3.763 3.792 3.797 3.827 3.839 3.879 3.899 3.929 + 3.958 3.974 4.011 4.026 4.046 4.079 4.100 4.123 + 4.145 4.157 4.199 4.258 4.283 4.308 4.330 4.362 + 4.410 4.425 4.499 4.643 4.688 4.767 4.795 4.813 + 4.838 4.876 4.910 4.950 5.014 5.036 5.057 5.145 + 5.218 5.272 5.294 5.313 5.321 5.348 5.387 5.461 + 5.481 5.514 5.668 5.740 5.792 5.807 5.859 5.893 + 5.975 6.096 6.133 6.708 12.129 12.876 13.435 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.981 -0.824 -0.689 -0.559 -0.531 + -0.490 -0.431 -0.424 -0.409 -0.298 + -- Virtual -- + 0.068 0.102 0.110 0.134 0.148 0.163 0.173 0.223 + 0.247 0.295 0.307 0.349 0.371 0.380 0.439 0.461 + 0.475 0.495 0.506 0.511 0.524 0.534 0.551 0.584 + 0.590 0.620 0.643 0.692 0.734 0.788 0.841 0.849 + 0.892 0.947 0.972 1.011 1.019 1.050 1.095 1.103 + 1.116 1.151 1.173 1.193 1.210 1.219 1.258 1.269 + 1.327 1.343 1.378 1.385 1.409 1.429 1.462 1.532 + 1.556 1.571 1.614 1.657 1.686 1.732 1.828 1.863 + 2.230 2.290 2.324 2.339 2.410 2.433 2.493 2.534 + 2.568 2.641 2.677 2.748 2.805 2.812 2.832 2.848 + 2.888 2.912 2.957 2.980 2.987 3.026 3.062 3.073 + 3.086 3.115 3.138 3.158 3.217 3.265 3.275 3.313 + 3.335 3.355 3.388 3.410 3.420 3.436 3.472 3.490 + 3.508 3.514 3.549 3.604 3.630 3.669 3.740 3.753 + 3.763 3.792 3.797 3.827 3.839 3.879 3.899 3.929 + 3.958 3.974 4.011 4.026 4.046 4.079 4.100 4.123 + 4.145 4.157 4.199 4.258 4.283 4.308 4.330 4.362 + 4.410 4.425 4.499 4.643 4.688 4.767 4.795 4.813 + 4.838 4.876 4.910 4.950 5.014 5.036 5.057 5.145 + 5.218 5.272 5.294 5.313 5.321 5.348 5.387 5.461 + 5.481 5.514 5.668 5.740 5.792 5.807 5.859 5.893 + 5.975 6.096 6.133 6.708 12.129 12.876 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326848 0.000000 + 2 C -0.100411 0.000000 + 3 N -0.430286 0.000000 + 4 H 0.102553 0.000000 + 5 H 0.119249 0.000000 + 6 H 0.099897 0.000000 + 7 H 0.107079 0.000000 + 8 H 0.083775 0.000000 + 9 H 0.169391 0.000000 + 10 H 0.175603 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0734 Y 0.2816 Z 1.1674 + Tot 1.2031 + Quadrupole Moments (Debye-Ang) + XX -19.5454 XY -0.4536 YY -20.0223 + XZ -1.6300 YZ -1.4057 ZZ -22.1664 + Octopole Moments (Debye-Ang^2) + XXX -12.0190 XXY 2.9312 XYY -2.9625 + YYY 2.0942 XXZ 3.5277 XYZ 1.4778 + YYZ 2.5259 XZZ -0.5309 YZZ 1.5583 + ZZZ 4.5061 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.9992 XXXY -1.0330 XXYY -39.3542 + XYYY 0.3917 YYYY -60.2307 XXXZ 0.2984 + XXYZ -2.6313 XYYZ -0.0602 YYYZ -5.8332 + XXZZ -39.4753 XYZZ -1.9332 YYZZ -16.8178 + XZZZ 0.6093 YZZZ -3.0083 ZZZZ -40.5674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027320 0.0103429 -0.0041176 0.0002989 -0.0002770 0.0006800 + 2 -0.0022588 -0.0038460 0.0046968 -0.0001079 0.0001943 -0.0005634 + 3 0.0032614 -0.0070556 0.0045012 -0.0000737 0.0000096 -0.0001342 + 7 8 9 10 + 1 -0.0064387 -0.0031505 0.0021235 -0.0021935 + 2 0.0014303 0.0017108 -0.0028613 0.0016052 + 3 0.0043508 -0.0022691 -0.0009529 -0.0016374 + Max gradient component = 1.034E-02 + RMS gradient = 3.460E-03 + Gradient time: CPU 6.00 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3096136193 -0.2435121033 -0.1651794186 + 2 C -0.0064526569 0.4733058836 0.0810359676 + 3 N -1.1473358009 -0.4058350262 -0.1795827588 + 4 H 2.1544100033 0.4280107225 -0.0212330071 + 5 H 1.3391641055 -0.6342308934 -1.1812626279 + 6 H 1.4271072444 -1.0823067599 0.5229937575 + 7 H -0.1456172331 1.3463991723 -0.5577817527 + 8 H -0.0247848143 0.8800388748 1.0992278325 + 9 H -1.0750925572 -1.2593414608 0.3632183250 + 10 H -2.0270150569 0.0458691233 0.0389214230 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151716028 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.148 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.961632 0.045000 0.062908 0.073688 0.081942 0.083173 + 0.083750 0.116779 0.136326 0.159997 0.162144 0.226217 + 0.312066 0.341748 0.346692 0.347486 0.349246 0.349611 + 0.365307 0.453795 0.458935 1.044468 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003581 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079607 + Step Taken. Stepsize is 0.080103 + + Maximum Tolerance Cnvgd? + Gradient 0.006404 0.000300 NO + Displacement 0.041914 0.001200 NO + Energy change 0.000822 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.086846 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3009129547 -0.2397938395 -0.1677264533 + 2 C -0.0093270907 0.4753574584 0.0871948490 + 3 N -1.1391693160 -0.4150585651 -0.1779376439 + 4 H 2.1464249447 0.4304004136 -0.0232557006 + 5 H 1.3281265994 -0.6283892667 -1.1848000476 + 6 H 1.4157468369 -1.0795022428 0.5191095243 + 7 H -0.1245167171 1.3477083478 -0.5583905674 + 8 H -0.0164664811 0.8790210206 1.1083894142 + 9 H -1.0755075635 -1.2576703998 0.3795976067 + 10 H -2.0222273143 0.0363246061 0.0181767592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1817675146 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514317 + N ( 3) 2.446390 1.462764 + H ( 4) 1.088542 2.159048 3.396153 + H ( 5) 1.089122 2.150584 2.673356 1.771957 + H ( 6) 1.090890 2.152899 2.730377 1.762911 1.764791 + H ( 7) 2.169016 1.091350 2.069206 2.506990 2.531309 3.069979 + H ( 8) 2.148420 1.098105 2.142368 2.481931 3.055967 2.496858 + H ( 9) 2.642539 2.055633 1.012370 3.659607 2.936119 2.501511 + H ( 10) 3.339770 2.061378 1.010940 4.187442 3.621308 3.649064 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.734791 + H ( 9) 2.927833 2.493623 + H ( 10) 2.377701 2.433470 1.643571 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000034 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0940428636 3.50E-02 + 2 -134.9358463941 1.34E-02 + 3 -135.0995996201 4.02E-03 + 4 -135.1209473714 2.94E-03 + 5 -135.1519869090 2.72E-04 + 6 -135.1522498518 6.51E-05 + 7 -135.1522670986 1.31E-05 + 8 -135.1522678289 2.15E-06 + 9 -135.1522678475 7.95E-07 + 10 -135.1522678502 2.18E-07 + 11 -135.1522678505 3.14E-08 + 12 -135.1522678504 5.03E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 26.57 s + SCF energy in the final basis set = -135.1522678504 + Total energy in the final basis set = -135.1522678504 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.982 -0.824 -0.688 -0.560 -0.532 + -0.491 -0.430 -0.423 -0.408 -0.299 + -- Virtual -- + 0.068 0.103 0.109 0.133 0.148 0.163 0.174 0.223 + 0.247 0.295 0.308 0.350 0.371 0.381 0.441 0.461 + 0.474 0.496 0.506 0.512 0.524 0.535 0.552 0.584 + 0.590 0.620 0.643 0.691 0.738 0.789 0.844 0.849 + 0.891 0.948 0.972 1.010 1.018 1.049 1.097 1.106 + 1.120 1.156 1.175 1.195 1.211 1.216 1.258 1.262 + 1.327 1.341 1.381 1.384 1.410 1.429 1.467 1.532 + 1.553 1.569 1.612 1.660 1.687 1.732 1.827 1.868 + 2.232 2.294 2.325 2.345 2.415 2.437 2.491 2.538 + 2.569 2.640 2.676 2.754 2.806 2.814 2.834 2.851 + 2.888 2.912 2.957 2.983 2.987 3.024 3.066 3.074 + 3.086 3.112 3.138 3.159 3.217 3.263 3.282 3.313 + 3.336 3.357 3.388 3.408 3.421 3.437 3.472 3.491 + 3.510 3.516 3.548 3.610 3.637 3.670 3.742 3.758 + 3.764 3.800 3.804 3.830 3.837 3.886 3.898 3.930 + 3.960 3.971 4.011 4.019 4.043 4.079 4.104 4.126 + 4.148 4.163 4.201 4.261 4.284 4.312 4.335 4.363 + 4.413 4.428 4.502 4.638 4.688 4.766 4.798 4.818 + 4.836 4.870 4.913 4.946 5.011 5.038 5.057 5.143 + 5.222 5.275 5.297 5.319 5.338 5.359 5.395 5.468 + 5.484 5.522 5.671 5.744 5.793 5.807 5.862 5.895 + 5.976 6.099 6.133 6.715 12.143 12.913 13.469 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.982 -0.824 -0.688 -0.560 -0.532 + -0.491 -0.430 -0.423 -0.408 -0.299 + -- Virtual -- + 0.068 0.103 0.109 0.133 0.148 0.163 0.174 0.223 + 0.247 0.295 0.308 0.350 0.371 0.381 0.441 0.461 + 0.474 0.496 0.506 0.512 0.524 0.535 0.552 0.584 + 0.590 0.620 0.643 0.691 0.738 0.789 0.844 0.849 + 0.891 0.948 0.972 1.010 1.018 1.049 1.097 1.106 + 1.120 1.156 1.175 1.195 1.211 1.216 1.258 1.262 + 1.327 1.341 1.381 1.384 1.410 1.429 1.467 1.532 + 1.553 1.569 1.612 1.660 1.687 1.732 1.827 1.868 + 2.232 2.294 2.325 2.345 2.415 2.437 2.491 2.538 + 2.569 2.640 2.676 2.754 2.806 2.814 2.834 2.851 + 2.888 2.912 2.957 2.983 2.987 3.024 3.066 3.074 + 3.086 3.112 3.138 3.159 3.217 3.263 3.282 3.313 + 3.336 3.357 3.388 3.408 3.421 3.437 3.472 3.491 + 3.510 3.516 3.548 3.610 3.637 3.670 3.742 3.758 + 3.764 3.800 3.804 3.830 3.837 3.886 3.898 3.930 + 3.960 3.971 4.011 4.019 4.043 4.079 4.104 4.126 + 4.148 4.163 4.201 4.261 4.284 4.312 4.335 4.363 + 4.413 4.428 4.502 4.638 4.688 4.766 4.798 4.818 + 4.836 4.870 4.913 4.946 5.011 5.038 5.057 5.143 + 5.222 5.275 5.297 5.319 5.338 5.359 5.395 5.468 + 5.484 5.522 5.671 5.744 5.793 5.807 5.862 5.895 + 5.976 6.099 6.133 6.715 12.143 12.913 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326331 0.000000 + 2 C -0.099548 0.000000 + 3 N -0.428012 0.000000 + 4 H 0.101192 0.000000 + 5 H 0.119189 0.000000 + 6 H 0.098965 0.000000 + 7 H 0.106172 0.000000 + 8 H 0.083718 0.000000 + 9 H 0.169817 0.000000 + 10 H 0.174838 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1113 Y 0.2998 Z 1.1558 + Tot 1.1992 + Quadrupole Moments (Debye-Ang) + XX -19.5598 XY -0.3854 YY -20.0624 + XZ -1.5783 YZ -1.4578 ZZ -22.1111 + Octopole Moments (Debye-Ang^2) + XXX -12.2183 XXY 2.8834 XYY -2.9099 + YYY 2.1882 XXZ 3.3280 XYZ 1.5207 + YYZ 2.5411 XZZ -0.5673 YZZ 1.5818 + ZZZ 4.4349 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4091 XXXY -1.2419 XXYY -39.1473 + XYYY 0.1133 YYYY -60.5160 XXXZ 0.6870 + XXYZ -2.6715 XYYZ -0.1272 YYYZ -5.9815 + XXZZ -39.1256 XYZZ -1.9925 YYZZ -16.8537 + XZZZ 0.7155 YZZZ -3.0809 ZZZZ -40.6670 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001751 0.0076074 -0.0034790 -0.0001786 -0.0000294 -0.0001380 + 2 -0.0008925 -0.0030606 0.0010704 0.0000373 0.0000660 -0.0000137 + 3 0.0021827 -0.0055592 0.0050398 -0.0001329 -0.0001355 -0.0000563 + 7 8 9 10 + 1 -0.0029920 -0.0016288 0.0013021 -0.0002886 + 2 0.0018738 0.0016611 -0.0018849 0.0011431 + 3 0.0030663 -0.0010142 -0.0016114 -0.0017792 + Max gradient component = 7.607E-03 + RMS gradient = 2.471E-03 + Gradient time: CPU 6.07 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3009129547 -0.2397938395 -0.1677264533 + 2 C -0.0093270907 0.4753574584 0.0871948490 + 3 N -1.1391693160 -0.4150585651 -0.1779376439 + 4 H 2.1464249447 0.4304004136 -0.0232557006 + 5 H 1.3281265994 -0.6283892667 -1.1848000476 + 6 H 1.4157468369 -1.0795022428 0.5191095243 + 7 H -0.1245167171 1.3477083478 -0.5583905674 + 8 H -0.0164664811 0.8790210206 1.1083894142 + 9 H -1.0755075635 -1.2576703998 0.3795976067 + 10 H -2.0222273143 0.0363246061 0.0181767592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152267850 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951501 0.034511 0.045009 0.073277 0.078817 0.083103 + 0.083747 0.102947 0.133236 0.159895 0.160000 0.168063 + 0.232473 0.332824 0.343249 0.346860 0.348685 0.349370 + 0.351898 0.371912 0.452890 0.462997 1.060248 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00060862 + Step Taken. Stepsize is 0.128511 + + Maximum Tolerance Cnvgd? + Gradient 0.002764 0.000300 NO + Displacement 0.061834 0.001200 NO + Energy change -0.000552 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.123176 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2965906559 -0.2351849823 -0.1709019355 + 2 C -0.0164017084 0.4736902386 0.0974538790 + 3 N -1.1330496144 -0.4233268592 -0.1791408534 + 4 H 2.1426859104 0.4344798008 -0.0251128141 + 5 H 1.3193209695 -0.6164739549 -1.1905875570 + 6 H 1.4189020781 -1.0803291262 0.5082476656 + 7 H -0.1045768362 1.3391493556 -0.5614049282 + 8 H -0.0127755447 0.8685834543 1.1230487615 + 9 H -1.0850727709 -1.2405027453 0.4136217714 + 10 H -2.0216262863 0.0283123514 -0.0148662488 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2781521538 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516070 + N ( 3) 2.436928 1.458783 + H ( 4) 1.088845 2.162919 3.389690 + H ( 5) 1.088879 2.152130 2.659784 1.772220 + H ( 6) 1.091088 2.154954 2.723346 1.761528 1.763836 + H ( 7) 2.143430 1.091279 2.076103 2.481174 2.499564 3.052707 + H ( 8) 2.146405 1.098999 2.149359 2.480471 3.054961 2.495184 + H ( 9) 2.650406 2.044622 1.010666 3.662851 2.957027 2.510876 + H ( 10) 3.332318 2.057159 1.010214 4.184086 3.600000 3.652392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751355 + H ( 9) 2.926885 2.470092 + H ( 10) 2.385807 2.456906 1.634205 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0998739198 3.50E-02 + 2 -134.9361753364 1.34E-02 + 3 -135.0998139624 4.02E-03 + 4 -135.1212668863 2.94E-03 + 5 -135.1523464146 2.70E-04 + 6 -135.1526054350 6.51E-05 + 7 -135.1526226746 1.32E-05 + 8 -135.1526234201 2.07E-06 + 9 -135.1526234377 7.59E-07 + 10 -135.1526234402 2.20E-07 + 11 -135.1526234405 3.17E-08 + 12 -135.1526234404 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 26.30 s + SCF energy in the final basis set = -135.1526234404 + Total energy in the final basis set = -135.1526234404 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.687 -0.561 -0.533 + -0.491 -0.429 -0.424 -0.405 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.164 0.174 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.473 0.496 0.506 0.512 0.524 0.536 0.551 0.584 + 0.589 0.620 0.643 0.688 0.744 0.788 0.848 0.850 + 0.891 0.948 0.971 1.009 1.016 1.047 1.097 1.111 + 1.122 1.161 1.176 1.197 1.210 1.216 1.258 1.263 + 1.326 1.339 1.381 1.386 1.411 1.427 1.472 1.531 + 1.551 1.568 1.610 1.665 1.685 1.731 1.824 1.871 + 2.233 2.297 2.324 2.350 2.421 2.440 2.487 2.540 + 2.572 2.637 2.673 2.761 2.806 2.818 2.836 2.854 + 2.891 2.911 2.958 2.979 2.985 3.020 3.070 3.073 + 3.088 3.111 3.139 3.160 3.215 3.261 3.289 3.315 + 3.335 3.358 3.386 3.406 3.423 3.440 3.472 3.490 + 3.510 3.517 3.543 3.614 3.644 3.671 3.741 3.759 + 3.765 3.799 3.811 3.828 3.840 3.893 3.895 3.930 + 3.963 3.969 4.006 4.009 4.039 4.080 4.107 4.124 + 4.154 4.170 4.203 4.261 4.284 4.315 4.337 4.361 + 4.423 4.428 4.506 4.637 4.693 4.763 4.798 4.823 + 4.831 4.863 4.911 4.947 5.011 5.043 5.053 5.142 + 5.218 5.276 5.299 5.321 5.347 5.376 5.396 5.474 + 5.489 5.534 5.668 5.745 5.799 5.809 5.860 5.897 + 5.977 6.098 6.135 6.726 12.152 12.963 13.459 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.687 -0.561 -0.533 + -0.491 -0.429 -0.424 -0.405 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.164 0.174 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.473 0.496 0.506 0.512 0.524 0.536 0.551 0.584 + 0.589 0.620 0.643 0.688 0.744 0.788 0.848 0.850 + 0.891 0.948 0.971 1.009 1.016 1.047 1.097 1.111 + 1.122 1.161 1.176 1.197 1.210 1.216 1.258 1.263 + 1.326 1.339 1.381 1.386 1.411 1.427 1.472 1.531 + 1.551 1.568 1.610 1.665 1.685 1.731 1.824 1.871 + 2.233 2.297 2.324 2.350 2.421 2.440 2.487 2.540 + 2.572 2.637 2.673 2.761 2.806 2.818 2.836 2.854 + 2.891 2.911 2.958 2.979 2.985 3.020 3.070 3.073 + 3.088 3.111 3.139 3.160 3.215 3.261 3.289 3.315 + 3.335 3.358 3.386 3.406 3.423 3.440 3.472 3.490 + 3.510 3.517 3.543 3.614 3.644 3.671 3.741 3.759 + 3.765 3.799 3.811 3.828 3.840 3.893 3.895 3.930 + 3.963 3.969 4.006 4.009 4.039 4.080 4.107 4.124 + 4.154 4.170 4.203 4.261 4.284 4.315 4.337 4.361 + 4.423 4.428 4.506 4.637 4.693 4.763 4.798 4.823 + 4.831 4.863 4.911 4.947 5.011 5.043 5.053 5.142 + 5.218 5.276 5.299 5.321 5.347 5.376 5.396 5.474 + 5.489 5.534 5.668 5.745 5.799 5.809 5.860 5.897 + 5.977 6.098 6.135 6.726 12.152 12.963 13.459 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326070 0.000000 + 2 C -0.101121 0.000000 + 3 N -0.422823 0.000000 + 4 H 0.100096 0.000000 + 5 H 0.119289 0.000000 + 6 H 0.098171 0.000000 + 7 H 0.105664 0.000000 + 8 H 0.084082 0.000000 + 9 H 0.168947 0.000000 + 10 H 0.173763 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1671 Y 0.3345 Z 1.1544 + Tot 1.2135 + Quadrupole Moments (Debye-Ang) + XX -19.5263 XY -0.3400 YY -20.2107 + XZ -1.5217 YZ -1.5488 ZZ -22.0069 + Octopole Moments (Debye-Ang^2) + XXX -12.4642 XXY 2.8312 XYY -2.7828 + YYY 2.3967 XXZ 3.1044 XYZ 1.6046 + YYZ 2.5806 XZZ -0.6618 YZZ 1.6125 + ZZZ 4.3865 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.5346 XXXY -1.3973 XXYY -39.0753 + XYYY -0.2269 YYYY -60.7259 XXXZ 1.2237 + XXYZ -2.7807 XYYZ -0.2164 YYYZ -6.1638 + XXZZ -38.9264 XYZZ -1.9861 YYZZ -16.8232 + XZZZ 0.8012 YZZZ -3.1903 ZZZZ -40.8645 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011319 0.0006564 -0.0013627 0.0000653 0.0001903 -0.0002759 + 2 0.0005119 -0.0025934 0.0000026 -0.0001454 -0.0000691 0.0001728 + 3 0.0003030 -0.0022115 0.0041454 -0.0001207 -0.0000316 0.0000181 + 7 8 9 10 + 1 0.0003723 -0.0000319 0.0008454 0.0006726 + 2 0.0008640 0.0007725 0.0003080 0.0001760 + 3 0.0007307 0.0004195 -0.0017642 -0.0014887 + Max gradient component = 4.145E-03 + RMS gradient = 1.179E-03 + Gradient time: CPU 6.10 s wall 6.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2965906559 -0.2351849823 -0.1709019355 + 2 C -0.0164017084 0.4736902386 0.0974538790 + 3 N -1.1330496144 -0.4233268592 -0.1791408534 + 4 H 2.1426859104 0.4344798008 -0.0251128141 + 5 H 1.3193209695 -0.6164739549 -1.1905875570 + 6 H 1.4189020781 -1.0803291262 0.5082476656 + 7 H -0.1045768362 1.3391493556 -0.5614049282 + 8 H -0.0127755447 0.8685834543 1.1230487615 + 9 H -1.0850727709 -1.2405027453 0.4136217714 + 10 H -2.0216262863 0.0283123514 -0.0148662488 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152623440 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939355 0.024653 0.045027 0.073875 0.080212 0.083132 + 0.083751 0.111040 0.134964 0.159951 0.160000 0.161719 + 0.168025 0.233057 0.333084 0.344873 0.346885 0.349103 + 0.349465 0.356853 0.371879 0.455021 0.471244 1.081363 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000070 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00008290 + Step Taken. Stepsize is 0.049488 + + Maximum Tolerance Cnvgd? + Gradient 0.001381 0.000300 NO + Displacement 0.024839 0.001200 NO + Energy change -0.000356 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043994 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2982264061 -0.2345129194 -0.1715830836 + 2 C -0.0175868547 0.4726990516 0.0996502079 + 3 N -1.1316390339 -0.4265349275 -0.1820441032 + 4 H 2.1427919258 0.4367700427 -0.0241403000 + 5 H 1.3189287915 -0.6120039077 -1.1926401456 + 6 H 1.4245207601 -1.0824288444 0.5038495402 + 7 H -0.1039842809 1.3354331062 -0.5624951746 + 8 H -0.0135902098 0.8634210525 1.1258997849 + 9 H -1.0937244732 -1.2336733356 0.4270285016 + 10 H -2.0199461778 0.0292282143 -0.0231674871 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2447154193 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518249 + N ( 3) 2.437463 1.459139 + H ( 4) 1.088876 2.164221 3.390004 + H ( 5) 1.088800 2.152410 2.657252 1.773152 + H ( 6) 1.091385 2.159045 2.726646 1.761435 1.763668 + H ( 7) 2.140967 1.090968 2.074933 2.478997 2.492845 3.052782 + H ( 8) 2.147041 1.098120 2.150520 2.480848 3.054196 2.498288 + H ( 9) 2.660467 2.043760 1.011869 3.670010 2.971649 2.523952 + H ( 10) 3.331945 2.054554 1.010966 4.182640 3.595404 3.657579 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755461 + H ( 9) 2.925586 2.460267 + H ( 10) 2.380747 2.457986 1.629565 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0968681945 3.50E-02 + 2 -134.9357988677 1.34E-02 + 3 -135.0997407071 4.02E-03 + 4 -135.1212507980 2.95E-03 + 5 -135.1523988024 2.73E-04 + 6 -135.1526628919 6.53E-05 + 7 -135.1526802445 1.32E-05 + 8 -135.1526809981 2.07E-06 + 9 -135.1526810157 7.59E-07 + 10 -135.1526810182 2.22E-07 + 11 -135.1526810185 3.20E-08 + 12 -135.1526810183 5.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.37 s wall 26.12 s + SCF energy in the final basis set = -135.1526810183 + Total energy in the final basis set = -135.1526810183 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.405 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.165 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.474 0.496 0.506 0.512 0.523 0.536 0.550 0.584 + 0.589 0.620 0.642 0.687 0.745 0.787 0.849 0.851 + 0.891 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.123 1.161 1.176 1.197 1.209 1.215 1.258 1.265 + 1.326 1.339 1.380 1.387 1.411 1.426 1.472 1.530 + 1.551 1.569 1.610 1.667 1.682 1.730 1.822 1.870 + 2.233 2.298 2.323 2.351 2.422 2.439 2.485 2.539 + 2.573 2.637 2.672 2.762 2.806 2.818 2.836 2.854 + 2.892 2.910 2.959 2.975 2.985 3.020 3.070 3.074 + 3.088 3.111 3.139 3.160 3.214 3.260 3.290 3.314 + 3.334 3.357 3.385 3.406 3.424 3.440 3.471 3.490 + 3.510 3.515 3.539 3.614 3.643 3.672 3.739 3.760 + 3.763 3.797 3.810 3.826 3.842 3.892 3.895 3.931 + 3.962 3.969 4.003 4.009 4.036 4.079 4.107 4.121 + 4.153 4.171 4.202 4.260 4.284 4.317 4.335 4.358 + 4.426 4.428 4.506 4.639 4.695 4.763 4.797 4.823 + 4.830 4.861 4.910 4.949 5.012 5.042 5.050 5.141 + 5.217 5.275 5.299 5.320 5.347 5.382 5.394 5.472 + 5.491 5.536 5.660 5.743 5.799 5.809 5.857 5.893 + 5.974 6.094 6.132 6.730 12.141 12.951 13.446 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.405 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.165 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.381 0.441 0.463 + 0.474 0.496 0.506 0.512 0.523 0.536 0.550 0.584 + 0.589 0.620 0.642 0.687 0.745 0.787 0.849 0.851 + 0.891 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.123 1.161 1.176 1.197 1.209 1.215 1.258 1.265 + 1.326 1.339 1.380 1.387 1.411 1.426 1.472 1.530 + 1.551 1.569 1.610 1.667 1.682 1.730 1.822 1.870 + 2.233 2.298 2.323 2.351 2.422 2.439 2.485 2.539 + 2.573 2.637 2.672 2.762 2.806 2.818 2.836 2.854 + 2.892 2.910 2.959 2.975 2.985 3.020 3.070 3.074 + 3.088 3.111 3.139 3.160 3.214 3.260 3.290 3.314 + 3.334 3.357 3.385 3.406 3.424 3.440 3.471 3.490 + 3.510 3.515 3.539 3.614 3.643 3.672 3.739 3.760 + 3.763 3.797 3.810 3.826 3.842 3.892 3.895 3.931 + 3.962 3.969 4.003 4.009 4.036 4.079 4.107 4.121 + 4.153 4.171 4.202 4.260 4.284 4.317 4.335 4.358 + 4.426 4.428 4.506 4.639 4.695 4.763 4.797 4.823 + 4.830 4.861 4.910 4.949 5.012 5.042 5.050 5.141 + 5.217 5.275 5.299 5.320 5.347 5.382 5.394 5.472 + 5.491 5.536 5.660 5.743 5.799 5.809 5.857 5.893 + 5.974 6.094 6.132 6.730 12.141 12.951 13.446 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325757 0.000000 + 2 C -0.103074 0.000000 + 3 N -0.420763 0.000000 + 4 H 0.099843 0.000000 + 5 H 0.119347 0.000000 + 6 H 0.098304 0.000000 + 7 H 0.106090 0.000000 + 8 H 0.084959 0.000000 + 9 H 0.168261 0.000000 + 10 H 0.172790 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1800 Y 0.3553 Z 1.1676 + Tot 1.2336 + Quadrupole Moments (Debye-Ang) + XX -19.5297 XY -0.3466 YY -20.2642 + XZ -1.5223 YZ -1.5819 ZZ -21.9717 + Octopole Moments (Debye-Ang^2) + XXX -12.5191 XXY 2.8317 XYY -2.7487 + YYY 2.5202 XXZ 3.1091 XYZ 1.6455 + YYZ 2.6192 XZZ -0.7094 YZZ 1.6352 + ZZZ 4.4348 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.9244 XXXY -1.4473 XXYY -39.1030 + XYYY -0.3514 YYYY -60.8059 XXXZ 1.3026 + XXYZ -2.8394 XYYZ -0.2545 YYYZ -6.2203 + XXZZ -38.9436 XYZZ -1.9786 YYZZ -16.8121 + XZZZ 0.7736 YZZZ -3.2271 ZZZZ -40.9264 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005048 -0.0010347 -0.0002381 0.0000390 0.0000607 -0.0000281 + 2 0.0002716 -0.0011076 0.0003226 -0.0001320 -0.0001059 -0.0000461 + 3 -0.0000780 -0.0009123 0.0023498 -0.0000136 -0.0000057 0.0000453 + 7 8 9 10 + 1 0.0005985 0.0002796 0.0003487 0.0004792 + 2 0.0003811 0.0002638 0.0000490 0.0001035 + 3 0.0001954 0.0002875 -0.0009013 -0.0009670 + Max gradient component = 2.350E-03 + RMS gradient = 6.343E-04 + Gradient time: CPU 5.96 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2982264061 -0.2345129194 -0.1715830836 + 2 C -0.0175868547 0.4726990516 0.0996502079 + 3 N -1.1316390339 -0.4265349275 -0.1820441032 + 4 H 2.1427919258 0.4367700427 -0.0241403000 + 5 H 1.3189287915 -0.6120039077 -1.1926401456 + 6 H 1.4245207601 -1.0824288444 0.5038495402 + 7 H -0.1039842809 1.3354331062 -0.5624951746 + 8 H -0.0135902098 0.8634210525 1.1258997849 + 9 H -1.0937244732 -1.2336733356 0.4270285016 + 10 H -2.0199461778 0.0292282143 -0.0231674871 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152681018 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017856 0.045054 0.073298 0.079809 0.083115 0.083764 + 0.102576 0.133353 0.159597 0.159978 0.160000 0.163300 + 0.168028 0.233459 0.328592 0.339329 0.347142 0.347457 + 0.349270 0.349885 0.378026 0.453400 0.457285 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004317 + Step Taken. Stepsize is 0.039347 + + Maximum Tolerance Cnvgd? + Gradient 0.001069 0.000300 NO + Displacement 0.019892 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.034533 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3009181849 -0.2342619366 -0.1722475475 + 2 C -0.0169848274 0.4712077614 0.0996842895 + 3 N -1.1314183260 -0.4292782063 -0.1856778837 + 4 H 2.1441323601 0.4382043855 -0.0223878053 + 5 H 1.3213205868 -0.6085548864 -1.1944078940 + 6 H 1.4277481891 -1.0840091522 0.5007316493 + 7 H -0.1069580325 1.3326742565 -0.5630834423 + 8 H -0.0158685789 0.8584346645 1.1263053466 + 9 H -1.1007303474 -1.2274312799 0.4371739115 + 10 H -2.0181623556 0.0314119265 -0.0257328834 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1974199693 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519376 + N ( 3) 2.440179 1.460914 + H ( 4) 1.088889 2.164814 3.392407 + H ( 5) 1.088726 2.152121 2.658120 1.773797 + H ( 6) 1.091356 2.160276 2.729316 1.761816 1.763769 + H ( 7) 2.142465 1.090633 2.072783 2.481902 2.491369 3.054077 + H ( 8) 2.148058 1.097222 2.150339 2.482276 3.053824 2.499692 + H ( 9) 2.669400 2.042983 1.012884 3.676231 2.985196 2.533340 + H ( 10) 3.332918 2.052769 1.011994 4.182127 3.595484 3.660004 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757053 + H ( 9) 2.922711 2.450033 + H ( 10) 2.373759 2.453638 1.625008 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933198635 3.50E-02 + 2 -134.9354188097 1.34E-02 + 3 -135.0996910038 4.03E-03 + 4 -135.1212261480 2.95E-03 + 5 -135.1524173631 2.76E-04 + 6 -135.1526879408 6.56E-05 + 7 -135.1527054456 1.33E-05 + 8 -135.1527062069 2.08E-06 + 9 -135.1527062247 7.70E-07 + 10 -135.1527062272 2.22E-07 + 11 -135.1527062275 3.21E-08 + 12 -135.1527062274 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 25.38 s + SCF energy in the final basis set = -135.1527062274 + Total energy in the final basis set = -135.1527062274 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.404 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.463 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.785 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.113 + 1.122 1.161 1.175 1.197 1.208 1.215 1.259 1.267 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.551 1.570 1.610 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.805 2.818 2.836 2.854 + 2.892 2.908 2.959 2.973 2.985 3.020 3.070 3.074 + 3.089 3.112 3.139 3.160 3.214 3.259 3.291 3.314 + 3.333 3.356 3.385 3.407 3.425 3.440 3.471 3.490 + 3.509 3.514 3.537 3.612 3.640 3.673 3.737 3.761 + 3.762 3.796 3.809 3.825 3.843 3.891 3.895 3.932 + 3.960 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.172 4.201 4.259 4.284 4.317 4.335 4.355 + 4.423 4.433 4.507 4.640 4.696 4.764 4.797 4.823 + 4.829 4.862 4.908 4.951 5.014 5.040 5.047 5.140 + 5.215 5.275 5.298 5.318 5.346 5.383 5.393 5.470 + 5.493 5.538 5.651 5.740 5.800 5.808 5.854 5.888 + 5.970 6.087 6.128 6.733 12.126 12.928 13.441 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.404 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.463 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.785 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.113 + 1.122 1.161 1.175 1.197 1.208 1.215 1.259 1.267 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.551 1.570 1.610 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.805 2.818 2.836 2.854 + 2.892 2.908 2.959 2.973 2.985 3.020 3.070 3.074 + 3.089 3.112 3.139 3.160 3.214 3.259 3.291 3.314 + 3.333 3.356 3.385 3.407 3.425 3.440 3.471 3.490 + 3.509 3.514 3.537 3.612 3.640 3.673 3.737 3.761 + 3.762 3.796 3.809 3.825 3.843 3.891 3.895 3.932 + 3.960 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.172 4.201 4.259 4.284 4.317 4.335 4.355 + 4.423 4.433 4.507 4.640 4.696 4.764 4.797 4.823 + 4.829 4.862 4.908 4.951 5.014 5.040 5.047 5.140 + 5.215 5.275 5.298 5.318 5.346 5.383 5.393 5.470 + 5.493 5.538 5.651 5.740 5.800 5.808 5.854 5.888 + 5.970 6.087 6.128 6.733 12.126 12.928 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325188 0.000000 + 2 C -0.105082 0.000000 + 3 N -0.419236 0.000000 + 4 H 0.099829 0.000000 + 5 H 0.119389 0.000000 + 6 H 0.098486 0.000000 + 7 H 0.106548 0.000000 + 8 H 0.085938 0.000000 + 9 H 0.167426 0.000000 + 10 H 0.171890 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1806 Y 0.3761 Z 1.1862 + Tot 1.2574 + Quadrupole Moments (Debye-Ang) + XX -19.5397 XY -0.3674 YY -20.3095 + XZ -1.5430 YZ -1.6057 ZZ -21.9469 + Octopole Moments (Debye-Ang^2) + XXX -12.5224 XXY 2.8632 XYY -2.7238 + YYY 2.6518 XXZ 3.1655 XYZ 1.6811 + YYZ 2.6663 XZZ -0.7441 YZZ 1.6582 + ZZZ 4.5223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4933 XXXY -1.5010 XXYY -39.1694 + XYYY -0.4764 YYYY -60.8470 XXXZ 1.2677 + XXYZ -2.8842 XYYZ -0.2841 YYYZ -6.2496 + XXZZ -38.9933 XYZZ -1.9829 YYZZ -16.8013 + XZZZ 0.7236 YZZZ -3.2519 ZZZZ -40.9652 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001918 -0.0008671 0.0002335 0.0000314 -0.0000714 0.0000092 + 2 -0.0000758 -0.0000786 0.0003191 -0.0000901 -0.0000792 -0.0000834 + 3 -0.0001376 -0.0000766 0.0006102 0.0000381 0.0000080 0.0000338 + 7 8 9 10 + 1 0.0002314 0.0002196 -0.0000411 0.0000627 + 2 0.0000268 -0.0000974 0.0000166 0.0001420 + 3 0.0000255 0.0000276 -0.0001480 -0.0003809 + Max gradient component = 8.671E-04 + RMS gradient = 2.374E-04 + Gradient time: CPU 6.04 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3009181849 -0.2342619366 -0.1722475475 + 2 C -0.0169848274 0.4712077614 0.0996842895 + 3 N -1.1314183260 -0.4292782063 -0.1856778837 + 4 H 2.1441323601 0.4382043855 -0.0223878053 + 5 H 1.3213205868 -0.6085548864 -1.1944078940 + 6 H 1.4277481891 -1.0840091522 0.5007316493 + 7 H -0.1069580325 1.3326742565 -0.5630834423 + 8 H -0.0158685789 0.8584346645 1.1263053466 + 9 H -1.1007303474 -1.2274312799 0.4371739115 + 10 H -2.0181623556 0.0314119265 -0.0257328834 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152706227 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018291 0.045018 0.067855 0.076794 0.083120 0.083758 + 0.093615 0.133482 0.159555 0.159998 0.160320 0.163737 + 0.167988 0.232623 0.330332 0.337995 0.346948 0.347174 + 0.349229 0.349733 0.377310 0.455611 0.457659 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000456 + Step Taken. Stepsize is 0.008629 + + Maximum Tolerance Cnvgd? + Gradient 0.000354 0.000300 NO + Displacement 0.005001 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007746 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3013997295 -0.2343318594 -0.1723969411 + 2 C -0.0162814533 0.4710261701 0.0988947962 + 3 N -1.1314726971 -0.4299307941 -0.1866893530 + 4 H 2.1446142870 0.4378658192 -0.0215901626 + 5 H 1.3226817200 -0.6080717750 -1.1947284640 + 6 H 1.4270752658 -1.0844383819 0.5002508016 + 7 H -0.1085150200 1.3328962246 -0.5630347786 + 8 H -0.0169950241 0.8579088842 1.1255683032 + 9 H -1.1010836849 -1.2265082524 0.4385051088 + 10 H -2.0174262698 0.0319814975 -0.0244215699 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1874003607 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519017 + N ( 3) 2.440765 1.461825 + H ( 4) 1.088854 2.164506 3.393092 + H ( 5) 1.088713 2.151914 2.659088 1.773644 + H ( 6) 1.091298 2.159591 2.728816 1.761985 1.763740 + H ( 7) 2.143983 1.090632 2.072592 2.484116 2.492934 3.054852 + H ( 8) 2.148457 1.097150 2.150026 2.482934 3.054114 2.499815 + H ( 9) 2.670120 2.042977 1.013078 3.676464 2.987399 2.532900 + H ( 10) 3.332780 2.052449 1.012229 4.181786 3.596611 3.658725 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756522 + H ( 9) 2.922127 2.447876 + H ( 10) 2.372009 2.450787 1.624125 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0925457640 3.50E-02 + 2 -134.9353477402 1.34E-02 + 3 -135.0996866807 4.03E-03 + 4 -135.1212199421 2.95E-03 + 5 -135.1524184727 2.77E-04 + 6 -135.1526906749 6.57E-05 + 7 -135.1527082387 1.33E-05 + 8 -135.1527090018 2.09E-06 + 9 -135.1527090197 7.75E-07 + 10 -135.1527090222 2.22E-07 + 11 -135.1527090225 3.20E-08 + 12 -135.1527090224 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 27.06 s + SCF energy in the final basis set = -135.1527090224 + Total energy in the final basis set = -135.1527090224 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.825 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.423 4.435 4.506 4.641 4.696 4.765 4.797 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.274 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.808 5.853 5.887 + 5.969 6.086 6.127 6.733 12.122 12.918 13.443 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.825 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.423 4.435 4.506 4.641 4.696 4.765 4.797 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.274 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.808 5.853 5.887 + 5.969 6.086 6.127 6.733 12.122 12.918 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324998 0.000000 + 2 C -0.105480 0.000000 + 3 N -0.419042 0.000000 + 4 H 0.099870 0.000000 + 5 H 0.119417 0.000000 + 6 H 0.098507 0.000000 + 7 H 0.106661 0.000000 + 8 H 0.086159 0.000000 + 9 H 0.167225 0.000000 + 10 H 0.171681 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1765 Y 0.3807 Z 1.1919 + Tot 1.2636 + Quadrupole Moments (Debye-Ang) + XX -19.5459 XY -0.3770 YY -20.3151 + XZ -1.5543 YZ -1.6084 ZZ -21.9454 + Octopole Moments (Debye-Ang^2) + XXX -12.4999 XXY 2.8770 XYY -2.7199 + YYY 2.6819 XXZ 3.1918 XYZ 1.6876 + YYZ 2.6808 XZZ -0.7470 YZZ 1.6630 + ZZZ 4.5544 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.6076 XXXY -1.5209 XXYY -39.1892 + XYYY -0.5071 YYYY -60.8643 XXXZ 1.2245 + XXYZ -2.8874 XYYZ -0.2892 YYYZ -6.2506 + XXZZ -38.9996 XYZZ -1.9885 YYZZ -16.8031 + XZZZ 0.7057 YZZZ -3.2538 ZZZZ -40.9666 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001648 -0.0001570 0.0001021 0.0000067 -0.0000620 -0.0000273 + 2 -0.0001392 0.0000189 0.0001357 -0.0000887 -0.0000675 -0.0000662 + 3 -0.0000537 -0.0001175 0.0002782 0.0000198 0.0000128 0.0000196 + 7 8 9 10 + 1 0.0000041 0.0000754 -0.0000944 -0.0000124 + 2 0.0000699 -0.0000810 0.0000282 0.0001899 + 3 0.0001140 -0.0000086 -0.0000155 -0.0002492 + Max gradient component = 2.782E-04 + RMS gradient = 1.088E-04 + Gradient time: CPU 6.07 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013997295 -0.2343318594 -0.1723969411 + 2 C -0.0162814533 0.4710261701 0.0988947962 + 3 N -1.1314726971 -0.4299307941 -0.1866893530 + 4 H 2.1446142870 0.4378658192 -0.0215901626 + 5 H 1.3226817200 -0.6080717750 -1.1947284640 + 6 H 1.4270752658 -1.0844383819 0.5002508016 + 7 H -0.1085150200 1.3328962246 -0.5630347786 + 8 H -0.0169950241 0.8579088842 1.1255683032 + 9 H -1.1010836849 -1.2265082524 0.4385051088 + 10 H -2.0174262698 0.0319814975 -0.0244215699 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152709022 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019165 0.040982 0.058560 0.076108 0.083118 0.083752 + 0.094980 0.133685 0.158847 0.159915 0.160143 0.161851 + 0.168026 0.232680 0.331564 0.338859 0.345769 0.347157 + 0.349030 0.349499 0.357344 0.455215 0.458879 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003194 + + Maximum Tolerance Cnvgd? + Gradient 0.000118 0.000300 YES + Displacement 0.001743 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003480 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1873374330 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518666 + N ( 3) 2.440759 1.462146 + H ( 4) 1.088860 2.164411 3.393307 + H ( 5) 1.088719 2.151806 2.659597 1.773470 + H ( 6) 1.091280 2.159061 2.728057 1.762017 1.763686 + H ( 7) 2.144380 1.090660 2.072868 2.484987 2.493556 3.054948 + H ( 8) 2.148451 1.097214 2.149984 2.483059 3.054231 2.499755 + H ( 9) 2.669583 2.042883 1.013068 3.675892 2.987572 2.531484 + H ( 10) 3.332586 2.052512 1.012248 4.181809 3.597208 3.657682 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756140 + H ( 9) 2.922100 2.447471 + H ( 10) 2.372020 2.449984 1.624045 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0925290141 3.50E-02 + 2 -134.9353437462 1.34E-02 + 3 -135.0996872578 4.03E-03 + 4 -135.1212199702 2.95E-03 + 5 -135.1524186224 2.77E-04 + 6 -135.1526910147 6.57E-05 + 7 -135.1527085974 1.33E-05 + 8 -135.1527093609 2.09E-06 + 9 -135.1527093788 7.75E-07 + 10 -135.1527093813 2.22E-07 + 11 -135.1527093816 3.20E-08 + 12 -135.1527093815 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 26.03 s + SCF energy in the final basis set = -135.1527093815 + Total energy in the final basis set = -135.1527093815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324942 0.000000 + 2 C -0.105510 0.000000 + 3 N -0.419047 0.000000 + 4 H 0.099888 0.000000 + 5 H 0.119428 0.000000 + 6 H 0.098480 0.000000 + 7 H 0.106678 0.000000 + 8 H 0.086179 0.000000 + 9 H 0.167189 0.000000 + 10 H 0.171658 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1745 Y 0.3816 Z 1.1932 + Tot 1.2649 + Quadrupole Moments (Debye-Ang) + XX -19.5474 XY -0.3799 YY -20.3155 + XZ -1.5580 YZ -1.6085 ZZ -21.9461 + Octopole Moments (Debye-Ang^2) + XXX -12.4871 XXY 2.8813 XYY -2.7180 + YYY 2.6878 XXZ 3.1990 XYZ 1.6886 + YYZ 2.6850 XZZ -0.7457 YZZ 1.6637 + ZZZ 4.5627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.5987 XXXY -1.5308 XXYY -39.1955 + XYYY -0.5182 YYYY -60.8731 XXXZ 1.2095 + XXYZ -2.8848 XYYZ -0.2896 YYYZ -6.2487 + XXZZ -38.9962 XYZZ -1.9913 YYZZ -16.8050 + XZZZ 0.7023 YZZZ -3.2522 ZZZZ -40.9636 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000356 0.0001782 -0.0000348 0.0000196 -0.0000408 -0.0000510 + 2 -0.0000906 -0.0000611 0.0000211 -0.0000974 -0.0000628 -0.0000538 + 3 -0.0000009 -0.0002168 0.0002625 0.0000032 0.0000128 0.0000151 + 7 8 9 10 + 1 -0.0000445 0.0000262 -0.0000767 -0.0000119 + 2 0.0001231 -0.0000370 0.0000603 0.0001982 + 3 0.0001701 0.0000088 -0.0000169 -0.0002378 + Max gradient component = 2.625E-04 + RMS gradient = 1.061E-04 + Gradient time: CPU 6.00 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152709382 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019147 0.029221 0.067162 0.076599 0.083118 0.083712 + 0.098512 0.133369 0.155274 0.159678 0.160072 0.162689 + 0.167838 0.233762 0.325696 0.339286 0.346739 0.347186 + 0.349240 0.349673 0.358669 0.454301 0.457264 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001614 + + Maximum Tolerance Cnvgd? + Gradient 0.000039 0.000300 YES + Displacement 0.001206 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518666 + N ( 3) 2.440759 1.462146 + H ( 4) 1.088860 2.164411 3.393307 + H ( 5) 1.088719 2.151806 2.659597 1.773470 + H ( 6) 1.091280 2.159061 2.728057 1.762017 1.763686 + H ( 7) 2.144380 1.090660 2.072868 2.484987 2.493556 3.054948 + H ( 8) 2.148451 1.097214 2.149984 2.483059 3.054231 2.499755 + H ( 9) 2.669583 2.042883 1.013068 3.675892 2.987572 2.531484 + H ( 10) 3.332586 2.052512 1.012248 4.181809 3.597208 3.657682 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756140 + H ( 9) 2.922100 2.447471 + H ( 10) 2.372020 2.449984 1.624045 + + Final energy is -135.152709381532 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090660 +H 1 1.097214 2 106.771221 +N 1 1.462146 2 107.694125 3 -122.257259 0 +H 4 1.012248 1 110.782069 2 60.000005 0 +H 4 1.013068 1 109.916785 2 177.572325 0 +C 1 1.518666 2 109.439108 3 118.281424 0 +H 7 1.088719 1 110.140635 2 62.322454 0 +H 7 1.088860 1 111.139416 2 -58.657853 0 +H 7 1.091280 1 110.564864 2 -178.390072 0 +$end + +PES scan, value: -60.0000 energy: -135.1527093815 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518666 + N ( 3) 2.440759 1.462146 + H ( 4) 1.088860 2.164411 3.393307 + H ( 5) 1.088719 2.151806 2.659597 1.773470 + H ( 6) 1.091280 2.159061 2.728057 1.762017 1.763686 + H ( 7) 2.144380 1.090660 2.072868 2.484987 2.493556 3.054948 + H ( 8) 2.148451 1.097214 2.149984 2.483059 3.054231 2.499755 + H ( 9) 2.669583 2.042883 1.013068 3.675892 2.987572 2.531484 + H ( 10) 3.332586 2.052512 1.012248 4.181809 3.597208 3.657682 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756140 + H ( 9) 2.922100 2.447471 + H ( 10) 2.372020 2.449984 1.624045 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0925290110 3.50E-02 + 2 -134.9353437430 1.34E-02 + 3 -135.0996872547 4.03E-03 + 4 -135.1212199670 2.95E-03 + 5 -135.1524186192 2.77E-04 + 6 -135.1526910115 6.57E-05 + 7 -135.1527085942 1.33E-05 + 8 -135.1527093577 2.09E-06 + 9 -135.1527093756 7.75E-07 + 10 -135.1527093782 2.22E-07 + 11 -135.1527093784 3.20E-08 + 12 -135.1527093784 5.12E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 24.93 s + SCF energy in the final basis set = -135.1527093784 + Total energy in the final basis set = -135.1527093784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.429 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.148 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.381 0.440 0.462 + 0.475 0.496 0.506 0.512 0.523 0.536 0.549 0.584 + 0.589 0.620 0.641 0.687 0.745 0.784 0.849 0.851 + 0.891 0.946 0.970 1.009 1.015 1.047 1.098 1.112 + 1.122 1.161 1.175 1.197 1.209 1.214 1.259 1.268 + 1.325 1.339 1.380 1.387 1.410 1.426 1.471 1.530 + 1.550 1.570 1.611 1.668 1.678 1.728 1.820 1.869 + 2.233 2.299 2.322 2.351 2.422 2.438 2.483 2.537 + 2.574 2.637 2.671 2.763 2.804 2.817 2.836 2.853 + 2.892 2.907 2.959 2.972 2.985 3.020 3.069 3.074 + 3.089 3.111 3.139 3.160 3.214 3.260 3.291 3.313 + 3.333 3.356 3.385 3.407 3.426 3.439 3.471 3.490 + 3.509 3.514 3.536 3.612 3.639 3.673 3.736 3.761 + 3.762 3.795 3.809 3.826 3.843 3.890 3.895 3.932 + 3.959 3.969 4.003 4.009 4.035 4.077 4.106 4.117 + 4.151 4.171 4.201 4.260 4.284 4.317 4.336 4.354 + 4.422 4.435 4.506 4.641 4.696 4.765 4.798 4.823 + 4.830 4.862 4.907 4.952 5.014 5.039 5.047 5.140 + 5.215 5.275 5.298 5.317 5.346 5.382 5.393 5.469 + 5.493 5.538 5.649 5.739 5.800 5.809 5.853 5.887 + 5.969 6.085 6.126 6.733 12.121 12.916 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324942 0.000000 + 2 C -0.105510 0.000000 + 3 N -0.419047 0.000000 + 4 H 0.099888 0.000000 + 5 H 0.119428 0.000000 + 6 H 0.098480 0.000000 + 7 H 0.106678 0.000000 + 8 H 0.086179 0.000000 + 9 H 0.167189 0.000000 + 10 H 0.171658 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1745 Y 0.3816 Z 1.1932 + Tot 1.2649 + Quadrupole Moments (Debye-Ang) + XX -19.5474 XY -0.3799 YY -20.3155 + XZ -1.5580 YZ -1.6085 ZZ -21.9461 + Octopole Moments (Debye-Ang^2) + XXX -12.4871 XXY 2.8813 XYY -2.7180 + YYY 2.6878 XXZ 3.1990 XYZ 1.6886 + YYZ 2.6850 XZZ -0.7457 YZZ 1.6637 + ZZZ 4.5627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.5987 XXXY -1.5308 XXYY -39.1955 + XYYY -0.5182 YYYY -60.8731 XXXZ 1.2095 + XXYZ -2.8848 XYYZ -0.2896 YYYZ -6.2487 + XXZZ -38.9962 XYZZ -1.9913 YYZZ -16.8050 + XZZZ 0.7023 YZZZ -3.2522 ZZZZ -40.9636 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000356 0.0001782 -0.0000348 0.0000196 -0.0000408 -0.0000510 + 2 -0.0000906 -0.0000611 0.0000211 -0.0000974 -0.0000628 -0.0000538 + 3 -0.0000009 -0.0002168 0.0002625 0.0000032 0.0000128 0.0000151 + 7 8 9 10 + 1 -0.0000445 0.0000262 -0.0000767 -0.0000119 + 2 0.0001231 -0.0000370 0.0000603 0.0001982 + 3 0.0001701 0.0000088 -0.0000169 -0.0002378 + Max gradient component = 2.625E-04 + RMS gradient = 1.061E-04 + Gradient time: CPU 6.01 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3013160562 -0.2343081461 -0.1724317457 + 2 C -0.0160369512 0.4710591878 0.0984622589 + 3 N -1.1315318144 -0.4301302156 -0.1868439951 + 4 H 2.1448060719 0.4374415182 -0.0211292974 + 5 H 1.3232266958 -0.6078477192 -1.1948295249 + 6 H 1.4262181323 -1.0846270496 0.5000638049 + 7 H -0.1088709205 1.3332248489 -0.5630441250 + 8 H -0.0172959757 0.8581373162 1.1251302732 + 9 H -1.1005449810 -1.2264335479 0.4386533594 + 10 H -2.0172894601 0.0318813401 -0.0236732678 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152709378 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -60.000 -50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057070 0.073330 0.079906 0.083039 + 0.083860 0.099451 0.133330 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218739 0.304954 0.339921 0.346651 + 0.347365 0.349447 0.349611 0.366970 0.454627 0.455982 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01575081 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01428445 + Step Taken. Stepsize is 0.171945 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171943 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201623 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3184818960 -0.2397228132 -0.1767995669 + 2 C -0.0019689048 0.4599807961 0.0934133864 + 3 N -1.1362435156 -0.4269416205 -0.1608253107 + 4 H 2.1588140291 0.4368812337 -0.0295931226 + 5 H 1.3407143324 -0.6173041413 -1.1977119152 + 6 H 1.4487983349 -1.0866893123 0.4989023613 + 7 H -0.1663574758 1.3417598199 -0.5270664836 + 8 H -0.0109790466 0.8565075876 1.1164501938 + 9 H -1.1237444169 -1.2286631852 0.4583455172 + 10 H -2.0235183797 0.0525891680 -0.0747573192 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0029848330 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518615 + N ( 3) 2.461906 1.462138 + H ( 4) 1.088862 2.164405 3.408932 + H ( 5) 1.088726 2.151824 2.691968 1.773442 + H ( 6) 1.091287 2.159013 2.748263 1.762015 1.763662 + H ( 7) 2.197390 1.090666 2.050150 2.544152 2.561047 3.091716 + H ( 8) 2.154456 1.097232 2.131876 2.489479 3.058520 2.507654 + H ( 9) 2.710329 2.059872 1.013058 3.713127 3.031475 2.576777 + H ( 10) 3.356311 2.069036 1.012232 4.200193 3.609411 3.699192 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.720686 + H ( 9) 2.914567 2.453423 + H ( 10) 2.305557 2.472969 1.653904 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17699 function pairs ( 22173 Cartesian) + Smallest overlap matrix eigenvalue = 8.65E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861675764 3.49E-02 + 2 -134.9346887658 1.34E-02 + 3 -135.0986786189 4.02E-03 + 4 -135.1200855193 2.95E-03 + 5 -135.1512105213 2.73E-04 + 6 -135.1514753995 6.51E-05 + 7 -135.1514927266 1.32E-05 + 8 -135.1514934740 2.17E-06 + 9 -135.1514934928 8.39E-07 + 10 -135.1514934958 2.12E-07 + 11 -135.1514934961 3.16E-08 + 12 -135.1514934959 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.15 s + SCF energy in the final basis set = -135.1514934959 + Total energy in the final basis set = -135.1514934959 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.688 -0.562 -0.530 + -0.487 -0.430 -0.427 -0.406 -0.297 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.224 + 0.247 0.296 0.306 0.349 0.372 0.379 0.440 0.462 + 0.478 0.496 0.507 0.516 0.523 0.535 0.550 0.585 + 0.589 0.620 0.640 0.692 0.753 0.775 0.845 0.850 + 0.892 0.948 0.969 1.016 1.022 1.036 1.094 1.112 + 1.120 1.148 1.174 1.196 1.207 1.217 1.262 1.269 + 1.327 1.341 1.380 1.389 1.413 1.427 1.464 1.531 + 1.558 1.573 1.613 1.660 1.687 1.727 1.827 1.864 + 2.235 2.289 2.319 2.334 2.418 2.438 2.492 2.535 + 2.572 2.642 2.675 2.755 2.807 2.815 2.831 2.853 + 2.887 2.919 2.956 2.975 2.994 3.028 3.059 3.079 + 3.085 3.116 3.136 3.161 3.216 3.265 3.279 3.314 + 3.321 3.338 3.396 3.414 3.422 3.435 3.474 3.491 + 3.516 3.528 3.543 3.607 3.617 3.665 3.745 3.755 + 3.761 3.787 3.801 3.827 3.839 3.882 3.923 3.934 + 3.958 3.974 4.012 4.022 4.045 4.073 4.105 4.114 + 4.152 4.167 4.211 4.253 4.285 4.312 4.335 4.350 + 4.383 4.426 4.494 4.638 4.686 4.764 4.792 4.813 + 4.838 4.894 4.920 4.951 5.011 5.031 5.055 5.142 + 5.221 5.276 5.293 5.309 5.322 5.352 5.389 5.454 + 5.480 5.513 5.667 5.742 5.795 5.811 5.870 5.899 + 5.974 6.106 6.137 6.705 12.068 12.913 13.429 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.688 -0.562 -0.530 + -0.487 -0.430 -0.427 -0.406 -0.297 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.224 + 0.247 0.296 0.306 0.349 0.372 0.379 0.440 0.462 + 0.478 0.496 0.507 0.516 0.523 0.535 0.550 0.585 + 0.589 0.620 0.640 0.692 0.753 0.775 0.845 0.850 + 0.892 0.948 0.969 1.016 1.022 1.036 1.094 1.112 + 1.120 1.148 1.174 1.196 1.207 1.217 1.262 1.269 + 1.327 1.341 1.380 1.389 1.413 1.427 1.464 1.531 + 1.558 1.573 1.613 1.660 1.687 1.727 1.827 1.864 + 2.235 2.289 2.319 2.334 2.418 2.438 2.492 2.535 + 2.572 2.642 2.675 2.755 2.807 2.815 2.831 2.853 + 2.887 2.919 2.956 2.975 2.994 3.028 3.059 3.079 + 3.085 3.116 3.136 3.161 3.216 3.265 3.279 3.314 + 3.321 3.338 3.396 3.414 3.422 3.435 3.474 3.491 + 3.516 3.528 3.543 3.607 3.617 3.665 3.745 3.755 + 3.761 3.787 3.801 3.827 3.839 3.882 3.923 3.934 + 3.958 3.974 4.012 4.022 4.045 4.073 4.105 4.114 + 4.152 4.167 4.211 4.253 4.285 4.312 4.335 4.350 + 4.383 4.426 4.494 4.638 4.686 4.764 4.792 4.813 + 4.838 4.894 4.920 4.951 5.011 5.031 5.055 5.142 + 5.221 5.276 5.293 5.309 5.322 5.352 5.389 5.454 + 5.480 5.513 5.667 5.742 5.795 5.811 5.870 5.899 + 5.974 6.106 6.137 6.705 12.068 12.913 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320908 0.000000 + 2 C -0.104882 0.000000 + 3 N -0.432661 0.000000 + 4 H 0.100224 0.000000 + 5 H 0.117947 0.000000 + 6 H 0.100505 0.000000 + 7 H 0.106682 0.000000 + 8 H 0.084968 0.000000 + 9 H 0.171457 0.000000 + 10 H 0.176669 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2003 Y 0.3838 Z 1.0908 + Tot 1.1735 + Quadrupole Moments (Debye-Ang) + XX -19.3496 XY -0.5032 YY -20.2319 + XZ -1.3116 YZ -1.6332 ZZ -21.9933 + Octopole Moments (Debye-Ang^2) + XXX -12.9708 XXY 2.9738 XYY -2.9816 + YYY 2.8925 XXZ 2.6794 XYZ 1.7427 + YYZ 2.7014 XZZ -0.9667 YZZ 1.5525 + ZZZ 4.1740 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.3503 XXXY -1.3154 XXYY -39.3683 + XYYY -0.3236 YYYY -60.3384 XXXZ 2.6600 + XXYZ -2.9886 XYYZ -0.1201 YYYZ -6.1503 + XXZZ -39.2840 XYZZ -1.8784 YYZZ -16.7575 + XZZZ 1.3228 YZZZ -3.0814 ZZZZ -40.7094 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0025780 0.0110459 -0.0037684 0.0002485 -0.0003006 0.0006633 + 2 -0.0024274 -0.0040361 0.0047705 -0.0001542 0.0001152 -0.0005386 + 3 0.0031429 -0.0084534 0.0055677 -0.0000470 0.0000731 -0.0000852 + 7 8 9 10 + 1 -0.0069972 -0.0031289 0.0019586 -0.0022992 + 2 0.0016573 0.0017332 -0.0027924 0.0016724 + 3 0.0053180 -0.0021675 -0.0004372 -0.0029115 + Max gradient component = 1.105E-02 + RMS gradient = 3.772E-03 + Gradient time: CPU 5.98 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3184818960 -0.2397228132 -0.1767995669 + 2 C -0.0019689048 0.4599807961 0.0934133864 + 3 N -1.1362435156 -0.4269416205 -0.1608253107 + 4 H 2.1588140291 0.4368812337 -0.0295931226 + 5 H 1.3407143324 -0.6173041413 -1.1977119152 + 6 H 1.4487983349 -1.0866893123 0.4989023613 + 7 H -0.1663574758 1.3417598199 -0.5270664836 + 8 H -0.0109790466 0.8565075876 1.1164501938 + 9 H -1.1237444169 -1.2286631852 0.4583455172 + 10 H -2.0235183797 0.0525891680 -0.0747573192 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151493496 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.148 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964332 0.044999 0.062101 0.073537 0.081790 0.083140 + 0.083860 0.118553 0.137936 0.160000 0.162777 0.224626 + 0.311234 0.340994 0.346731 0.347655 0.349460 0.349624 + 0.367218 0.455086 0.460765 1.041478 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002896 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077137 + Step Taken. Stepsize is 0.077945 + + Maximum Tolerance Cnvgd? + Gradient 0.005540 0.000300 NO + Displacement 0.030435 0.001200 NO + Energy change 0.001216 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.084052 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3102593122 -0.2359178262 -0.1790531873 + 2 C -0.0048853686 0.4613497621 0.0997870206 + 3 N -1.1293588001 -0.4358373821 -0.1581909880 + 4 H 2.1511204074 0.4397635576 -0.0316146408 + 5 H 1.3302923542 -0.6112141700 -1.2009996683 + 6 H 1.4386158875 -1.0838977326 0.4950859837 + 7 H -0.1452075705 1.3427147967 -0.5282849827 + 8 H -0.0029272733 0.8553997637 1.1253814613 + 9 H -1.1269657131 -1.2263984246 0.4727181955 + 10 H -2.0169463826 0.0424351882 -0.0944714534 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1437821387 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514444 + N ( 3) 2.447885 1.461485 + H ( 4) 1.088729 2.160114 3.397682 + H ( 5) 1.088863 2.150614 2.677329 1.773633 + H ( 6) 1.090875 2.151220 2.727865 1.762561 1.764049 + H ( 7) 2.175414 1.091315 2.066100 2.516967 2.539190 3.073147 + H ( 8) 2.148717 1.098692 2.140958 2.480184 3.056220 2.497237 + H ( 9) 2.710336 2.060737 1.011454 3.711643 3.036100 2.569633 + H ( 10) 3.339900 2.064368 1.010256 4.187434 3.585480 3.681999 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.729836 + H ( 9) 2.926807 2.454244 + H ( 10) 2.319984 2.491029 1.650366 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000032 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0940665185 3.50E-02 + 2 -134.9357023664 1.34E-02 + 3 -135.0991653943 4.02E-03 + 4 -135.1205780152 2.95E-03 + 5 -135.1517467612 2.70E-04 + 6 -135.1520057256 6.52E-05 + 7 -135.1520230900 1.33E-05 + 8 -135.1520238424 2.10E-06 + 9 -135.1520238604 8.00E-07 + 10 -135.1520238632 2.15E-07 + 11 -135.1520238635 3.19E-08 + 12 -135.1520238633 4.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.62 s + SCF energy in the final basis set = -135.1520238633 + Total energy in the final basis set = -135.1520238633 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.981 -0.824 -0.687 -0.562 -0.531 + -0.488 -0.429 -0.427 -0.404 -0.298 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.225 + 0.247 0.296 0.308 0.350 0.372 0.379 0.441 0.462 + 0.477 0.496 0.507 0.517 0.524 0.537 0.551 0.585 + 0.588 0.620 0.641 0.690 0.756 0.775 0.846 0.853 + 0.892 0.949 0.970 1.016 1.020 1.036 1.095 1.115 + 1.124 1.153 1.176 1.198 1.207 1.214 1.256 1.270 + 1.327 1.339 1.380 1.392 1.414 1.427 1.468 1.530 + 1.555 1.572 1.611 1.662 1.687 1.727 1.827 1.870 + 2.236 2.292 2.320 2.337 2.424 2.443 2.490 2.541 + 2.572 2.640 2.674 2.761 2.807 2.817 2.833 2.855 + 2.888 2.920 2.957 2.978 2.993 3.027 3.063 3.080 + 3.086 3.112 3.137 3.161 3.215 3.264 3.285 3.314 + 3.321 3.340 3.395 3.413 3.424 3.436 3.474 3.490 + 3.517 3.532 3.541 3.613 3.623 3.666 3.746 3.757 + 3.766 3.793 3.806 3.824 3.843 3.888 3.919 3.936 + 3.959 3.976 4.012 4.016 4.041 4.074 4.108 4.118 + 4.154 4.173 4.212 4.256 4.285 4.316 4.342 4.351 + 4.385 4.427 4.496 4.634 4.686 4.762 4.793 4.818 + 4.836 4.887 4.920 4.950 5.004 5.036 5.057 5.141 + 5.223 5.280 5.297 5.314 5.337 5.361 5.396 5.460 + 5.482 5.521 5.673 5.743 5.800 5.808 5.874 5.903 + 5.975 6.109 6.136 6.712 12.076 12.947 13.461 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.981 -0.824 -0.687 -0.562 -0.531 + -0.488 -0.429 -0.427 -0.404 -0.298 + -- Virtual -- + 0.068 0.103 0.109 0.132 0.149 0.166 0.172 0.225 + 0.247 0.296 0.308 0.350 0.372 0.379 0.441 0.462 + 0.477 0.496 0.507 0.517 0.524 0.537 0.551 0.585 + 0.588 0.620 0.641 0.690 0.756 0.775 0.846 0.853 + 0.892 0.949 0.970 1.016 1.020 1.036 1.095 1.115 + 1.124 1.153 1.176 1.198 1.207 1.214 1.256 1.270 + 1.327 1.339 1.380 1.392 1.414 1.427 1.468 1.530 + 1.555 1.572 1.611 1.662 1.687 1.727 1.827 1.870 + 2.236 2.292 2.320 2.337 2.424 2.443 2.490 2.541 + 2.572 2.640 2.674 2.761 2.807 2.817 2.833 2.855 + 2.888 2.920 2.957 2.978 2.993 3.027 3.063 3.080 + 3.086 3.112 3.137 3.161 3.215 3.264 3.285 3.314 + 3.321 3.340 3.395 3.413 3.424 3.436 3.474 3.490 + 3.517 3.532 3.541 3.613 3.623 3.666 3.746 3.757 + 3.766 3.793 3.806 3.824 3.843 3.888 3.919 3.936 + 3.959 3.976 4.012 4.016 4.041 4.074 4.108 4.118 + 4.154 4.173 4.212 4.256 4.285 4.316 4.342 4.351 + 4.385 4.427 4.496 4.634 4.686 4.762 4.793 4.818 + 4.836 4.887 4.920 4.950 5.004 5.036 5.057 5.141 + 5.223 5.280 5.297 5.314 5.337 5.361 5.396 5.460 + 5.482 5.521 5.673 5.743 5.800 5.808 5.874 5.903 + 5.975 6.109 6.136 6.712 12.076 12.947 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.320074 0.000000 + 2 C -0.104407 0.000000 + 3 N -0.431027 0.000000 + 4 H 0.098899 0.000000 + 5 H 0.117783 0.000000 + 6 H 0.099589 0.000000 + 7 H 0.106069 0.000000 + 8 H 0.084822 0.000000 + 9 H 0.172169 0.000000 + 10 H 0.176176 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2358 Y 0.4002 Z 1.0764 + Tot 1.1724 + Quadrupole Moments (Debye-Ang) + XX -19.3778 XY -0.4277 YY -20.2753 + XZ -1.2623 YZ -1.6755 ZZ -21.9242 + Octopole Moments (Debye-Ang^2) + XXX -13.1125 XXY 2.9098 XYY -2.9296 + YYY 2.9977 XXZ 2.4945 XYZ 1.7753 + YYZ 2.7002 XZZ -1.0207 YZZ 1.5708 + ZZZ 4.0836 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.0459 XXXY -1.4962 XXYY -39.1764 + XYYY -0.6075 YYYY -60.6093 XXXZ 3.0057 + XXYZ -3.0153 XYYZ -0.1750 YYYZ -6.2757 + XXZZ -38.9294 XYZZ -1.9321 YYZZ -16.7843 + XZZZ 1.4381 YZZZ -3.1422 ZZZZ -40.8090 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001884 0.0082795 -0.0034785 -0.0001673 -0.0000515 -0.0001350 + 2 -0.0010034 -0.0035409 0.0013642 -0.0000273 -0.0000047 -0.0000112 + 3 0.0021183 -0.0069480 0.0061633 -0.0001139 -0.0000866 0.0000067 + 7 8 9 10 + 1 -0.0035806 -0.0016406 0.0013293 -0.0003670 + 2 0.0022469 0.0016902 -0.0018026 0.0010887 + 3 0.0039161 -0.0009297 -0.0011924 -0.0029338 + Max gradient component = 8.279E-03 + RMS gradient = 2.845E-03 + Gradient time: CPU 6.10 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3102593122 -0.2359178262 -0.1790531873 + 2 C -0.0048853686 0.4613497621 0.0997870206 + 3 N -1.1293588001 -0.4358373821 -0.1581909880 + 4 H 2.1511204074 0.4397635576 -0.0316146408 + 5 H 1.3302923542 -0.6112141700 -1.2009996683 + 6 H 1.4386158875 -1.0838977326 0.4950859837 + 7 H -0.1452075705 1.3427147967 -0.5282849827 + 8 H -0.0029272733 0.8553997637 1.1253814613 + 9 H -1.1269657131 -1.2263984246 0.4727181955 + 10 H -2.0169463826 0.0424351882 -0.0944714534 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152023863 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954301 0.035718 0.045023 0.072757 0.078359 0.083092 + 0.083863 0.102794 0.133339 0.159958 0.160000 0.166051 + 0.233367 0.330935 0.342932 0.346876 0.348878 0.349561 + 0.352381 0.372506 0.454741 0.463128 1.056740 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056847 + Step Taken. Stepsize is 0.121708 + + Maximum Tolerance Cnvgd? + Gradient 0.002098 0.000300 NO + Displacement 0.050000 0.001200 NO + Energy change -0.000530 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.117269 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3069965793 -0.2311076735 -0.1817418793 + 2 C -0.0117531299 0.4579113460 0.1100523432 + 3 N -1.1255304269 -0.4444077441 -0.1573606232 + 4 H 2.1470473677 0.4460286929 -0.0336173571 + 5 H 1.3232448968 -0.5993175556 -1.2061129434 + 6 H 1.4445638567 -1.0838843361 0.4847711170 + 7 H -0.1258533334 1.3323748786 -0.5325788997 + 8 H 0.0008300062 0.8445162964 1.1390772854 + 9 H -1.1430984389 -1.2095500845 0.5017673841 + 10 H -2.0124505245 0.0358337128 -0.1238986866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2116348767 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516243 + N ( 3) 2.441983 1.458146 + H ( 4) 1.089100 2.163609 3.393811 + H ( 5) 1.088659 2.152265 2.668404 1.773738 + H ( 6) 1.091051 2.153696 2.725188 1.761489 1.763126 + H ( 7) 2.149563 1.091183 2.072945 2.490110 2.506984 3.056063 + H ( 8) 2.146532 1.099324 2.147269 2.477954 3.055054 2.496240 + H ( 9) 2.725344 2.052757 1.010050 3.721913 3.061387 2.590768 + H ( 10) 3.330665 2.058075 1.009148 4.180650 3.563912 3.684453 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745992 + H ( 9) 2.926780 2.435965 + H ( 10) 2.325357 2.510453 1.642623 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000031 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0987041801 3.50E-02 + 2 -134.9360859693 1.34E-02 + 3 -135.0994713849 4.02E-03 + 4 -135.1209413718 2.95E-03 + 5 -135.1520870526 2.69E-04 + 6 -135.1523422148 6.51E-05 + 7 -135.1523595122 1.33E-05 + 8 -135.1523602765 2.03E-06 + 9 -135.1523602937 7.67E-07 + 10 -135.1523602962 2.18E-07 + 11 -135.1523602964 3.19E-08 + 12 -135.1523602963 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.26 s + SCF energy in the final basis set = -135.1523602963 + Total energy in the final basis set = -135.1523602963 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.983 -0.824 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.225 + 0.247 0.296 0.309 0.349 0.372 0.379 0.442 0.463 + 0.478 0.497 0.507 0.517 0.523 0.538 0.550 0.584 + 0.587 0.620 0.641 0.686 0.761 0.775 0.847 0.857 + 0.892 0.949 0.970 1.013 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.208 1.211 1.253 1.273 + 1.326 1.335 1.378 1.397 1.416 1.425 1.470 1.529 + 1.554 1.572 1.609 1.665 1.683 1.727 1.825 1.873 + 2.236 2.295 2.319 2.339 2.430 2.446 2.486 2.542 + 2.574 2.637 2.671 2.767 2.807 2.821 2.835 2.858 + 2.890 2.919 2.959 2.979 2.990 3.024 3.067 3.077 + 3.090 3.111 3.139 3.161 3.212 3.264 3.291 3.315 + 3.321 3.340 3.392 3.412 3.426 3.438 3.474 3.487 + 3.516 3.532 3.538 3.615 3.631 3.669 3.743 3.760 + 3.768 3.793 3.812 3.820 3.848 3.895 3.915 3.937 + 3.959 3.976 4.000 4.014 4.035 4.075 4.107 4.119 + 4.159 4.178 4.214 4.255 4.285 4.317 4.345 4.351 + 4.392 4.425 4.499 4.634 4.690 4.760 4.792 4.824 + 4.829 4.878 4.919 4.953 5.003 5.041 5.055 5.140 + 5.220 5.282 5.299 5.316 5.346 5.374 5.397 5.465 + 5.487 5.529 5.675 5.741 5.804 5.809 5.873 5.904 + 5.975 6.109 6.137 6.722 12.077 12.994 13.451 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.983 -0.824 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.225 + 0.247 0.296 0.309 0.349 0.372 0.379 0.442 0.463 + 0.478 0.497 0.507 0.517 0.523 0.538 0.550 0.584 + 0.587 0.620 0.641 0.686 0.761 0.775 0.847 0.857 + 0.892 0.949 0.970 1.013 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.208 1.211 1.253 1.273 + 1.326 1.335 1.378 1.397 1.416 1.425 1.470 1.529 + 1.554 1.572 1.609 1.665 1.683 1.727 1.825 1.873 + 2.236 2.295 2.319 2.339 2.430 2.446 2.486 2.542 + 2.574 2.637 2.671 2.767 2.807 2.821 2.835 2.858 + 2.890 2.919 2.959 2.979 2.990 3.024 3.067 3.077 + 3.090 3.111 3.139 3.161 3.212 3.264 3.291 3.315 + 3.321 3.340 3.392 3.412 3.426 3.438 3.474 3.487 + 3.516 3.532 3.538 3.615 3.631 3.669 3.743 3.760 + 3.768 3.793 3.812 3.820 3.848 3.895 3.915 3.937 + 3.959 3.976 4.000 4.014 4.035 4.075 4.107 4.119 + 4.159 4.178 4.214 4.255 4.285 4.317 4.345 4.351 + 4.392 4.425 4.499 4.634 4.690 4.760 4.792 4.824 + 4.829 4.878 4.919 4.953 5.003 5.041 5.055 5.140 + 5.220 5.282 5.299 5.316 5.346 5.374 5.397 5.465 + 5.487 5.529 5.675 5.741 5.804 5.809 5.873 5.904 + 5.975 6.109 6.137 6.722 12.077 12.994 13.451 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319390 0.000000 + 2 C -0.106156 0.000000 + 3 N -0.427105 0.000000 + 4 H 0.097872 0.000000 + 5 H 0.117678 0.000000 + 6 H 0.098863 0.000000 + 7 H 0.105587 0.000000 + 8 H 0.085105 0.000000 + 9 H 0.171916 0.000000 + 10 H 0.175631 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2863 Y 0.4340 Z 1.0706 + Tot 1.1902 + Quadrupole Moments (Debye-Ang) + XX -19.3700 XY -0.3770 YY -20.4203 + XZ -1.2155 YZ -1.7443 ZZ -21.8011 + Octopole Moments (Debye-Ang^2) + XXX -13.2643 XXY 2.8558 XYY -2.8074 + YYY 3.2266 XXZ 2.3111 XYZ 1.8445 + YYZ 2.7040 XZZ -1.1400 YZZ 1.6034 + ZZZ 4.0053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.7510 XXXY -1.6650 XXYY -39.1203 + XYYY -0.9691 YYYY -60.7566 XXXZ 3.4613 + XXYZ -3.1124 XYYZ -0.2337 YYYZ -6.3984 + XXZZ -38.7308 XYZZ -1.9279 YYZZ -16.7433 + XZZZ 1.5579 YZZZ -3.2282 ZZZZ -40.9836 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009887 0.0015025 -0.0020859 0.0001057 0.0001626 -0.0002723 + 2 0.0005029 -0.0031155 0.0003060 -0.0001621 -0.0001252 0.0001619 + 3 0.0003002 -0.0035953 0.0054215 -0.0001027 0.0000161 0.0000776 + 7 8 9 10 + 1 -0.0003252 -0.0000663 0.0011091 0.0008585 + 2 0.0013488 0.0008183 0.0000248 0.0002399 + 3 0.0015475 0.0003861 -0.0014729 -0.0025781 + Max gradient component = 5.422E-03 + RMS gradient = 1.594E-03 + Gradient time: CPU 5.93 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3069965793 -0.2311076735 -0.1817418793 + 2 C -0.0117531299 0.4579113460 0.1100523432 + 3 N -1.1255304269 -0.4444077441 -0.1573606232 + 4 H 2.1470473677 0.4460286929 -0.0336173571 + 5 H 1.3232448968 -0.5993175556 -1.2061129434 + 6 H 1.4445638567 -1.0838843361 0.4847711170 + 7 H -0.1258533334 1.3323748786 -0.5325788997 + 8 H 0.0008300062 0.8445162964 1.1390772854 + 9 H -1.1430984389 -1.2095500845 0.5017673841 + 10 H -2.0124505245 0.0358337128 -0.1238986866 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152360296 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942542 0.024621 0.045030 0.073460 0.079666 0.083147 + 0.083877 0.111454 0.135088 0.159945 0.160000 0.162130 + 0.166115 0.233870 0.331139 0.344561 0.346905 0.349283 + 0.349566 0.355980 0.373014 0.455670 0.472014 1.076979 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000053 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00008711 + Step Taken. Stepsize is 0.052548 + + Maximum Tolerance Cnvgd? + Gradient 0.001197 0.000300 NO + Displacement 0.026865 0.001200 NO + Energy change -0.000336 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049678 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3088389155 -0.2302747856 -0.1823436430 + 2 C -0.0128905883 0.4559867357 0.1130404356 + 3 N -1.1243253442 -0.4482545657 -0.1590933035 + 4 H 2.1464354661 0.4497404793 -0.0333297900 + 5 H 1.3228889305 -0.5944823100 -1.2081380328 + 6 H 1.4520782213 -1.0855248325 0.4801898079 + 7 H -0.1244476064 1.3270338211 -0.5341756602 + 8 H 0.0004206001 0.8389431527 1.1424091592 + 9 H -1.1554732664 -1.2017150855 0.5143166930 + 10 H -2.0095284749 0.0369449233 -0.1325179258 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1784116998 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518280 + N ( 3) 2.443019 1.458423 + H ( 4) 1.089125 2.164290 3.394125 + H ( 5) 1.088622 2.152511 2.666596 1.774487 + H ( 6) 1.091293 2.158052 2.729955 1.761498 1.763027 + H ( 7) 2.145532 1.090897 2.071736 2.485438 2.498246 3.055292 + H ( 8) 2.147127 1.098377 2.148451 2.477745 3.054293 2.499884 + H ( 9) 2.738954 2.052923 1.011016 3.732268 3.078614 2.610362 + H ( 10) 3.329482 2.054862 1.009807 4.177592 3.558183 3.690267 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750646 + H ( 9) 2.925222 2.427937 + H ( 10) 2.319308 2.511680 1.637707 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0961117279 3.50E-02 + 2 -134.9357945705 1.34E-02 + 3 -135.0994461111 4.03E-03 + 4 -135.1209506536 2.95E-03 + 5 -135.1521452028 2.71E-04 + 6 -135.1524045995 6.53E-05 + 7 -135.1524219935 1.34E-05 + 8 -135.1524227659 2.02E-06 + 9 -135.1524227830 7.67E-07 + 10 -135.1524227855 2.19E-07 + 11 -135.1524227858 3.22E-08 + 12 -135.1524227856 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.88 s + SCF energy in the final basis set = -135.1524227856 + Total energy in the final basis set = -135.1524227856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.301 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.224 + 0.246 0.296 0.309 0.349 0.372 0.379 0.442 0.462 + 0.479 0.497 0.507 0.517 0.522 0.538 0.549 0.584 + 0.587 0.620 0.641 0.685 0.761 0.774 0.848 0.858 + 0.891 0.949 0.969 1.012 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.207 1.210 1.253 1.275 + 1.326 1.335 1.377 1.398 1.415 1.424 1.470 1.529 + 1.555 1.573 1.609 1.667 1.680 1.726 1.823 1.873 + 2.236 2.296 2.319 2.340 2.432 2.445 2.484 2.541 + 2.575 2.636 2.670 2.769 2.806 2.821 2.836 2.858 + 2.891 2.918 2.959 2.978 2.989 3.023 3.066 3.077 + 3.091 3.111 3.140 3.161 3.210 3.264 3.292 3.314 + 3.320 3.339 3.390 3.413 3.428 3.439 3.474 3.487 + 3.515 3.530 3.536 3.614 3.631 3.671 3.739 3.761 + 3.768 3.790 3.812 3.820 3.851 3.896 3.914 3.938 + 3.958 3.975 3.997 4.014 4.033 4.074 4.105 4.117 + 4.159 4.179 4.212 4.254 4.285 4.316 4.345 4.349 + 4.397 4.422 4.500 4.635 4.691 4.762 4.791 4.824 + 4.827 4.876 4.918 4.956 5.004 5.039 5.053 5.140 + 5.219 5.281 5.299 5.315 5.346 5.381 5.394 5.464 + 5.489 5.531 5.668 5.738 5.804 5.810 5.870 5.900 + 5.971 6.105 6.133 6.727 12.064 12.986 13.440 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.686 -0.563 -0.532 + -0.488 -0.428 -0.427 -0.402 -0.301 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.150 0.167 0.172 0.224 + 0.246 0.296 0.309 0.349 0.372 0.379 0.442 0.462 + 0.479 0.497 0.507 0.517 0.522 0.538 0.549 0.584 + 0.587 0.620 0.641 0.685 0.761 0.774 0.848 0.858 + 0.891 0.949 0.969 1.012 1.018 1.037 1.095 1.119 + 1.129 1.157 1.178 1.201 1.207 1.210 1.253 1.275 + 1.326 1.335 1.377 1.398 1.415 1.424 1.470 1.529 + 1.555 1.573 1.609 1.667 1.680 1.726 1.823 1.873 + 2.236 2.296 2.319 2.340 2.432 2.445 2.484 2.541 + 2.575 2.636 2.670 2.769 2.806 2.821 2.836 2.858 + 2.891 2.918 2.959 2.978 2.989 3.023 3.066 3.077 + 3.091 3.111 3.140 3.161 3.210 3.264 3.292 3.314 + 3.320 3.339 3.390 3.413 3.428 3.439 3.474 3.487 + 3.515 3.530 3.536 3.614 3.631 3.671 3.739 3.761 + 3.768 3.790 3.812 3.820 3.851 3.896 3.914 3.938 + 3.958 3.975 3.997 4.014 4.033 4.074 4.105 4.117 + 4.159 4.179 4.212 4.254 4.285 4.316 4.345 4.349 + 4.397 4.422 4.500 4.635 4.691 4.762 4.791 4.824 + 4.827 4.876 4.918 4.956 5.004 5.039 5.053 5.140 + 5.219 5.281 5.299 5.315 5.346 5.381 5.394 5.464 + 5.489 5.531 5.668 5.738 5.804 5.810 5.870 5.900 + 5.971 6.105 6.133 6.727 12.064 12.986 13.440 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318907 0.000000 + 2 C -0.108022 0.000000 + 3 N -0.425268 0.000000 + 4 H 0.097574 0.000000 + 5 H 0.117668 0.000000 + 6 H 0.099018 0.000000 + 7 H 0.105813 0.000000 + 8 H 0.085930 0.000000 + 9 H 0.171387 0.000000 + 10 H 0.174807 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3008 Y 0.4564 Z 1.0810 + Tot 1.2114 + Quadrupole Moments (Debye-Ang) + XX -19.3737 XY -0.3799 YY -20.4806 + XZ -1.2181 YZ -1.7708 ZZ -21.7550 + Octopole Moments (Debye-Ang^2) + XXX -13.3247 XXY 2.8509 XYY -2.7703 + YYY 3.3717 XXZ 2.3196 XYZ 1.8828 + YYZ 2.7261 XZZ -1.2032 YZZ 1.6308 + ZZZ 4.0284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.2664 XXXY -1.7233 XXYY -39.1390 + XYYY -1.1211 YYYY -60.8243 XXXZ 3.5334 + XXYZ -3.1784 XYYZ -0.2601 YYYZ -6.4354 + XXZZ -38.7347 XYZZ -1.9203 YYZZ -16.7276 + XZZZ 1.5583 YZZZ -3.2612 ZZZZ -41.0339 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004358 -0.0002840 -0.0008496 0.0000425 0.0000544 -0.0000317 + 2 0.0003450 -0.0016659 0.0003729 -0.0001228 -0.0001588 -0.0000263 + 3 -0.0001101 -0.0021541 0.0040148 -0.0000084 0.0000203 0.0000812 + 7 8 9 10 + 1 0.0000043 0.0002702 0.0005717 0.0006580 + 2 0.0008275 0.0002983 -0.0001062 0.0002362 + 3 0.0008847 0.0002592 -0.0009121 -0.0020756 + Max gradient component = 4.015E-03 + RMS gradient = 1.041E-03 + Gradient time: CPU 6.10 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3088389155 -0.2302747856 -0.1823436430 + 2 C -0.0128905883 0.4559867357 0.1130404356 + 3 N -1.1243253442 -0.4482545657 -0.1590933035 + 4 H 2.1464354661 0.4497404793 -0.0333297900 + 5 H 1.3228889305 -0.5944823100 -1.2081380328 + 6 H 1.4520782213 -1.0855248325 0.4801898079 + 7 H -0.1244476064 1.3270338211 -0.5341756602 + 8 H 0.0004206001 0.8389431527 1.1424091592 + 9 H -1.1554732664 -1.2017150855 0.5143166930 + 10 H -2.0095284749 0.0369449233 -0.1325179258 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152422786 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015039 0.045063 0.073636 0.080818 0.083046 0.083879 + 0.106311 0.133950 0.159702 0.159991 0.160000 0.163902 + 0.166465 0.233651 0.328678 0.339975 0.347207 0.348266 + 0.349553 0.350173 0.378588 0.454919 0.459108 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005932 + Step Taken. Stepsize is 0.053887 + + Maximum Tolerance Cnvgd? + Gradient 0.001108 0.000300 NO + Displacement 0.027428 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049398 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3120137192 -0.2298335424 -0.1830887849 + 2 C -0.0123899221 0.4532794691 0.1141530412 + 3 N -1.1236353194 -0.4526518997 -0.1625897850 + 4 H 2.1472025227 0.4527465272 -0.0320729358 + 5 H 1.3251715809 -0.5894158916 -1.2104675965 + 6 H 1.4581314398 -1.0873312310 0.4757880376 + 7 H -0.1265031484 1.3220642143 -0.5350714698 + 8 H -0.0021128834 0.8324395880 1.1438405037 + 9 H -1.1674064421 -1.1919309538 0.5272948308 + 10 H -2.0064746940 0.0390312527 -0.1374281007 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1288690379 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519553 + N ( 3) 2.445906 1.460193 + H ( 4) 1.089156 2.164537 3.396345 + H ( 5) 1.088568 2.151954 2.667097 1.774951 + H ( 6) 1.091225 2.160253 2.734203 1.761982 1.763252 + H ( 7) 2.145136 1.090551 2.069452 2.485650 2.493447 3.055829 + H ( 8) 2.148510 1.097326 2.148495 2.479213 3.053870 2.502824 + H ( 9) 2.752781 2.052186 1.012122 3.742257 3.097707 2.628125 + H ( 10) 3.329675 2.052138 1.010837 4.175559 3.556153 3.694350 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753269 + H ( 9) 2.921006 2.415805 + H ( 10) 2.310538 2.507711 1.631306 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926211788 3.50E-02 + 2 -134.9354084617 1.34E-02 + 3 -135.0994093452 4.03E-03 + 4 -135.1209341752 2.95E-03 + 5 -135.1521751471 2.74E-04 + 6 -135.1524411452 6.56E-05 + 7 -135.1524587215 1.35E-05 + 8 -135.1524595046 2.03E-06 + 9 -135.1524595218 7.78E-07 + 10 -135.1524595244 2.19E-07 + 11 -135.1524595247 3.23E-08 + 12 -135.1524595246 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.53 s + SCF energy in the final basis set = -135.1524595246 + Total energy in the final basis set = -135.1524595246 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.150 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.372 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.522 0.538 0.548 0.584 + 0.587 0.620 0.641 0.684 0.760 0.773 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.207 1.210 1.254 1.277 + 1.325 1.335 1.377 1.399 1.415 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.675 1.724 1.821 1.871 + 2.236 2.297 2.318 2.340 2.434 2.443 2.482 2.538 + 2.576 2.635 2.669 2.770 2.805 2.820 2.836 2.858 + 2.892 2.916 2.960 2.978 2.987 3.023 3.064 3.078 + 3.092 3.112 3.141 3.161 3.209 3.263 3.293 3.313 + 3.320 3.338 3.388 3.413 3.429 3.439 3.473 3.488 + 3.513 3.527 3.533 3.612 3.629 3.673 3.735 3.762 + 3.769 3.787 3.811 3.821 3.853 3.895 3.912 3.939 + 3.957 3.975 3.995 4.012 4.032 4.072 4.102 4.115 + 4.158 4.179 4.210 4.253 4.284 4.315 4.344 4.347 + 4.404 4.418 4.501 4.636 4.692 4.764 4.791 4.824 + 4.826 4.875 4.915 4.959 5.007 5.037 5.051 5.140 + 5.217 5.280 5.298 5.313 5.345 5.386 5.393 5.463 + 5.492 5.533 5.659 5.735 5.802 5.811 5.865 5.895 + 5.965 6.097 6.129 6.731 12.044 12.963 13.435 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.983 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.150 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.372 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.522 0.538 0.548 0.584 + 0.587 0.620 0.641 0.684 0.760 0.773 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.207 1.210 1.254 1.277 + 1.325 1.335 1.377 1.399 1.415 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.675 1.724 1.821 1.871 + 2.236 2.297 2.318 2.340 2.434 2.443 2.482 2.538 + 2.576 2.635 2.669 2.770 2.805 2.820 2.836 2.858 + 2.892 2.916 2.960 2.978 2.987 3.023 3.064 3.078 + 3.092 3.112 3.141 3.161 3.209 3.263 3.293 3.313 + 3.320 3.338 3.388 3.413 3.429 3.439 3.473 3.488 + 3.513 3.527 3.533 3.612 3.629 3.673 3.735 3.762 + 3.769 3.787 3.811 3.821 3.853 3.895 3.912 3.939 + 3.957 3.975 3.995 4.012 4.032 4.072 4.102 4.115 + 4.158 4.179 4.210 4.253 4.284 4.315 4.344 4.347 + 4.404 4.418 4.501 4.636 4.692 4.764 4.791 4.824 + 4.826 4.875 4.915 4.959 5.007 5.037 5.051 5.140 + 5.217 5.280 5.298 5.313 5.345 5.386 5.393 5.463 + 5.492 5.533 5.659 5.735 5.802 5.811 5.865 5.895 + 5.965 6.097 6.129 6.731 12.044 12.963 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318068 0.000000 + 2 C -0.110415 0.000000 + 3 N -0.423166 0.000000 + 4 H 0.097450 0.000000 + 5 H 0.117687 0.000000 + 6 H 0.099259 0.000000 + 7 H 0.106097 0.000000 + 8 H 0.087022 0.000000 + 9 H 0.170392 0.000000 + 10 H 0.173742 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3060 Y 0.4856 Z 1.1012 + Tot 1.2418 + Quadrupole Moments (Debye-Ang) + XX -19.3791 XY -0.4027 YY -20.5507 + XZ -1.2433 YZ -1.7962 ZZ -21.7122 + Octopole Moments (Debye-Ang^2) + XXX -13.3588 XXY 2.8831 XYY -2.7271 + YYY 3.5702 XXZ 2.3836 XYZ 1.9242 + YYZ 2.7702 XZZ -1.2648 YZZ 1.6656 + ZZZ 4.1106 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.9601 XXXY -1.7992 XXYY -39.2103 + XYYY -1.3176 YYYY -60.8933 XXXZ 3.5026 + XXYZ -3.2459 XYYZ -0.2860 YYYZ -6.4582 + XXZZ -38.7679 XYZZ -1.9225 YYZZ -16.7147 + XZZZ 1.5222 YZZZ -3.2958 ZZZZ -41.0716 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002362 -0.0004522 -0.0000269 0.0000081 -0.0000819 0.0000437 + 2 -0.0000201 -0.0005085 0.0003486 -0.0000502 -0.0001063 -0.0000560 + 3 -0.0002307 -0.0009800 0.0022393 0.0000328 0.0000138 0.0000466 + 7 8 9 10 + 1 -0.0002365 0.0002567 0.0000480 0.0002048 + 2 0.0003439 -0.0001248 -0.0000877 0.0002613 + 3 0.0005313 0.0000071 -0.0002699 -0.0013902 + Max gradient component = 2.239E-03 + RMS gradient = 5.586E-04 + Gradient time: CPU 6.03 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3120137192 -0.2298335424 -0.1830887849 + 2 C -0.0123899221 0.4532794691 0.1141530412 + 3 N -1.1236353194 -0.4526518997 -0.1625897850 + 4 H 2.1472025227 0.4527465272 -0.0320729358 + 5 H 1.3251715809 -0.5894158916 -1.2104675965 + 6 H 1.4581314398 -1.0873312310 0.4757880376 + 7 H -0.1265031484 1.3220642143 -0.5350714698 + 8 H -0.0021128834 0.8324395880 1.1438405037 + 9 H -1.1674064421 -1.1919309538 0.5272948308 + 10 H -2.0064746940 0.0390312527 -0.1374281007 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152459525 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013264 0.045116 0.070752 0.077382 0.083038 0.083888 + 0.097802 0.134209 0.159724 0.159988 0.160427 0.165021 + 0.166752 0.233326 0.330348 0.339745 0.347188 0.347928 + 0.349560 0.349842 0.378371 0.455457 0.460412 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001080 + Step Taken. Stepsize is 0.019200 + + Maximum Tolerance Cnvgd? + Gradient 0.000530 0.000300 NO + Displacement 0.010841 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016381 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3129326550 -0.2298467414 -0.1834041783 + 2 C -0.0116528855 0.4524738600 0.1133534550 + 3 N -1.1233809901 -0.4546480592 -0.1644833738 + 4 H 2.1477979969 0.4527667925 -0.0309285493 + 5 H 1.3270648893 -0.5876075706 -1.2113902092 + 6 H 1.4583017806 -1.0883326138 0.4742056290 + 7 H -0.1280908113 1.3216314157 -0.5349221744 + 8 H -0.0041303114 0.8306534736 1.1432569457 + 9 H -1.1696580941 -1.1882379790 0.5318557839 + 10 H -2.0051873763 0.0395449549 -0.1371855878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1123368271 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519261 + N ( 3) 2.446736 1.461507 + H ( 4) 1.089133 2.164266 3.397330 + H ( 5) 1.088553 2.151483 2.668029 1.774675 + H ( 6) 1.091137 2.159876 2.733965 1.762258 1.763287 + H ( 7) 2.146438 1.090529 2.069540 2.487691 2.494049 3.056617 + H ( 8) 2.149266 1.097168 2.148233 2.480384 3.054162 2.503766 + H ( 9) 2.755607 2.051355 1.012514 3.743680 3.103754 2.630490 + H ( 10) 3.329359 2.051209 1.011214 4.174845 3.556844 3.693462 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752915 + H ( 9) 2.919302 2.410018 + H ( 10) 2.307690 2.503920 1.628857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0913618205 3.49E-02 + 2 -134.9352566057 1.34E-02 + 3 -135.0993908561 4.03E-03 + 4 -135.1209202934 2.95E-03 + 5 -135.1521790235 2.75E-04 + 6 -135.1524477139 6.58E-05 + 7 -135.1524653996 1.35E-05 + 8 -135.1524661877 2.04E-06 + 9 -135.1524662050 7.84E-07 + 10 -135.1524662077 2.19E-07 + 11 -135.1524662079 3.24E-08 + 12 -135.1524662078 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.68 s + SCF energy in the final basis set = -135.1524662078 + Total energy in the final basis set = -135.1524662078 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.533 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.548 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.635 2.668 2.771 2.804 2.820 2.836 2.857 + 2.892 2.915 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.209 3.263 3.293 3.313 + 3.319 3.338 3.388 3.414 3.429 3.439 3.474 3.488 + 3.512 3.527 3.533 3.611 3.628 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.912 3.940 + 3.956 3.975 3.996 4.012 4.032 4.072 4.101 4.114 + 4.157 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.407 4.416 4.501 4.637 4.692 4.765 4.791 4.824 + 4.827 4.876 4.914 4.960 5.008 5.036 5.051 5.140 + 5.217 5.279 5.298 5.312 5.345 5.386 5.393 5.461 + 5.493 5.534 5.656 5.733 5.802 5.812 5.864 5.893 + 5.963 6.094 6.127 6.733 12.034 12.950 13.437 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.533 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.348 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.548 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.635 2.668 2.771 2.804 2.820 2.836 2.857 + 2.892 2.915 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.209 3.263 3.293 3.313 + 3.319 3.338 3.388 3.414 3.429 3.439 3.474 3.488 + 3.512 3.527 3.533 3.611 3.628 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.912 3.940 + 3.956 3.975 3.996 4.012 4.032 4.072 4.101 4.114 + 4.157 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.407 4.416 4.501 4.637 4.692 4.765 4.791 4.824 + 4.827 4.876 4.914 4.960 5.008 5.036 5.051 5.140 + 5.217 5.279 5.298 5.312 5.345 5.386 5.393 5.461 + 5.493 5.534 5.656 5.733 5.802 5.812 5.864 5.893 + 5.963 6.094 6.127 6.733 12.034 12.950 13.437 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317674 0.000000 + 2 C -0.111365 0.000000 + 3 N -0.422329 0.000000 + 4 H 0.097455 0.000000 + 5 H 0.117735 0.000000 + 6 H 0.099323 0.000000 + 7 H 0.106229 0.000000 + 8 H 0.087420 0.000000 + 9 H 0.169937 0.000000 + 10 H 0.173270 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3029 Y 0.4980 Z 1.1119 + Tot 1.2554 + Quadrupole Moments (Debye-Ang) + XX -19.3845 XY -0.4195 YY -20.5752 + XZ -1.2620 YZ -1.8044 ZZ -21.7014 + Octopole Moments (Debye-Ang^2) + XXX -13.3433 XXY 2.9084 XYY -2.7060 + YYY 3.6578 XXZ 2.4255 XYZ 1.9385 + YYZ 2.7968 XZZ -1.2810 YZZ 1.6791 + ZZZ 4.1657 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1564 XXXY -1.8450 XXYY -39.2511 + XYYY -1.4059 YYYY -60.9473 XXXZ 3.4474 + XXYZ -3.2630 XYYZ -0.2960 YYYZ -6.4634 + XXZZ -38.7709 XYZZ -1.9290 YYZZ -16.7185 + XZZZ 1.4939 YZZZ -3.3081 ZZZZ -41.0779 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002387 0.0002491 -0.0000466 -0.0000139 -0.0000847 0.0000192 + 2 -0.0001421 -0.0003077 0.0000994 -0.0000425 -0.0000675 -0.0000352 + 3 -0.0001327 -0.0008932 0.0015645 0.0000022 0.0000116 0.0000227 + 7 8 9 10 + 1 -0.0004595 0.0000927 -0.0000772 0.0000822 + 2 0.0003498 -0.0001339 -0.0000127 0.0002924 + 3 0.0005972 -0.0000324 -0.0000300 -0.0011099 + Max gradient component = 1.564E-03 + RMS gradient = 4.310E-04 + Gradient time: CPU 6.05 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3129326550 -0.2298467414 -0.1834041783 + 2 C -0.0116528855 0.4524738600 0.1133534550 + 3 N -1.1233809901 -0.4546480592 -0.1644833738 + 4 H 2.1477979969 0.4527667925 -0.0309285493 + 5 H 1.3270648893 -0.5876075706 -1.2113902092 + 6 H 1.4583017806 -1.0883326138 0.4742056290 + 7 H -0.1280908113 1.3216314157 -0.5349221744 + 8 H -0.0041303114 0.8306534736 1.1432569457 + 9 H -1.1696580941 -1.1882379790 0.5318557839 + 10 H -2.0051873763 0.0395449549 -0.1371855878 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152466208 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013928 0.043335 0.057063 0.076091 0.083043 0.083893 + 0.099380 0.134396 0.159473 0.159972 0.160256 0.162473 + 0.165674 0.233880 0.330805 0.341446 0.347127 0.347515 + 0.349406 0.349620 0.360517 0.455547 0.461792 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000182 + Step Taken. Stepsize is 0.005804 + + Maximum Tolerance Cnvgd? + Gradient 0.000199 0.000300 YES + Displacement 0.002703 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006075 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3128717072 -0.2298261307 -0.1834875094 + 2 C -0.0113582228 0.4524383439 0.1125952296 + 3 N -1.1233684242 -0.4552945541 -0.1650219109 + 4 H 2.1481217807 0.4521354477 -0.0301495188 + 5 H 1.3279938993 -0.5870031422 -1.2116773901 + 6 H 1.4570734404 -1.0887929338 0.4737030820 + 7 H -0.1285005042 1.3222298328 -0.5347726100 + 8 H -0.0048407697 0.8307377375 1.1425692688 + 9 H -1.1689808732 -1.1874810494 0.5329192905 + 10 H -2.0050151803 0.0392539811 -0.1363201909 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1105255331 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518794 + N ( 3) 2.446721 1.462059 + H ( 4) 1.089140 2.164193 3.397686 + H ( 5) 1.088567 2.151279 2.668710 1.774381 + H ( 6) 1.091108 2.159186 2.732759 1.762349 1.763225 + H ( 7) 2.147052 1.090571 2.070283 2.488919 2.494944 3.056812 + H ( 8) 2.149323 1.097269 2.148203 2.480697 3.054327 2.503832 + H ( 9) 2.754983 2.050877 1.012571 3.742801 3.104686 2.628575 + H ( 10) 3.329114 2.051182 1.011288 4.174960 3.557744 3.691975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752236 + H ( 9) 2.919112 2.408340 + H ( 10) 2.307834 2.502539 1.628408 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0911665070 3.49E-02 + 2 -134.9352196555 1.34E-02 + 3 -135.0993826162 4.03E-03 + 4 -135.1209158076 2.95E-03 + 5 -135.1521795355 2.75E-04 + 6 -135.1524487569 6.59E-05 + 7 -135.1524664834 1.35E-05 + 8 -135.1524672728 2.04E-06 + 9 -135.1524672902 7.86E-07 + 10 -135.1524672929 2.19E-07 + 11 -135.1524672931 3.23E-08 + 12 -135.1524672930 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.80 s + SCF energy in the final basis set = -135.1524672930 + Total energy in the final basis set = -135.1524672930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.114 + 4.156 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.408 4.416 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.008 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.032 12.945 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.095 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.820 1.870 + 2.236 2.297 2.317 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.734 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.114 + 4.156 4.179 4.210 4.254 4.284 4.315 4.343 4.347 + 4.408 4.416 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.008 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.032 12.945 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317557 0.000000 + 2 C -0.111569 0.000000 + 3 N -0.422146 0.000000 + 4 H 0.097475 0.000000 + 5 H 0.117758 0.000000 + 6 H 0.099301 0.000000 + 7 H 0.106275 0.000000 + 8 H 0.087476 0.000000 + 9 H 0.169827 0.000000 + 10 H 0.173160 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3001 Y 0.5012 Z 1.1152 + Tot 1.2589 + Quadrupole Moments (Debye-Ang) + XX -19.3864 XY -0.4256 YY -20.5801 + XZ -1.2693 YZ -1.8061 ZZ -21.7011 + Octopole Moments (Debye-Ang^2) + XXX -13.3261 XXY 2.9184 XYY -2.6979 + YYY 3.6814 XXZ 2.4398 XYZ 1.9415 + YYZ 2.8074 XZZ -1.2810 YZZ 1.6818 + ZZZ 4.1862 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1467 XXXY -1.8659 XXYY -39.2675 + XYYY -1.4356 YYYY -60.9745 XXXZ 3.4220 + XXYZ -3.2615 XYYZ -0.2986 YYYZ -6.4630 + XXZZ -38.7650 XYZZ -1.9331 YYZZ -16.7233 + XZZZ 1.4840 YZZZ -3.3094 ZZZZ -41.0749 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000698 0.0006930 -0.0002216 0.0000068 -0.0000571 -0.0000124 + 2 -0.0000955 -0.0004079 -0.0000918 -0.0000549 -0.0000537 -0.0000205 + 3 -0.0000356 -0.0010572 0.0014471 -0.0000283 0.0000067 0.0000147 + 7 8 9 10 + 1 -0.0005099 0.0000203 -0.0000582 0.0000691 + 2 0.0004429 -0.0000612 0.0000411 0.0003015 + 3 0.0007013 -0.0000039 0.0000098 -0.0010547 + Max gradient component = 1.447E-03 + RMS gradient = 4.512E-04 + Gradient time: CPU 5.92 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3128717072 -0.2298261307 -0.1834875094 + 2 C -0.0113582228 0.4524383439 0.1125952296 + 3 N -1.1233684242 -0.4552945541 -0.1650219109 + 4 H 2.1481217807 0.4521354477 -0.0301495188 + 5 H 1.3279938993 -0.5870031422 -1.2116773901 + 6 H 1.4570734404 -1.0887929338 0.4737030820 + 7 H -0.1285005042 1.3222298328 -0.5347726100 + 8 H -0.0048407697 0.8307377375 1.1425692688 + 9 H -1.1689808732 -1.1874810494 0.5329192905 + 10 H -2.0050151803 0.0392539811 -0.1363201909 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152467293 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014244 0.032786 0.061684 0.076222 0.083039 0.083842 + 0.101737 0.134015 0.155367 0.159868 0.160041 0.162221 + 0.165751 0.233770 0.325492 0.339851 0.347207 0.348283 + 0.349438 0.350191 0.358007 0.455544 0.459694 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002467 + + Maximum Tolerance Cnvgd? + Gradient 0.000064 0.000300 YES + Displacement 0.001752 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1124048038 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518628 + N ( 3) 2.446537 1.462112 + H ( 4) 1.089144 2.164191 3.397662 + H ( 5) 1.088584 2.151299 2.669052 1.774274 + H ( 6) 1.091115 2.158956 2.731987 1.762373 1.763157 + H ( 7) 2.147140 1.090591 2.070621 2.489323 2.495142 3.056809 + H ( 8) 2.149249 1.097332 2.148230 2.480521 3.054393 2.503941 + H ( 9) 2.754403 2.050714 1.012568 3.742144 3.104801 2.627287 + H ( 10) 3.328927 2.051164 1.011274 4.174996 3.558122 3.691188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751979 + H ( 9) 2.919220 2.408160 + H ( 10) 2.308160 2.502324 1.628443 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912695622 3.49E-02 + 2 -134.9352207135 1.34E-02 + 3 -135.0993796151 4.03E-03 + 4 -135.1209147963 2.95E-03 + 5 -135.1521798229 2.75E-04 + 6 -135.1524489245 6.59E-05 + 7 -135.1524666571 1.35E-05 + 8 -135.1524674467 2.04E-06 + 9 -135.1524674641 7.86E-07 + 10 -135.1524674667 2.19E-07 + 11 -135.1524674670 3.23E-08 + 12 -135.1524674668 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.37 s + SCF energy in the final basis set = -135.1524674668 + Total energy in the final basis set = -135.1524674668 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317533 0.000000 + 2 C -0.111563 0.000000 + 3 N -0.422118 0.000000 + 4 H 0.097474 0.000000 + 5 H 0.117762 0.000000 + 6 H 0.099270 0.000000 + 7 H 0.106284 0.000000 + 8 H 0.087448 0.000000 + 9 H 0.169824 0.000000 + 10 H 0.173151 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2995 Y 0.5015 Z 1.1155 + Tot 1.2592 + Quadrupole Moments (Debye-Ang) + XX -19.3868 XY -0.4267 YY -20.5803 + XZ -1.2705 YZ -1.8063 ZZ -21.7015 + Octopole Moments (Debye-Ang^2) + XXX -13.3201 XXY 2.9200 XYY -2.6956 + YYY 3.6840 XXZ 2.4414 XYZ 1.9420 + YYZ 2.8098 XZZ -1.2801 YZZ 1.6817 + ZZZ 4.1887 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1163 XXXY -1.8713 XXYY -39.2703 + XYYY -1.4418 YYYY -60.9850 XXXZ 3.4198 + XXYZ -3.2581 XYYZ -0.2982 YYYZ -6.4619 + XXZZ -38.7590 XYZZ -1.9334 YYZZ -16.7252 + XZZZ 1.4847 YZZZ -3.3081 ZZZZ -41.0718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000159 0.0007670 -0.0002681 0.0000158 -0.0000389 -0.0000207 + 2 -0.0000558 -0.0004733 -0.0001406 -0.0000620 -0.0000572 -0.0000236 + 3 -0.0000028 -0.0011360 0.0014599 -0.0000374 0.0000013 0.0000106 + 7 8 9 10 + 1 -0.0004999 0.0000126 -0.0000395 0.0000877 + 2 0.0004837 -0.0000262 0.0000516 0.0003034 + 3 0.0007391 0.0000126 0.0000091 -0.0010564 + Max gradient component = 1.460E-03 + RMS gradient = 4.687E-04 + Gradient time: CPU 6.03 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152467467 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013702 0.014969 0.070930 0.076707 0.083045 0.083688 + 0.097923 0.134805 0.159096 0.160038 0.161532 0.164830 + 0.167780 0.235445 0.332439 0.340096 0.347159 0.347923 + 0.349555 0.349794 0.379953 0.455778 0.464530 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003653 + + Maximum Tolerance Cnvgd? + Gradient 0.000038 0.000300 YES + Displacement 0.002729 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518628 + N ( 3) 2.446537 1.462112 + H ( 4) 1.089144 2.164191 3.397662 + H ( 5) 1.088584 2.151299 2.669052 1.774274 + H ( 6) 1.091115 2.158956 2.731987 1.762373 1.763157 + H ( 7) 2.147140 1.090591 2.070621 2.489323 2.495142 3.056809 + H ( 8) 2.149249 1.097332 2.148230 2.480521 3.054393 2.503941 + H ( 9) 2.754403 2.050714 1.012568 3.742144 3.104801 2.627287 + H ( 10) 3.328927 2.051164 1.011274 4.174996 3.558122 3.691188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751979 + H ( 9) 2.919220 2.408160 + H ( 10) 2.308160 2.502324 1.628443 + + Final energy is -135.152467466832 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090591 +H 1 1.097332 2 106.403171 +N 1 1.462112 2 107.524848 3 -121.777842 0 +H 4 1.011274 1 110.731714 2 50.000005 0 +H 4 1.012568 1 110.611758 2 168.632573 0 +C 1 1.518628 2 109.663176 3 118.261632 0 +H 7 1.088584 1 110.111047 2 62.143893 0 +H 7 1.089144 1 111.107173 2 -58.873280 0 +H 7 1.091115 1 110.569135 2 -178.616469 0 +$end + +PES scan, value: -50.0000 energy: -135.1524674668 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518628 + N ( 3) 2.446537 1.462112 + H ( 4) 1.089144 2.164191 3.397662 + H ( 5) 1.088584 2.151299 2.669052 1.774274 + H ( 6) 1.091115 2.158956 2.731987 1.762373 1.763157 + H ( 7) 2.147140 1.090591 2.070621 2.489323 2.495142 3.056809 + H ( 8) 2.149249 1.097332 2.148230 2.480521 3.054393 2.503941 + H ( 9) 2.754403 2.050714 1.012568 3.742144 3.104801 2.627287 + H ( 10) 3.328927 2.051164 1.011274 4.174996 3.558122 3.691188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751979 + H ( 9) 2.919220 2.408160 + H ( 10) 2.308160 2.502324 1.628443 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912695593 3.49E-02 + 2 -134.9352207106 1.34E-02 + 3 -135.0993796122 4.03E-03 + 4 -135.1209147933 2.95E-03 + 5 -135.1521798199 2.75E-04 + 6 -135.1524489215 6.59E-05 + 7 -135.1524666541 1.35E-05 + 8 -135.1524674437 2.04E-06 + 9 -135.1524674611 7.86E-07 + 10 -135.1524674638 2.19E-07 + 11 -135.1524674640 3.23E-08 + 12 -135.1524674639 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.83 s wall 24.28 s + SCF energy in the final basis set = -135.1524674639 + Total energy in the final basis set = -135.1524674639 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.983 -0.823 -0.685 -0.561 -0.532 + -0.487 -0.429 -0.426 -0.402 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.168 0.171 0.224 + 0.246 0.297 0.309 0.349 0.371 0.379 0.441 0.462 + 0.480 0.497 0.507 0.517 0.521 0.538 0.547 0.585 + 0.587 0.619 0.640 0.684 0.759 0.772 0.849 0.858 + 0.891 0.948 0.969 1.011 1.017 1.039 1.096 1.120 + 1.129 1.157 1.178 1.201 1.206 1.210 1.255 1.278 + 1.325 1.335 1.377 1.399 1.414 1.424 1.469 1.529 + 1.554 1.574 1.609 1.667 1.674 1.724 1.821 1.870 + 2.236 2.297 2.318 2.340 2.434 2.443 2.481 2.538 + 2.577 2.636 2.668 2.771 2.804 2.819 2.836 2.857 + 2.891 2.914 2.960 2.977 2.986 3.024 3.063 3.078 + 3.093 3.112 3.142 3.161 3.210 3.263 3.294 3.313 + 3.319 3.338 3.387 3.414 3.429 3.439 3.474 3.489 + 3.512 3.527 3.532 3.611 3.627 3.673 3.733 3.762 + 3.769 3.785 3.810 3.821 3.854 3.894 3.911 3.940 + 3.956 3.975 3.997 4.012 4.032 4.072 4.100 4.115 + 4.156 4.179 4.210 4.254 4.284 4.316 4.343 4.347 + 4.408 4.415 4.500 4.636 4.692 4.765 4.792 4.823 + 4.827 4.876 4.913 4.960 5.007 5.036 5.050 5.140 + 5.216 5.280 5.298 5.312 5.345 5.386 5.393 5.461 + 5.494 5.534 5.655 5.733 5.802 5.812 5.864 5.893 + 5.962 6.093 6.126 6.733 12.031 12.945 13.439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317533 0.000000 + 2 C -0.111563 0.000000 + 3 N -0.422118 0.000000 + 4 H 0.097474 0.000000 + 5 H 0.117762 0.000000 + 6 H 0.099270 0.000000 + 7 H 0.106284 0.000000 + 8 H 0.087448 0.000000 + 9 H 0.169824 0.000000 + 10 H 0.173151 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2995 Y 0.5015 Z 1.1155 + Tot 1.2592 + Quadrupole Moments (Debye-Ang) + XX -19.3868 XY -0.4267 YY -20.5803 + XZ -1.2705 YZ -1.8063 ZZ -21.7015 + Octopole Moments (Debye-Ang^2) + XXX -13.3201 XXY 2.9200 XYY -2.6956 + YYY 3.6840 XXZ 2.4414 XYZ 1.9420 + YYZ 2.8098 XZZ -1.2801 YZZ 1.6817 + ZZZ 4.1887 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.1163 XXXY -1.8713 XXYY -39.2703 + XYYY -1.4418 YYYY -60.9850 XXXZ 3.4198 + XXYZ -3.2581 XYYZ -0.2982 YYYZ -6.4619 + XXZZ -38.7590 XYZZ -1.9334 YYZZ -16.7252 + XZZZ 1.4847 YZZZ -3.3081 ZZZZ -41.0718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000159 0.0007670 -0.0002681 0.0000158 -0.0000389 -0.0000207 + 2 -0.0000558 -0.0004733 -0.0001406 -0.0000620 -0.0000572 -0.0000236 + 3 -0.0000028 -0.0011360 0.0014599 -0.0000374 0.0000013 0.0000106 + 7 8 9 10 + 1 -0.0004999 0.0000126 -0.0000395 0.0000877 + 2 0.0004837 -0.0000262 0.0000516 0.0003034 + 3 0.0007391 0.0000126 0.0000091 -0.0010564 + Max gradient component = 1.460E-03 + RMS gradient = 4.687E-04 + Gradient time: CPU 6.00 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3127069085 -0.2298041808 -0.1835082853 + 2 C -0.0113616611 0.4525194532 0.1123082453 + 3 N -1.1233319621 -0.4554459811 -0.1649878338 + 4 H 2.1481696280 0.4517825066 -0.0296369119 + 5 H 1.3283569582 -0.5866898097 -1.2118089871 + 6 H 1.4563401150 -1.0890883898 0.4734025093 + 7 H -0.1285301526 1.3224848876 -0.5348550060 + 8 H -0.0049193593 0.8310891614 1.1422502169 + 9 H -1.1684246574 -1.1874526397 0.5331714855 + 10 H -2.0050089640 0.0390025250 -0.1359776923 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152467464 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -50.000 -40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056754 0.072896 0.079620 0.083061 + 0.083889 0.099892 0.133732 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218685 0.304991 0.339789 0.346841 + 0.347444 0.349117 0.349768 0.367011 0.455453 0.457599 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01601982 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01402964 + Step Taken. Stepsize is 0.171941 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171938 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.196570 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3283750562 -0.2353891131 -0.1881476170 + 2 C 0.0023363117 0.4433081607 0.1072483543 + 3 N -1.1291078352 -0.4494133704 -0.1388041037 + 4 H 2.1616502753 0.4497043017 -0.0380319573 + 5 H 1.3437330476 -0.5959679107 -1.2151669633 + 6 H 1.4760565229 -1.0917856229 0.4716410274 + 7 H -0.1842804362 1.3315970089 -0.4973235091 + 8 H 0.0015459378 0.8310547011 1.1337941863 + 9 H -1.1899030180 -1.1858519091 0.5534770398 + 10 H -2.0064090089 0.0511412865 -0.1883287169 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9369259376 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518640 + N ( 3) 2.467279 1.462074 + H ( 4) 1.089144 2.164205 3.412866 + H ( 5) 1.088587 2.151330 2.700922 1.774279 + H ( 6) 1.091121 2.158969 2.751757 1.762384 1.763141 + H ( 7) 2.199810 1.090592 2.047738 2.547955 2.562349 3.093282 + H ( 8) 2.155298 1.097335 2.130137 2.486897 3.058673 2.511960 + H ( 9) 2.791973 2.067539 1.012567 3.775955 3.145692 2.668874 + H ( 10) 3.347071 2.067902 1.011269 4.189768 3.563229 3.724165 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716281 + H ( 9) 2.907406 2.413344 + H ( 10) 2.248377 2.527480 1.657441 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17684 function pairs ( 22149 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0854211405 3.49E-02 + 2 -134.9343377317 1.34E-02 + 3 -135.0981128057 4.03E-03 + 4 -135.1195315392 2.95E-03 + 5 -135.1507204393 2.72E-04 + 6 -135.1509828439 6.53E-05 + 7 -135.1510003424 1.34E-05 + 8 -135.1510011183 2.14E-06 + 9 -135.1510011370 8.54E-07 + 10 -135.1510011401 2.11E-07 + 11 -135.1510011403 3.21E-08 + 12 -135.1510011401 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 24.99 s + SCF energy in the final basis set = -135.1510011401 + Total energy in the final basis set = -135.1510011401 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.520 -0.980 -0.822 -0.687 -0.564 -0.529 + -0.485 -0.432 -0.428 -0.402 -0.297 + -- Virtual -- + 0.067 0.103 0.109 0.130 0.151 0.169 0.170 0.226 + 0.247 0.296 0.306 0.350 0.372 0.377 0.442 0.460 + 0.481 0.497 0.507 0.515 0.527 0.539 0.550 0.584 + 0.587 0.618 0.639 0.686 0.756 0.777 0.844 0.858 + 0.893 0.950 0.968 1.016 1.024 1.034 1.092 1.117 + 1.125 1.147 1.177 1.196 1.205 1.217 1.258 1.277 + 1.326 1.338 1.374 1.402 1.417 1.424 1.463 1.529 + 1.558 1.578 1.608 1.661 1.685 1.724 1.825 1.865 + 2.239 2.290 2.314 2.322 2.425 2.442 2.489 2.542 + 2.575 2.640 2.671 2.761 2.808 2.816 2.831 2.856 + 2.887 2.925 2.957 2.971 3.002 3.032 3.055 3.084 + 3.086 3.118 3.139 3.165 3.212 3.266 3.282 3.305 + 3.315 3.320 3.400 3.417 3.424 3.436 3.482 3.490 + 3.521 3.534 3.543 3.602 3.609 3.665 3.738 3.761 + 3.766 3.775 3.803 3.824 3.852 3.885 3.916 3.943 + 3.966 3.979 4.006 4.028 4.047 4.068 4.097 4.110 + 4.158 4.183 4.217 4.241 4.283 4.309 4.323 4.351 + 4.366 4.425 4.486 4.640 4.680 4.765 4.789 4.810 + 4.837 4.895 4.936 4.947 5.010 5.026 5.058 5.142 + 5.225 5.280 5.289 5.309 5.327 5.353 5.391 5.448 + 5.477 5.517 5.668 5.738 5.796 5.811 5.874 5.899 + 5.976 6.111 6.144 6.709 11.959 12.943 13.421 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.520 -0.980 -0.822 -0.687 -0.564 -0.529 + -0.485 -0.432 -0.428 -0.402 -0.297 + -- Virtual -- + 0.067 0.103 0.109 0.130 0.151 0.169 0.170 0.226 + 0.247 0.296 0.306 0.350 0.372 0.377 0.442 0.460 + 0.481 0.497 0.507 0.515 0.527 0.539 0.550 0.584 + 0.587 0.618 0.639 0.686 0.756 0.777 0.844 0.858 + 0.893 0.950 0.968 1.016 1.024 1.034 1.092 1.117 + 1.125 1.147 1.177 1.196 1.205 1.217 1.258 1.277 + 1.326 1.338 1.374 1.402 1.417 1.424 1.463 1.529 + 1.558 1.578 1.608 1.661 1.685 1.724 1.825 1.865 + 2.239 2.290 2.314 2.322 2.425 2.442 2.489 2.542 + 2.575 2.640 2.671 2.761 2.808 2.816 2.831 2.856 + 2.887 2.925 2.957 2.971 3.002 3.032 3.055 3.084 + 3.086 3.118 3.139 3.165 3.212 3.266 3.282 3.305 + 3.315 3.320 3.400 3.417 3.424 3.436 3.482 3.490 + 3.521 3.534 3.543 3.602 3.609 3.665 3.738 3.761 + 3.766 3.775 3.803 3.824 3.852 3.885 3.916 3.943 + 3.966 3.979 4.006 4.028 4.047 4.068 4.097 4.110 + 4.158 4.183 4.217 4.241 4.283 4.309 4.323 4.351 + 4.366 4.425 4.486 4.640 4.680 4.765 4.789 4.810 + 4.837 4.895 4.936 4.947 5.010 5.026 5.058 5.142 + 5.225 5.280 5.289 5.309 5.327 5.353 5.391 5.448 + 5.477 5.517 5.668 5.738 5.796 5.811 5.874 5.899 + 5.976 6.111 6.144 6.709 11.959 12.943 13.421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.312107 0.000000 + 2 C -0.111507 0.000000 + 3 N -0.435292 0.000000 + 4 H 0.097649 0.000000 + 5 H 0.116139 0.000000 + 6 H 0.100748 0.000000 + 7 H 0.105348 0.000000 + 8 H 0.086698 0.000000 + 9 H 0.174462 0.000000 + 10 H 0.177861 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3155 Y 0.4941 Z 1.0113 + Tot 1.1689 + Quadrupole Moments (Debye-Ang) + XX -19.2330 XY -0.5210 YY -20.5145 + XZ -1.0243 YZ -1.8187 ZZ -21.7063 + Octopole Moments (Debye-Ang^2) + XXX -13.6471 XXY 2.9283 XYY -2.9258 + YYY 3.8501 XXZ 1.9261 XYZ 1.9956 + YYZ 2.8249 XZZ -1.5485 YZZ 1.5383 + ZZZ 3.8075 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.0488 XXXY -1.4897 XXYY -39.4382 + XYYY -1.2523 YYYY -60.4981 XXXZ 4.8826 + XXYZ -3.3752 XYYZ -0.1232 YYYZ -6.3227 + XXZZ -38.9296 XYZZ -1.7817 YYZZ -16.6555 + XZZZ 2.1124 YZZZ -3.1304 ZZZZ -40.8709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024081 0.0114698 -0.0041231 0.0002035 -0.0003208 0.0007090 + 2 -0.0024785 -0.0041363 0.0046611 -0.0001101 0.0001260 -0.0004854 + 3 0.0030607 -0.0092227 0.0063313 -0.0000573 0.0000876 -0.0001110 + 7 8 9 10 + 1 -0.0074187 -0.0031113 0.0018993 -0.0017159 + 2 0.0016574 0.0018039 -0.0027963 0.0017581 + 3 0.0059241 -0.0020430 0.0002474 -0.0042172 + Max gradient component = 1.147E-02 + RMS gradient = 4.000E-03 + Gradient time: CPU 5.98 s wall 6.62 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3283750562 -0.2353891131 -0.1881476170 + 2 C 0.0023363117 0.4433081607 0.1072483543 + 3 N -1.1291078352 -0.4494133704 -0.1388041037 + 4 H 2.1616502753 0.4497043017 -0.0380319573 + 5 H 1.3437330476 -0.5959679107 -1.2151669633 + 6 H 1.4760565229 -1.0917856229 0.4716410274 + 7 H -0.1842804362 1.3315970089 -0.4973235091 + 8 H 0.0015459378 0.8310547011 1.1337941863 + 9 H -1.1899030180 -1.1858519091 0.5534770398 + 10 H -2.0064090089 0.0511412865 -0.1883287169 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151001140 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.149 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964595 0.044999 0.061023 0.073045 0.081374 0.083166 + 0.083889 0.119211 0.138732 0.160000 0.162823 0.224129 + 0.310625 0.340690 0.346898 0.347766 0.349127 0.349780 + 0.367141 0.456159 0.462411 1.041024 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002880 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074255 + Step Taken. Stepsize is 0.076200 + + Maximum Tolerance Cnvgd? + Gradient 0.005491 0.000300 NO + Displacement 0.035165 0.001200 NO + Energy change 0.001466 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083766 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3201774553 -0.2315189089 -0.1903438818 + 2 C -0.0004763913 0.4451326280 0.1135975961 + 3 N -1.1228424453 -0.4573673180 -0.1352625281 + 4 H 2.1543662674 0.4522378969 -0.0400510703 + 5 H 1.3334961435 -0.5903528435 -1.2181477460 + 6 H 1.4651987896 -1.0887206484 0.4683640274 + 7 H -0.1625609841 1.3338908998 -0.4985862703 + 8 H 0.0104128596 0.8301910007 1.1425393331 + 9 H -1.1943892247 -1.1828702135 0.5650143539 + 10 H -1.9993856168 0.0377750397 -0.2067660736 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0668062581 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514716 + N ( 3) 2.454055 1.461555 + H ( 4) 1.089028 2.160325 3.402432 + H ( 5) 1.088724 2.150641 2.687736 1.774468 + H ( 6) 1.090744 2.150993 2.731470 1.762950 1.763530 + H ( 7) 2.178080 1.091298 2.064643 2.521055 2.541391 3.074677 + H ( 8) 2.149253 1.098685 2.138890 2.477480 3.056360 2.500627 + H ( 9) 2.792612 2.068719 1.010871 3.775427 3.149754 2.663008 + H ( 10) 3.330509 2.064997 1.009260 4.177706 3.539144 3.705150 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725377 + H ( 9) 2.920617 2.416092 + H ( 10) 2.266936 2.547123 1.653372 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000030 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17685 function pairs ( 22150 Cartesian) + Smallest overlap matrix eigenvalue = 8.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926062978 3.49E-02 + 2 -134.9353103055 1.34E-02 + 3 -135.0986000236 4.03E-03 + 4 -135.1200129015 2.95E-03 + 5 -135.1512279231 2.69E-04 + 6 -135.1514841341 6.54E-05 + 7 -135.1515016448 1.35E-05 + 8 -135.1515024253 2.07E-06 + 9 -135.1515024432 8.17E-07 + 10 -135.1515024461 2.15E-07 + 11 -135.1515024464 3.25E-08 + 12 -135.1515024462 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.13 s + SCF energy in the final basis set = -135.1515024462 + Total energy in the final basis set = -135.1515024462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.981 -0.823 -0.686 -0.564 -0.530 + -0.486 -0.431 -0.428 -0.401 -0.297 + -- Virtual -- + 0.068 0.104 0.109 0.130 0.151 0.169 0.170 0.227 + 0.247 0.296 0.307 0.351 0.372 0.377 0.443 0.461 + 0.480 0.498 0.508 0.515 0.528 0.541 0.551 0.583 + 0.587 0.619 0.640 0.684 0.754 0.782 0.845 0.860 + 0.893 0.952 0.969 1.015 1.022 1.036 1.092 1.121 + 1.129 1.151 1.178 1.197 1.204 1.217 1.254 1.278 + 1.326 1.333 1.375 1.405 1.419 1.424 1.465 1.527 + 1.557 1.578 1.606 1.662 1.684 1.724 1.825 1.871 + 2.240 2.292 2.315 2.324 2.430 2.448 2.488 2.547 + 2.575 2.638 2.670 2.766 2.808 2.818 2.833 2.857 + 2.888 2.925 2.958 2.974 3.003 3.031 3.058 3.083 + 3.088 3.115 3.142 3.165 3.211 3.267 3.286 3.305 + 3.315 3.323 3.401 3.416 3.425 3.438 3.483 3.488 + 3.522 3.532 3.547 3.610 3.612 3.666 3.740 3.765 + 3.769 3.781 3.806 3.822 3.855 3.891 3.911 3.944 + 3.966 3.982 4.003 4.027 4.042 4.069 4.102 4.115 + 4.158 4.187 4.218 4.244 4.284 4.314 4.328 4.354 + 4.368 4.425 4.488 4.637 4.680 4.765 4.788 4.815 + 4.835 4.892 4.929 4.947 5.003 5.032 5.062 5.140 + 5.226 5.284 5.296 5.312 5.339 5.359 5.398 5.454 + 5.479 5.524 5.674 5.737 5.800 5.810 5.878 5.903 + 5.977 6.114 6.140 6.717 11.968 12.973 13.452 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.981 -0.823 -0.686 -0.564 -0.530 + -0.486 -0.431 -0.428 -0.401 -0.297 + -- Virtual -- + 0.068 0.104 0.109 0.130 0.151 0.169 0.170 0.227 + 0.247 0.296 0.307 0.351 0.372 0.377 0.443 0.461 + 0.480 0.498 0.508 0.515 0.528 0.541 0.551 0.583 + 0.587 0.619 0.640 0.684 0.754 0.782 0.845 0.860 + 0.893 0.952 0.969 1.015 1.022 1.036 1.092 1.121 + 1.129 1.151 1.178 1.197 1.204 1.217 1.254 1.278 + 1.326 1.333 1.375 1.405 1.419 1.424 1.465 1.527 + 1.557 1.578 1.606 1.662 1.684 1.724 1.825 1.871 + 2.240 2.292 2.315 2.324 2.430 2.448 2.488 2.547 + 2.575 2.638 2.670 2.766 2.808 2.818 2.833 2.857 + 2.888 2.925 2.958 2.974 3.003 3.031 3.058 3.083 + 3.088 3.115 3.142 3.165 3.211 3.267 3.286 3.305 + 3.315 3.323 3.401 3.416 3.425 3.438 3.483 3.488 + 3.522 3.532 3.547 3.610 3.612 3.666 3.740 3.765 + 3.769 3.781 3.806 3.822 3.855 3.891 3.911 3.944 + 3.966 3.982 4.003 4.027 4.042 4.069 4.102 4.115 + 4.158 4.187 4.218 4.244 4.284 4.314 4.328 4.354 + 4.368 4.425 4.488 4.637 4.680 4.765 4.788 4.815 + 4.835 4.892 4.929 4.947 5.003 5.032 5.062 5.140 + 5.226 5.284 5.296 5.312 5.339 5.359 5.398 5.454 + 5.479 5.524 5.674 5.737 5.800 5.810 5.878 5.903 + 5.977 6.114 6.140 6.717 11.968 12.973 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.310869 0.000000 + 2 C -0.111546 0.000000 + 3 N -0.434189 0.000000 + 4 H 0.096361 0.000000 + 5 H 0.115872 0.000000 + 6 H 0.099761 0.000000 + 7 H 0.105163 0.000000 + 8 H 0.086570 0.000000 + 9 H 0.175069 0.000000 + 10 H 0.177808 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3502 Y 0.5064 Z 0.9934 + Tot 1.1687 + Quadrupole Moments (Debye-Ang) + XX -19.2635 XY -0.4317 YY -20.5608 + XZ -0.9757 YZ -1.8468 ZZ -21.6275 + Octopole Moments (Debye-Ang^2) + XXX -13.7752 XXY 2.8283 XYY -2.8755 + YYY 3.9476 XXZ 1.7579 XYZ 2.0129 + YYZ 2.8029 XZZ -1.6153 YZZ 1.5440 + ZZZ 3.7038 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.7951 XXXY -1.6022 XXYY -39.2581 + XYYY -1.5369 YYYY -60.7890 XXXZ 5.1808 + XXYZ -3.3769 XYYZ -0.1607 YYYZ -6.4231 + XXZZ -38.5550 XYZZ -1.8287 YYZZ -16.6828 + XZZZ 2.2432 YZZZ -3.1791 ZZZZ -40.9683 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002291 0.0087353 -0.0043147 -0.0001789 -0.0000519 -0.0001009 + 2 -0.0010035 -0.0038336 0.0018191 -0.0000161 0.0000034 0.0000190 + 3 0.0020237 -0.0077930 0.0071059 -0.0001079 -0.0000699 0.0000327 + 7 8 9 10 + 1 -0.0039570 -0.0016008 0.0013791 0.0003189 + 2 0.0023745 0.0017483 -0.0020350 0.0009239 + 3 0.0044626 -0.0008509 -0.0007533 -0.0040498 + Max gradient component = 8.735E-03 + RMS gradient = 3.167E-03 + Gradient time: CPU 5.96 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3201774553 -0.2315189089 -0.1903438818 + 2 C -0.0004763913 0.4451326280 0.1135975961 + 3 N -1.1228424453 -0.4573673180 -0.1352625281 + 4 H 2.1543662674 0.4522378969 -0.0400510703 + 5 H 1.3334961435 -0.5903528435 -1.2181477460 + 6 H 1.4651987896 -1.0887206484 0.4683640274 + 7 H -0.1625609841 1.3338908998 -0.4985862703 + 8 H 0.0104128596 0.8301910007 1.1425393331 + 9 H -1.1943892247 -1.1828702135 0.5650143539 + 10 H -1.9993856168 0.0377750397 -0.2067660736 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151502446 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954780 0.035848 0.045023 0.072570 0.078076 0.083126 + 0.083889 0.103276 0.133571 0.159819 0.160000 0.166629 + 0.231906 0.329407 0.342536 0.347004 0.348698 0.349605 + 0.351565 0.373401 0.455028 0.466795 1.055998 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00052890 + Step Taken. Stepsize is 0.117006 + + Maximum Tolerance Cnvgd? + Gradient 0.002256 0.000300 NO + Displacement 0.052801 0.001200 NO + Energy change -0.000501 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111958 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3167294760 -0.2268116121 -0.1929477675 + 2 C -0.0069666375 0.4423909615 0.1231943492 + 3 N -1.1190631365 -0.4653095005 -0.1333011200 + 4 H 2.1506132471 0.4577001215 -0.0416923942 + 5 H 1.3266545446 -0.5793344396 -1.2227794070 + 6 H 1.4692535079 -1.0883827889 0.4586305272 + 7 H -0.1431618982 1.3258997856 -0.5026070617 + 8 H 0.0147949366 0.8193970944 1.1554214447 + 9 H -1.2107904464 -1.1632078777 0.5897791683 + 10 H -1.9940667405 0.0260557886 -0.2333399986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1324841246 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516558 + N ( 3) 2.448168 1.458242 + H ( 4) 1.089402 2.163925 3.398694 + H ( 5) 1.088542 2.152699 2.679832 1.774631 + H ( 6) 1.090927 2.152908 2.727267 1.762086 1.762556 + H ( 7) 2.153621 1.091222 2.072969 2.495519 2.511758 3.058206 + H ( 8) 2.146552 1.099136 2.144041 2.475000 3.055039 2.498118 + H ( 9) 2.806752 2.060301 1.009119 3.784856 3.172523 2.684294 + H ( 10) 3.320684 2.061315 1.008503 4.171501 3.517482 3.703429 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740849 + H ( 9) 2.920410 2.398486 + H ( 10) 2.277707 2.567796 1.644808 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17715 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0970047970 3.50E-02 + 2 -134.9357142944 1.34E-02 + 3 -135.0989068253 4.03E-03 + 4 -135.1203636373 2.95E-03 + 5 -135.1515572541 2.67E-04 + 6 -135.1518093509 6.52E-05 + 7 -135.1518267863 1.36E-05 + 8 -135.1518275785 2.00E-06 + 9 -135.1518275956 7.85E-07 + 10 -135.1518275982 2.18E-07 + 11 -135.1518275985 3.26E-08 + 12 -135.1518275984 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.66 s + SCF energy in the final basis set = -135.1518275984 + Total energy in the final basis set = -135.1518275984 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.982 -0.823 -0.685 -0.565 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.299 + -- Virtual -- + 0.068 0.104 0.109 0.129 0.151 0.170 0.170 0.227 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.481 0.498 0.508 0.514 0.528 0.541 0.550 0.581 + 0.587 0.619 0.641 0.680 0.752 0.787 0.846 0.862 + 0.893 0.953 0.971 1.012 1.020 1.038 1.091 1.124 + 1.133 1.153 1.180 1.199 1.203 1.216 1.252 1.280 + 1.325 1.328 1.374 1.409 1.419 1.424 1.468 1.526 + 1.556 1.578 1.604 1.664 1.680 1.726 1.823 1.874 + 2.240 2.295 2.315 2.326 2.436 2.451 2.484 2.548 + 2.576 2.635 2.668 2.771 2.807 2.822 2.835 2.859 + 2.890 2.924 2.960 2.976 3.004 3.029 3.060 3.080 + 3.092 3.114 3.145 3.164 3.208 3.268 3.288 3.306 + 3.316 3.324 3.399 3.417 3.428 3.439 3.481 3.487 + 3.520 3.528 3.549 3.610 3.620 3.669 3.736 3.767 + 3.770 3.784 3.812 3.820 3.858 3.897 3.907 3.945 + 3.965 3.982 3.994 4.026 4.037 4.070 4.100 4.118 + 4.160 4.190 4.219 4.243 4.283 4.317 4.333 4.356 + 4.372 4.423 4.491 4.636 4.684 4.765 4.786 4.821 + 4.829 4.882 4.926 4.950 5.003 5.036 5.064 5.140 + 5.223 5.286 5.298 5.313 5.348 5.367 5.397 5.459 + 5.483 5.532 5.676 5.734 5.803 5.814 5.878 5.905 + 5.977 6.114 6.141 6.728 11.968 13.017 13.442 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.982 -0.823 -0.685 -0.565 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.299 + -- Virtual -- + 0.068 0.104 0.109 0.129 0.151 0.170 0.170 0.227 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.481 0.498 0.508 0.514 0.528 0.541 0.550 0.581 + 0.587 0.619 0.641 0.680 0.752 0.787 0.846 0.862 + 0.893 0.953 0.971 1.012 1.020 1.038 1.091 1.124 + 1.133 1.153 1.180 1.199 1.203 1.216 1.252 1.280 + 1.325 1.328 1.374 1.409 1.419 1.424 1.468 1.526 + 1.556 1.578 1.604 1.664 1.680 1.726 1.823 1.874 + 2.240 2.295 2.315 2.326 2.436 2.451 2.484 2.548 + 2.576 2.635 2.668 2.771 2.807 2.822 2.835 2.859 + 2.890 2.924 2.960 2.976 3.004 3.029 3.060 3.080 + 3.092 3.114 3.145 3.164 3.208 3.268 3.288 3.306 + 3.316 3.324 3.399 3.417 3.428 3.439 3.481 3.487 + 3.520 3.528 3.549 3.610 3.620 3.669 3.736 3.767 + 3.770 3.784 3.812 3.820 3.858 3.897 3.907 3.945 + 3.965 3.982 3.994 4.026 4.037 4.070 4.100 4.118 + 4.160 4.190 4.219 4.243 4.283 4.317 4.333 4.356 + 4.372 4.423 4.491 4.636 4.684 4.765 4.786 4.821 + 4.829 4.882 4.926 4.950 5.003 5.036 5.064 5.140 + 5.223 5.286 5.298 5.313 5.348 5.367 5.397 5.459 + 5.483 5.532 5.676 5.734 5.803 5.814 5.878 5.905 + 5.977 6.114 6.141 6.728 11.968 13.017 13.442 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309668 0.000000 + 2 C -0.113528 0.000000 + 3 N -0.430053 0.000000 + 4 H 0.095317 0.000000 + 5 H 0.115609 0.000000 + 6 H 0.098847 0.000000 + 7 H 0.104877 0.000000 + 8 H 0.086843 0.000000 + 9 H 0.174320 0.000000 + 10 H 0.177437 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3993 Y 0.5378 Z 0.9840 + Tot 1.1904 + Quadrupole Moments (Debye-Ang) + XX -19.2578 XY -0.3710 YY -20.7154 + XZ -0.9346 YZ -1.8897 ZZ -21.4904 + Octopole Moments (Debye-Ang^2) + XXX -13.9224 XXY 2.7400 XYY -2.7411 + YYY 4.1874 XXZ 1.6114 XYZ 2.0571 + YYZ 2.7706 XZZ -1.7613 YZZ 1.5636 + ZZZ 3.6231 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.4673 XXXY -1.6889 XXYY -39.2298 + XYYY -1.9264 YYYY -60.9832 XXXZ 5.5599 + XXYZ -3.4367 XYYZ -0.1796 YYYZ -6.4938 + XXZZ -38.3012 XYZZ -1.8154 YYZZ -16.6565 + XZZZ 2.3860 YZZZ -3.2516 ZZZZ -41.1210 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009968 0.0021711 -0.0028200 0.0000951 0.0001752 -0.0002764 + 2 0.0004884 -0.0036870 0.0011822 -0.0001452 -0.0001368 0.0001797 + 3 0.0002359 -0.0045761 0.0066213 -0.0000733 0.0000331 0.0001366 + 7 8 9 10 + 1 -0.0007718 -0.0000548 0.0011782 0.0013002 + 2 0.0017063 0.0008581 -0.0004685 0.0000228 + 3 0.0021391 0.0003715 -0.0014704 -0.0034175 + Max gradient component = 6.621E-03 + RMS gradient = 2.000E-03 + Gradient time: CPU 5.99 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3167294760 -0.2268116121 -0.1929477675 + 2 C -0.0069666375 0.4423909615 0.1231943492 + 3 N -1.1190631365 -0.4653095005 -0.1333011200 + 4 H 2.1506132471 0.4577001215 -0.0416923942 + 5 H 1.3266545446 -0.5793344396 -1.2227794070 + 6 H 1.4692535079 -1.0883827889 0.4586305272 + 7 H -0.1431618982 1.3258997856 -0.5026070617 + 8 H 0.0147949366 0.8193970944 1.1554214447 + 9 H -1.2107904464 -1.1632078777 0.5897791683 + 10 H -1.9940667405 0.0260557886 -0.2333399986 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151827598 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940993 0.022673 0.045056 0.073240 0.079806 0.083259 + 0.083899 0.114176 0.135044 0.159855 0.160000 0.161743 + 0.167364 0.232477 0.329893 0.344332 0.347009 0.349064 + 0.349703 0.355123 0.374233 0.456807 0.475076 1.079599 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000059 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011463 + Step Taken. Stepsize is 0.064828 + + Maximum Tolerance Cnvgd? + Gradient 0.001266 0.000300 NO + Displacement 0.032748 0.001200 NO + Energy change -0.000325 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060373 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3182228006 -0.2257199899 -0.1937069543 + 2 C -0.0086044531 0.4402715885 0.1267069597 + 3 N -1.1172557013 -0.4705182717 -0.1346294052 + 4 H 2.1498477258 0.4612814261 -0.0410805509 + 5 H 1.3255075859 -0.5730271837 -1.2253168596 + 6 H 1.4766021112 -1.0906028091 0.4524548259 + 7 H -0.1400509469 1.3203491068 -0.5042695790 + 8 H 0.0139854693 0.8125566562 1.1596012010 + 9 H -1.2239384403 -1.1500124298 0.6045817897 + 10 H -1.9903192982 0.0238194395 -0.2439836867 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1068018208 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518776 + N ( 3) 2.448463 1.458404 + H ( 4) 1.089434 2.165066 3.398671 + H ( 5) 1.088529 2.152812 2.677163 1.775316 + H ( 6) 1.091161 2.157667 2.730800 1.762153 1.762280 + H ( 7) 2.147869 1.090846 2.073347 2.489212 2.500529 3.056399 + H ( 8) 2.147207 1.098170 2.144999 2.475265 3.054139 2.502263 + H ( 9) 2.820313 2.057767 1.009716 3.794151 3.190786 2.705474 + H ( 10) 3.318320 2.058649 1.009241 4.168156 3.509124 3.707628 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746438 + H ( 9) 2.916685 2.385829 + H ( 10) 2.274254 2.570874 1.638684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000028 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17715 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0948385434 3.50E-02 + 2 -134.9354568469 1.34E-02 + 3 -135.0989063790 4.03E-03 + 4 -135.1203943306 2.95E-03 + 5 -135.1516332197 2.69E-04 + 6 -135.1518893656 6.54E-05 + 7 -135.1519069074 1.36E-05 + 8 -135.1519077090 1.99E-06 + 9 -135.1519077260 7.82E-07 + 10 -135.1519077286 2.19E-07 + 11 -135.1519077289 3.28E-08 + 12 -135.1519077287 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.25 s + SCF energy in the final basis set = -135.1519077287 + Total energy in the final basis set = -135.1519077287 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.983 -0.823 -0.685 -0.565 -0.531 + -0.485 -0.430 -0.427 -0.399 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.170 0.171 0.226 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.482 0.499 0.508 0.513 0.527 0.541 0.550 0.580 + 0.587 0.619 0.641 0.678 0.750 0.788 0.847 0.863 + 0.893 0.952 0.971 1.011 1.020 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.252 1.281 + 1.324 1.327 1.373 1.410 1.418 1.424 1.468 1.525 + 1.556 1.578 1.604 1.664 1.677 1.726 1.821 1.873 + 2.239 2.296 2.314 2.326 2.439 2.450 2.481 2.546 + 2.577 2.633 2.666 2.773 2.806 2.823 2.836 2.859 + 2.891 2.922 2.960 2.976 3.003 3.028 3.058 3.079 + 3.094 3.114 3.147 3.163 3.206 3.266 3.290 3.306 + 3.315 3.324 3.398 3.417 3.429 3.439 3.479 3.488 + 3.517 3.526 3.547 3.608 3.622 3.671 3.733 3.766 + 3.770 3.783 3.813 3.820 3.861 3.898 3.904 3.946 + 3.965 3.982 3.991 4.024 4.036 4.070 4.095 4.117 + 4.160 4.189 4.217 4.243 4.282 4.315 4.333 4.356 + 4.378 4.420 4.493 4.637 4.686 4.767 4.785 4.821 + 4.828 4.878 4.925 4.952 5.005 5.035 5.064 5.140 + 5.222 5.285 5.298 5.312 5.349 5.375 5.395 5.459 + 5.486 5.534 5.671 5.730 5.802 5.815 5.874 5.902 + 5.971 6.108 6.138 6.733 11.954 13.013 13.429 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.517 -0.983 -0.823 -0.685 -0.565 -0.531 + -0.485 -0.430 -0.427 -0.399 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.170 0.171 0.226 + 0.247 0.296 0.309 0.350 0.372 0.377 0.444 0.461 + 0.482 0.499 0.508 0.513 0.527 0.541 0.550 0.580 + 0.587 0.619 0.641 0.678 0.750 0.788 0.847 0.863 + 0.893 0.952 0.971 1.011 1.020 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.252 1.281 + 1.324 1.327 1.373 1.410 1.418 1.424 1.468 1.525 + 1.556 1.578 1.604 1.664 1.677 1.726 1.821 1.873 + 2.239 2.296 2.314 2.326 2.439 2.450 2.481 2.546 + 2.577 2.633 2.666 2.773 2.806 2.823 2.836 2.859 + 2.891 2.922 2.960 2.976 3.003 3.028 3.058 3.079 + 3.094 3.114 3.147 3.163 3.206 3.266 3.290 3.306 + 3.315 3.324 3.398 3.417 3.429 3.439 3.479 3.488 + 3.517 3.526 3.547 3.608 3.622 3.671 3.733 3.766 + 3.770 3.783 3.813 3.820 3.861 3.898 3.904 3.946 + 3.965 3.982 3.991 4.024 4.036 4.070 4.095 4.117 + 4.160 4.189 4.217 4.243 4.282 4.315 4.333 4.356 + 4.378 4.420 4.493 4.637 4.686 4.767 4.785 4.821 + 4.828 4.878 4.925 4.952 5.005 5.035 5.064 5.140 + 5.222 5.285 5.298 5.312 5.349 5.375 5.395 5.459 + 5.486 5.534 5.671 5.730 5.802 5.815 5.874 5.902 + 5.971 6.108 6.138 6.733 11.954 13.013 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.308820 0.000000 + 2 C -0.115777 0.000000 + 3 N -0.427269 0.000000 + 4 H 0.094908 0.000000 + 5 H 0.115538 0.000000 + 6 H 0.098831 0.000000 + 7 H 0.105025 0.000000 + 8 H 0.087707 0.000000 + 9 H 0.173373 0.000000 + 10 H 0.176484 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4176 Y 0.5676 Z 0.9938 + Tot 1.2182 + Quadrupole Moments (Debye-Ang) + XX -19.2573 XY -0.3756 YY -20.8076 + XZ -0.9381 YZ -1.9106 ZZ -21.4223 + Octopole Moments (Debye-Ang^2) + XXX -14.0000 XXY 2.7310 XYY -2.6662 + YYY 4.3953 XXZ 1.6260 XYZ 2.0897 + YYZ 2.7782 XZZ -1.8560 YZZ 1.5942 + ZZZ 3.6451 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.8866 XXXY -1.7471 XXYY -39.2765 + XYYY -2.1637 YYYY -61.1238 XXXZ 5.6383 + XXYZ -3.4982 XYYZ -0.1872 YYYZ -6.5133 + XXZZ -38.2511 XYZZ -1.8000 YYZZ -16.6504 + XZZZ 2.4047 YZZZ -3.2914 ZZZZ -41.1674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004784 -0.0000743 -0.0013266 0.0000492 0.0000640 -0.0000346 + 2 0.0004202 -0.0023367 0.0010698 -0.0001292 -0.0001778 0.0000006 + 3 -0.0002470 -0.0029277 0.0051921 0.0000217 0.0000303 0.0001185 + 7 8 9 10 + 1 -0.0002147 0.0003395 0.0006273 0.0010486 + 2 0.0011239 0.0002585 -0.0001813 -0.0000482 + 3 0.0013640 0.0003338 -0.0010287 -0.0028569 + Max gradient component = 5.192E-03 + RMS gradient = 1.398E-03 + Gradient time: CPU 6.02 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3182228006 -0.2257199899 -0.1937069543 + 2 C -0.0086044531 0.4402715885 0.1267069597 + 3 N -1.1172557013 -0.4705182717 -0.1346294052 + 4 H 2.1498477258 0.4612814261 -0.0410805509 + 5 H 1.3255075859 -0.5730271837 -1.2253168596 + 6 H 1.4766021112 -1.0906028091 0.4524548259 + 7 H -0.1400509469 1.3203491068 -0.5042695790 + 8 H 0.0139854693 0.8125566562 1.1596012010 + 9 H -1.2239384403 -1.1500124298 0.6045817897 + 10 H -1.9903192982 0.0238194395 -0.2439836867 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151907729 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014795 0.045129 0.073341 0.080827 0.083085 0.083906 + 0.112087 0.134824 0.159864 0.160000 0.160003 0.161855 + 0.166486 0.232378 0.326895 0.340508 0.347116 0.348361 + 0.349445 0.350195 0.381761 0.455432 0.463838 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006789 + Step Taken. Stepsize is 0.056023 + + Maximum Tolerance Cnvgd? + Gradient 0.001311 0.000300 NO + Displacement 0.028833 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.050168 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3211699590 -0.2252888833 -0.1943385707 + 2 C -0.0082108757 0.4378542618 0.1275349833 + 3 N -1.1162029567 -0.4760309848 -0.1375677373 + 4 H 2.1508215895 0.4636138707 -0.0394525342 + 5 H 1.3275279694 -0.5674845455 -1.2276298451 + 6 H 1.4818357170 -1.0929344795 0.4474538658 + 7 H -0.1420399533 1.3159734302 -0.5050626477 + 8 H 0.0110660891 0.8061987034 1.1607656210 + 9 H -1.2349801336 -1.1376929738 0.6172786257 + 10 H -1.9869905515 0.0241891336 -0.2486240201 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0562232562 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520071 + N ( 3) 2.450894 1.460518 + H ( 4) 1.089449 2.165634 3.400883 + H ( 5) 1.088499 2.152063 2.677391 1.775596 + H ( 6) 1.091109 2.160070 2.733610 1.762800 1.762332 + H ( 7) 2.147795 1.090497 2.072517 2.490085 2.495826 3.057302 + H ( 8) 2.148638 1.097094 2.144882 2.477184 3.053606 2.505730 + H ( 9) 2.832862 2.056006 1.010791 3.802517 3.208625 2.722486 + H ( 10) 3.317998 2.056255 1.010359 4.166334 3.506360 3.710154 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748798 + H ( 9) 2.911125 2.372072 + H ( 10) 2.266784 2.567128 1.632568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17713 function pairs ( 22184 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0909879532 3.49E-02 + 2 -134.9350562188 1.34E-02 + 3 -135.0988730712 4.03E-03 + 4 -135.1203776719 2.95E-03 + 5 -135.1516670719 2.73E-04 + 6 -135.1519301700 6.58E-05 + 7 -135.1519479152 1.37E-05 + 8 -135.1519487270 2.00E-06 + 9 -135.1519487440 7.93E-07 + 10 -135.1519487468 2.19E-07 + 11 -135.1519487471 3.28E-08 + 12 -135.1519487469 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.88 s + SCF energy in the final basis set = -135.1519487469 + Total energy in the final basis set = -135.1519487469 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.430 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.349 0.372 0.376 0.444 0.461 + 0.482 0.499 0.508 0.512 0.527 0.540 0.549 0.580 + 0.587 0.619 0.641 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.253 1.281 + 1.324 1.326 1.373 1.409 1.416 1.424 1.467 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.871 + 2.239 2.297 2.314 2.325 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.822 2.836 2.857 + 2.892 2.921 2.960 2.977 3.001 3.028 3.055 3.080 + 3.095 3.115 3.148 3.163 3.206 3.263 3.292 3.306 + 3.314 3.324 3.396 3.417 3.431 3.437 3.479 3.490 + 3.512 3.526 3.545 3.605 3.621 3.673 3.729 3.765 + 3.770 3.782 3.812 3.822 3.863 3.897 3.900 3.948 + 3.965 3.981 3.991 4.021 4.036 4.068 4.090 4.116 + 4.159 4.187 4.216 4.243 4.280 4.312 4.331 4.357 + 4.385 4.416 4.494 4.638 4.687 4.770 4.786 4.820 + 4.828 4.877 4.924 4.954 5.006 5.033 5.065 5.141 + 5.220 5.283 5.298 5.310 5.348 5.380 5.392 5.458 + 5.488 5.535 5.663 5.726 5.801 5.816 5.869 5.898 + 5.962 6.101 6.134 6.736 11.933 12.990 13.423 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.430 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.349 0.372 0.376 0.444 0.461 + 0.482 0.499 0.508 0.512 0.527 0.540 0.549 0.580 + 0.587 0.619 0.641 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.125 + 1.133 1.154 1.180 1.199 1.204 1.216 1.253 1.281 + 1.324 1.326 1.373 1.409 1.416 1.424 1.467 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.871 + 2.239 2.297 2.314 2.325 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.822 2.836 2.857 + 2.892 2.921 2.960 2.977 3.001 3.028 3.055 3.080 + 3.095 3.115 3.148 3.163 3.206 3.263 3.292 3.306 + 3.314 3.324 3.396 3.417 3.431 3.437 3.479 3.490 + 3.512 3.526 3.545 3.605 3.621 3.673 3.729 3.765 + 3.770 3.782 3.812 3.822 3.863 3.897 3.900 3.948 + 3.965 3.981 3.991 4.021 4.036 4.068 4.090 4.116 + 4.159 4.187 4.216 4.243 4.280 4.312 4.331 4.357 + 4.385 4.416 4.494 4.638 4.687 4.770 4.786 4.820 + 4.828 4.877 4.924 4.954 5.006 5.033 5.065 5.141 + 5.220 5.283 5.298 5.310 5.348 5.380 5.392 5.458 + 5.488 5.535 5.663 5.726 5.801 5.816 5.869 5.898 + 5.962 6.101 6.134 6.736 11.933 12.990 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307861 0.000000 + 2 C -0.118178 0.000000 + 3 N -0.424729 0.000000 + 4 H 0.094768 0.000000 + 5 H 0.115552 0.000000 + 6 H 0.098988 0.000000 + 7 H 0.105179 0.000000 + 8 H 0.088764 0.000000 + 9 H 0.172215 0.000000 + 10 H 0.175303 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4222 Y 0.6014 Z 1.0127 + Tot 1.2512 + Quadrupole Moments (Debye-Ang) + XX -19.2587 XY -0.4064 YY -20.8912 + XZ -0.9654 YZ -1.9267 ZZ -21.3735 + Octopole Moments (Debye-Ang^2) + XXX -14.0358 XXY 2.7729 XYY -2.5995 + YYY 4.6273 XXZ 1.7006 XYZ 2.1211 + YYZ 2.8095 XZZ -1.9299 YZZ 1.6332 + ZZZ 3.7255 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.4783 XXXY -1.8404 XXYY -39.3762 + XYYY -2.4115 YYYY -61.2646 XXXZ 5.5904 + XXYZ -3.5551 XYYZ -0.1924 YYYZ -6.5151 + XXZZ -38.2550 XYZZ -1.8006 YYZZ -16.6544 + XZZZ 2.3792 YZZZ -3.3234 ZZZZ -41.1799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001878 -0.0002383 -0.0004006 0.0000220 -0.0000782 0.0000572 + 2 0.0000407 -0.0010855 0.0006289 -0.0000717 -0.0001234 -0.0000616 + 3 -0.0002939 -0.0018496 0.0034200 0.0000489 0.0000223 0.0000611 + 7 8 9 10 + 1 -0.0004370 0.0003065 0.0000487 0.0005320 + 2 0.0006945 -0.0001599 0.0000577 0.0000802 + 3 0.0010756 0.0000833 -0.0002963 -0.0022714 + Max gradient component = 3.420E-03 + RMS gradient = 9.050E-04 + Gradient time: CPU 6.02 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3211699590 -0.2252888833 -0.1943385707 + 2 C -0.0082108757 0.4378542618 0.1275349833 + 3 N -1.1162029567 -0.4760309848 -0.1375677373 + 4 H 2.1508215895 0.4636138707 -0.0394525342 + 5 H 1.3275279694 -0.5674845455 -1.2276298451 + 6 H 1.4818357170 -1.0929344795 0.4474538658 + 7 H -0.1420399533 1.3159734302 -0.5050626477 + 8 H 0.0110660891 0.8061987034 1.1607656210 + 9 H -1.2349801336 -1.1376929738 0.6172786257 + 10 H -1.9869905515 0.0241891336 -0.2486240201 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151948747 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015427 0.045162 0.070155 0.077131 0.083069 0.083908 + 0.097774 0.133893 0.159524 0.159996 0.160222 0.162539 + 0.166680 0.231727 0.327441 0.338168 0.347106 0.347602 + 0.349303 0.349851 0.378078 0.454231 0.462480 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001348 + Step Taken. Stepsize is 0.015574 + + Maximum Tolerance Cnvgd? + Gradient 0.000628 0.000300 NO + Displacement 0.009002 0.001200 NO + Energy change -0.000041 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013447 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3221668877 -0.2254364466 -0.1945008423 + 2 C -0.0071788941 0.4374337505 0.1262398864 + 3 N -1.1160332744 -0.4777524908 -0.1391135671 + 4 H 2.1517414829 0.4631965967 -0.0382991992 + 5 H 1.3297787438 -0.5664814901 -1.2281524081 + 6 H 1.4812420429 -1.0937316998 0.4466553444 + 7 H -0.1449371780 1.3160380128 -0.5048264217 + 8 H 0.0093387361 0.8052749664 1.1594879478 + 9 H -1.2360246770 -1.1354822525 0.6195833123 + 10 H -1.9860970168 0.0253385861 -0.2467163122 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0366258248 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519681 + N ( 3) 2.451846 1.462032 + H ( 4) 1.089407 2.165335 3.402044 + H ( 5) 1.088488 2.151669 2.678782 1.775278 + H ( 6) 1.091019 2.159289 2.732836 1.763172 1.762361 + H ( 7) 2.150544 1.090490 2.072307 2.493936 2.498373 3.058883 + H ( 8) 2.149225 1.096896 2.144525 2.478225 3.053867 2.506164 + H ( 9) 2.834653 2.056092 1.011250 3.803359 3.212668 2.723084 + H ( 10) 3.318166 2.055489 1.010787 4.166157 3.508347 3.708844 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747748 + H ( 9) 2.909419 2.368325 + H ( 10) 2.263271 2.562709 1.631131 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17713 function pairs ( 22184 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0894283219 3.49E-02 + 2 -134.9349140883 1.34E-02 + 3 -135.0988597882 4.03E-03 + 4 -135.1203638094 2.96E-03 + 5 -135.1516726398 2.74E-04 + 6 -135.1519385930 6.60E-05 + 7 -135.1519564474 1.37E-05 + 8 -135.1519572625 2.01E-06 + 9 -135.1519572797 8.01E-07 + 10 -135.1519572825 2.18E-07 + 11 -135.1519572828 3.28E-08 + 12 -135.1519572826 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.59 s + SCF energy in the final basis set = -135.1519572826 + Total energy in the final basis set = -135.1519572826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.372 0.376 0.443 0.460 + 0.483 0.499 0.508 0.511 0.526 0.540 0.549 0.580 + 0.588 0.619 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.281 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.818 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.857 + 2.891 2.920 2.960 2.977 3.000 3.028 3.054 3.081 + 3.095 3.115 3.148 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.436 3.479 3.491 + 3.511 3.526 3.544 3.604 3.620 3.673 3.727 3.765 + 3.769 3.781 3.811 3.822 3.863 3.895 3.899 3.949 + 3.965 3.981 3.992 4.021 4.036 4.068 4.088 4.116 + 4.158 4.185 4.216 4.243 4.280 4.311 4.330 4.357 + 4.387 4.414 4.493 4.638 4.686 4.771 4.786 4.819 + 4.829 4.877 4.923 4.954 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.380 5.392 5.457 + 5.489 5.535 5.661 5.725 5.801 5.816 5.868 5.897 + 5.959 6.099 6.132 6.737 11.925 12.974 13.425 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.372 0.376 0.443 0.460 + 0.483 0.499 0.508 0.511 0.526 0.540 0.549 0.580 + 0.588 0.619 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.011 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.281 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.818 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.857 + 2.891 2.920 2.960 2.977 3.000 3.028 3.054 3.081 + 3.095 3.115 3.148 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.436 3.479 3.491 + 3.511 3.526 3.544 3.604 3.620 3.673 3.727 3.765 + 3.769 3.781 3.811 3.822 3.863 3.895 3.899 3.949 + 3.965 3.981 3.992 4.021 4.036 4.068 4.088 4.116 + 4.158 4.185 4.216 4.243 4.280 4.311 4.330 4.357 + 4.387 4.414 4.493 4.638 4.686 4.771 4.786 4.819 + 4.829 4.877 4.923 4.954 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.380 5.392 5.457 + 5.489 5.535 5.661 5.725 5.801 5.816 5.868 5.897 + 5.959 6.099 6.132 6.737 11.925 12.974 13.425 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307567 0.000000 + 2 C -0.118836 0.000000 + 3 N -0.424224 0.000000 + 4 H 0.094838 0.000000 + 5 H 0.115618 0.000000 + 6 H 0.099076 0.000000 + 7 H 0.105242 0.000000 + 8 H 0.089098 0.000000 + 9 H 0.171878 0.000000 + 10 H 0.174878 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4165 Y 0.6116 Z 1.0222 + Tot 1.2619 + Quadrupole Moments (Debye-Ang) + XX -19.2623 XY -0.4265 YY -20.9055 + XZ -0.9846 YZ -1.9295 ZZ -21.3715 + Octopole Moments (Debye-Ang^2) + XXX -14.0158 XXY 2.8050 XYY -2.5873 + YYY 4.6939 XXZ 1.7463 XYZ 2.1299 + YYZ 2.8317 XZZ -1.9359 YZZ 1.6457 + ZZZ 3.7769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6462 XXXY -1.8877 XXYY -39.4185 + XYYY -2.4794 YYYY -61.3190 XXXZ 5.5152 + XXYZ -3.5639 XYYZ -0.1954 YYYZ -6.5116 + XXZZ -38.2683 XYZZ -1.8099 YYZZ -16.6631 + XZZZ 2.3504 YZZZ -3.3283 ZZZZ -41.1673 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002345 0.0007615 -0.0004423 -0.0000029 -0.0000783 0.0000167 + 2 -0.0001422 -0.0008005 0.0002585 -0.0000607 -0.0000842 -0.0000515 + 3 -0.0001052 -0.0019523 0.0028943 0.0000109 0.0000227 0.0000368 + 7 8 9 10 + 1 -0.0008286 0.0001010 -0.0001020 0.0003403 + 2 0.0007413 -0.0001387 0.0000407 0.0002373 + 3 0.0012525 -0.0000243 -0.0000127 -0.0021228 + Max gradient component = 2.894E-03 + RMS gradient = 8.427E-04 + Gradient time: CPU 6.00 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3221668877 -0.2254364466 -0.1945008423 + 2 C -0.0071788941 0.4374337505 0.1262398864 + 3 N -1.1160332744 -0.4777524908 -0.1391135671 + 4 H 2.1517414829 0.4631965967 -0.0382991992 + 5 H 1.3297787438 -0.5664814901 -1.2281524081 + 6 H 1.4812420429 -1.0937316998 0.4466553444 + 7 H -0.1449371780 1.3160380128 -0.5048264217 + 8 H 0.0093387361 0.8052749664 1.1594879478 + 9 H -1.2360246770 -1.1354822525 0.6195833123 + 10 H -1.9860970168 0.0253385861 -0.2467163122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151957283 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016735 0.041258 0.055748 0.075652 0.083141 0.083900 + 0.096353 0.133837 0.158987 0.160001 0.160231 0.161559 + 0.166634 0.231913 0.329264 0.340303 0.346970 0.347163 + 0.349137 0.349736 0.361077 0.455873 0.465455 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.006824 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.003401 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007458 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3221645876 -0.2254663334 -0.1945766094 + 2 C -0.0067015311 0.4375060214 0.1252314456 + 3 N -1.1160798289 -0.4781628445 -0.1395845414 + 4 H 2.1521842248 0.4624157793 -0.0374587105 + 5 H 1.3310477459 -0.5663211235 -1.2282863417 + 6 H 1.4796069404 -1.0939970195 0.4466028155 + 7 H -0.1461451485 1.3167482311 -0.5046646596 + 8 H 0.0088058402 0.8056912257 1.1584867625 + 9 H -1.2348051583 -1.1356199823 0.6195958001 + 10 H -1.9860808190 0.0256035784 -0.2449882204 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0349385176 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519110 + N ( 3) 2.451921 1.462634 + H ( 4) 1.089404 2.165150 3.402450 + H ( 5) 1.088493 2.151570 2.679828 1.775003 + H ( 6) 1.090983 2.158215 2.731384 1.763263 1.762318 + H ( 7) 2.151863 1.090541 2.072622 2.496094 2.500335 3.059358 + H ( 8) 2.149181 1.097004 2.144444 2.478345 3.054084 2.505763 + H ( 9) 2.833611 2.056054 1.011286 3.802254 3.212845 2.720238 + H ( 10) 3.318142 2.055400 1.010837 4.166427 3.510070 3.707128 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746786 + H ( 9) 2.909167 2.367628 + H ( 10) 2.262708 2.560830 1.631061 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0892701125 3.49E-02 + 2 -134.9348994349 1.34E-02 + 3 -135.0988608160 4.03E-03 + 4 -135.1203633663 2.96E-03 + 5 -135.1516735607 2.74E-04 + 6 -135.1519399718 6.61E-05 + 7 -135.1519578626 1.37E-05 + 8 -135.1519586786 2.02E-06 + 9 -135.1519586958 8.03E-07 + 10 -135.1519586986 2.18E-07 + 11 -135.1519586989 3.28E-08 + 12 -135.1519586988 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.25 s + SCF energy in the final basis set = -135.1519586988 + Total energy in the final basis set = -135.1519586988 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.549 0.580 + 0.588 0.618 0.640 0.677 0.747 0.787 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.580 1.605 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.526 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.638 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.896 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.549 0.580 + 0.588 0.618 0.640 0.677 0.747 0.787 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.580 1.605 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.163 3.206 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.526 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.638 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.283 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.896 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307494 0.000000 + 2 C -0.118916 0.000000 + 3 N -0.424235 0.000000 + 4 H 0.094896 0.000000 + 5 H 0.115654 0.000000 + 6 H 0.099067 0.000000 + 7 H 0.105268 0.000000 + 8 H 0.089122 0.000000 + 9 H 0.171835 0.000000 + 10 H 0.174801 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4125 Y 0.6133 Z 1.0253 + Tot 1.2640 + Quadrupole Moments (Debye-Ang) + XX -19.2640 XY -0.4340 YY -20.9046 + XZ -0.9924 YZ -1.9294 ZZ -21.3759 + Octopole Moments (Debye-Ang^2) + XXX -13.9957 XXY 2.8186 XYY -2.5862 + YYY 4.7048 XXZ 1.7623 XYZ 2.1316 + YYZ 2.8420 XZZ -1.9293 YZZ 1.6473 + ZZZ 3.7980 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6317 XXXY -1.9086 XXYY -39.4322 + XYYY -2.4947 YYYY -61.3376 XXXZ 5.4807 + XXYZ -3.5584 XYYZ -0.1966 YYYZ -6.5086 + XXZZ -38.2692 XYZZ -1.8158 YYZZ -16.6680 + XZZZ 2.3383 YZZZ -3.3267 ZZZZ -41.1578 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000706 0.0013800 -0.0006672 0.0000122 -0.0000436 -0.0000332 + 2 -0.0001146 -0.0009004 0.0000584 -0.0000713 -0.0000727 -0.0000311 + 3 0.0000100 -0.0021955 0.0028694 -0.0000165 0.0000231 0.0000357 + 7 8 9 10 + 1 -0.0009789 0.0000049 -0.0000754 0.0003306 + 2 0.0008399 -0.0000489 0.0000560 0.0002847 + 3 0.0014005 -0.0000159 0.0000048 -0.0021156 + Max gradient component = 2.869E-03 + RMS gradient = 9.047E-04 + Gradient time: CPU 5.96 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3221645876 -0.2254663334 -0.1945766094 + 2 C -0.0067015311 0.4375060214 0.1252314456 + 3 N -1.1160798289 -0.4781628445 -0.1395845414 + 4 H 2.1521842248 0.4624157793 -0.0374587105 + 5 H 1.3310477459 -0.5663211235 -1.2282863417 + 6 H 1.4796069404 -1.0939970195 0.4466028155 + 7 H -0.1461451485 1.3167482311 -0.5046646596 + 8 H 0.0088058402 0.8056912257 1.1584867625 + 9 H -1.2348051583 -1.1356199823 0.6195958001 + 10 H -1.9860808190 0.0256035784 -0.2449882204 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151958699 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016718 0.032008 0.061493 0.075978 0.083080 0.083872 + 0.101302 0.134111 0.156771 0.159879 0.160018 0.160899 + 0.166642 0.232311 0.325600 0.340266 0.347072 0.348022 + 0.349229 0.349959 0.358651 0.455500 0.463510 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002314 + + Maximum Tolerance Cnvgd? + Gradient 0.000064 0.000300 YES + Displacement 0.001726 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002629 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0366108226 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518966 + N ( 3) 2.451779 1.462673 + H ( 4) 1.089406 2.165134 3.402430 + H ( 5) 1.088501 2.151637 2.680227 1.774944 + H ( 6) 1.090995 2.157983 2.730694 1.763246 1.762261 + H ( 7) 2.151949 1.090564 2.072870 2.496503 2.500551 3.059343 + H ( 8) 2.149083 1.097062 2.144479 2.478078 3.054149 2.505788 + H ( 9) 2.833155 2.055942 1.011270 3.801694 3.213034 2.719148 + H ( 10) 3.317998 2.055350 1.010811 4.166478 3.510507 3.706431 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746598 + H ( 9) 2.909247 2.367525 + H ( 10) 2.262914 2.560645 1.631083 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0893764679 3.49E-02 + 2 -134.9349040434 1.34E-02 + 3 -135.0988604435 4.03E-03 + 4 -135.1203638420 2.96E-03 + 5 -135.1516738662 2.74E-04 + 6 -135.1519401399 6.61E-05 + 7 -135.1519580345 1.37E-05 + 8 -135.1519588507 2.02E-06 + 9 -135.1519588679 8.03E-07 + 10 -135.1519588707 2.18E-07 + 11 -135.1519588710 3.28E-08 + 12 -135.1519588708 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.73 s + SCF energy in the final basis set = -135.1519588708 + Total energy in the final basis set = -135.1519588708 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307472 0.000000 + 2 C -0.118911 0.000000 + 3 N -0.424228 0.000000 + 4 H 0.094898 0.000000 + 5 H 0.115660 0.000000 + 6 H 0.099040 0.000000 + 7 H 0.105277 0.000000 + 8 H 0.089096 0.000000 + 9 H 0.171842 0.000000 + 10 H 0.174799 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4120 Y 0.6135 Z 1.0256 + Tot 1.2641 + Quadrupole Moments (Debye-Ang) + XX -19.2643 XY -0.4349 YY -20.9047 + XZ -0.9933 YZ -1.9294 ZZ -21.3763 + Octopole Moments (Debye-Ang^2) + XXX -13.9907 XXY 2.8201 XYY -2.5847 + YYY 4.7064 XXZ 1.7638 XYZ 2.1321 + YYZ 2.8440 XZZ -1.9281 YZZ 1.6471 + ZZZ 3.8004 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6066 XXXY -1.9139 XXYY -39.4346 + XYYY -2.4995 YYYY -61.3460 XXXZ 5.4801 + XXYZ -3.5547 XYYZ -0.1959 YYYZ -6.5073 + XXZZ -38.2646 XYZZ -1.8162 YYZZ -16.6693 + XZZZ 2.3393 YZZZ -3.3254 ZZZZ -41.1547 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000041 0.0014402 -0.0007152 0.0000197 -0.0000269 -0.0000395 + 2 -0.0000747 -0.0009565 0.0000181 -0.0000795 -0.0000780 -0.0000334 + 3 0.0000220 -0.0022604 0.0028892 -0.0000170 0.0000216 0.0000365 + 7 8 9 10 + 1 -0.0009731 0.0000017 -0.0000591 0.0003564 + 2 0.0008737 -0.0000208 0.0000684 0.0002826 + 3 0.0014274 0.0000014 -0.0000041 -0.0021165 + Max gradient component = 2.889E-03 + RMS gradient = 9.206E-04 + Gradient time: CPU 5.93 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151958871 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011658 0.017023 0.067844 0.075992 0.083296 0.083808 + 0.095065 0.134072 0.159099 0.160009 0.160760 0.166473 + 0.166961 0.232727 0.331507 0.339274 0.347008 0.347433 + 0.349257 0.349782 0.380299 0.456274 0.474255 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.005105 + + Maximum Tolerance Cnvgd? + Gradient 0.000042 0.000300 YES + Displacement 0.003833 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518966 + N ( 3) 2.451779 1.462673 + H ( 4) 1.089406 2.165134 3.402430 + H ( 5) 1.088501 2.151637 2.680227 1.774944 + H ( 6) 1.090995 2.157983 2.730694 1.763246 1.762261 + H ( 7) 2.151949 1.090564 2.072870 2.496503 2.500551 3.059343 + H ( 8) 2.149083 1.097062 2.144479 2.478078 3.054149 2.505788 + H ( 9) 2.833155 2.055942 1.011270 3.801694 3.213034 2.719148 + H ( 10) 3.317998 2.055350 1.010811 4.166478 3.510507 3.706431 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746598 + H ( 9) 2.909247 2.367525 + H ( 10) 2.262914 2.560645 1.631083 + + Final energy is -135.151958870836 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090564 +H 1 1.097062 2 105.954568 +N 1 1.462673 2 107.664129 3 -121.209520 0 +H 4 1.010811 1 111.075354 2 40.000008 0 +H 4 1.011270 1 111.096566 2 159.656529 0 +C 1 1.518966 2 110.021385 3 118.171153 0 +H 7 1.088501 1 110.119146 2 62.103096 0 +H 7 1.089406 1 111.143021 2 -59.003031 0 +H 7 1.090995 1 110.475020 2 -178.792425 0 +$end + +PES scan, value: -40.0000 energy: -135.1519588708 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518966 + N ( 3) 2.451779 1.462673 + H ( 4) 1.089406 2.165134 3.402430 + H ( 5) 1.088501 2.151637 2.680227 1.774944 + H ( 6) 1.090995 2.157983 2.730694 1.763246 1.762261 + H ( 7) 2.151949 1.090564 2.072870 2.496503 2.500551 3.059343 + H ( 8) 2.149083 1.097062 2.144479 2.478078 3.054149 2.505788 + H ( 9) 2.833155 2.055942 1.011270 3.801694 3.213034 2.719148 + H ( 10) 3.317998 2.055350 1.010811 4.166478 3.510507 3.706431 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746598 + H ( 9) 2.909247 2.367525 + H ( 10) 2.262914 2.560645 1.631083 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0893764651 3.49E-02 + 2 -134.9349040407 1.34E-02 + 3 -135.0988604408 4.03E-03 + 4 -135.1203638393 2.96E-03 + 5 -135.1516738635 2.74E-04 + 6 -135.1519401371 6.61E-05 + 7 -135.1519580318 1.37E-05 + 8 -135.1519588479 2.02E-06 + 9 -135.1519588652 8.03E-07 + 10 -135.1519588680 2.18E-07 + 11 -135.1519588683 3.28E-08 + 12 -135.1519588681 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.75 s wall 24.04 s + SCF energy in the final basis set = -135.1519588681 + Total energy in the final basis set = -135.1519588681 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.983 -0.823 -0.685 -0.564 -0.531 + -0.484 -0.431 -0.427 -0.399 -0.302 + -- Virtual -- + 0.067 0.104 0.109 0.129 0.151 0.169 0.171 0.226 + 0.246 0.296 0.309 0.350 0.371 0.376 0.443 0.460 + 0.483 0.499 0.508 0.512 0.526 0.540 0.548 0.580 + 0.588 0.618 0.640 0.677 0.747 0.788 0.848 0.864 + 0.893 0.952 0.970 1.012 1.019 1.040 1.091 1.124 + 1.132 1.153 1.180 1.198 1.204 1.217 1.253 1.282 + 1.324 1.327 1.374 1.409 1.416 1.424 1.466 1.525 + 1.556 1.579 1.604 1.661 1.675 1.724 1.819 1.870 + 2.239 2.297 2.314 2.324 2.440 2.448 2.478 2.543 + 2.578 2.632 2.665 2.774 2.805 2.821 2.836 2.856 + 2.891 2.920 2.960 2.978 3.000 3.028 3.054 3.081 + 3.095 3.115 3.147 3.164 3.207 3.262 3.292 3.306 + 3.314 3.324 3.395 3.417 3.431 3.435 3.479 3.491 + 3.510 3.527 3.544 3.604 3.619 3.673 3.727 3.765 + 3.769 3.781 3.811 3.823 3.863 3.894 3.900 3.949 + 3.965 3.981 3.993 4.021 4.036 4.068 4.088 4.116 + 4.157 4.185 4.216 4.243 4.280 4.312 4.330 4.357 + 4.387 4.413 4.493 4.637 4.686 4.771 4.787 4.819 + 4.829 4.877 4.923 4.955 5.005 5.033 5.065 5.142 + 5.220 5.284 5.297 5.310 5.348 5.379 5.392 5.456 + 5.489 5.534 5.661 5.725 5.801 5.816 5.868 5.897 + 5.958 6.098 6.131 6.737 11.923 12.969 13.428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307472 0.000000 + 2 C -0.118911 0.000000 + 3 N -0.424228 0.000000 + 4 H 0.094898 0.000000 + 5 H 0.115660 0.000000 + 6 H 0.099040 0.000000 + 7 H 0.105277 0.000000 + 8 H 0.089096 0.000000 + 9 H 0.171842 0.000000 + 10 H 0.174799 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4120 Y 0.6135 Z 1.0256 + Tot 1.2641 + Quadrupole Moments (Debye-Ang) + XX -19.2643 XY -0.4349 YY -20.9047 + XZ -0.9933 YZ -1.9294 ZZ -21.3763 + Octopole Moments (Debye-Ang^2) + XXX -13.9907 XXY 2.8201 XYY -2.5847 + YYY 4.7064 XXZ 1.7638 XYZ 2.1321 + YYZ 2.8440 XZZ -1.9281 YZZ 1.6471 + ZZZ 3.8004 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6066 XXXY -1.9139 XXYY -39.4346 + XYYY -2.4995 YYYY -61.3460 XXXZ 5.4801 + XXYZ -3.5547 XYYZ -0.1959 YYYZ -6.5073 + XXZZ -38.2646 XYZZ -1.8162 YYZZ -16.6693 + XZZZ 2.3393 YZZZ -3.3254 ZZZZ -41.1547 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000041 0.0014402 -0.0007152 0.0000197 -0.0000269 -0.0000395 + 2 -0.0000747 -0.0009565 0.0000181 -0.0000795 -0.0000780 -0.0000334 + 3 0.0000220 -0.0022604 0.0028892 -0.0000170 0.0000216 0.0000365 + 7 8 9 10 + 1 -0.0009731 0.0000017 -0.0000591 0.0003564 + 2 0.0008737 -0.0000208 0.0000684 0.0002826 + 3 0.0014274 0.0000014 -0.0000041 -0.0021165 + Max gradient component = 2.889E-03 + RMS gradient = 9.206E-04 + Gradient time: CPU 6.05 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3220270674 -0.2254345893 -0.1946243894 + 2 C -0.0067096419 0.4375714777 0.1249679366 + 3 N -1.1160567317 -0.4782882726 -0.1395333690 + 4 H 2.1522241452 0.4621045954 -0.0369255948 + 5 H 1.3314404131 -0.5660398067 -1.2284204799 + 6 H 1.4789489137 -1.0942351975 0.4463371849 + 7 H -0.1462322591 1.3169335800 -0.5047831082 + 8 H 0.0087960020 0.8059946898 1.1582002533 + 9 H -1.2343449597 -1.1356267306 0.6197958304 + 10 H -1.9860960957 0.0254177867 -0.2446565234 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151958868 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -40.000 -30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056369 0.072522 0.079346 0.083024 + 0.083969 0.100306 0.134020 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218573 0.304664 0.340091 0.346979 + 0.347475 0.348813 0.349864 0.366318 0.457606 0.458370 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01634450 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01372768 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171930 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.191594 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3362712540 -0.2311358897 -0.1995403584 + 2 C 0.0065853692 0.4301904753 0.1195960088 + 3 N -1.1229030700 -0.4693041002 -0.1137770312 + 4 H 2.1652849882 0.4585261039 -0.0449075703 + 5 H 1.3451838960 -0.5749200792 -1.2322911688 + 6 H 1.4956799477 -1.0976650147 0.4438921766 + 7 H -0.1997024854 1.3268246188 -0.4659193826 + 8 H 0.0149996699 0.8073298551 1.1497706441 + 9 H -1.2542139277 -1.1303288106 0.6401864936 + 10 H -1.9831887888 0.0288803740 -0.2966520713 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8693121831 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518968 + N ( 3) 2.472169 1.462634 + H ( 4) 1.089408 2.165144 3.417279 + H ( 5) 1.088504 2.151672 2.711767 1.774953 + H ( 6) 1.091004 2.157988 2.750056 1.763243 1.762243 + H ( 7) 2.203954 1.090567 2.049971 2.554282 2.567223 3.095194 + H ( 8) 2.155182 1.097071 2.126304 2.484481 3.058467 2.513898 + H ( 9) 2.867804 2.072643 1.011265 3.832334 3.251387 2.757084 + H ( 10) 3.331044 2.072080 1.010803 4.178254 3.509709 3.730957 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.710680 + H ( 9) 2.893625 2.371729 + H ( 10) 2.212269 2.586673 1.659167 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17713 function pairs ( 22184 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0839846059 3.48E-02 + 2 -134.9338616972 1.34E-02 + 3 -135.0973751966 4.03E-03 + 4 -135.1187460797 2.95E-03 + 5 -135.1499926557 2.71E-04 + 6 -135.1502532265 6.54E-05 + 7 -135.1502708647 1.36E-05 + 8 -135.1502716627 2.13E-06 + 9 -135.1502716812 8.69E-07 + 10 -135.1502716845 2.10E-07 + 11 -135.1502716847 3.24E-08 + 12 -135.1502716846 4.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 24.79 s + SCF energy in the final basis set = -135.1502716846 + Total energy in the final basis set = -135.1502716846 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.979 -0.822 -0.686 -0.566 -0.528 + -0.482 -0.435 -0.428 -0.398 -0.296 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.228 + 0.247 0.296 0.306 0.352 0.371 0.375 0.446 0.459 + 0.481 0.499 0.508 0.511 0.529 0.542 0.553 0.579 + 0.587 0.617 0.638 0.677 0.742 0.795 0.842 0.864 + 0.896 0.955 0.970 1.016 1.024 1.041 1.088 1.119 + 1.128 1.146 1.177 1.192 1.205 1.223 1.256 1.278 + 1.325 1.332 1.371 1.413 1.417 1.424 1.460 1.524 + 1.557 1.584 1.601 1.658 1.687 1.725 1.820 1.864 + 2.243 2.291 2.310 2.311 2.427 2.445 2.488 2.546 + 2.576 2.638 2.667 2.765 2.807 2.816 2.829 2.854 + 2.887 2.929 2.959 2.967 3.011 3.033 3.057 3.084 + 3.090 3.121 3.146 3.170 3.209 3.261 3.281 3.299 + 3.303 3.321 3.408 3.415 3.425 3.439 3.488 3.493 + 3.524 3.528 3.558 3.595 3.602 3.664 3.731 3.760 + 3.766 3.774 3.804 3.824 3.862 3.879 3.901 3.956 + 3.970 3.986 4.004 4.039 4.051 4.063 4.084 4.115 + 4.153 4.203 4.217 4.228 4.276 4.306 4.314 4.350 + 4.357 4.430 4.477 4.649 4.674 4.763 4.791 4.806 + 4.836 4.890 4.915 4.966 5.009 5.028 5.069 5.141 + 5.229 5.278 5.287 5.313 5.334 5.349 5.396 5.444 + 5.472 5.521 5.671 5.732 5.797 5.811 5.870 5.900 + 5.982 6.111 6.151 6.713 11.846 12.971 13.410 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.518 -0.979 -0.822 -0.686 -0.566 -0.528 + -0.482 -0.435 -0.428 -0.398 -0.296 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.228 + 0.247 0.296 0.306 0.352 0.371 0.375 0.446 0.459 + 0.481 0.499 0.508 0.511 0.529 0.542 0.553 0.579 + 0.587 0.617 0.638 0.677 0.742 0.795 0.842 0.864 + 0.896 0.955 0.970 1.016 1.024 1.041 1.088 1.119 + 1.128 1.146 1.177 1.192 1.205 1.223 1.256 1.278 + 1.325 1.332 1.371 1.413 1.417 1.424 1.460 1.524 + 1.557 1.584 1.601 1.658 1.687 1.725 1.820 1.864 + 2.243 2.291 2.310 2.311 2.427 2.445 2.488 2.546 + 2.576 2.638 2.667 2.765 2.807 2.816 2.829 2.854 + 2.887 2.929 2.959 2.967 3.011 3.033 3.057 3.084 + 3.090 3.121 3.146 3.170 3.209 3.261 3.281 3.299 + 3.303 3.321 3.408 3.415 3.425 3.439 3.488 3.493 + 3.524 3.528 3.558 3.595 3.602 3.664 3.731 3.760 + 3.766 3.774 3.804 3.824 3.862 3.879 3.901 3.956 + 3.970 3.986 4.004 4.039 4.051 4.063 4.084 4.115 + 4.153 4.203 4.217 4.228 4.276 4.306 4.314 4.350 + 4.357 4.430 4.477 4.649 4.674 4.763 4.791 4.806 + 4.836 4.890 4.915 4.966 5.009 5.028 5.069 5.141 + 5.229 5.278 5.287 5.313 5.334 5.349 5.396 5.444 + 5.472 5.521 5.671 5.732 5.797 5.811 5.870 5.900 + 5.982 6.111 6.151 6.713 11.846 12.971 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.301449 0.000000 + 2 C -0.119115 0.000000 + 3 N -0.436648 0.000000 + 4 H 0.094974 0.000000 + 5 H 0.113884 0.000000 + 6 H 0.100143 0.000000 + 7 H 0.104239 0.000000 + 8 H 0.088823 0.000000 + 9 H 0.176385 0.000000 + 10 H 0.178763 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4173 Y 0.5949 Z 0.9229 + Tot 1.1746 + Quadrupole Moments (Debye-Ang) + XX -19.1522 XY -0.4986 YY -20.8536 + XZ -0.7570 YZ -1.9194 ZZ -21.3422 + Octopole Moments (Debye-Ang^2) + XXX -14.1641 XXY 2.7463 XYY -2.7822 + YYY 4.8249 XXZ 1.2809 XYZ 2.1704 + YYZ 2.8546 XZZ -2.2368 YZZ 1.4756 + ZZZ 3.4404 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.6933 XXXY -1.3686 XXYY -39.6019 + XYYY -2.3105 YYYY -60.8719 XXXZ 6.8927 + XXYZ -3.6570 XYYZ -0.0092 YYYZ -6.3242 + XXZZ -38.3303 XYZZ -1.6272 YYZZ -16.5822 + XZZZ 2.9764 YZZZ -3.1567 ZZZZ -41.0063 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0022982 0.0119748 -0.0043542 0.0001869 -0.0003330 0.0007062 + 2 -0.0025192 -0.0044040 0.0047661 -0.0001241 0.0001068 -0.0004785 + 3 0.0029903 -0.0101209 0.0064065 -0.0000020 0.0001292 -0.0000992 + 7 8 9 10 + 1 -0.0078049 -0.0030854 0.0016624 -0.0012511 + 2 0.0017828 0.0019136 -0.0026516 0.0016080 + 3 0.0066024 -0.0019347 0.0006572 -0.0046288 + Max gradient component = 1.197E-02 + RMS gradient = 4.203E-03 + Gradient time: CPU 5.94 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3362712540 -0.2311358897 -0.1995403584 + 2 C 0.0065853692 0.4301904753 0.1195960088 + 3 N -1.1229030700 -0.4693041002 -0.1137770312 + 4 H 2.1652849882 0.4585261039 -0.0449075703 + 5 H 1.3451838960 -0.5749200792 -1.2322911688 + 6 H 1.4956799477 -1.0976650147 0.4438921766 + 7 H -0.1997024854 1.3268246188 -0.4659193826 + 8 H 0.0149996699 0.8073298551 1.1497706441 + 9 H -1.2542139277 -1.1303288106 0.6401864936 + 10 H -1.9831887888 0.0288803740 -0.2966520713 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150271685 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.149 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.967878 0.044998 0.060264 0.072809 0.081508 0.083101 + 0.083970 0.121556 0.142886 0.160000 0.163438 0.225013 + 0.310419 0.340992 0.347046 0.347778 0.348824 0.349890 + 0.366436 0.457873 0.464472 1.037780 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002110 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00075076 + Step Taken. Stepsize is 0.074198 + + Maximum Tolerance Cnvgd? + Gradient 0.004430 0.000300 NO + Displacement 0.034744 0.001200 NO + Energy change 0.001687 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.084437 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3281714862 -0.2273909986 -0.2013429542 + 2 C 0.0039010771 0.4324915319 0.1264944453 + 3 N -1.1172425800 -0.4759932735 -0.1094761730 + 4 H 2.1585698624 0.4605119390 -0.0470464512 + 5 H 1.3342901036 -0.5690671673 -1.2349969088 + 6 H 1.4850817995 -1.0950832324 0.4405036741 + 7 H -0.1773442302 1.3296331674 -0.4675807492 + 8 H 0.0234007817 0.8071299570 1.1587131762 + 9 H -1.2592357606 -1.1266824313 0.6494537558 + 10 H -1.9755956866 0.0128480405 -0.3143640744 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9877530352 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515458 + N ( 3) 2.459734 1.462187 + H ( 4) 1.089302 2.161828 3.407622 + H ( 5) 1.088678 2.150980 2.699161 1.775020 + H ( 6) 1.090632 2.150810 2.730905 1.763850 1.762593 + H ( 7) 2.182151 1.091164 2.066866 2.527591 2.545394 3.076935 + H ( 8) 2.149980 1.098276 2.134427 2.476479 3.056501 2.504147 + H ( 9) 2.868319 2.073650 1.009719 3.832192 3.253992 2.752442 + H ( 10) 3.314418 2.070957 1.008819 4.166916 3.484470 3.711284 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.719924 + H ( 9) 2.907188 2.375738 + H ( 10) 2.234078 2.607073 1.655490 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0902948812 3.49E-02 + 2 -134.9348138478 1.34E-02 + 3 -135.0978762518 4.03E-03 + 4 -135.1192482455 2.95E-03 + 5 -135.1505182043 2.69E-04 + 6 -135.1507731774 6.55E-05 + 7 -135.1507908024 1.36E-05 + 8 -135.1507916025 2.06E-06 + 9 -135.1507916203 8.33E-07 + 10 -135.1507916233 2.14E-07 + 11 -135.1507916236 3.27E-08 + 12 -135.1507916234 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 24.94 s + SCF energy in the final basis set = -135.1507916234 + Total energy in the final basis set = -135.1507916234 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.517 -0.980 -0.823 -0.685 -0.566 -0.529 + -0.483 -0.435 -0.427 -0.397 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.168 0.173 0.229 + 0.247 0.295 0.307 0.352 0.371 0.375 0.447 0.459 + 0.481 0.499 0.508 0.511 0.530 0.542 0.554 0.577 + 0.588 0.618 0.639 0.676 0.739 0.799 0.843 0.865 + 0.896 0.957 0.973 1.015 1.023 1.043 1.087 1.124 + 1.130 1.149 1.176 1.193 1.205 1.223 1.253 1.279 + 1.322 1.329 1.372 1.414 1.419 1.426 1.462 1.522 + 1.556 1.583 1.599 1.659 1.687 1.726 1.820 1.870 + 2.244 2.294 2.309 2.315 2.432 2.450 2.487 2.549 + 2.576 2.636 2.666 2.768 2.807 2.819 2.832 2.854 + 2.888 2.929 2.959 2.971 3.013 3.031 3.060 3.083 + 3.091 3.119 3.148 3.169 3.209 3.262 3.284 3.298 + 3.304 3.323 3.410 3.416 3.425 3.441 3.485 3.493 + 3.524 3.528 3.561 3.602 3.605 3.664 3.734 3.763 + 3.774 3.776 3.809 3.823 3.862 3.882 3.900 3.958 + 3.968 3.987 4.001 4.040 4.045 4.064 4.089 4.118 + 4.151 4.207 4.218 4.230 4.279 4.312 4.316 4.354 + 4.359 4.431 4.479 4.646 4.675 4.765 4.789 4.810 + 4.834 4.889 4.906 4.962 5.007 5.030 5.071 5.140 + 5.229 5.283 5.294 5.313 5.345 5.354 5.400 5.450 + 5.473 5.528 5.677 5.730 5.799 5.814 5.874 5.905 + 5.982 6.116 6.147 6.720 11.857 12.998 13.438 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.517 -0.980 -0.823 -0.685 -0.566 -0.529 + -0.483 -0.435 -0.427 -0.397 -0.297 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.168 0.173 0.229 + 0.247 0.295 0.307 0.352 0.371 0.375 0.447 0.459 + 0.481 0.499 0.508 0.511 0.530 0.542 0.554 0.577 + 0.588 0.618 0.639 0.676 0.739 0.799 0.843 0.865 + 0.896 0.957 0.973 1.015 1.023 1.043 1.087 1.124 + 1.130 1.149 1.176 1.193 1.205 1.223 1.253 1.279 + 1.322 1.329 1.372 1.414 1.419 1.426 1.462 1.522 + 1.556 1.583 1.599 1.659 1.687 1.726 1.820 1.870 + 2.244 2.294 2.309 2.315 2.432 2.450 2.487 2.549 + 2.576 2.636 2.666 2.768 2.807 2.819 2.832 2.854 + 2.888 2.929 2.959 2.971 3.013 3.031 3.060 3.083 + 3.091 3.119 3.148 3.169 3.209 3.262 3.284 3.298 + 3.304 3.323 3.410 3.416 3.425 3.441 3.485 3.493 + 3.524 3.528 3.561 3.602 3.605 3.664 3.734 3.763 + 3.774 3.776 3.809 3.823 3.862 3.882 3.900 3.958 + 3.968 3.987 4.001 4.040 4.045 4.064 4.089 4.118 + 4.151 4.207 4.218 4.230 4.279 4.312 4.316 4.354 + 4.359 4.431 4.479 4.646 4.675 4.765 4.789 4.810 + 4.834 4.889 4.906 4.962 5.007 5.030 5.071 5.140 + 5.229 5.283 5.294 5.313 5.345 5.354 5.400 5.450 + 5.473 5.528 5.677 5.730 5.799 5.814 5.874 5.905 + 5.982 6.116 6.147 6.720 11.857 12.998 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.299987 0.000000 + 2 C -0.119457 0.000000 + 3 N -0.436138 0.000000 + 4 H 0.093721 0.000000 + 5 H 0.113515 0.000000 + 6 H 0.099155 0.000000 + 7 H 0.104409 0.000000 + 8 H 0.088834 0.000000 + 9 H 0.177045 0.000000 + 10 H 0.178904 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4502 Y 0.6025 Z 0.9009 + Tot 1.1736 + Quadrupole Moments (Debye-Ang) + XX -19.1861 XY -0.3994 YY -20.9008 + XZ -0.7074 YZ -1.9323 ZZ -21.2559 + Octopole Moments (Debye-Ang^2) + XXX -14.2702 XXY 2.6165 XYY -2.7334 + YYY 4.9041 XXZ 1.1221 XYZ 2.1672 + YYZ 2.8093 XZZ -2.3145 YZZ 1.4719 + ZZZ 3.3122 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.4946 XXXY -1.4201 XXYY -39.4270 + XYYY -2.5817 YYYY -61.1689 XXXZ 7.1527 + XXYZ -3.6330 XYYZ -0.0271 YYYZ -6.4029 + XXZZ -37.9487 XYZZ -1.6618 YYZZ -16.6103 + XZZZ 3.1178 YZZZ -3.1962 ZZZZ -41.1069 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001424 0.0093256 -0.0044510 -0.0001614 -0.0000733 -0.0000496 + 2 -0.0010895 -0.0041426 0.0022425 -0.0000634 -0.0000015 -0.0000174 + 3 0.0020084 -0.0086240 0.0069647 -0.0000562 -0.0000465 0.0000474 + 7 8 9 10 + 1 -0.0043731 -0.0016525 0.0012775 0.0003001 + 2 0.0024093 0.0018571 -0.0019121 0.0007175 + 3 0.0051083 -0.0007884 -0.0003948 -0.0042189 + Max gradient component = 9.326E-03 + RMS gradient = 3.361E-03 + Gradient time: CPU 6.01 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3281714862 -0.2273909986 -0.2013429542 + 2 C 0.0039010771 0.4324915319 0.1264944453 + 3 N -1.1172425800 -0.4759932735 -0.1094761730 + 4 H 2.1585698624 0.4605119390 -0.0470464512 + 5 H 1.3342901036 -0.5690671673 -1.2349969088 + 6 H 1.4850817995 -1.0950832324 0.4405036741 + 7 H -0.1773442302 1.3296331674 -0.4675807492 + 8 H 0.0234007817 0.8071299570 1.1587131762 + 9 H -1.2592357606 -1.1266824313 0.6494537558 + 10 H -1.9755956866 0.0128480405 -0.3143640744 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150791623 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957274 0.037099 0.045039 0.071742 0.076963 0.083102 + 0.083966 0.103128 0.133512 0.159766 0.160000 0.165313 + 0.231001 0.327447 0.343071 0.347148 0.348296 0.349498 + 0.350692 0.373132 0.457746 0.463244 1.052952 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00058623 + Step Taken. Stepsize is 0.119659 + + Maximum Tolerance Cnvgd? + Gradient 0.002382 0.000300 NO + Displacement 0.056277 0.001200 NO + Energy change -0.000520 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.117372 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3238995656 -0.2224461934 -0.2033870682 + 2 C -0.0027743901 0.4305061646 0.1378598807 + 3 N -1.1134534449 -0.4832687615 -0.1052011290 + 4 H 2.1545952314 0.4658687386 -0.0496422031 + 5 H 1.3246761774 -0.5573637178 -1.2391456431 + 6 H 1.4887026152 -1.0947524481 0.4303851452 + 7 H -0.1553849951 1.3218294611 -0.4729366236 + 8 H 0.0278482058 0.7971892349 1.1728230773 + 9 H -1.2771973216 -1.1060126049 0.6706721416 + 10 H -1.9669147904 -0.0031523407 -0.3410698373 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0592814975 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517518 + N ( 3) 2.453234 1.458654 + H ( 4) 1.089711 2.165791 3.403541 + H ( 5) 1.088562 2.152709 2.689944 1.775018 + H ( 6) 1.090755 2.153251 2.726166 1.763343 1.761540 + H ( 7) 2.155395 1.091247 2.076416 2.499571 2.511777 3.059229 + H ( 8) 2.147873 1.098428 2.139039 2.475328 3.055187 2.502949 + H ( 9) 2.882772 2.066140 1.008266 3.842768 3.273861 2.776341 + H ( 10) 3.300986 2.067675 1.007245 4.158336 3.456626 3.705135 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.737051 + H ( 9) 2.908732 2.361668 + H ( 10) 2.248245 2.628973 1.647918 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0948374841 3.50E-02 + 2 -134.9353374708 1.34E-02 + 3 -135.0982460822 4.03E-03 + 4 -135.1196402413 2.95E-03 + 5 -135.1508647141 2.66E-04 + 6 -135.1511149974 6.52E-05 + 7 -135.1511324833 1.37E-05 + 8 -135.1511332892 1.99E-06 + 9 -135.1511333062 7.96E-07 + 10 -135.1511333089 2.17E-07 + 11 -135.1511333092 3.27E-08 + 12 -135.1511333090 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.32 s + SCF energy in the final basis set = -135.1511333090 + Total energy in the final basis set = -135.1511333090 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.516 -0.981 -0.822 -0.684 -0.568 -0.530 + -0.483 -0.435 -0.427 -0.396 -0.298 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.173 0.228 + 0.247 0.296 0.310 0.352 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.510 0.530 0.541 0.554 0.575 + 0.588 0.620 0.641 0.672 0.737 0.804 0.844 0.866 + 0.896 0.958 0.977 1.014 1.024 1.045 1.086 1.127 + 1.133 1.150 1.175 1.196 1.205 1.224 1.251 1.279 + 1.316 1.328 1.372 1.412 1.419 1.430 1.465 1.521 + 1.557 1.583 1.598 1.658 1.683 1.728 1.819 1.873 + 2.244 2.295 2.309 2.318 2.438 2.452 2.483 2.548 + 2.577 2.632 2.664 2.772 2.806 2.822 2.835 2.855 + 2.891 2.927 2.958 2.973 3.016 3.029 3.062 3.081 + 3.095 3.117 3.151 3.166 3.208 3.259 3.286 3.295 + 3.306 3.326 3.412 3.418 3.426 3.443 3.481 3.494 + 3.520 3.529 3.561 3.602 3.615 3.669 3.732 3.763 + 3.773 3.784 3.815 3.824 3.862 3.885 3.901 3.958 + 3.966 3.988 3.994 4.038 4.042 4.065 4.089 4.122 + 4.149 4.208 4.220 4.231 4.280 4.312 4.323 4.355 + 4.364 4.431 4.483 4.645 4.681 4.767 4.785 4.816 + 4.830 4.877 4.902 4.961 5.008 5.033 5.075 5.140 + 5.227 5.287 5.296 5.313 5.355 5.359 5.399 5.457 + 5.477 5.535 5.681 5.727 5.800 5.819 5.876 5.909 + 5.982 6.118 6.148 6.728 11.866 13.047 13.429 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.516 -0.981 -0.822 -0.684 -0.568 -0.530 + -0.483 -0.435 -0.427 -0.396 -0.298 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.173 0.228 + 0.247 0.296 0.310 0.352 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.510 0.530 0.541 0.554 0.575 + 0.588 0.620 0.641 0.672 0.737 0.804 0.844 0.866 + 0.896 0.958 0.977 1.014 1.024 1.045 1.086 1.127 + 1.133 1.150 1.175 1.196 1.205 1.224 1.251 1.279 + 1.316 1.328 1.372 1.412 1.419 1.430 1.465 1.521 + 1.557 1.583 1.598 1.658 1.683 1.728 1.819 1.873 + 2.244 2.295 2.309 2.318 2.438 2.452 2.483 2.548 + 2.577 2.632 2.664 2.772 2.806 2.822 2.835 2.855 + 2.891 2.927 2.958 2.973 3.016 3.029 3.062 3.081 + 3.095 3.117 3.151 3.166 3.208 3.259 3.286 3.295 + 3.306 3.326 3.412 3.418 3.426 3.443 3.481 3.494 + 3.520 3.529 3.561 3.602 3.615 3.669 3.732 3.763 + 3.773 3.784 3.815 3.824 3.862 3.885 3.901 3.958 + 3.966 3.988 3.994 4.038 4.042 4.065 4.089 4.122 + 4.149 4.208 4.220 4.231 4.280 4.312 4.323 4.355 + 4.364 4.431 4.483 4.645 4.681 4.767 4.785 4.816 + 4.830 4.877 4.902 4.961 5.008 5.033 5.075 5.140 + 5.227 5.287 5.296 5.313 5.355 5.359 5.399 5.457 + 5.477 5.535 5.681 5.727 5.800 5.819 5.876 5.909 + 5.982 6.118 6.148 6.728 11.866 13.047 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298740 0.000000 + 2 C -0.121257 0.000000 + 3 N -0.432469 0.000000 + 4 H 0.092548 0.000000 + 5 H 0.113067 0.000000 + 6 H 0.098103 0.000000 + 7 H 0.104203 0.000000 + 8 H 0.089288 0.000000 + 9 H 0.176481 0.000000 + 10 H 0.178777 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5003 Y 0.6286 Z 0.8812 + Tot 1.1925 + Quadrupole Moments (Debye-Ang) + XX -19.1927 XY -0.3201 YY -21.0573 + XZ -0.6599 YZ -1.9488 ZZ -21.1004 + Octopole Moments (Debye-Ang^2) + XXX -14.3915 XXY 2.4889 XYY -2.5959 + YYY 5.1135 XXZ 0.9732 XYZ 2.1767 + YYZ 2.7230 XZZ -2.4870 YZZ 1.4856 + ZZZ 3.1701 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.1174 XXXY -1.4510 XXYY -39.3792 + XYYY -2.9785 YYYY -61.3881 XXXZ 7.5044 + XXYZ -3.6540 XYYZ -0.0029 YYYZ -6.4339 + XXZZ -37.6330 XYZZ -1.6388 YYZZ -16.5971 + XZZZ 3.3121 YZZZ -3.2497 ZZZZ -41.2582 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009540 0.0024381 -0.0031310 0.0001159 0.0001516 -0.0002395 + 2 0.0004321 -0.0039216 0.0018749 -0.0001701 -0.0001376 0.0001498 + 3 0.0001816 -0.0048349 0.0062382 -0.0000491 0.0000215 0.0001152 + 7 8 9 10 + 1 -0.0009138 -0.0000943 0.0011761 0.0014509 + 2 0.0017806 0.0008701 -0.0003965 -0.0004817 + 3 0.0024080 0.0003986 -0.0010699 -0.0034093 + Max gradient component = 6.238E-03 + RMS gradient = 2.046E-03 + Gradient time: CPU 5.97 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3238995656 -0.2224461934 -0.2033870682 + 2 C -0.0027743901 0.4305061646 0.1378598807 + 3 N -1.1134534449 -0.4832687615 -0.1052011290 + 4 H 2.1545952314 0.4658687386 -0.0496422031 + 5 H 1.3246761774 -0.5573637178 -1.2391456431 + 6 H 1.4887026152 -1.0947524481 0.4303851452 + 7 H -0.1553849951 1.3218294611 -0.4729366236 + 8 H 0.0278482058 0.7971892349 1.1728230773 + 9 H -1.2771973216 -1.1060126049 0.6706721416 + 10 H -1.9669147904 -0.0031523407 -0.3410698373 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151133309 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.946304 0.025896 0.045039 0.072660 0.078334 0.083170 + 0.083976 0.111844 0.135425 0.159811 0.160000 0.162231 + 0.165636 0.231787 0.328304 0.344659 0.347152 0.348751 + 0.349733 0.353375 0.373738 0.458021 0.471525 1.071614 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000046 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007928 + Step Taken. Stepsize is 0.049300 + + Maximum Tolerance Cnvgd? + Gradient 0.001109 0.000300 NO + Displacement 0.025536 0.001200 NO + Energy change -0.000342 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046565 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3253512263 -0.2215974997 -0.2036807088 + 2 C -0.0038720970 0.4288303518 0.1411092144 + 3 N -1.1122326641 -0.4873935612 -0.1051344571 + 4 H 2.1539686307 0.4692525396 -0.0500640766 + 5 H 1.3231910037 -0.5529414646 -1.2405926460 + 6 H 1.4954632252 -1.0960316061 0.4260863632 + 7 H -0.1537628181 1.3167510346 -0.4747069647 + 8 H 0.0278187190 0.7920322193 1.1761485338 + 9 H -1.2893867121 -1.0962095389 0.6796499576 + 10 H -1.9625416605 -0.0042949420 -0.3484574754 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0321328662 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519464 + N ( 3) 2.454012 1.458960 + H ( 4) 1.089715 2.166670 3.403862 + H ( 5) 1.088568 2.152690 2.687908 1.775508 + H ( 6) 1.090954 2.157411 2.729966 1.763650 1.761375 + H ( 7) 2.151221 1.090917 2.076099 2.494835 2.502743 3.058250 + H ( 8) 2.148247 1.097372 2.139704 2.475540 3.054109 2.506264 + H ( 9) 2.895181 2.065991 1.008924 3.852253 3.287557 2.796370 + H ( 10) 3.298245 2.064863 1.007778 4.154388 3.448617 3.708046 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741731 + H ( 9) 2.905953 2.355207 + H ( 10) 2.243386 2.630607 1.643904 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0926406218 3.49E-02 + 2 -134.9351445466 1.34E-02 + 3 -135.0982692391 4.03E-03 + 4 -135.1196689312 2.95E-03 + 5 -135.1509193855 2.68E-04 + 6 -135.1511732207 6.53E-05 + 7 -135.1511907727 1.37E-05 + 8 -135.1511915836 1.98E-06 + 9 -135.1511916005 7.93E-07 + 10 -135.1511916033 2.18E-07 + 11 -135.1511916035 3.28E-08 + 12 -135.1511916034 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.67 s + SCF energy in the final basis set = -135.1511916034 + Total energy in the final basis set = -135.1511916034 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.396 -0.299 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.247 0.296 0.310 0.351 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.509 0.529 0.541 0.554 0.574 + 0.588 0.620 0.641 0.670 0.735 0.804 0.845 0.867 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.128 + 1.133 1.150 1.174 1.197 1.205 1.223 1.252 1.278 + 1.315 1.327 1.372 1.410 1.419 1.430 1.465 1.521 + 1.557 1.584 1.598 1.656 1.682 1.727 1.817 1.872 + 2.243 2.296 2.308 2.318 2.440 2.451 2.480 2.546 + 2.577 2.631 2.663 2.774 2.805 2.823 2.836 2.854 + 2.892 2.926 2.958 2.974 3.016 3.028 3.061 3.081 + 3.096 3.118 3.152 3.164 3.208 3.256 3.287 3.294 + 3.306 3.326 3.412 3.418 3.427 3.441 3.480 3.494 + 3.517 3.529 3.560 3.600 3.617 3.671 3.729 3.761 + 3.772 3.785 3.815 3.826 3.862 3.883 3.901 3.959 + 3.966 3.987 3.992 4.036 4.042 4.063 4.086 4.122 + 4.148 4.204 4.220 4.232 4.278 4.307 4.325 4.356 + 4.366 4.429 4.485 4.645 4.684 4.769 4.785 4.816 + 4.829 4.875 4.902 4.960 5.008 5.033 5.077 5.141 + 5.226 5.286 5.295 5.312 5.355 5.364 5.396 5.457 + 5.479 5.536 5.677 5.724 5.801 5.819 5.872 5.907 + 5.976 6.114 6.146 6.730 11.860 13.043 13.417 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.396 -0.299 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.247 0.296 0.310 0.351 0.371 0.375 0.449 0.459 + 0.481 0.500 0.508 0.509 0.529 0.541 0.554 0.574 + 0.588 0.620 0.641 0.670 0.735 0.804 0.845 0.867 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.128 + 1.133 1.150 1.174 1.197 1.205 1.223 1.252 1.278 + 1.315 1.327 1.372 1.410 1.419 1.430 1.465 1.521 + 1.557 1.584 1.598 1.656 1.682 1.727 1.817 1.872 + 2.243 2.296 2.308 2.318 2.440 2.451 2.480 2.546 + 2.577 2.631 2.663 2.774 2.805 2.823 2.836 2.854 + 2.892 2.926 2.958 2.974 3.016 3.028 3.061 3.081 + 3.096 3.118 3.152 3.164 3.208 3.256 3.287 3.294 + 3.306 3.326 3.412 3.418 3.427 3.441 3.480 3.494 + 3.517 3.529 3.560 3.600 3.617 3.671 3.729 3.761 + 3.772 3.785 3.815 3.826 3.862 3.883 3.901 3.959 + 3.966 3.987 3.992 4.036 4.042 4.063 4.086 4.122 + 4.148 4.204 4.220 4.232 4.278 4.307 4.325 4.356 + 4.366 4.429 4.485 4.645 4.684 4.769 4.785 4.816 + 4.829 4.875 4.902 4.960 5.008 5.033 5.077 5.141 + 5.226 5.286 5.295 5.312 5.355 5.364 5.396 5.457 + 5.479 5.536 5.677 5.724 5.801 5.819 5.872 5.907 + 5.976 6.114 6.146 6.730 11.860 13.043 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298243 0.000000 + 2 C -0.122723 0.000000 + 3 N -0.430449 0.000000 + 4 H 0.092245 0.000000 + 5 H 0.112947 0.000000 + 6 H 0.098133 0.000000 + 7 H 0.104213 0.000000 + 8 H 0.090020 0.000000 + 9 H 0.175792 0.000000 + 10 H 0.178065 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5134 Y 0.6512 Z 0.8854 + Tot 1.2131 + Quadrupole Moments (Debye-Ang) + XX -19.1937 XY -0.3242 YY -21.1253 + XZ -0.6634 YZ -1.9545 ZZ -21.0478 + Octopole Moments (Debye-Ang^2) + XXX -14.4455 XXY 2.4827 XYY -2.5426 + YYY 5.2657 XXZ 0.9966 XYZ 2.1924 + YYZ 2.7075 XZZ -2.5642 YZZ 1.5136 + ZZZ 3.1617 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.5251 XXXY -1.4961 XXYY -39.4109 + XYYY -3.1611 YYYY -61.4941 XXXZ 7.5292 + XXYZ -3.6993 XYYZ 0.0096 YYYZ -6.4285 + XXZZ -37.5977 XYZZ -1.6283 YYZZ -16.5977 + XZZZ 3.3490 YZZZ -3.2664 ZZZZ -41.2820 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003943 0.0007114 -0.0019613 0.0000594 0.0000368 -0.0000348 + 2 0.0003237 -0.0025607 0.0017106 -0.0001367 -0.0001576 -0.0000247 + 3 -0.0001334 -0.0034491 0.0052546 0.0000127 0.0000123 0.0000857 + 7 8 9 10 + 1 -0.0005757 0.0002215 0.0006931 0.0012439 + 2 0.0012708 0.0003291 -0.0003619 -0.0003925 + 3 0.0017338 0.0002283 -0.0007009 -0.0030441 + Max gradient component = 5.255E-03 + RMS gradient = 1.537E-03 + Gradient time: CPU 6.04 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3253512263 -0.2215974997 -0.2036807088 + 2 C -0.0038720970 0.4288303518 0.1411092144 + 3 N -1.1122326641 -0.4873935612 -0.1051344571 + 4 H 2.1539686307 0.4692525396 -0.0500640766 + 5 H 1.3231910037 -0.5529414646 -1.2405926460 + 6 H 1.4954632252 -1.0960316061 0.4260863632 + 7 H -0.1537628181 1.3167510346 -0.4747069647 + 8 H 0.0278187190 0.7920322193 1.1761485338 + 9 H -1.2893867121 -1.0962095389 0.6796499576 + 10 H -1.9625416605 -0.0042949420 -0.3484574754 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151191603 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014446 0.045054 0.072884 0.080359 0.082989 0.083975 + 0.108211 0.134421 0.159592 0.159964 0.160000 0.163262 + 0.165392 0.231149 0.324729 0.339443 0.347299 0.347761 + 0.349076 0.350038 0.380967 0.458144 0.460638 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006532 + Step Taken. Stepsize is 0.059312 + + Maximum Tolerance Cnvgd? + Gradient 0.001087 0.000300 NO + Displacement 0.030651 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.053435 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3283387150 -0.2209846808 -0.2042333197 + 2 C -0.0035229321 0.4260060436 0.1429945145 + 3 N -1.1109450143 -0.4935575427 -0.1068448022 + 4 H 2.1544660470 0.4726695632 -0.0498791220 + 5 H 1.3242722284 -0.5478387216 -1.2425462954 + 6 H 1.5021256646 -1.0975377017 0.4214659324 + 7 H -0.1557903572 1.3110350322 -0.4756783874 + 8 H 0.0258504265 0.7852252304 1.1782310715 + 9 H -1.3031113342 -1.0828227720 0.6903856966 + 10 H -1.9576865905 -0.0037969177 -0.3535375478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9842730334 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520861 + N ( 3) 2.456397 1.460959 + H ( 4) 1.089710 2.167093 3.405840 + H ( 5) 1.088551 2.152008 2.687573 1.775701 + H ( 6) 1.090893 2.160025 2.733504 1.764445 1.761459 + H ( 7) 2.150211 1.090513 2.074828 2.494283 2.496815 3.058558 + H ( 8) 2.149452 1.096182 2.139862 2.477287 3.053379 2.509358 + H ( 9) 2.909921 2.065219 1.009821 3.862951 3.305386 2.818136 + H ( 10) 3.296578 2.061560 1.008808 4.150786 3.443482 3.710418 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744960 + H ( 9) 2.899415 2.343872 + H ( 10) 2.233950 2.627411 1.637847 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0890820723 3.49E-02 + 2 -134.9348119360 1.34E-02 + 3 -135.0982825558 4.03E-03 + 4 -135.1196698033 2.95E-03 + 5 -135.1509532724 2.71E-04 + 6 -135.1512134785 6.57E-05 + 7 -135.1512312037 1.38E-05 + 8 -135.1512320238 1.98E-06 + 9 -135.1512320407 8.03E-07 + 10 -135.1512320436 2.17E-07 + 11 -135.1512320438 3.28E-08 + 12 -135.1512320436 4.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 25.38 s + SCF energy in the final basis set = -135.1512320436 + Total energy in the final basis set = -135.1512320436 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.397 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.482 0.500 0.507 0.509 0.529 0.540 0.553 0.573 + 0.589 0.619 0.641 0.668 0.734 0.804 0.846 0.868 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.197 1.205 1.223 1.253 1.277 + 1.313 1.327 1.372 1.407 1.419 1.430 1.465 1.521 + 1.557 1.585 1.599 1.654 1.680 1.726 1.815 1.870 + 2.243 2.296 2.308 2.316 2.442 2.449 2.477 2.543 + 2.577 2.630 2.662 2.775 2.803 2.822 2.836 2.853 + 2.893 2.925 2.958 2.975 3.015 3.027 3.058 3.082 + 3.097 3.119 3.152 3.163 3.208 3.252 3.288 3.292 + 3.307 3.326 3.411 3.418 3.428 3.439 3.479 3.496 + 3.512 3.528 3.558 3.597 3.617 3.673 3.725 3.758 + 3.771 3.786 3.814 3.828 3.862 3.881 3.900 3.960 + 3.967 3.987 3.992 4.033 4.042 4.060 4.081 4.121 + 4.147 4.198 4.220 4.233 4.275 4.302 4.325 4.358 + 4.373 4.426 4.486 4.645 4.687 4.773 4.786 4.815 + 4.830 4.873 4.902 4.959 5.008 5.031 5.081 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.481 5.536 5.670 5.720 5.800 5.820 5.867 5.903 + 5.966 6.108 6.142 6.733 11.845 13.024 13.409 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.982 -0.822 -0.684 -0.567 -0.530 + -0.482 -0.434 -0.427 -0.397 -0.300 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.482 0.500 0.507 0.509 0.529 0.540 0.553 0.573 + 0.589 0.619 0.641 0.668 0.734 0.804 0.846 0.868 + 0.896 0.958 0.977 1.013 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.197 1.205 1.223 1.253 1.277 + 1.313 1.327 1.372 1.407 1.419 1.430 1.465 1.521 + 1.557 1.585 1.599 1.654 1.680 1.726 1.815 1.870 + 2.243 2.296 2.308 2.316 2.442 2.449 2.477 2.543 + 2.577 2.630 2.662 2.775 2.803 2.822 2.836 2.853 + 2.893 2.925 2.958 2.975 3.015 3.027 3.058 3.082 + 3.097 3.119 3.152 3.163 3.208 3.252 3.288 3.292 + 3.307 3.326 3.411 3.418 3.428 3.439 3.479 3.496 + 3.512 3.528 3.558 3.597 3.617 3.673 3.725 3.758 + 3.771 3.786 3.814 3.828 3.862 3.881 3.900 3.960 + 3.967 3.987 3.992 4.033 4.042 4.060 4.081 4.121 + 4.147 4.198 4.220 4.233 4.275 4.302 4.325 4.358 + 4.373 4.426 4.486 4.645 4.687 4.773 4.786 4.815 + 4.830 4.873 4.902 4.959 5.008 5.031 5.081 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.481 5.536 5.670 5.720 5.800 5.820 5.867 5.903 + 5.966 6.108 6.142 6.733 11.845 13.024 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.297458 0.000000 + 2 C -0.124828 0.000000 + 3 N -0.427694 0.000000 + 4 H 0.092081 0.000000 + 5 H 0.112905 0.000000 + 6 H 0.098342 0.000000 + 7 H 0.104176 0.000000 + 8 H 0.091010 0.000000 + 9 H 0.174583 0.000000 + 10 H 0.176884 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5197 Y 0.6870 Z 0.8999 + Tot 1.2458 + Quadrupole Moments (Debye-Ang) + XX -19.1908 XY -0.3558 YY -21.2149 + XZ -0.6900 YZ -1.9597 ZZ -20.9947 + Octopole Moments (Debye-Ang^2) + XXX -14.4969 XXY 2.5275 XYY -2.4713 + YYY 5.5085 XXZ 1.0750 XYZ 2.2133 + YYZ 2.7127 XZZ -2.6468 YZZ 1.5602 + ZZZ 3.2110 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.1199 XXXY -1.5993 XXYY -39.5033 + XYYY -3.4299 YYYY -61.6435 XXXZ 7.4594 + XXYZ -3.7561 XYYZ 0.0266 YYYZ -6.4112 + XXZZ -37.5882 XYZZ -1.6334 YYZZ -16.6089 + XZZZ 3.3515 YZZZ -3.2888 ZZZZ -41.2870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003092 0.0003199 -0.0009894 0.0000065 -0.0001013 0.0000491 + 2 -0.0000244 -0.0011485 0.0011090 -0.0000605 -0.0001040 -0.0000873 + 3 -0.0002160 -0.0022145 0.0038891 0.0000241 -0.0000020 0.0000199 + 7 8 9 10 + 1 -0.0007685 0.0002549 0.0001529 0.0007666 + 2 0.0007199 -0.0001446 -0.0001199 -0.0001398 + 3 0.0013087 -0.0000405 -0.0002509 -0.0025179 + Max gradient component = 3.889E-03 + RMS gradient = 1.061E-03 + Gradient time: CPU 6.00 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3283387150 -0.2209846808 -0.2042333197 + 2 C -0.0035229321 0.4260060436 0.1429945145 + 3 N -1.1109450143 -0.4935575427 -0.1068448022 + 4 H 2.1544660470 0.4726695632 -0.0498791220 + 5 H 1.3242722284 -0.5478387216 -1.2425462954 + 6 H 1.5021256646 -1.0975377017 0.4214659324 + 7 H -0.1557903572 1.3110350322 -0.4756783874 + 8 H 0.0258504265 0.7852252304 1.1782310715 + 9 H -1.3031113342 -1.0828227720 0.6903856966 + 10 H -1.9576865905 -0.0037969177 -0.3535375478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151232044 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012397 0.045071 0.070758 0.077407 0.083079 0.083980 + 0.100056 0.134382 0.159554 0.159988 0.160165 0.164858 + 0.165280 0.231625 0.327331 0.339453 0.347313 0.347727 + 0.349021 0.349950 0.381080 0.458090 0.461453 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001295 + Step Taken. Stepsize is 0.022219 + + Maximum Tolerance Cnvgd? + Gradient 0.000655 0.000300 NO + Displacement 0.011866 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017548 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3292790885 -0.2208855519 -0.2045829469 + 2 C -0.0027403168 0.4250901242 0.1424084957 + 3 N -1.1102381389 -0.4964889739 -0.1083572360 + 4 H 2.1550555094 0.4729274282 -0.0492661567 + 5 H 1.3259665189 -0.5461912915 -1.2433697632 + 6 H 1.5025574526 -1.0981818425 0.4200393677 + 7 H -0.1576228903 1.3104069355 -0.4752243514 + 8 H 0.0241790775 0.7832242386 1.1779254127 + 9 H -1.3063137472 -1.0779209191 0.6942229400 + 10 H -1.9561257006 -0.0035826149 -0.3534380214 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9672180957 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520514 + N ( 3) 2.456921 1.462444 + H ( 4) 1.089682 2.166820 3.406670 + H ( 5) 1.088537 2.151565 2.688088 1.775352 + H ( 6) 1.090792 2.159481 2.732753 1.764762 1.761479 + H ( 7) 2.151507 1.090525 2.075317 2.496256 2.497607 3.059248 + H ( 8) 2.150082 1.096029 2.139881 2.478491 3.053632 2.509917 + H ( 9) 2.913539 2.064666 1.010269 3.865098 3.311480 2.822294 + H ( 10) 3.295946 2.060422 1.009231 4.149867 3.443622 3.709300 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744671 + H ( 9) 2.896758 2.338384 + H ( 10) 2.230698 2.624071 1.635253 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876699610 3.49E-02 + 2 -134.9346490803 1.34E-02 + 3 -135.0982648068 4.03E-03 + 4 -135.1196505441 2.96E-03 + 5 -135.1509586142 2.72E-04 + 6 -135.1512215758 6.59E-05 + 7 -135.1512394225 1.38E-05 + 8 -135.1512402478 1.99E-06 + 9 -135.1512402648 8.09E-07 + 10 -135.1512402677 2.17E-07 + 11 -135.1512402680 3.28E-08 + 12 -135.1512402678 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 25.34 s + SCF energy in the final basis set = -135.1512402678 + Total energy in the final basis set = -135.1512402678 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.397 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.573 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.868 + 0.896 0.958 0.977 1.014 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.465 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.869 + 2.242 2.296 2.307 2.316 2.442 2.449 2.476 2.542 + 2.577 2.631 2.662 2.776 2.803 2.822 2.836 2.852 + 2.893 2.925 2.958 2.976 3.014 3.026 3.057 3.083 + 3.097 3.119 3.153 3.163 3.208 3.251 3.289 3.292 + 3.307 3.326 3.410 3.418 3.428 3.438 3.479 3.497 + 3.510 3.528 3.557 3.595 3.617 3.674 3.724 3.757 + 3.771 3.787 3.813 3.828 3.861 3.880 3.900 3.961 + 3.967 3.987 3.993 4.032 4.042 4.059 4.080 4.121 + 4.146 4.196 4.221 4.233 4.274 4.300 4.324 4.359 + 4.376 4.424 4.486 4.644 4.687 4.774 4.786 4.815 + 4.830 4.873 4.902 4.959 5.007 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.482 5.537 5.668 5.718 5.800 5.820 5.866 5.901 + 5.960 6.106 6.140 6.734 11.835 13.009 13.411 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.397 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.227 + 0.246 0.296 0.310 0.351 0.371 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.573 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.868 + 0.896 0.958 0.977 1.014 1.024 1.046 1.086 1.127 + 1.132 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.465 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.869 + 2.242 2.296 2.307 2.316 2.442 2.449 2.476 2.542 + 2.577 2.631 2.662 2.776 2.803 2.822 2.836 2.852 + 2.893 2.925 2.958 2.976 3.014 3.026 3.057 3.083 + 3.097 3.119 3.153 3.163 3.208 3.251 3.289 3.292 + 3.307 3.326 3.410 3.418 3.428 3.438 3.479 3.497 + 3.510 3.528 3.557 3.595 3.617 3.674 3.724 3.757 + 3.771 3.787 3.813 3.828 3.861 3.880 3.900 3.961 + 3.967 3.987 3.993 4.032 4.042 4.059 4.080 4.121 + 4.146 4.196 4.221 4.233 4.274 4.300 4.324 4.359 + 4.376 4.424 4.486 4.644 4.687 4.774 4.786 4.815 + 4.830 4.873 4.902 4.959 5.007 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.482 5.537 5.668 5.718 5.800 5.820 5.866 5.901 + 5.960 6.106 6.140 6.734 11.835 13.009 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.297081 0.000000 + 2 C -0.125706 0.000000 + 3 N -0.426615 0.000000 + 4 H 0.092081 0.000000 + 5 H 0.112965 0.000000 + 6 H 0.098452 0.000000 + 7 H 0.104183 0.000000 + 8 H 0.091338 0.000000 + 9 H 0.174061 0.000000 + 10 H 0.176323 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5175 Y 0.7029 Z 0.9093 + Tot 1.2604 + Quadrupole Moments (Debye-Ang) + XX -19.1895 XY -0.3772 YY -21.2472 + XZ -0.7099 YZ -1.9608 ZZ -20.9825 + Octopole Moments (Debye-Ang^2) + XXX -14.4990 XXY 2.5613 XYY -2.4422 + YYY 5.6186 XXZ 1.1217 XYZ 2.2209 + YYZ 2.7288 XZZ -2.6676 YZZ 1.5799 + ZZZ 3.2600 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2607 XXXY -1.6655 XXYY -39.5526 + XYYY -3.5495 YYYY -61.7360 XXXZ 7.3901 + XXYZ -3.7703 XYYZ 0.0301 YYYZ -6.4057 + XXZZ -37.5803 XYZZ -1.6452 YYZZ -16.6236 + XZZZ 3.3307 YZZZ -3.2996 ZZZZ -41.2795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002895 0.0009934 -0.0008805 -0.0000166 -0.0000955 0.0000153 + 2 -0.0001536 -0.0008624 0.0006553 -0.0000503 -0.0000654 -0.0000625 + 3 -0.0001172 -0.0021556 0.0032847 -0.0000125 -0.0000022 -0.0000035 + 7 8 9 10 + 1 -0.0009916 0.0001135 -0.0000353 0.0006077 + 2 0.0007232 -0.0001438 -0.0000109 -0.0000295 + 3 0.0013689 -0.0000671 -0.0000240 -0.0022715 + Max gradient component = 3.285E-03 + RMS gradient = 9.568E-04 + Gradient time: CPU 6.03 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292790885 -0.2208855519 -0.2045829469 + 2 C -0.0027403168 0.4250901242 0.1424084957 + 3 N -1.1102381389 -0.4964889739 -0.1083572360 + 4 H 2.1550555094 0.4729274282 -0.0492661567 + 5 H 1.3259665189 -0.5461912915 -1.2433697632 + 6 H 1.5025574526 -1.0981818425 0.4200393677 + 7 H -0.1576228903 1.3104069355 -0.4752243514 + 8 H 0.0241790775 0.7832242386 1.1779254127 + 9 H -1.3063137472 -1.0779209191 0.6942229400 + 10 H -1.9561257006 -0.0035826149 -0.3534380214 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151240268 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012782 0.044748 0.054618 0.075392 0.083060 0.083988 + 0.101222 0.134637 0.159308 0.159976 0.160172 0.162026 + 0.165204 0.232025 0.327454 0.341293 0.347348 0.347852 + 0.348824 0.349847 0.359551 0.458356 0.462670 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.007400 + + Maximum Tolerance Cnvgd? + Gradient 0.000286 0.000300 YES + Displacement 0.004307 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006498 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9652711318 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519942 + N ( 3) 2.456750 1.463097 + H ( 4) 1.089691 2.166699 3.406952 + H ( 5) 1.088543 2.151400 2.688591 1.775061 + H ( 6) 1.090754 2.158523 2.731273 1.764798 1.761433 + H ( 7) 2.152309 1.090609 2.076239 2.497631 2.499083 3.059444 + H ( 8) 2.150100 1.096170 2.139983 2.478873 3.053862 2.509593 + H ( 9) 2.913202 2.064198 1.010376 3.864471 3.312643 2.820850 + H ( 10) 3.295773 2.060318 1.009354 4.150108 3.444738 3.707845 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743830 + H ( 9) 2.896199 2.336380 + H ( 10) 2.230748 2.622636 1.634518 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874219354 3.49E-02 + 2 -134.9345945589 1.34E-02 + 3 -135.0982479374 4.03E-03 + 4 -135.1196395575 2.96E-03 + 5 -135.1509594569 2.73E-04 + 6 -135.1512230347 6.60E-05 + 7 -135.1512409355 1.38E-05 + 8 -135.1512417631 2.00E-06 + 9 -135.1512417802 8.11E-07 + 10 -135.1512417830 2.17E-07 + 11 -135.1512417833 3.28E-08 + 12 -135.1512417831 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.81 s wall 26.06 s + SCF energy in the final basis set = -135.1512417831 + Total energy in the final basis set = -135.1512417831 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.296950 0.000000 + 2 C -0.125965 0.000000 + 3 N -0.426324 0.000000 + 4 H 0.092108 0.000000 + 5 H 0.113009 0.000000 + 6 H 0.098466 0.000000 + 7 H 0.104214 0.000000 + 8 H 0.091372 0.000000 + 9 H 0.173917 0.000000 + 10 H 0.176154 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5151 Y 0.7076 Z 0.9133 + Tot 1.2650 + Quadrupole Moments (Debye-Ang) + XX -19.1884 XY -0.3856 YY -21.2550 + XZ -0.7188 YZ -1.9610 ZZ -20.9829 + Octopole Moments (Debye-Ang^2) + XXX -14.4891 XXY 2.5759 XYY -2.4324 + YYY 5.6542 XXZ 1.1391 XYZ 2.2226 + YYZ 2.7400 XZZ -2.6674 YZZ 1.5846 + ZZZ 3.2867 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2292 XXXY -1.6964 XXYY -39.5723 + XYYY -3.5910 YYYY -61.7782 XXXZ 7.3573 + XXYZ -3.7681 XYYZ 0.0287 YYYZ -6.4049 + XXZZ -37.5726 XYZZ -1.6528 YYZZ -16.6323 + XZZZ 3.3158 YZZZ -3.3036 ZZZZ -41.2737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000791 0.0014833 -0.0009844 0.0000067 -0.0000595 -0.0000245 + 2 -0.0001113 -0.0009803 0.0004058 -0.0000644 -0.0000538 -0.0000375 + 3 -0.0000286 -0.0023607 0.0031282 -0.0000399 -0.0000035 -0.0000017 + 7 8 9 10 + 1 -0.0010561 0.0000382 -0.0000500 0.0005670 + 2 0.0008396 -0.0000449 0.0000533 -0.0000066 + 3 0.0014953 -0.0000235 0.0000349 -0.0022004 + Max gradient component = 3.128E-03 + RMS gradient = 9.818E-04 + Gradient time: CPU 6.07 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151241783 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013411 0.040441 0.050965 0.075334 0.082977 0.083969 + 0.103648 0.134483 0.156064 0.159688 0.160014 0.161287 + 0.165216 0.230994 0.320930 0.339429 0.347192 0.347867 + 0.349006 0.350052 0.357141 0.458226 0.461262 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001878 + + Maximum Tolerance Cnvgd? + Gradient 0.000072 0.000300 YES + Displacement 0.000971 0.001200 YES + Energy change -0.000002 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519942 + N ( 3) 2.456750 1.463097 + H ( 4) 1.089691 2.166699 3.406952 + H ( 5) 1.088543 2.151400 2.688591 1.775061 + H ( 6) 1.090754 2.158523 2.731273 1.764798 1.761433 + H ( 7) 2.152309 1.090609 2.076239 2.497631 2.499083 3.059444 + H ( 8) 2.150100 1.096170 2.139983 2.478873 3.053862 2.509593 + H ( 9) 2.913202 2.064198 1.010376 3.864471 3.312643 2.820850 + H ( 10) 3.295773 2.060318 1.009354 4.150108 3.444738 3.707845 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743830 + H ( 9) 2.896199 2.336380 + H ( 10) 2.230748 2.622636 1.634518 + + Final energy is -135.151241783113 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090609 +H 1 1.096170 2 105.772817 +N 1 1.463097 2 107.896435 3 -120.825166 0 +H 4 1.009354 1 111.562095 2 30.000004 0 +H 4 1.010376 1 111.829833 2 151.144518 0 +C 1 1.519942 2 109.979333 3 118.123346 0 +H 7 1.088543 1 110.029641 2 62.032785 0 +H 7 1.089691 1 111.182154 2 -59.021795 0 +H 7 1.090754 1 110.463957 2 -178.999725 0 +$end + +PES scan, value: -30.0000 energy: -135.1512417831 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519942 + N ( 3) 2.456750 1.463097 + H ( 4) 1.089691 2.166699 3.406952 + H ( 5) 1.088543 2.151400 2.688591 1.775061 + H ( 6) 1.090754 2.158523 2.731273 1.764798 1.761433 + H ( 7) 2.152309 1.090609 2.076239 2.497631 2.499083 3.059444 + H ( 8) 2.150100 1.096170 2.139983 2.478873 3.053862 2.509593 + H ( 9) 2.913202 2.064198 1.010376 3.864471 3.312643 2.820850 + H ( 10) 3.295773 2.060318 1.009354 4.150108 3.444738 3.707845 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743830 + H ( 9) 2.896199 2.336380 + H ( 10) 2.230748 2.622636 1.634518 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874219330 3.49E-02 + 2 -134.9345945564 1.34E-02 + 3 -135.0982479349 4.03E-03 + 4 -135.1196395551 2.96E-03 + 5 -135.1509594544 2.73E-04 + 6 -135.1512230323 6.60E-05 + 7 -135.1512409331 1.38E-05 + 8 -135.1512417606 2.00E-06 + 9 -135.1512417777 8.11E-07 + 10 -135.1512417806 2.17E-07 + 11 -135.1512417809 3.28E-08 + 12 -135.1512417807 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.67 s wall 24.16 s + SCF energy in the final basis set = -135.1512417807 + Total energy in the final basis set = -135.1512417807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.516 -0.982 -0.822 -0.684 -0.566 -0.530 + -0.482 -0.434 -0.426 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.153 0.168 0.174 0.228 + 0.246 0.295 0.310 0.351 0.370 0.374 0.448 0.459 + 0.483 0.500 0.507 0.509 0.528 0.539 0.553 0.574 + 0.589 0.619 0.640 0.667 0.733 0.804 0.846 0.869 + 0.896 0.958 0.977 1.014 1.024 1.045 1.087 1.127 + 1.131 1.150 1.174 1.196 1.205 1.224 1.253 1.276 + 1.314 1.327 1.372 1.405 1.419 1.430 1.464 1.521 + 1.557 1.586 1.599 1.653 1.680 1.725 1.815 1.868 + 2.242 2.296 2.307 2.316 2.442 2.449 2.475 2.542 + 2.577 2.631 2.662 2.776 2.803 2.821 2.836 2.851 + 2.892 2.924 2.958 2.977 3.014 3.026 3.056 3.083 + 3.097 3.119 3.153 3.163 3.209 3.251 3.290 3.292 + 3.307 3.326 3.409 3.418 3.427 3.437 3.479 3.497 + 3.509 3.528 3.557 3.595 3.616 3.673 3.724 3.756 + 3.771 3.787 3.813 3.828 3.860 3.880 3.900 3.962 + 3.967 3.987 3.994 4.031 4.043 4.059 4.079 4.121 + 4.145 4.195 4.221 4.234 4.273 4.300 4.324 4.359 + 4.376 4.423 4.486 4.643 4.687 4.774 4.786 4.815 + 4.830 4.872 4.903 4.959 5.006 5.030 5.083 5.142 + 5.226 5.285 5.294 5.310 5.356 5.368 5.394 5.456 + 5.483 5.537 5.667 5.718 5.800 5.820 5.866 5.900 + 5.959 6.105 6.139 6.735 11.831 13.003 13.413 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.296950 0.000000 + 2 C -0.125965 0.000000 + 3 N -0.426324 0.000000 + 4 H 0.092108 0.000000 + 5 H 0.113009 0.000000 + 6 H 0.098466 0.000000 + 7 H 0.104214 0.000000 + 8 H 0.091372 0.000000 + 9 H 0.173917 0.000000 + 10 H 0.176154 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5151 Y 0.7076 Z 0.9133 + Tot 1.2650 + Quadrupole Moments (Debye-Ang) + XX -19.1884 XY -0.3856 YY -21.2550 + XZ -0.7188 YZ -1.9610 ZZ -20.9829 + Octopole Moments (Debye-Ang^2) + XXX -14.4891 XXY 2.5759 XYY -2.4324 + YYY 5.6542 XXZ 1.1391 XYZ 2.2226 + YYZ 2.7400 XZZ -2.6674 YZZ 1.5846 + ZZZ 3.2867 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2292 XXXY -1.6964 XXYY -39.5723 + XYYY -3.5910 YYYY -61.7782 XXXZ 7.3573 + XXYZ -3.7681 XYYZ 0.0287 YYYZ -6.4049 + XXZZ -37.5726 XYZZ -1.6528 YYZZ -16.6323 + XZZZ 3.3158 YZZZ -3.3036 ZZZZ -41.2737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000791 0.0014833 -0.0009844 0.0000067 -0.0000595 -0.0000245 + 2 -0.0001113 -0.0009803 0.0004058 -0.0000644 -0.0000538 -0.0000375 + 3 -0.0000286 -0.0023607 0.0031282 -0.0000399 -0.0000035 -0.0000017 + 7 8 9 10 + 1 -0.0010561 0.0000382 -0.0000500 0.0005670 + 2 0.0008396 -0.0000449 0.0000533 -0.0000066 + 3 0.0014953 -0.0000235 0.0000349 -0.0022004 + Max gradient component = 3.128E-03 + RMS gradient = 9.818E-04 + Gradient time: CPU 5.99 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292586226 -0.2208206664 -0.2047506870 + 2 C -0.0023715429 0.4249624035 0.1415867740 + 3 N -1.1099842289 -0.4975335822 -0.1091099358 + 4 H 2.1554365140 0.4723604307 -0.0486816040 + 5 H 1.3270216794 -0.5457769722 -1.2436565168 + 6 H 1.5013638552 -1.0984011249 0.4197304453 + 7 H -0.1582425168 1.3111375638 -0.4747125383 + 8 H 0.0234730254 0.7830900283 1.1772826367 + 9 H -1.3059160460 -1.0767556244 0.6952360437 + 10 H -1.9560425090 -0.0038649234 -0.3525668771 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151241781 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -30.000 -20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055810 0.072186 0.079080 0.082997 + 0.084049 0.100610 0.134247 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218569 0.303721 0.341092 0.347256 + 0.347424 0.348483 0.349815 0.365793 0.459096 0.460809 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01638691 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01368870 + Step Taken. Stepsize is 0.171932 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171929 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186800 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3421493240 -0.2265931297 -0.2098988891 + 2 C 0.0105142958 0.4193162896 0.1356447144 + 3 N -1.1179440521 -0.4855312711 -0.0845546242 + 4 H 2.1681736280 0.4672602037 -0.0559971519 + 5 H 1.3396206321 -0.5542015284 -1.2479811660 + 6 H 1.5149371010 -1.1025506234 0.4166801570 + 7 H -0.2092169922 1.3225768891 -0.4347226359 + 8 H 0.0291060352 0.7853889220 1.1687748627 + 9 H -1.3241821787 -1.0679461578 0.7148705294 + 10 H -1.9491609399 -0.0093220611 -0.4024580559 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8053187878 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519819 + N ( 3) 2.476857 1.463098 + H ( 4) 1.089695 2.166684 3.421578 + H ( 5) 1.088553 2.151437 2.719908 1.775024 + H ( 6) 1.090760 2.158321 2.750275 1.764780 1.761397 + H ( 7) 2.203908 1.090633 2.053694 2.554797 2.565655 3.094970 + H ( 8) 2.156138 1.096227 2.121744 2.485333 3.058212 2.517470 + H ( 9) 2.944893 2.080593 1.010357 3.891998 3.348517 2.854945 + H ( 10) 3.304090 2.076924 1.009336 4.159280 3.439170 3.723723 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.707798 + H ( 9) 2.877379 2.339288 + H ( 10) 2.191438 2.648373 1.661236 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0824079751 3.48E-02 + 2 -134.9335594723 1.34E-02 + 3 -135.0967360842 4.03E-03 + 4 -135.1180025263 2.95E-03 + 5 -135.1492512211 2.70E-04 + 6 -135.1495100916 6.54E-05 + 7 -135.1495277524 1.37E-05 + 8 -135.1495285638 2.12E-06 + 9 -135.1495285824 8.77E-07 + 10 -135.1495285857 2.10E-07 + 11 -135.1495285859 3.26E-08 + 12 -135.1495285857 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.19 s + SCF energy in the final basis set = -135.1495285857 + Total energy in the final basis set = -135.1495285857 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.517 -0.978 -0.821 -0.686 -0.567 -0.527 + -0.480 -0.439 -0.427 -0.395 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.307 0.354 0.369 0.374 0.451 0.458 + 0.480 0.500 0.507 0.510 0.530 0.541 0.557 0.573 + 0.588 0.617 0.637 0.666 0.730 0.806 0.839 0.869 + 0.898 0.960 0.981 1.021 1.026 1.050 1.085 1.119 + 1.128 1.144 1.169 1.192 1.207 1.227 1.254 1.274 + 1.320 1.331 1.370 1.408 1.420 1.431 1.458 1.519 + 1.555 1.589 1.595 1.651 1.695 1.728 1.814 1.862 + 2.248 2.294 2.301 2.310 2.426 2.443 2.490 2.540 + 2.575 2.638 2.662 2.767 2.804 2.816 2.828 2.849 + 2.888 2.931 2.958 2.965 3.012 3.029 3.066 3.082 + 3.098 3.124 3.149 3.173 3.213 3.250 3.275 3.291 + 3.300 3.327 3.408 3.420 3.427 3.446 3.485 3.501 + 3.524 3.531 3.574 3.590 3.595 3.659 3.728 3.752 + 3.770 3.782 3.806 3.828 3.856 3.870 3.901 3.964 + 3.970 3.991 4.006 4.041 4.053 4.060 4.078 4.118 + 4.141 4.207 4.213 4.234 4.273 4.303 4.310 4.341 + 4.361 4.441 4.471 4.660 4.675 4.754 4.796 4.804 + 4.830 4.881 4.889 4.981 5.003 5.030 5.082 5.141 + 5.232 5.269 5.290 5.317 5.338 5.352 5.402 5.445 + 5.467 5.526 5.676 5.725 5.800 5.811 5.860 5.907 + 5.988 6.117 6.158 6.713 11.758 13.008 13.396 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.517 -0.978 -0.821 -0.686 -0.567 -0.527 + -0.480 -0.439 -0.427 -0.395 -0.295 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.307 0.354 0.369 0.374 0.451 0.458 + 0.480 0.500 0.507 0.510 0.530 0.541 0.557 0.573 + 0.588 0.617 0.637 0.666 0.730 0.806 0.839 0.869 + 0.898 0.960 0.981 1.021 1.026 1.050 1.085 1.119 + 1.128 1.144 1.169 1.192 1.207 1.227 1.254 1.274 + 1.320 1.331 1.370 1.408 1.420 1.431 1.458 1.519 + 1.555 1.589 1.595 1.651 1.695 1.728 1.814 1.862 + 2.248 2.294 2.301 2.310 2.426 2.443 2.490 2.540 + 2.575 2.638 2.662 2.767 2.804 2.816 2.828 2.849 + 2.888 2.931 2.958 2.965 3.012 3.029 3.066 3.082 + 3.098 3.124 3.149 3.173 3.213 3.250 3.275 3.291 + 3.300 3.327 3.408 3.420 3.427 3.446 3.485 3.501 + 3.524 3.531 3.574 3.590 3.595 3.659 3.728 3.752 + 3.770 3.782 3.806 3.828 3.856 3.870 3.901 3.964 + 3.970 3.991 4.006 4.041 4.053 4.060 4.078 4.118 + 4.141 4.207 4.213 4.234 4.273 4.303 4.310 4.341 + 4.361 4.441 4.471 4.660 4.675 4.754 4.796 4.804 + 4.830 4.881 4.889 4.981 5.003 5.030 5.082 5.141 + 5.232 5.269 5.290 5.317 5.338 5.352 5.402 5.445 + 5.467 5.526 5.676 5.725 5.800 5.811 5.860 5.907 + 5.988 6.117 6.158 6.713 11.758 13.008 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.291399 0.000000 + 2 C -0.126287 0.000000 + 3 N -0.439428 0.000000 + 4 H 0.092247 0.000000 + 5 H 0.111132 0.000000 + 6 H 0.099525 0.000000 + 7 H 0.103602 0.000000 + 8 H 0.091672 0.000000 + 9 H 0.178615 0.000000 + 10 H 0.180320 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5087 Y 0.6767 Z 0.8144 + Tot 1.1747 + Quadrupole Moments (Debye-Ang) + XX -19.1144 XY -0.4183 YY -21.2123 + XZ -0.5018 YZ -1.9203 ZZ -20.9183 + Octopole Moments (Debye-Ang^2) + XXX -14.5134 XXY 2.4248 XYY -2.6006 + YYY 5.7184 XXZ 0.7182 XYZ 2.2337 + YYZ 2.7410 XZZ -3.0033 YZZ 1.3906 + ZZZ 2.9613 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4180 XXXY -0.9986 XXYY -39.7366 + XYYY -3.3962 YYYY -61.2841 XXXZ 8.6448 + XXYZ -3.8349 XYYZ 0.2322 YYYZ -6.1830 + XXZZ -37.5556 XYZZ -1.4295 YYZZ -16.5383 + XZZZ 3.9539 YZZZ -3.1572 ZZZZ -41.1749 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023005 0.0118916 -0.0045721 0.0001724 -0.0003894 0.0007366 + 2 -0.0025520 -0.0043578 0.0052227 -0.0001093 0.0001221 -0.0004543 + 3 0.0028644 -0.0099489 0.0064055 0.0000039 0.0001232 -0.0001595 + 7 8 9 10 + 1 -0.0078079 -0.0029798 0.0013858 -0.0007377 + 2 0.0016806 0.0020314 -0.0024551 0.0008716 + 3 0.0065879 -0.0018258 0.0011315 -0.0051821 + Max gradient component = 1.189E-02 + RMS gradient = 4.205E-03 + Gradient time: CPU 5.98 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3421493240 -0.2265931297 -0.2098988891 + 2 C 0.0105142958 0.4193162896 0.1356447144 + 3 N -1.1179440521 -0.4855312711 -0.0845546242 + 4 H 2.1681736280 0.4672602037 -0.0559971519 + 5 H 1.3396206321 -0.5542015284 -1.2479811660 + 6 H 1.5149371010 -1.1025506234 0.4166801570 + 7 H -0.2092169922 1.3225768891 -0.4347226359 + 8 H 0.0291060352 0.7853889220 1.1687748627 + 9 H -1.3241821787 -1.0679461578 0.7148705294 + 10 H -1.9491609399 -0.0093220611 -0.4024580559 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149528586 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.149 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.968067 0.045001 0.059100 0.072435 0.081194 0.083096 + 0.084049 0.121149 0.142936 0.159998 0.163848 0.223303 + 0.308953 0.341772 0.347294 0.347631 0.348491 0.349831 + 0.365945 0.459640 0.466440 1.037264 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002075 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00070832 + Step Taken. Stepsize is 0.072293 + + Maximum Tolerance Cnvgd? + Gradient 0.004599 0.000300 NO + Displacement 0.033999 0.001200 NO + Energy change 0.001713 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082588 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3338554551 -0.2227852638 -0.2118063218 + 2 C 0.0077415433 0.4216258837 0.1419117420 + 3 N -1.1129797181 -0.4915909265 -0.0800789173 + 4 H 2.1612184005 0.4693361833 -0.0579569992 + 5 H 1.3296093591 -0.5489331578 -1.2505069124 + 6 H 1.5034345797 -1.0995024229 0.4139846956 + 7 H -0.1867104809 1.3262321108 -0.4364266524 + 8 H 0.0376419474 0.7845405328 1.1770955779 + 9 H -1.3295949647 -1.0642342920 0.7216630571 + 10 H -1.9402192681 -0.0262911149 -0.4175215291 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9232275490 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516232 + N ( 3) 2.465078 1.462621 + H ( 4) 1.089601 2.163258 3.412366 + H ( 5) 1.088710 2.151313 2.709138 1.774999 + H ( 6) 1.090415 2.150570 2.731168 1.765407 1.761781 + H ( 7) 2.182208 1.091146 2.071096 2.527900 2.545230 3.076358 + H ( 8) 2.150331 1.097363 2.129068 2.476749 3.056237 2.506093 + H ( 9) 2.945059 2.081432 1.008778 3.891712 3.350576 2.849906 + H ( 10) 3.286411 2.075608 1.007322 4.146893 3.414498 3.701613 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716746 + H ( 9) 2.891658 2.344083 + H ( 10) 2.214604 2.666868 1.657688 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17706 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0888682640 3.49E-02 + 2 -134.9344725796 1.34E-02 + 3 -135.0972220510 4.03E-03 + 4 -135.1184858539 2.95E-03 + 5 -135.1497355531 2.68E-04 + 6 -135.1499884913 6.53E-05 + 7 -135.1500061179 1.37E-05 + 8 -135.1500069325 2.05E-06 + 9 -135.1500069505 8.44E-07 + 10 -135.1500069536 2.14E-07 + 11 -135.1500069538 3.30E-08 + 12 -135.1500069536 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.09 s + SCF energy in the final basis set = -135.1500069536 + Total energy in the final basis set = -135.1500069536 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.979 -0.822 -0.685 -0.568 -0.528 + -0.480 -0.439 -0.426 -0.395 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.308 0.354 0.369 0.374 0.453 0.459 + 0.480 0.500 0.507 0.510 0.531 0.541 0.558 0.572 + 0.588 0.619 0.639 0.665 0.728 0.811 0.839 0.869 + 0.898 0.960 0.986 1.019 1.028 1.052 1.084 1.125 + 1.129 1.146 1.167 1.194 1.207 1.228 1.252 1.274 + 1.317 1.330 1.371 1.409 1.420 1.433 1.459 1.518 + 1.554 1.588 1.594 1.651 1.694 1.729 1.815 1.869 + 2.249 2.297 2.301 2.314 2.432 2.447 2.489 2.541 + 2.577 2.636 2.662 2.770 2.804 2.818 2.830 2.849 + 2.889 2.931 2.957 2.969 3.014 3.027 3.069 3.081 + 3.099 3.121 3.149 3.172 3.215 3.251 3.276 3.291 + 3.300 3.328 3.409 3.422 3.426 3.449 3.483 3.501 + 3.524 3.534 3.575 3.594 3.602 3.660 3.732 3.756 + 3.777 3.783 3.811 3.829 3.855 3.871 3.902 3.963 + 3.970 3.992 4.004 4.042 4.050 4.060 4.083 4.122 + 4.139 4.210 4.216 4.236 4.275 4.303 4.316 4.345 + 4.364 4.444 4.473 4.657 4.678 4.757 4.796 4.805 + 4.831 4.868 4.889 4.978 5.007 5.030 5.082 5.141 + 5.232 5.275 5.296 5.314 5.344 5.360 5.404 5.453 + 5.468 5.532 5.681 5.723 5.800 5.817 5.866 5.911 + 5.989 6.123 6.153 6.719 11.773 13.035 13.426 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.979 -0.822 -0.685 -0.568 -0.528 + -0.480 -0.439 -0.426 -0.395 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.154 0.167 0.176 0.230 + 0.247 0.295 0.308 0.354 0.369 0.374 0.453 0.459 + 0.480 0.500 0.507 0.510 0.531 0.541 0.558 0.572 + 0.588 0.619 0.639 0.665 0.728 0.811 0.839 0.869 + 0.898 0.960 0.986 1.019 1.028 1.052 1.084 1.125 + 1.129 1.146 1.167 1.194 1.207 1.228 1.252 1.274 + 1.317 1.330 1.371 1.409 1.420 1.433 1.459 1.518 + 1.554 1.588 1.594 1.651 1.694 1.729 1.815 1.869 + 2.249 2.297 2.301 2.314 2.432 2.447 2.489 2.541 + 2.577 2.636 2.662 2.770 2.804 2.818 2.830 2.849 + 2.889 2.931 2.957 2.969 3.014 3.027 3.069 3.081 + 3.099 3.121 3.149 3.172 3.215 3.251 3.276 3.291 + 3.300 3.328 3.409 3.422 3.426 3.449 3.483 3.501 + 3.524 3.534 3.575 3.594 3.602 3.660 3.732 3.756 + 3.777 3.783 3.811 3.829 3.855 3.871 3.902 3.963 + 3.970 3.992 4.004 4.042 4.050 4.060 4.083 4.122 + 4.139 4.210 4.216 4.236 4.275 4.303 4.316 4.345 + 4.364 4.444 4.473 4.657 4.678 4.757 4.796 4.805 + 4.831 4.868 4.889 4.978 5.007 5.030 5.082 5.141 + 5.232 5.275 5.296 5.314 5.344 5.360 5.404 5.453 + 5.468 5.532 5.681 5.723 5.800 5.817 5.866 5.911 + 5.989 6.123 6.153 6.719 11.773 13.035 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.289926 0.000000 + 2 C -0.126974 0.000000 + 3 N -0.439010 0.000000 + 4 H 0.091048 0.000000 + 5 H 0.110684 0.000000 + 6 H 0.098566 0.000000 + 7 H 0.103980 0.000000 + 8 H 0.091796 0.000000 + 9 H 0.179153 0.000000 + 10 H 0.180684 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5375 Y 0.6813 Z 0.7922 + Tot 1.1750 + Quadrupole Moments (Debye-Ang) + XX -19.1554 XY -0.3156 YY -21.2564 + XZ -0.4608 YZ -1.9186 ZZ -20.8325 + Octopole Moments (Debye-Ang^2) + XXX -14.5798 XXY 2.2904 XYY -2.5544 + YYY 5.7891 XXZ 0.5973 XYZ 2.2152 + YYZ 2.6823 XZZ -3.0719 YZZ 1.3798 + ZZZ 2.8396 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.2651 XXXY -1.0383 XXYY -39.5572 + XYYY -3.6588 YYYY -61.5763 XXXZ 8.8219 + XXYZ -3.7840 XYYZ 0.2318 YYYZ -6.2355 + XXZZ -37.1731 XYZZ -1.4624 YYZZ -16.5713 + XZZZ 4.1042 YZZZ -3.1809 ZZZZ -41.2772 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001463 0.0092925 -0.0052331 -0.0001589 -0.0000940 -0.0000478 + 2 -0.0010437 -0.0041873 0.0031751 -0.0000572 0.0000149 -0.0000095 + 3 0.0018911 -0.0086733 0.0071046 -0.0000316 -0.0000345 0.0000431 + 7 8 9 10 + 1 -0.0043412 -0.0015727 0.0012769 0.0010245 + 2 0.0022416 0.0019622 -0.0019553 -0.0001407 + 3 0.0051781 -0.0007284 -0.0000900 -0.0046591 + Max gradient component = 9.293E-03 + RMS gradient = 3.452E-03 + Gradient time: CPU 5.99 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3338554551 -0.2227852638 -0.2118063218 + 2 C 0.0077415433 0.4216258837 0.1419117420 + 3 N -1.1129797181 -0.4915909265 -0.0800789173 + 4 H 2.1612184005 0.4693361833 -0.0579569992 + 5 H 1.3296093591 -0.5489331578 -1.2505069124 + 6 H 1.5034345797 -1.0995024229 0.4139846956 + 7 H -0.1867104809 1.3262321108 -0.4364266524 + 8 H 0.0376419474 0.7845405328 1.1770955779 + 9 H -1.3295949647 -1.0642342920 0.7216630571 + 10 H -1.9402192681 -0.0262911149 -0.4175215291 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150006954 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.959456 0.037101 0.045001 0.071959 0.077130 0.083081 + 0.084047 0.103476 0.133728 0.159785 0.160000 0.164890 + 0.231487 0.326682 0.343875 0.347340 0.347880 0.349149 + 0.350232 0.371937 0.459071 0.468374 1.049804 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00050664 + Step Taken. Stepsize is 0.111457 + + Maximum Tolerance Cnvgd? + Gradient 0.002280 0.000300 NO + Displacement 0.054005 0.001200 NO + Energy change -0.000478 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.106525 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3299525185 -0.2181204569 -0.2141142491 + 2 C 0.0013125854 0.4188498195 0.1511288036 + 3 N -1.1103903907 -0.4987640322 -0.0756635438 + 4 H 2.1566477453 0.4754057355 -0.0601545960 + 5 H 1.3229999321 -0.5391849572 -1.2542550695 + 6 H 1.5065693380 -1.0979982934 0.4054638073 + 7 H -0.1665742657 1.3199433016 -0.4414223199 + 8 H 0.0421772854 0.7727257597 1.1891131377 + 9 H -1.3482017010 -1.0425375413 0.7382406803 + 10 H -1.9304961943 -0.0419218024 -0.4379789101 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9858549574 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518031 + N ( 3) 2.460326 1.459224 + H ( 4) 1.090003 2.166405 3.409221 + H ( 5) 1.088588 2.154018 2.704090 1.774891 + H ( 6) 1.090530 2.152048 2.727461 1.764937 1.760863 + H ( 7) 2.157986 1.091454 2.081409 2.501194 2.517119 3.059913 + H ( 8) 2.146902 1.097410 2.131844 2.473874 3.054777 2.501631 + H ( 9) 2.959587 2.074016 1.007315 3.901994 3.370270 2.874636 + H ( 10) 3.272871 2.071532 1.006256 4.137043 3.390990 3.693252 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.732533 + H ( 9) 2.892951 2.330584 + H ( 10) 2.228477 2.683751 1.650391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0931803964 3.49E-02 + 2 -134.9349230136 1.34E-02 + 3 -135.0975767638 4.02E-03 + 4 -135.1188567466 2.95E-03 + 5 -135.1500516446 2.65E-04 + 6 -135.1502999052 6.51E-05 + 7 -135.1503173954 1.38E-05 + 8 -135.1503182181 1.99E-06 + 9 -135.1503182354 8.14E-07 + 10 -135.1503182383 2.17E-07 + 11 -135.1503182385 3.32E-08 + 12 -135.1503182383 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.75 s + SCF energy in the final basis set = -135.1503182383 + Total energy in the final basis set = -135.1503182383 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.980 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.438 -0.426 -0.394 -0.297 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.176 0.230 + 0.247 0.295 0.311 0.353 0.369 0.373 0.454 0.459 + 0.480 0.501 0.506 0.509 0.530 0.539 0.557 0.571 + 0.589 0.621 0.640 0.662 0.725 0.814 0.840 0.870 + 0.898 0.961 0.990 1.016 1.033 1.053 1.083 1.128 + 1.130 1.146 1.165 1.197 1.206 1.227 1.251 1.273 + 1.312 1.329 1.372 1.405 1.420 1.435 1.463 1.517 + 1.555 1.588 1.595 1.649 1.691 1.731 1.815 1.872 + 2.249 2.299 2.301 2.316 2.437 2.448 2.484 2.538 + 2.579 2.633 2.660 2.773 2.803 2.820 2.834 2.850 + 2.892 2.929 2.955 2.972 3.018 3.023 3.073 3.080 + 3.101 3.120 3.149 3.169 3.217 3.247 3.274 3.290 + 3.304 3.330 3.411 3.424 3.426 3.449 3.481 3.501 + 3.521 3.535 3.573 3.595 3.611 3.664 3.730 3.756 + 3.779 3.785 3.815 3.835 3.851 3.873 3.904 3.962 + 3.970 3.992 3.997 4.041 4.047 4.059 4.082 4.126 + 4.137 4.208 4.222 4.236 4.278 4.299 4.324 4.346 + 4.371 4.444 4.477 4.654 4.686 4.761 4.793 4.810 + 4.830 4.855 4.885 4.975 5.009 5.030 5.087 5.143 + 5.231 5.280 5.296 5.312 5.347 5.369 5.402 5.460 + 5.472 5.538 5.683 5.721 5.799 5.823 5.868 5.914 + 5.988 6.126 6.153 6.725 11.783 13.078 13.421 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.980 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.438 -0.426 -0.394 -0.297 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.176 0.230 + 0.247 0.295 0.311 0.353 0.369 0.373 0.454 0.459 + 0.480 0.501 0.506 0.509 0.530 0.539 0.557 0.571 + 0.589 0.621 0.640 0.662 0.725 0.814 0.840 0.870 + 0.898 0.961 0.990 1.016 1.033 1.053 1.083 1.128 + 1.130 1.146 1.165 1.197 1.206 1.227 1.251 1.273 + 1.312 1.329 1.372 1.405 1.420 1.435 1.463 1.517 + 1.555 1.588 1.595 1.649 1.691 1.731 1.815 1.872 + 2.249 2.299 2.301 2.316 2.437 2.448 2.484 2.538 + 2.579 2.633 2.660 2.773 2.803 2.820 2.834 2.850 + 2.892 2.929 2.955 2.972 3.018 3.023 3.073 3.080 + 3.101 3.120 3.149 3.169 3.217 3.247 3.274 3.290 + 3.304 3.330 3.411 3.424 3.426 3.449 3.481 3.501 + 3.521 3.535 3.573 3.595 3.611 3.664 3.730 3.756 + 3.779 3.785 3.815 3.835 3.851 3.873 3.904 3.962 + 3.970 3.992 3.997 4.041 4.047 4.059 4.082 4.126 + 4.137 4.208 4.222 4.236 4.278 4.299 4.324 4.346 + 4.371 4.444 4.477 4.654 4.686 4.761 4.793 4.810 + 4.830 4.855 4.885 4.975 5.009 5.030 5.087 5.143 + 5.231 5.280 5.296 5.312 5.347 5.369 5.402 5.460 + 5.472 5.538 5.683 5.721 5.799 5.823 5.868 5.914 + 5.988 6.126 6.153 6.725 11.783 13.078 13.421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.289177 0.000000 + 2 C -0.128750 0.000000 + 3 N -0.434802 0.000000 + 4 H 0.090074 0.000000 + 5 H 0.110164 0.000000 + 6 H 0.097696 0.000000 + 7 H 0.103808 0.000000 + 8 H 0.092268 0.000000 + 9 H 0.178272 0.000000 + 10 H 0.180447 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5793 Y 0.7076 Z 0.7749 + Tot 1.1986 + Quadrupole Moments (Debye-Ang) + XX -19.1648 XY -0.2491 YY -21.4089 + XZ -0.4356 YZ -1.9100 ZZ -20.6895 + Octopole Moments (Debye-Ang^2) + XXX -14.6592 XXY 2.1927 XYY -2.4089 + YYY 6.0151 XXZ 0.5313 XYZ 2.2025 + YYZ 2.5755 XZZ -3.2227 YZZ 1.3957 + ZZZ 2.7306 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.0180 XXXY -1.0908 XXYY -39.5428 + XYYY -4.0564 YYYY -61.7776 XXXZ 9.0210 + XXYZ -3.7687 XYYZ 0.2961 YYYZ -6.2134 + XXZZ -36.8793 XYZZ -1.4505 YYZZ -16.5791 + XZZZ 4.3084 YZZZ -3.2011 ZZZZ -41.4081 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009012 0.0028454 -0.0041495 0.0001147 0.0001773 -0.0002630 + 2 0.0004849 -0.0042566 0.0030318 -0.0001290 -0.0001273 0.0001567 + 3 0.0002086 -0.0054292 0.0068911 0.0000035 0.0000586 0.0001495 + 7 8 9 10 + 1 -0.0011232 -0.0001488 0.0014130 0.0020353 + 2 0.0017996 0.0009732 -0.0009305 -0.0010028 + 3 0.0026809 0.0003145 -0.0010198 -0.0038577 + Max gradient component = 6.891E-03 + RMS gradient = 2.363E-03 + Gradient time: CPU 5.98 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3299525185 -0.2181204569 -0.2141142491 + 2 C 0.0013125854 0.4188498195 0.1511288036 + 3 N -1.1103903907 -0.4987640322 -0.0756635438 + 4 H 2.1566477453 0.4754057355 -0.0601545960 + 5 H 1.3229999321 -0.5391849572 -1.2542550695 + 6 H 1.5065693380 -1.0979982934 0.4054638073 + 7 H -0.1665742657 1.3199433016 -0.4414223199 + 8 H 0.0421772854 0.7727257597 1.1891131377 + 9 H -1.3482017010 -1.0425375413 0.7382406803 + 10 H -1.9304961943 -0.0419218024 -0.4379789101 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318238 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.947032 0.022552 0.045003 0.072689 0.079463 0.083221 + 0.084069 0.115686 0.136535 0.159853 0.160000 0.161374 + 0.166682 0.232108 0.328005 0.345462 0.347350 0.348472 + 0.349678 0.352430 0.373278 0.459848 0.476934 1.071089 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000047 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00012261 + Step Taken. Stepsize is 0.068076 + + Maximum Tolerance Cnvgd? + Gradient 0.001124 0.000300 NO + Displacement 0.034078 0.001200 NO + Energy change -0.000311 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062329 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3310781681 -0.2169179380 -0.2148894988 + 2 C -0.0004615947 0.4162238543 0.1549896467 + 3 N -1.1087347311 -0.5047735159 -0.0753339752 + 4 H 2.1550454834 0.4798424586 -0.0608429165 + 5 H 1.3214321552 -0.5338289574 -1.2563116170 + 6 H 1.5141909797 -1.0989644042 0.4000478237 + 7 H -0.1630951342 1.3144932505 -0.4428839313 + 8 H 0.0424667038 0.7646648086 1.1936460455 + 9 H -1.3633726268 -1.0259808757 0.7486676299 + 10 H -1.9245525503 -0.0463611478 -0.4467314665 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9657730564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520091 + N ( 3) 2.460696 1.459299 + H ( 4) 1.090013 2.167220 3.409097 + H ( 5) 1.088616 2.154478 2.702085 1.775271 + H ( 6) 1.090726 2.156391 2.731079 1.765148 1.760699 + H ( 7) 2.151687 1.091233 2.083041 2.493266 2.506348 3.057548 + H ( 8) 2.146624 1.096385 2.132381 2.473430 3.053544 2.503774 + H ( 9) 2.973733 2.071216 1.007708 3.911787 3.386788 2.899523 + H ( 10) 3.268329 2.068376 1.006795 4.131455 3.380749 3.694586 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738619 + H ( 9) 2.887608 2.319656 + H ( 10) 2.225909 2.686590 1.644250 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0915598557 3.49E-02 + 2 -134.9347592585 1.34E-02 + 3 -135.0976459397 4.03E-03 + 4 -135.1189261841 2.95E-03 + 5 -135.1501416057 2.67E-04 + 6 -135.1503929364 6.52E-05 + 7 -135.1504105015 1.38E-05 + 8 -135.1504113328 1.98E-06 + 9 -135.1504113499 8.10E-07 + 10 -135.1504113528 2.18E-07 + 11 -135.1504113531 3.33E-08 + 12 -135.1504113529 4.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.83 s wall 25.24 s + SCF energy in the final basis set = -135.1504113529 + Total energy in the final basis set = -135.1504113529 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.981 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.437 -0.426 -0.394 -0.298 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.177 0.229 + 0.247 0.295 0.311 0.352 0.369 0.373 0.453 0.459 + 0.480 0.501 0.505 0.509 0.529 0.537 0.556 0.571 + 0.589 0.621 0.641 0.660 0.724 0.814 0.840 0.871 + 0.898 0.961 0.991 1.016 1.035 1.053 1.083 1.128 + 1.130 1.146 1.164 1.197 1.206 1.225 1.252 1.271 + 1.310 1.329 1.372 1.401 1.420 1.435 1.464 1.518 + 1.556 1.589 1.595 1.647 1.689 1.731 1.814 1.872 + 2.248 2.297 2.302 2.315 2.439 2.446 2.479 2.535 + 2.579 2.632 2.659 2.775 2.802 2.821 2.835 2.849 + 2.893 2.928 2.955 2.974 3.018 3.021 3.073 3.080 + 3.100 3.120 3.149 3.167 3.218 3.244 3.273 3.290 + 3.306 3.330 3.410 3.424 3.426 3.447 3.480 3.501 + 3.517 3.533 3.572 3.592 3.615 3.667 3.727 3.754 + 3.778 3.788 3.815 3.839 3.847 3.873 3.903 3.962 + 3.970 3.993 3.995 4.039 4.044 4.057 4.079 4.127 + 4.135 4.204 4.225 4.235 4.276 4.293 4.325 4.348 + 4.377 4.441 4.479 4.652 4.691 4.764 4.794 4.811 + 4.829 4.854 4.881 4.975 5.008 5.029 5.093 5.145 + 5.231 5.282 5.294 5.311 5.349 5.372 5.400 5.461 + 5.474 5.539 5.679 5.718 5.799 5.824 5.866 5.911 + 5.980 6.122 6.152 6.728 11.777 13.078 13.409 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.981 -0.822 -0.684 -0.569 -0.529 + -0.480 -0.437 -0.426 -0.394 -0.298 + -- Virtual -- + 0.067 0.105 0.108 0.127 0.155 0.167 0.177 0.229 + 0.247 0.295 0.311 0.352 0.369 0.373 0.453 0.459 + 0.480 0.501 0.505 0.509 0.529 0.537 0.556 0.571 + 0.589 0.621 0.641 0.660 0.724 0.814 0.840 0.871 + 0.898 0.961 0.991 1.016 1.035 1.053 1.083 1.128 + 1.130 1.146 1.164 1.197 1.206 1.225 1.252 1.271 + 1.310 1.329 1.372 1.401 1.420 1.435 1.464 1.518 + 1.556 1.589 1.595 1.647 1.689 1.731 1.814 1.872 + 2.248 2.297 2.302 2.315 2.439 2.446 2.479 2.535 + 2.579 2.632 2.659 2.775 2.802 2.821 2.835 2.849 + 2.893 2.928 2.955 2.974 3.018 3.021 3.073 3.080 + 3.100 3.120 3.149 3.167 3.218 3.244 3.273 3.290 + 3.306 3.330 3.410 3.424 3.426 3.447 3.480 3.501 + 3.517 3.533 3.572 3.592 3.615 3.667 3.727 3.754 + 3.778 3.788 3.815 3.839 3.847 3.873 3.903 3.962 + 3.970 3.993 3.995 4.039 4.044 4.057 4.079 4.127 + 4.135 4.204 4.225 4.235 4.276 4.293 4.325 4.348 + 4.377 4.441 4.479 4.652 4.691 4.764 4.794 4.811 + 4.829 4.854 4.881 4.975 5.008 5.029 5.093 5.145 + 5.231 5.282 5.294 5.311 5.349 5.372 5.400 5.461 + 5.474 5.539 5.679 5.718 5.799 5.824 5.866 5.911 + 5.980 6.122 6.152 6.728 11.777 13.078 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288801 0.000000 + 2 C -0.130570 0.000000 + 3 N -0.431363 0.000000 + 4 H 0.089725 0.000000 + 5 H 0.109969 0.000000 + 6 H 0.097786 0.000000 + 7 H 0.103731 0.000000 + 8 H 0.093046 0.000000 + 9 H 0.177046 0.000000 + 10 H 0.179430 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5960 Y 0.7404 Z 0.7785 + Tot 1.2286 + Quadrupole Moments (Debye-Ang) + XX -19.1581 XY -0.2592 YY -21.5140 + XZ -0.4455 YZ -1.9006 ZZ -20.6184 + Octopole Moments (Debye-Ang^2) + XXX -14.7365 XXY 2.1965 XYY -2.3098 + YYY 6.2509 XXZ 0.5824 XYZ 2.2021 + YYZ 2.5342 XZZ -3.3222 YZZ 1.4356 + ZZZ 2.7266 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.3530 XXXY -1.1669 XXYY -39.6095 + XYYY -4.3396 YYYY -61.9503 XXXZ 9.0103 + XXYZ -3.7966 XYYZ 0.3438 YYYZ -6.1816 + XXZZ -36.7972 XYZZ -1.4455 YYZZ -16.6010 + XZZZ 4.3691 YZZZ -3.2153 ZZZZ -41.4406 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004178 0.0004827 -0.0027540 0.0000597 0.0000998 -0.0000560 + 2 0.0005228 -0.0031149 0.0029792 -0.0001036 -0.0001624 0.0000051 + 3 -0.0002318 -0.0037342 0.0059109 0.0000776 0.0000409 0.0001318 + 7 8 9 10 + 1 -0.0004920 0.0002903 0.0009497 0.0018375 + 2 0.0012792 0.0003529 -0.0007375 -0.0010207 + 3 0.0017790 0.0002568 -0.0008797 -0.0033512 + Max gradient component = 5.911E-03 + RMS gradient = 1.817E-03 + Gradient time: CPU 6.05 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3310781681 -0.2169179380 -0.2148894988 + 2 C -0.0004615947 0.4162238543 0.1549896467 + 3 N -1.1087347311 -0.5047735159 -0.0753339752 + 4 H 2.1550454834 0.4798424586 -0.0608429165 + 5 H 1.3214321552 -0.5338289574 -1.2563116170 + 6 H 1.5141909797 -1.0989644042 0.4000478237 + 7 H -0.1630951342 1.3144932505 -0.4428839313 + 8 H 0.0424667038 0.7646648086 1.1936460455 + 9 H -1.3633726268 -1.0259808757 0.7486676299 + 10 H -1.9245525503 -0.0463611478 -0.4467314665 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150411353 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010691 0.045012 0.072985 0.081890 0.083043 0.084062 + 0.117955 0.136327 0.159944 0.160000 0.160047 0.163210 + 0.165258 0.231646 0.324757 0.342170 0.347408 0.347930 + 0.348840 0.350043 0.383517 0.459534 0.467885 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00014072 + Step Taken. Stepsize is 0.103244 + + Maximum Tolerance Cnvgd? + Gradient 0.001503 0.000300 NO + Displacement 0.051551 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089994 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3344880203 -0.2158380318 -0.2161324607 + 2 C -0.0008570274 0.4113579100 0.1580583245 + 3 N -1.1060098915 -0.5163267785 -0.0772496624 + 4 H 2.1544809905 0.4853795843 -0.0611089555 + 5 H 1.3222999420 -0.5261252867 -1.2595204563 + 6 H 1.5241452565 -1.1007109020 0.3926245149 + 7 H -0.1639327752 1.3069194362 -0.4429923207 + 8 H 0.0397895384 0.7522068450 1.1977400329 + 9 H -1.3842375777 -0.9984485235 0.7639661614 + 10 H -1.9161696228 -0.0500167202 -0.4550274376 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9110553714 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522018 + N ( 3) 2.462846 1.461962 + H ( 4) 1.090012 2.167717 3.410935 + H ( 5) 1.088616 2.153868 2.700842 1.775347 + H ( 6) 1.090667 2.160325 2.734959 1.766035 1.760816 + H ( 7) 2.148376 1.090819 2.084587 2.489137 2.497130 3.056885 + H ( 8) 2.147648 1.094883 2.132518 2.475443 3.052392 2.506956 + H ( 9) 2.994084 2.066016 1.008710 3.924923 3.412174 2.933776 + H ( 10) 3.263639 2.063289 1.008226 4.124563 3.370693 3.695705 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743907 + H ( 9) 2.874128 2.298001 + H ( 10) 2.216248 2.683464 1.633530 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873090083 3.49E-02 + 2 -134.9343082290 1.34E-02 + 3 -135.0976926872 4.03E-03 + 4 -135.1189522434 2.95E-03 + 5 -135.1502192512 2.71E-04 + 6 -135.1504790270 6.58E-05 + 7 -135.1504968667 1.40E-05 + 8 -135.1504977145 1.98E-06 + 9 -135.1504977316 8.22E-07 + 10 -135.1504977346 2.17E-07 + 11 -135.1504977348 3.32E-08 + 12 -135.1504977346 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.42 s + SCF energy in the final basis set = -135.1504977346 + Total energy in the final basis set = -135.1504977346 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.312 0.352 0.368 0.373 0.453 0.459 + 0.482 0.500 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.640 0.657 0.722 0.814 0.841 0.874 + 0.897 0.962 0.991 1.015 1.038 1.051 1.084 1.127 + 1.129 1.145 1.164 1.196 1.206 1.222 1.253 1.269 + 1.309 1.328 1.371 1.395 1.419 1.434 1.464 1.520 + 1.556 1.591 1.596 1.644 1.686 1.729 1.812 1.869 + 2.245 2.294 2.302 2.314 2.440 2.443 2.473 2.532 + 2.579 2.633 2.658 2.778 2.800 2.821 2.836 2.847 + 2.895 2.926 2.954 2.977 3.016 3.020 3.071 3.082 + 3.100 3.121 3.150 3.165 3.216 3.241 3.270 3.292 + 3.309 3.330 3.405 3.425 3.426 3.444 3.479 3.502 + 3.510 3.529 3.572 3.587 3.618 3.670 3.722 3.748 + 3.777 3.790 3.813 3.839 3.845 3.874 3.902 3.962 + 3.972 3.992 3.995 4.034 4.041 4.054 4.075 4.124 + 4.133 4.196 4.231 4.234 4.262 4.288 4.323 4.353 + 4.392 4.435 4.482 4.648 4.699 4.769 4.795 4.812 + 4.829 4.854 4.876 4.972 5.005 5.026 5.103 5.146 + 5.233 5.283 5.293 5.309 5.352 5.374 5.396 5.461 + 5.479 5.543 5.669 5.712 5.800 5.826 5.860 5.906 + 5.961 6.113 6.149 6.733 11.756 13.053 13.396 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.312 0.352 0.368 0.373 0.453 0.459 + 0.482 0.500 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.640 0.657 0.722 0.814 0.841 0.874 + 0.897 0.962 0.991 1.015 1.038 1.051 1.084 1.127 + 1.129 1.145 1.164 1.196 1.206 1.222 1.253 1.269 + 1.309 1.328 1.371 1.395 1.419 1.434 1.464 1.520 + 1.556 1.591 1.596 1.644 1.686 1.729 1.812 1.869 + 2.245 2.294 2.302 2.314 2.440 2.443 2.473 2.532 + 2.579 2.633 2.658 2.778 2.800 2.821 2.836 2.847 + 2.895 2.926 2.954 2.977 3.016 3.020 3.071 3.082 + 3.100 3.121 3.150 3.165 3.216 3.241 3.270 3.292 + 3.309 3.330 3.405 3.425 3.426 3.444 3.479 3.502 + 3.510 3.529 3.572 3.587 3.618 3.670 3.722 3.748 + 3.777 3.790 3.813 3.839 3.845 3.874 3.902 3.962 + 3.972 3.992 3.995 4.034 4.041 4.054 4.075 4.124 + 4.133 4.196 4.231 4.234 4.262 4.288 4.323 4.353 + 4.392 4.435 4.482 4.648 4.699 4.769 4.795 4.812 + 4.829 4.854 4.876 4.972 5.005 5.026 5.103 5.146 + 5.233 5.283 5.293 5.309 5.352 5.374 5.396 5.461 + 5.479 5.543 5.669 5.712 5.800 5.826 5.860 5.906 + 5.961 6.113 6.149 6.733 11.756 13.053 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288141 0.000000 + 2 C -0.133733 0.000000 + 3 N -0.425590 0.000000 + 4 H 0.089496 0.000000 + 5 H 0.109881 0.000000 + 6 H 0.098294 0.000000 + 7 H 0.103535 0.000000 + 8 H 0.094274 0.000000 + 9 H 0.174716 0.000000 + 10 H 0.177268 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6079 Y 0.8050 Z 0.7954 + Tot 1.2846 + Quadrupole Moments (Debye-Ang) + XX -19.1408 XY -0.3204 YY -21.6836 + XZ -0.4875 YZ -1.8821 ZZ -20.5298 + Octopole Moments (Debye-Ang^2) + XXX -14.8349 XXY 2.2901 XYY -2.1450 + YYY 6.7044 XXZ 0.7207 XYZ 2.1990 + YYZ 2.5035 XZZ -3.4563 YZZ 1.5216 + ZZZ 2.7953 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.9549 XXXY -1.3820 XXYY -39.7943 + XYYY -4.8438 YYYY -62.2831 XXXZ 8.8709 + XXYZ -3.8397 XYYZ 0.4235 YYYZ -6.1229 + XXZZ -36.7203 XYZZ -1.4694 YYZZ -16.6592 + XZZZ 4.3972 YZZZ -3.2394 ZZZZ -41.4462 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003822 -0.0007927 -0.0009947 -0.0000110 -0.0000581 0.0001050 + 2 0.0001472 -0.0014248 0.0020255 -0.0000107 -0.0000998 -0.0000793 + 3 -0.0004495 -0.0018635 0.0040998 0.0001098 0.0000175 0.0000605 + 7 8 9 10 + 1 -0.0004141 0.0004323 0.0001815 0.0011697 + 2 0.0005873 -0.0003063 -0.0001283 -0.0007107 + 3 0.0010625 0.0000176 -0.0005395 -0.0025153 + Max gradient component = 4.100E-03 + RMS gradient = 1.139E-03 + Gradient time: CPU 5.95 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3344880203 -0.2158380318 -0.2161324607 + 2 C -0.0008570274 0.4113579100 0.1580583245 + 3 N -1.1060098915 -0.5163267785 -0.0772496624 + 4 H 2.1544809905 0.4853795843 -0.0611089555 + 5 H 1.3222999420 -0.5261252867 -1.2595204563 + 6 H 1.5241452565 -1.1007109020 0.3926245149 + 7 H -0.1639327752 1.3069194362 -0.4429923207 + 8 H 0.0397895384 0.7522068450 1.1977400329 + 9 H -1.3842375777 -0.9984485235 0.7639661614 + 10 H -1.9161696228 -0.0500167202 -0.4550274376 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150497735 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010163 0.045023 0.072486 0.080022 0.083033 0.084081 + 0.107145 0.135029 0.159689 0.159995 0.160081 0.164012 + 0.164713 0.231663 0.325224 0.340860 0.347399 0.347748 + 0.348718 0.349938 0.383487 0.458977 0.465368 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003263 + Step Taken. Stepsize is 0.030794 + + Maximum Tolerance Cnvgd? + Gradient 0.001124 0.000300 NO + Displacement 0.016559 0.001200 NO + Energy change -0.000086 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.023575 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3358242638 -0.2158487416 -0.2165412261 + 2 C 0.0002939849 0.4102256504 0.1567837880 + 3 N -1.1050568741 -0.5208417042 -0.0793874644 + 4 H 2.1554627228 0.4854599639 -0.0603770254 + 5 H 1.3247073482 -0.5244426680 -1.2604208886 + 6 H 1.5245172279 -1.1014576554 0.3911850006 + 7 H -0.1672012971 1.3066900854 -0.4417111118 + 8 H 0.0374012514 0.7494145693 1.1969238331 + 9 H -1.3872831410 -0.9911003855 0.7680892578 + 10 H -1.9146686337 -0.0497015816 -0.4541864227 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8823122374 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521506 + N ( 3) 2.463683 1.464399 + H ( 4) 1.089967 2.167388 3.412329 + H ( 5) 1.088595 2.153171 2.701593 1.774870 + H ( 6) 1.090523 2.159488 2.733718 1.766439 1.760873 + H ( 7) 2.151258 1.090825 2.085839 2.492910 2.499825 3.058562 + H ( 8) 2.148376 1.094677 2.132541 2.477229 3.052607 2.507281 + H ( 9) 2.997637 2.064650 1.009461 3.926530 3.418701 2.938166 + H ( 10) 3.263401 2.062013 1.008919 4.124009 3.371787 3.694434 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742855 + H ( 9) 2.869156 2.289764 + H ( 10) 2.212147 2.678680 1.630437 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0848347331 3.49E-02 + 2 -134.9340503132 1.34E-02 + 3 -135.0976681726 4.03E-03 + 4 -135.1189274224 2.96E-03 + 5 -135.1502360074 2.73E-04 + 6 -135.1505003164 6.62E-05 + 7 -135.1505183513 1.40E-05 + 8 -135.1505192062 2.00E-06 + 9 -135.1505192235 8.34E-07 + 10 -135.1505192266 2.16E-07 + 11 -135.1505192268 3.32E-08 + 12 -135.1505192266 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.03 s + SCF energy in the final basis set = -135.1505192266 + Total energy in the final basis set = -135.1505192266 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.311 0.352 0.368 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.639 0.656 0.722 0.814 0.842 0.875 + 0.897 0.963 0.991 1.015 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.269 + 1.309 1.328 1.371 1.393 1.419 1.433 1.464 1.521 + 1.556 1.592 1.596 1.643 1.686 1.728 1.812 1.867 + 2.243 2.293 2.302 2.313 2.439 2.443 2.471 2.532 + 2.579 2.634 2.658 2.779 2.800 2.820 2.835 2.845 + 2.894 2.925 2.954 2.979 3.015 3.020 3.069 3.083 + 3.100 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.402 3.424 3.425 3.442 3.479 3.502 + 3.508 3.528 3.571 3.585 3.617 3.670 3.720 3.745 + 3.777 3.790 3.813 3.836 3.845 3.874 3.901 3.962 + 3.973 3.991 3.997 4.032 4.040 4.053 4.075 4.122 + 4.133 4.194 4.232 4.233 4.257 4.287 4.321 4.355 + 4.396 4.433 4.482 4.645 4.700 4.771 4.795 4.811 + 4.829 4.855 4.874 4.971 5.003 5.025 5.107 5.146 + 5.234 5.283 5.293 5.309 5.352 5.372 5.396 5.460 + 5.480 5.543 5.665 5.710 5.800 5.827 5.858 5.902 + 5.952 6.110 6.147 6.734 11.743 13.030 13.397 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.568 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.155 0.166 0.178 0.228 + 0.246 0.295 0.311 0.352 0.368 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.590 0.621 0.639 0.656 0.722 0.814 0.842 0.875 + 0.897 0.963 0.991 1.015 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.269 + 1.309 1.328 1.371 1.393 1.419 1.433 1.464 1.521 + 1.556 1.592 1.596 1.643 1.686 1.728 1.812 1.867 + 2.243 2.293 2.302 2.313 2.439 2.443 2.471 2.532 + 2.579 2.634 2.658 2.779 2.800 2.820 2.835 2.845 + 2.894 2.925 2.954 2.979 3.015 3.020 3.069 3.083 + 3.100 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.402 3.424 3.425 3.442 3.479 3.502 + 3.508 3.528 3.571 3.585 3.617 3.670 3.720 3.745 + 3.777 3.790 3.813 3.836 3.845 3.874 3.901 3.962 + 3.973 3.991 3.997 4.032 4.040 4.053 4.075 4.122 + 4.133 4.194 4.232 4.233 4.257 4.287 4.321 4.355 + 4.396 4.433 4.482 4.645 4.700 4.771 4.795 4.811 + 4.829 4.855 4.874 4.971 5.003 5.025 5.107 5.146 + 5.234 5.283 5.293 5.309 5.352 5.372 5.396 5.460 + 5.480 5.543 5.665 5.710 5.800 5.827 5.858 5.902 + 5.952 6.110 6.147 6.734 11.743 13.030 13.397 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.287846 0.000000 + 2 C -0.134806 0.000000 + 3 N -0.424036 0.000000 + 4 H 0.089586 0.000000 + 5 H 0.110004 0.000000 + 6 H 0.098583 0.000000 + 7 H 0.103510 0.000000 + 8 H 0.094609 0.000000 + 9 H 0.173960 0.000000 + 10 H 0.176436 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6026 Y 0.8291 Z 0.8072 + Tot 1.3046 + Quadrupole Moments (Debye-Ang) + XX -19.1350 XY -0.3596 YY -21.7286 + XZ -0.5143 YZ -1.8781 ZZ -20.5198 + Octopole Moments (Debye-Ang^2) + XXX -14.8345 XXY 2.3562 XYY -2.0966 + YYY 6.8682 XXZ 0.7871 XYZ 2.2005 + YYZ 2.5214 XZZ -3.4768 YZZ 1.5535 + ZZZ 2.8659 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0980 XXXY -1.5027 XXYY -39.8835 + XYYY -5.0183 YYYY -62.4399 XXXZ 8.7672 + XXYZ -3.8482 XYYZ 0.4386 YYYZ -6.1104 + XXZZ -36.7163 XYZZ -1.4946 YYZZ -16.6916 + XZZZ 4.3604 YZZZ -3.2500 ZZZZ -41.4228 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004152 0.0003035 -0.0008527 -0.0000340 -0.0000691 0.0000748 + 2 -0.0001044 -0.0009659 0.0011960 0.0000002 -0.0000392 -0.0000501 + 3 -0.0002278 -0.0019551 0.0032901 0.0000599 0.0000228 0.0000284 + 7 8 9 10 + 1 -0.0008083 0.0002021 -0.0000686 0.0008371 + 2 0.0006429 -0.0002741 0.0000341 -0.0004396 + 3 0.0012697 -0.0000535 -0.0001302 -0.0023043 + Max gradient component = 3.290E-03 + RMS gradient = 9.506E-04 + Gradient time: CPU 5.94 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3358242638 -0.2158487416 -0.2165412261 + 2 C 0.0002939849 0.4102256504 0.1567837880 + 3 N -1.1050568741 -0.5208417042 -0.0793874644 + 4 H 2.1554627228 0.4854599639 -0.0603770254 + 5 H 1.3247073482 -0.5244426680 -1.2604208886 + 6 H 1.5245172279 -1.1014576554 0.3911850006 + 7 H -0.1672012971 1.3066900854 -0.4417111118 + 8 H 0.0374012514 0.7494145693 1.1969238331 + 9 H -1.3872831410 -0.9911003855 0.7680892578 + 10 H -1.9146686337 -0.0497015816 -0.4541864227 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150519227 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012563 0.044468 0.051662 0.075331 0.083079 0.084075 + 0.098515 0.134615 0.159135 0.160008 0.160357 0.161038 + 0.165017 0.232001 0.326882 0.340739 0.347065 0.347456 + 0.348447 0.349699 0.355450 0.459381 0.467923 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001091 + Step Taken. Stepsize is 0.013779 + + Maximum Tolerance Cnvgd? + Gradient 0.000548 0.000300 NO + Displacement 0.005652 0.001200 NO + Energy change -0.000021 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8750818427 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520413 + N ( 3) 2.463625 1.465782 + H ( 4) 1.089957 2.167065 3.413025 + H ( 5) 1.088598 2.152798 2.702592 1.774439 + H ( 6) 1.090440 2.157462 2.731086 1.766543 1.760825 + H ( 7) 2.154288 1.090920 2.086713 2.497201 2.504485 3.059831 + H ( 8) 2.148550 1.094921 2.132613 2.478150 3.053102 2.506449 + H ( 9) 2.995503 2.064883 1.009719 3.924658 3.418154 2.932773 + H ( 10) 3.264136 2.062179 1.009086 4.125335 3.375299 3.692464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740541 + H ( 9) 2.868585 2.288305 + H ( 10) 2.211395 2.675478 1.630352 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840791570 3.48E-02 + 2 -134.9339780990 1.34E-02 + 3 -135.0976514051 4.03E-03 + 4 -135.1189141914 2.96E-03 + 5 -135.1502403819 2.74E-04 + 6 -135.1505060135 6.63E-05 + 7 -135.1505241410 1.40E-05 + 8 -135.1505249982 2.01E-06 + 9 -135.1505250156 8.39E-07 + 10 -135.1505250187 2.15E-07 + 11 -135.1505250190 3.32E-08 + 12 -135.1505250187 4.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.74 s wall 25.51 s + SCF energy in the final basis set = -135.1505250187 + Total energy in the final basis set = -135.1505250187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.287699 0.000000 + 2 C -0.134967 0.000000 + 3 N -0.424166 0.000000 + 4 H 0.089708 0.000000 + 5 H 0.110128 0.000000 + 6 H 0.098659 0.000000 + 7 H 0.103562 0.000000 + 8 H 0.094586 0.000000 + 9 H 0.173907 0.000000 + 10 H 0.176283 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5955 Y 0.8332 Z 0.8136 + Tot 1.3080 + Quadrupole Moments (Debye-Ang) + XX -19.1337 XY -0.3756 YY -21.7247 + XZ -0.5276 YZ -1.8800 ZZ -20.5327 + Octopole Moments (Debye-Ang^2) + XXX -14.8097 XXY 2.3854 XYY -2.0982 + YYY 6.8927 XXZ 0.8094 XYZ 2.2044 + YYZ 2.5465 XZZ -3.4612 YZZ 1.5574 + ZZZ 2.9116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0382 XXXY -1.5503 XXYY -39.9088 + XYYY -5.0449 YYYY -62.4926 XXXZ 8.7122 + XXYZ -3.8444 XYYZ 0.4290 YYYZ -6.1149 + XXZZ -36.7259 XYZZ -1.5104 YYZZ -16.7037 + XZZZ 4.3224 YZZZ -3.2538 ZZZZ -41.4016 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001249 0.0015826 -0.0012243 -0.0000088 -0.0000200 -0.0000058 + 2 -0.0001340 -0.0010561 0.0007732 -0.0000192 -0.0000179 -0.0000084 + 3 0.0000140 -0.0025582 0.0031474 0.0000082 0.0000244 0.0000291 + 7 8 9 10 + 1 -0.0011196 -0.0000144 -0.0000776 0.0007630 + 2 0.0008664 -0.0000647 -0.0000121 -0.0003272 + 3 0.0016428 -0.0000349 0.0000438 -0.0023166 + Max gradient component = 3.147E-03 + RMS gradient = 1.048E-03 + Gradient time: CPU 6.01 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150525019 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012518 0.042170 0.050973 0.075216 0.083048 0.084049 + 0.101365 0.134876 0.157767 0.160031 0.160125 0.160580 + 0.164917 0.231754 0.323591 0.342293 0.347382 0.347715 + 0.348413 0.349900 0.353741 0.459995 0.467723 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001842 + + Maximum Tolerance Cnvgd? + Gradient 0.000093 0.000300 YES + Displacement 0.001099 0.001200 YES + Energy change -0.000006 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520413 + N ( 3) 2.463625 1.465782 + H ( 4) 1.089957 2.167065 3.413025 + H ( 5) 1.088598 2.152798 2.702592 1.774439 + H ( 6) 1.090440 2.157462 2.731086 1.766543 1.760825 + H ( 7) 2.154288 1.090920 2.086713 2.497201 2.504485 3.059831 + H ( 8) 2.148550 1.094921 2.132613 2.478150 3.053102 2.506449 + H ( 9) 2.995503 2.064883 1.009719 3.924658 3.418154 2.932773 + H ( 10) 3.264136 2.062179 1.009086 4.125335 3.375299 3.692464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740541 + H ( 9) 2.868585 2.288305 + H ( 10) 2.211395 2.675478 1.630352 + + Final energy is -135.150525018745 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090920 +H 1 1.094921 2 105.552456 +N 1 1.465782 2 108.518426 3 -120.178763 0 +H 4 1.009086 1 111.533845 2 20.000008 0 +H 4 1.009719 1 111.725540 2 140.628651 0 +C 1 1.520413 2 110.084722 3 117.957764 0 +H 7 1.088598 1 110.104482 2 62.361315 0 +H 7 1.089957 1 111.162029 2 -58.629520 0 +H 7 1.090440 1 110.365274 2 -178.729654 0 +$end + +PES scan, value: -20.0000 energy: -135.1505250187 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520413 + N ( 3) 2.463625 1.465782 + H ( 4) 1.089957 2.167065 3.413025 + H ( 5) 1.088598 2.152798 2.702592 1.774439 + H ( 6) 1.090440 2.157462 2.731086 1.766543 1.760825 + H ( 7) 2.154288 1.090920 2.086713 2.497201 2.504485 3.059831 + H ( 8) 2.148550 1.094921 2.132613 2.478150 3.053102 2.506449 + H ( 9) 2.995503 2.064883 1.009719 3.924658 3.418154 2.932773 + H ( 10) 3.264136 2.062179 1.009086 4.125335 3.375299 3.692464 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740541 + H ( 9) 2.868585 2.288305 + H ( 10) 2.211395 2.675478 1.630352 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000021 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0840791549 3.48E-02 + 2 -134.9339780969 1.34E-02 + 3 -135.0976514030 4.03E-03 + 4 -135.1189141893 2.96E-03 + 5 -135.1502403799 2.74E-04 + 6 -135.1505060115 6.63E-05 + 7 -135.1505241389 1.40E-05 + 8 -135.1505249962 2.01E-06 + 9 -135.1505250136 8.39E-07 + 10 -135.1505250167 2.15E-07 + 11 -135.1505250169 3.32E-08 + 12 -135.1505250167 4.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.60 s wall 23.95 s + SCF energy in the final basis set = -135.1505250167 + Total energy in the final basis set = -135.1505250167 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.515 -0.981 -0.822 -0.683 -0.567 -0.529 + -0.479 -0.437 -0.426 -0.394 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.127 0.154 0.166 0.178 0.229 + 0.246 0.295 0.311 0.352 0.367 0.372 0.452 0.459 + 0.483 0.499 0.504 0.509 0.527 0.535 0.555 0.570 + 0.591 0.621 0.638 0.656 0.722 0.813 0.841 0.875 + 0.897 0.963 0.991 1.016 1.038 1.050 1.085 1.126 + 1.128 1.145 1.165 1.196 1.206 1.221 1.254 1.268 + 1.310 1.328 1.371 1.393 1.419 1.433 1.463 1.521 + 1.556 1.592 1.596 1.644 1.686 1.727 1.813 1.866 + 2.243 2.293 2.301 2.313 2.439 2.443 2.471 2.532 + 2.578 2.634 2.658 2.779 2.800 2.819 2.835 2.844 + 2.894 2.925 2.954 2.979 3.015 3.020 3.068 3.083 + 3.099 3.122 3.151 3.165 3.215 3.240 3.270 3.293 + 3.310 3.330 3.401 3.423 3.426 3.442 3.480 3.502 + 3.508 3.528 3.571 3.585 3.616 3.669 3.720 3.744 + 3.777 3.790 3.813 3.835 3.845 3.874 3.900 3.962 + 3.974 3.991 3.999 4.032 4.040 4.053 4.074 4.122 + 4.133 4.193 4.232 4.232 4.257 4.287 4.320 4.355 + 4.396 4.432 4.481 4.644 4.699 4.771 4.795 4.811 + 4.830 4.856 4.874 4.971 5.003 5.024 5.107 5.147 + 5.234 5.283 5.294 5.309 5.352 5.371 5.396 5.460 + 5.481 5.542 5.664 5.709 5.800 5.827 5.858 5.901 + 5.949 6.108 6.145 6.734 11.738 13.017 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.287699 0.000000 + 2 C -0.134967 0.000000 + 3 N -0.424166 0.000000 + 4 H 0.089708 0.000000 + 5 H 0.110128 0.000000 + 6 H 0.098659 0.000000 + 7 H 0.103562 0.000000 + 8 H 0.094586 0.000000 + 9 H 0.173907 0.000000 + 10 H 0.176283 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5955 Y 0.8332 Z 0.8136 + Tot 1.3080 + Quadrupole Moments (Debye-Ang) + XX -19.1337 XY -0.3756 YY -21.7247 + XZ -0.5276 YZ -1.8800 ZZ -20.5327 + Octopole Moments (Debye-Ang^2) + XXX -14.8097 XXY 2.3854 XYY -2.0982 + YYY 6.8927 XXZ 0.8094 XYZ 2.2044 + YYZ 2.5465 XZZ -3.4612 YZZ 1.5574 + ZZZ 2.9116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.0382 XXXY -1.5503 XXYY -39.9088 + XYYY -5.0449 YYYY -62.4926 XXXZ 8.7122 + XXYZ -3.8444 XYYZ 0.4290 YYYZ -6.1149 + XXZZ -36.7259 XYZZ -1.5104 YYZZ -16.7037 + XZZZ 4.3224 YZZZ -3.2538 ZZZZ -41.4016 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001249 0.0015826 -0.0012243 -0.0000088 -0.0000200 -0.0000058 + 2 -0.0001340 -0.0010561 0.0007732 -0.0000192 -0.0000179 -0.0000084 + 3 0.0000140 -0.0025582 0.0031474 0.0000082 0.0000244 0.0000291 + 7 8 9 10 + 1 -0.0011196 -0.0000144 -0.0000776 0.0007630 + 2 0.0008664 -0.0000647 -0.0000121 -0.0003272 + 3 0.0016428 -0.0000349 0.0000438 -0.0023166 + Max gradient component = 3.147E-03 + RMS gradient = 1.048E-03 + Gradient time: CPU 6.00 s wall 6.24 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3359470602 -0.2159714506 -0.2166429567 + 2 C 0.0013574862 0.4105467792 0.1548431093 + 3 N -1.1048358911 -0.5218435814 -0.0807419636 + 4 H 2.1565398841 0.4839970116 -0.0595523663 + 5 H 1.3266797517 -0.5248611991 -1.2604566559 + 6 H 1.5218451377 -1.1016162144 0.3917447612 + 7 H -0.1696143807 1.3085289495 -0.4405593648 + 8 H 0.0361477441 0.7502876469 1.1951402299 + 9 H -1.3846280792 -0.9919087385 0.7679551390 + 10 H -1.9154418599 -0.0487616703 -0.4513721917 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150525017 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -20.000 -10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055878 0.071969 0.079154 0.083006 + 0.084080 0.101117 0.134442 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218551 0.303268 0.342501 0.347065 + 0.347618 0.348176 0.349752 0.362499 0.460197 0.461258 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01643348 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01364610 + Step Taken. Stepsize is 0.171932 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171928 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183536 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3478340441 -0.2217241410 -0.2220730600 + 2 C 0.0138125591 0.4063265217 0.1480848345 + 3 N -1.1140156910 -0.5069626072 -0.0577007380 + 4 H 2.1691076376 0.4776065649 -0.0656512755 + 5 H 1.3388607327 -0.5322439836 -1.2654178345 + 6 H 1.5325815414 -1.1066632539 0.3877087598 + 7 H -0.2180175903 1.3208386570 -0.3997002993 + 8 H 0.0407074315 0.7530422860 1.1863937097 + 9 H -1.4014235076 -0.9794401926 0.7869844876 + 10 H -1.9054503044 -0.0623823186 -0.4982708438 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7206982828 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520223 + N ( 3) 2.483764 1.465756 + H ( 4) 1.089964 2.167040 3.427585 + H ( 5) 1.088610 2.152825 2.734195 1.774415 + H ( 6) 1.090451 2.157132 2.750001 1.766525 1.760771 + H ( 7) 2.205208 1.090938 2.064130 2.553624 2.570458 3.094734 + H ( 8) 2.154653 1.094998 2.113946 2.484667 3.057539 2.514377 + H ( 9) 3.025020 2.081210 1.009619 3.949515 3.452752 2.963780 + H ( 10) 3.268874 2.078710 1.009021 4.132889 3.366725 3.700749 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.704414 + H ( 9) 2.846042 2.289272 + H ( 10) 2.184135 2.700100 1.657383 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2574 shell pairs + There are 17692 function pairs ( 22162 Cartesian) + Smallest overlap matrix eigenvalue = 8.55E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0793408515 3.48E-02 + 2 -134.9330385035 1.34E-02 + 3 -135.0962115723 4.02E-03 + 4 -135.1173152869 2.95E-03 + 5 -135.1485479787 2.71E-04 + 6 -135.1488083506 6.56E-05 + 7 -135.1488261658 1.39E-05 + 8 -135.1488270009 2.13E-06 + 9 -135.1488270198 8.99E-07 + 10 -135.1488270234 2.09E-07 + 11 -135.1488270236 3.28E-08 + 12 -135.1488270234 4.82E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.67 s wall 24.95 s + SCF energy in the final basis set = -135.1488270234 + Total energy in the final basis set = -135.1488270234 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.516 -0.978 -0.821 -0.685 -0.568 -0.527 + -0.477 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.155 0.165 0.179 0.230 + 0.247 0.295 0.308 0.355 0.367 0.372 0.456 0.459 + 0.479 0.501 0.504 0.510 0.529 0.536 0.557 0.571 + 0.590 0.618 0.634 0.655 0.721 0.811 0.834 0.877 + 0.898 0.963 0.997 1.022 1.040 1.056 1.085 1.118 + 1.123 1.140 1.160 1.192 1.205 1.221 1.254 1.271 + 1.319 1.332 1.372 1.396 1.420 1.434 1.455 1.516 + 1.551 1.592 1.596 1.643 1.703 1.732 1.810 1.859 + 2.251 2.294 2.298 2.308 2.424 2.435 2.489 2.528 + 2.574 2.640 2.659 2.771 2.802 2.811 2.826 2.843 + 2.888 2.932 2.954 2.967 3.008 3.027 3.073 3.080 + 3.104 3.124 3.142 3.176 3.226 3.243 3.266 3.285 + 3.303 3.331 3.392 3.423 3.431 3.454 3.487 3.505 + 3.521 3.532 3.579 3.583 3.599 3.651 3.723 3.746 + 3.774 3.783 3.805 3.829 3.846 3.870 3.902 3.960 + 3.978 3.995 4.009 4.027 4.056 4.060 4.074 4.121 + 4.129 4.195 4.214 4.240 4.280 4.286 4.312 4.336 + 4.385 4.445 4.468 4.661 4.683 4.744 4.795 4.809 + 4.823 4.855 4.886 4.991 4.999 5.026 5.101 5.147 + 5.234 5.260 5.293 5.315 5.335 5.363 5.409 5.451 + 5.471 5.523 5.678 5.717 5.800 5.818 5.849 5.911 + 5.984 6.118 6.156 6.709 11.677 13.025 13.386 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.516 -0.978 -0.821 -0.685 -0.568 -0.527 + -0.477 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.155 0.165 0.179 0.230 + 0.247 0.295 0.308 0.355 0.367 0.372 0.456 0.459 + 0.479 0.501 0.504 0.510 0.529 0.536 0.557 0.571 + 0.590 0.618 0.634 0.655 0.721 0.811 0.834 0.877 + 0.898 0.963 0.997 1.022 1.040 1.056 1.085 1.118 + 1.123 1.140 1.160 1.192 1.205 1.221 1.254 1.271 + 1.319 1.332 1.372 1.396 1.420 1.434 1.455 1.516 + 1.551 1.592 1.596 1.643 1.703 1.732 1.810 1.859 + 2.251 2.294 2.298 2.308 2.424 2.435 2.489 2.528 + 2.574 2.640 2.659 2.771 2.802 2.811 2.826 2.843 + 2.888 2.932 2.954 2.967 3.008 3.027 3.073 3.080 + 3.104 3.124 3.142 3.176 3.226 3.243 3.266 3.285 + 3.303 3.331 3.392 3.423 3.431 3.454 3.487 3.505 + 3.521 3.532 3.579 3.583 3.599 3.651 3.723 3.746 + 3.774 3.783 3.805 3.829 3.846 3.870 3.902 3.960 + 3.978 3.995 4.009 4.027 4.056 4.060 4.074 4.121 + 4.129 4.195 4.214 4.240 4.280 4.286 4.312 4.336 + 4.385 4.445 4.468 4.661 4.683 4.744 4.795 4.809 + 4.823 4.855 4.886 4.991 4.999 5.026 5.101 5.147 + 5.234 5.260 5.293 5.315 5.335 5.363 5.409 5.451 + 5.471 5.523 5.678 5.717 5.800 5.818 5.849 5.911 + 5.984 6.118 6.156 6.709 11.677 13.025 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.283174 0.000000 + 2 C -0.134875 0.000000 + 3 N -0.438255 0.000000 + 4 H 0.090082 0.000000 + 5 H 0.108258 0.000000 + 6 H 0.099877 0.000000 + 7 H 0.103452 0.000000 + 8 H 0.095216 0.000000 + 9 H 0.178917 0.000000 + 10 H 0.180502 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5770 Y 0.7903 Z 0.7218 + Tot 1.2160 + Quadrupole Moments (Debye-Ang) + XX -19.0871 XY -0.3840 YY -21.6870 + XZ -0.3392 YZ -1.8029 ZZ -20.4438 + Octopole Moments (Debye-Ang^2) + XXX -14.7039 XXY 2.1778 XYY -2.2406 + YYY 6.8885 XXZ 0.4696 XYZ 2.1790 + YYZ 2.5356 XZZ -3.8130 YZZ 1.3464 + ZZZ 2.6298 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.2943 XXXY -0.7388 XXYY -40.0696 + XYYY -4.8364 YYYY -61.9363 XXXZ 9.8419 + XXYZ -3.8590 XYYZ 0.6602 YYYZ -5.8539 + XXZZ -36.6545 XYZZ -1.2511 YYZZ -16.6087 + XZZZ 4.9553 YZZZ -3.1308 ZZZZ -41.3271 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023480 0.0120067 -0.0053447 0.0001820 -0.0003889 0.0007521 + 2 -0.0025129 -0.0044336 0.0055194 -0.0000652 0.0001402 -0.0003967 + 3 0.0027971 -0.0099366 0.0051850 0.0000822 0.0001636 -0.0001507 + 7 8 9 10 + 1 -0.0078093 -0.0029759 0.0011530 0.0000770 + 2 0.0016503 0.0021301 -0.0023827 0.0003511 + 3 0.0066362 -0.0017037 0.0014858 -0.0045587 + Max gradient component = 1.201E-02 + RMS gradient = 4.176E-03 + Gradient time: CPU 5.82 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3478340441 -0.2217241410 -0.2220730600 + 2 C 0.0138125591 0.4063265217 0.1480848345 + 3 N -1.1140156910 -0.5069626072 -0.0577007380 + 4 H 2.1691076376 0.4776065649 -0.0656512755 + 5 H 1.3388607327 -0.5322439836 -1.2654178345 + 6 H 1.5325815414 -1.1066632539 0.3877087598 + 7 H -0.2180175903 1.3208386570 -0.3997002993 + 8 H 0.0407074315 0.7530422860 1.1863937097 + 9 H -1.4014235076 -0.9794401926 0.7869844876 + 10 H -1.9054503044 -0.0623823186 -0.4982708438 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148827023 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.149 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.970498 0.045000 0.059266 0.072325 0.081537 0.083078 + 0.084080 0.122086 0.146973 0.159996 0.165137 0.225225 + 0.308878 0.343164 0.347117 0.347719 0.348193 0.349779 + 0.362870 0.460666 0.465736 1.034890 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001553 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072123 + Step Taken. Stepsize is 0.071040 + + Maximum Tolerance Cnvgd? + Gradient 0.004902 0.000300 NO + Displacement 0.031919 0.001200 NO + Energy change 0.001698 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083738 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3393606249 -0.2180638769 -0.2236343428 + 2 C 0.0111498904 0.4092663242 0.1547454778 + 3 N -1.1088687696 -0.5120484605 -0.0530031648 + 4 H 2.1625067100 0.4789496335 -0.0675310334 + 5 H 1.3280952736 -0.5266867840 -1.2677118469 + 6 H 1.5207245936 -1.1042389544 0.3847998114 + 7 H -0.1953494919 1.3250604556 -0.4015349724 + 8 H 0.0485814529 0.7528312033 1.1948564350 + 9 H -1.4066044192 -0.9751883292 0.7914345762 + 10 H -1.8955990116 -0.0814836789 -0.5120631995 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8386012447 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516858 + N ( 3) 2.471714 1.465067 + H ( 4) 1.089847 2.163931 3.418214 + H ( 5) 1.088794 2.152612 2.722963 1.774255 + H ( 6) 1.090134 2.149986 2.730773 1.767194 1.761098 + H ( 7) 2.183625 1.091224 2.081096 2.527241 2.549532 3.076480 + H ( 8) 2.149620 1.096024 2.120558 2.477360 3.055906 2.504417 + H ( 9) 3.023893 2.081373 1.008077 3.948531 3.452509 2.958253 + H ( 10) 3.250663 2.078740 1.007505 4.120669 3.340870 3.677181 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.713305 + H ( 9) 2.860325 2.294857 + H ( 10) 2.209396 2.718362 1.654367 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0855525690 3.49E-02 + 2 -134.9339122760 1.34E-02 + 3 -135.0966766469 4.02E-03 + 4 -135.1178030346 2.95E-03 + 5 -135.1490619148 2.69E-04 + 6 -135.1493170487 6.56E-05 + 7 -135.1493348226 1.39E-05 + 8 -135.1493356579 2.06E-06 + 9 -135.1493356761 8.64E-07 + 10 -135.1493356794 2.12E-07 + 11 -135.1493356796 3.32E-08 + 12 -135.1493356794 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.65 s wall 26.13 s + SCF energy in the final basis set = -135.1493356794 + Total energy in the final basis set = -135.1493356794 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.978 -0.822 -0.684 -0.569 -0.528 + -0.478 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.126 0.155 0.166 0.179 0.231 + 0.247 0.295 0.310 0.354 0.367 0.372 0.457 0.460 + 0.479 0.501 0.504 0.510 0.529 0.535 0.556 0.572 + 0.590 0.620 0.635 0.655 0.719 0.816 0.834 0.876 + 0.898 0.963 1.001 1.020 1.044 1.058 1.085 1.122 + 1.125 1.139 1.158 1.194 1.205 1.222 1.252 1.271 + 1.317 1.331 1.373 1.396 1.420 1.434 1.457 1.516 + 1.550 1.590 1.596 1.642 1.701 1.732 1.811 1.865 + 2.252 2.294 2.302 2.312 2.431 2.437 2.488 2.528 + 2.576 2.637 2.659 2.774 2.801 2.813 2.830 2.844 + 2.889 2.932 2.952 2.970 3.010 3.025 3.076 3.079 + 3.105 3.122 3.142 3.176 3.227 3.244 3.265 3.287 + 3.302 3.332 3.394 3.423 3.433 3.456 3.486 3.506 + 3.522 3.536 3.579 3.587 3.606 3.653 3.727 3.750 + 3.781 3.786 3.808 3.830 3.845 3.870 3.904 3.958 + 3.979 3.997 4.007 4.029 4.054 4.060 4.076 4.125 + 4.129 4.198 4.217 4.243 4.280 4.287 4.318 4.339 + 4.386 4.450 4.470 4.657 4.689 4.748 4.799 4.808 + 4.824 4.844 4.884 4.990 5.001 5.025 5.100 5.148 + 5.235 5.265 5.298 5.312 5.340 5.372 5.410 5.459 + 5.469 5.530 5.681 5.716 5.799 5.824 5.854 5.914 + 5.986 6.124 6.151 6.713 11.694 13.051 13.417 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.515 -0.978 -0.822 -0.684 -0.569 -0.528 + -0.478 -0.442 -0.426 -0.392 -0.296 + -- Virtual -- + 0.067 0.105 0.108 0.126 0.155 0.166 0.179 0.231 + 0.247 0.295 0.310 0.354 0.367 0.372 0.457 0.460 + 0.479 0.501 0.504 0.510 0.529 0.535 0.556 0.572 + 0.590 0.620 0.635 0.655 0.719 0.816 0.834 0.876 + 0.898 0.963 1.001 1.020 1.044 1.058 1.085 1.122 + 1.125 1.139 1.158 1.194 1.205 1.222 1.252 1.271 + 1.317 1.331 1.373 1.396 1.420 1.434 1.457 1.516 + 1.550 1.590 1.596 1.642 1.701 1.732 1.811 1.865 + 2.252 2.294 2.302 2.312 2.431 2.437 2.488 2.528 + 2.576 2.637 2.659 2.774 2.801 2.813 2.830 2.844 + 2.889 2.932 2.952 2.970 3.010 3.025 3.076 3.079 + 3.105 3.122 3.142 3.176 3.227 3.244 3.265 3.287 + 3.302 3.332 3.394 3.423 3.433 3.456 3.486 3.506 + 3.522 3.536 3.579 3.587 3.606 3.653 3.727 3.750 + 3.781 3.786 3.808 3.830 3.845 3.870 3.904 3.958 + 3.979 3.997 4.007 4.029 4.054 4.060 4.076 4.125 + 4.129 4.198 4.217 4.243 4.280 4.287 4.318 4.339 + 4.386 4.450 4.470 4.657 4.689 4.748 4.799 4.808 + 4.824 4.844 4.884 4.990 5.001 5.025 5.100 5.148 + 5.235 5.265 5.298 5.312 5.340 5.372 5.410 5.459 + 5.469 5.530 5.681 5.716 5.799 5.824 5.854 5.914 + 5.986 6.124 6.151 6.713 11.694 13.051 13.417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281935 0.000000 + 2 C -0.135318 0.000000 + 3 N -0.438030 0.000000 + 4 H 0.088929 0.000000 + 5 H 0.107776 0.000000 + 6 H 0.099048 0.000000 + 7 H 0.103799 0.000000 + 8 H 0.095473 0.000000 + 9 H 0.179449 0.000000 + 10 H 0.180809 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6044 Y 0.7901 Z 0.6972 + Tot 1.2148 + Quadrupole Moments (Debye-Ang) + XX -19.1286 XY -0.2760 YY -21.7274 + XZ -0.2998 YZ -1.7836 ZZ -20.3606 + Octopole Moments (Debye-Ang^2) + XXX -14.7586 XXY 2.0270 XYY -2.2027 + YYY 6.9338 XXZ 0.3670 XYZ 2.1380 + YYZ 2.4552 XZZ -3.8788 YZZ 1.3299 + ZZZ 2.4934 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0745 XXXY -0.7427 XXYY -39.8735 + XYYY -5.0734 YYYY -62.2411 XXXZ 9.9609 + XXYZ -3.7797 XYYZ 0.6832 YYYZ -5.8874 + XXZZ -36.2723 XYZZ -1.2737 YYZZ -16.6523 + XZZZ 5.1071 YZZZ -3.1439 ZZZZ -41.4361 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000224 0.0094628 -0.0055329 -0.0001467 -0.0001015 0.0000224 + 2 -0.0010743 -0.0041951 0.0035236 -0.0000435 0.0000423 -0.0000070 + 3 0.0018896 -0.0085897 0.0055786 0.0000492 -0.0000003 0.0000533 + 7 8 9 10 + 1 -0.0043814 -0.0016521 0.0012152 0.0011366 + 2 0.0020050 0.0020783 -0.0019773 -0.0003520 + 3 0.0052857 -0.0006630 0.0001664 -0.0037699 + Max gradient component = 9.463E-03 + RMS gradient = 3.364E-03 + Gradient time: CPU 5.96 s wall 6.26 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3393606249 -0.2180638769 -0.2236343428 + 2 C 0.0111498904 0.4092663242 0.1547454778 + 3 N -1.1088687696 -0.5120484605 -0.0530031648 + 4 H 2.1625067100 0.4789496335 -0.0675310334 + 5 H 1.3280952736 -0.5266867840 -1.2677118469 + 6 H 1.5207245936 -1.1042389544 0.3847998114 + 7 H -0.1953494919 1.3250604556 -0.4015349724 + 8 H 0.0485814529 0.7528312033 1.1948564350 + 9 H -1.4066044192 -0.9751883292 0.7914345762 + 10 H -1.8955990116 -0.0814836789 -0.5120631995 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149335679 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.958634 0.036393 0.045023 0.071399 0.076353 0.083126 + 0.084075 0.104051 0.133074 0.159654 0.160001 0.165192 + 0.230039 0.326341 0.345176 0.347019 0.347841 0.348902 + 0.349970 0.369316 0.460581 0.466450 1.051583 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064937 + Step Taken. Stepsize is 0.126582 + + Maximum Tolerance Cnvgd? + Gradient 0.002328 0.000300 NO + Displacement 0.059062 0.001200 NO + Energy change -0.000509 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124401 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3334854992 -0.2128571801 -0.2254072261 + 2 C 0.0041046178 0.4081648869 0.1669225220 + 3 N -1.1044246682 -0.5191459925 -0.0462174680 + 4 H 2.1575455230 0.4839691458 -0.0705437136 + 5 H 1.3165960445 -0.5146145412 -1.2714038856 + 6 H 1.5216056878 -1.1035380375 0.3744510869 + 7 H -0.1705900343 1.3196256126 -0.4080132117 + 8 H 0.0529061831 0.7418606992 1.2096440245 + 9 H -1.4260023196 -0.9499004323 0.8050116326 + 10 H -1.8812296801 -0.1051666281 -0.5340860206 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9278245622 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518830 + N ( 3) 2.463601 1.460880 + H ( 4) 1.090241 2.167820 3.412811 + H ( 5) 1.088785 2.154748 2.713382 1.773818 + H ( 6) 1.090198 2.152004 2.722960 1.767093 1.760028 + H ( 7) 2.155015 1.091710 2.093806 2.496482 2.514280 3.057368 + H ( 8) 2.147264 1.095903 2.122909 2.476872 3.054708 2.502024 + H ( 9) 3.036407 2.072849 1.006753 3.957827 3.467394 2.982848 + H ( 10) 3.231296 2.075911 1.006390 4.107756 3.307170 3.660802 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.732218 + H ( 9) 2.863256 2.283189 + H ( 10) 2.229846 2.738418 1.647419 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0906681149 3.49E-02 + 2 -134.9344026077 1.34E-02 + 3 -135.0970197975 4.02E-03 + 4 -135.1182018254 2.95E-03 + 5 -135.1494491347 2.66E-04 + 6 -135.1496994707 6.53E-05 + 7 -135.1497170849 1.39E-05 + 8 -135.1497179230 1.99E-06 + 9 -135.1497179403 8.23E-07 + 10 -135.1497179433 2.17E-07 + 11 -135.1497179436 3.34E-08 + 12 -135.1497179433 4.85E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.92 s + SCF energy in the final basis set = -135.1497179433 + Total energy in the final basis set = -135.1497179433 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.478 -0.440 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.179 0.230 + 0.247 0.295 0.312 0.353 0.367 0.372 0.458 0.460 + 0.479 0.501 0.504 0.510 0.527 0.534 0.556 0.572 + 0.590 0.623 0.636 0.654 0.717 0.820 0.834 0.876 + 0.897 0.964 1.005 1.017 1.052 1.060 1.084 1.121 + 1.131 1.139 1.156 1.193 1.205 1.220 1.251 1.270 + 1.312 1.329 1.373 1.394 1.419 1.433 1.463 1.519 + 1.551 1.590 1.598 1.640 1.697 1.734 1.811 1.870 + 2.252 2.296 2.304 2.315 2.435 2.438 2.482 2.526 + 2.579 2.634 2.658 2.776 2.800 2.815 2.834 2.846 + 2.893 2.929 2.951 2.973 3.013 3.022 3.077 3.083 + 3.105 3.120 3.142 3.172 3.225 3.245 3.259 3.290 + 3.303 3.334 3.394 3.424 3.435 3.456 3.483 3.504 + 3.518 3.536 3.577 3.594 3.614 3.659 3.727 3.752 + 3.784 3.788 3.813 3.828 3.853 3.869 3.906 3.956 + 3.976 3.998 4.000 4.027 4.050 4.059 4.075 4.128 + 4.130 4.198 4.223 4.244 4.279 4.285 4.324 4.341 + 4.395 4.450 4.475 4.652 4.700 4.752 4.804 4.807 + 4.827 4.829 4.876 4.986 5.004 5.024 5.104 5.149 + 5.235 5.274 5.296 5.309 5.342 5.381 5.405 5.466 + 5.472 5.536 5.681 5.716 5.797 5.831 5.858 5.915 + 5.985 6.129 6.154 6.719 11.715 13.095 13.418 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.478 -0.440 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.179 0.230 + 0.247 0.295 0.312 0.353 0.367 0.372 0.458 0.460 + 0.479 0.501 0.504 0.510 0.527 0.534 0.556 0.572 + 0.590 0.623 0.636 0.654 0.717 0.820 0.834 0.876 + 0.897 0.964 1.005 1.017 1.052 1.060 1.084 1.121 + 1.131 1.139 1.156 1.193 1.205 1.220 1.251 1.270 + 1.312 1.329 1.373 1.394 1.419 1.433 1.463 1.519 + 1.551 1.590 1.598 1.640 1.697 1.734 1.811 1.870 + 2.252 2.296 2.304 2.315 2.435 2.438 2.482 2.526 + 2.579 2.634 2.658 2.776 2.800 2.815 2.834 2.846 + 2.893 2.929 2.951 2.973 3.013 3.022 3.077 3.083 + 3.105 3.120 3.142 3.172 3.225 3.245 3.259 3.290 + 3.303 3.334 3.394 3.424 3.435 3.456 3.483 3.504 + 3.518 3.536 3.577 3.594 3.614 3.659 3.727 3.752 + 3.784 3.788 3.813 3.828 3.853 3.869 3.906 3.956 + 3.976 3.998 4.000 4.027 4.050 4.059 4.075 4.128 + 4.130 4.198 4.223 4.244 4.279 4.285 4.324 4.341 + 4.395 4.450 4.475 4.652 4.700 4.752 4.804 4.807 + 4.827 4.829 4.876 4.986 5.004 5.024 5.104 5.149 + 5.235 5.274 5.296 5.309 5.342 5.381 5.405 5.466 + 5.472 5.536 5.681 5.716 5.797 5.831 5.858 5.915 + 5.985 6.129 6.154 6.719 11.715 13.095 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281757 0.000000 + 2 C -0.136535 0.000000 + 3 N -0.433614 0.000000 + 4 H 0.087848 0.000000 + 5 H 0.107092 0.000000 + 6 H 0.098243 0.000000 + 7 H 0.103439 0.000000 + 8 H 0.096223 0.000000 + 9 H 0.178667 0.000000 + 10 H 0.180393 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6511 Y 0.8106 Z 0.6664 + Tot 1.2349 + Quadrupole Moments (Debye-Ang) + XX -19.1465 XY -0.1862 YY -21.8885 + XZ -0.2643 YZ -1.7363 ZZ -20.2029 + Octopole Moments (Debye-Ang^2) + XXX -14.8374 XXY 1.8846 XYY -2.0514 + YYY 7.1196 XXZ 0.2930 XYZ 2.0672 + YYZ 2.2745 XZZ -4.0498 YZZ 1.3446 + ZZZ 2.3054 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4291 XXXY -0.7536 XXYY -39.8093 + XYYY -5.4846 YYYY -62.5282 XXXZ 10.1203 + XXYZ -3.6901 XYYZ 0.8141 YYYZ -5.8351 + XXZZ -35.8926 XYZZ -1.2554 YYZZ -16.6997 + XZZZ 5.3724 YZZZ -3.1390 ZZZZ -41.5996 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010434 0.0022214 -0.0036119 0.0001117 0.0001809 -0.0002220 + 2 0.0005476 -0.0040519 0.0031170 -0.0001308 -0.0001055 0.0001494 + 3 0.0000945 -0.0044416 0.0049133 0.0000358 0.0000298 0.0001286 + 7 8 9 10 + 1 -0.0005864 -0.0001694 0.0014338 0.0016854 + 2 0.0014334 0.0009638 -0.0008310 -0.0010920 + 3 0.0023036 0.0004510 -0.0008966 -0.0026184 + Max gradient component = 4.913E-03 + RMS gradient = 1.939E-03 + Gradient time: CPU 5.95 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3334854992 -0.2128571801 -0.2254072261 + 2 C 0.0041046178 0.4081648869 0.1669225220 + 3 N -1.1044246682 -0.5191459925 -0.0462174680 + 4 H 2.1575455230 0.4839691458 -0.0705437136 + 5 H 1.3165960445 -0.5146145412 -1.2714038856 + 6 H 1.5216056878 -1.1035380375 0.3744510869 + 7 H -0.1705900343 1.3196256126 -0.4080132117 + 8 H 0.0529061831 0.7418606992 1.2096440245 + 9 H -1.4260023196 -0.9499004323 0.8050116326 + 10 H -1.8812296801 -0.1051666281 -0.5340860206 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149717943 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.946823 0.024848 0.045025 0.072391 0.077858 0.083186 + 0.084085 0.113261 0.135906 0.159807 0.160000 0.161386 + 0.166276 0.230812 0.328417 0.346665 0.347203 0.348120 + 0.349590 0.352330 0.370057 0.460890 0.472539 1.071593 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000055 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00009739 + Step Taken. Stepsize is 0.056279 + + Maximum Tolerance Cnvgd? + Gradient 0.001227 0.000300 NO + Displacement 0.029684 0.001200 NO + Energy change -0.000382 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051288 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3344173365 -0.2119304164 -0.2255821901 + 2 C 0.0028203571 0.4068084183 0.1709129831 + 3 N -1.1027489829 -0.5239858263 -0.0446781331 + 4 H 2.1567316038 0.4871192801 -0.0716338857 + 5 H 1.3137559013 -0.5099408508 -1.2726373807 + 6 H 1.5277627190 -1.1046757949 0.3698228212 + 7 H -0.1684030417 1.3151420648 -0.4098905351 + 8 H 0.0535818666 0.7360348158 1.2137464537 + 9 H -1.4390569213 -0.9361102059 0.8109448426 + 10 H -1.8748639853 -0.1100639519 -0.5406472353 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9044806715 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520920 + N ( 3) 2.463714 1.461212 + H ( 4) 1.090216 2.169012 3.412810 + H ( 5) 1.088835 2.154720 2.710641 1.774020 + H ( 6) 1.090360 2.156293 2.725546 1.767568 1.759882 + H ( 7) 2.150439 1.091659 2.094940 2.491243 2.504407 3.056215 + H ( 8) 2.147288 1.094746 2.123296 2.477378 3.053293 2.504722 + H ( 9) 3.048112 2.071734 1.007492 3.966639 3.478637 3.004167 + H ( 10) 3.226318 2.073445 1.006717 4.102483 3.295908 3.660065 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738056 + H ( 9) 2.858870 2.277342 + H ( 10) 2.227177 2.740928 1.642888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0884096422 3.49E-02 + 2 -134.9341985279 1.34E-02 + 3 -135.0970624934 4.03E-03 + 4 -135.1182451630 2.95E-03 + 5 -135.1495186247 2.68E-04 + 6 -135.1497724573 6.54E-05 + 7 -135.1497901358 1.39E-05 + 8 -135.1497909776 1.97E-06 + 9 -135.1497909948 8.20E-07 + 10 -135.1497909977 2.17E-07 + 11 -135.1497909980 3.35E-08 + 12 -135.1497909977 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.99 s wall 26.28 s + SCF energy in the final basis set = -135.1497909977 + Total energy in the final basis set = -135.1497909977 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.477 -0.440 -0.425 -0.393 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.180 0.230 + 0.247 0.295 0.313 0.353 0.367 0.372 0.458 0.460 + 0.480 0.501 0.504 0.509 0.526 0.534 0.555 0.571 + 0.590 0.623 0.636 0.654 0.716 0.820 0.835 0.877 + 0.897 0.964 1.006 1.016 1.055 1.059 1.085 1.120 + 1.131 1.138 1.156 1.190 1.205 1.218 1.250 1.270 + 1.310 1.329 1.373 1.391 1.419 1.432 1.464 1.521 + 1.551 1.590 1.600 1.638 1.695 1.734 1.810 1.870 + 2.250 2.295 2.303 2.314 2.432 2.440 2.478 2.524 + 2.579 2.633 2.656 2.778 2.798 2.816 2.835 2.846 + 2.894 2.927 2.950 2.975 3.012 3.021 3.077 3.085 + 3.104 3.120 3.142 3.171 3.222 3.245 3.258 3.291 + 3.304 3.334 3.393 3.424 3.436 3.455 3.482 3.503 + 3.514 3.533 3.577 3.593 3.617 3.661 3.725 3.749 + 3.782 3.789 3.813 3.826 3.856 3.868 3.905 3.955 + 3.976 3.997 4.000 4.024 4.048 4.058 4.074 4.126 + 4.131 4.195 4.226 4.242 4.270 4.284 4.324 4.342 + 4.401 4.448 4.477 4.650 4.705 4.754 4.805 4.809 + 4.826 4.829 4.870 4.984 5.002 5.023 5.108 5.149 + 5.237 5.276 5.294 5.308 5.341 5.383 5.403 5.466 + 5.474 5.538 5.676 5.713 5.796 5.831 5.856 5.912 + 5.977 6.125 6.153 6.721 11.713 13.090 13.406 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.570 -0.528 + -0.477 -0.440 -0.425 -0.393 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.166 0.180 0.230 + 0.247 0.295 0.313 0.353 0.367 0.372 0.458 0.460 + 0.480 0.501 0.504 0.509 0.526 0.534 0.555 0.571 + 0.590 0.623 0.636 0.654 0.716 0.820 0.835 0.877 + 0.897 0.964 1.006 1.016 1.055 1.059 1.085 1.120 + 1.131 1.138 1.156 1.190 1.205 1.218 1.250 1.270 + 1.310 1.329 1.373 1.391 1.419 1.432 1.464 1.521 + 1.551 1.590 1.600 1.638 1.695 1.734 1.810 1.870 + 2.250 2.295 2.303 2.314 2.432 2.440 2.478 2.524 + 2.579 2.633 2.656 2.778 2.798 2.816 2.835 2.846 + 2.894 2.927 2.950 2.975 3.012 3.021 3.077 3.085 + 3.104 3.120 3.142 3.171 3.222 3.245 3.258 3.291 + 3.304 3.334 3.393 3.424 3.436 3.455 3.482 3.503 + 3.514 3.533 3.577 3.593 3.617 3.661 3.725 3.749 + 3.782 3.789 3.813 3.826 3.856 3.868 3.905 3.955 + 3.976 3.997 4.000 4.024 4.048 4.058 4.074 4.126 + 4.131 4.195 4.226 4.242 4.270 4.284 4.324 4.342 + 4.401 4.448 4.477 4.650 4.705 4.754 4.805 4.809 + 4.826 4.829 4.870 4.984 5.002 5.023 5.108 5.149 + 5.237 5.276 5.294 5.308 5.341 5.383 5.403 5.466 + 5.474 5.538 5.676 5.713 5.796 5.831 5.856 5.912 + 5.977 6.125 6.153 6.721 11.713 13.090 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281886 0.000000 + 2 C -0.137630 0.000000 + 3 N -0.431033 0.000000 + 4 H 0.087682 0.000000 + 5 H 0.106882 0.000000 + 6 H 0.098483 0.000000 + 7 H 0.103247 0.000000 + 8 H 0.096998 0.000000 + 9 H 0.177775 0.000000 + 10 H 0.179481 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6637 Y 0.8357 Z 0.6634 + Tot 1.2565 + Quadrupole Moments (Debye-Ang) + XX -19.1386 XY -0.1955 YY -21.9704 + XZ -0.2679 YZ -1.7143 ZZ -20.1506 + Octopole Moments (Debye-Ang^2) + XXX -14.9030 XXY 1.8864 XYY -1.9742 + YYY 7.2864 XXZ 0.3357 XYZ 2.0458 + YYZ 2.2113 XZZ -4.1284 YZZ 1.3821 + ZZZ 2.2636 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.6289 XXXY -0.8121 XXYY -39.8616 + XYYY -5.7073 YYYY -62.6966 XXXZ 10.0860 + XXYZ -3.6915 XYYZ 0.8819 YYYZ -5.7940 + XXZZ -35.8318 XYZZ -1.2547 YYZZ -16.7340 + XZZZ 5.4487 YZZZ -3.1307 ZZZZ -41.6287 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004270 0.0003325 -0.0024718 0.0000634 0.0000606 -0.0000228 + 2 0.0004534 -0.0027401 0.0029441 -0.0001116 -0.0001089 -0.0000264 + 3 -0.0001578 -0.0027748 0.0039026 0.0000645 0.0000038 0.0000782 + 7 8 9 10 + 1 -0.0001663 0.0001852 0.0009327 0.0015134 + 2 0.0010018 0.0003550 -0.0006894 -0.0010778 + 3 0.0014163 0.0002486 -0.0006263 -0.0021552 + Max gradient component = 3.903E-03 + RMS gradient = 1.401E-03 + Gradient time: CPU 5.87 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3344173365 -0.2119304164 -0.2255821901 + 2 C 0.0028203571 0.4068084183 0.1709129831 + 3 N -1.1027489829 -0.5239858263 -0.0446781331 + 4 H 2.1567316038 0.4871192801 -0.0716338857 + 5 H 1.3137559013 -0.5099408508 -1.2726373807 + 6 H 1.5277627190 -1.1046757949 0.3698228212 + 7 H -0.1684030417 1.3151420648 -0.4098905351 + 8 H 0.0535818666 0.7360348158 1.2137464537 + 9 H -1.4390569213 -0.9361102059 0.8109448426 + 10 H -1.8748639853 -0.1100639519 -0.5406472353 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149790998 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012661 0.045029 0.072481 0.080524 0.083038 0.084081 + 0.111385 0.134568 0.159435 0.159991 0.160000 0.163108 + 0.165260 0.230425 0.323771 0.341790 0.347062 0.348084 + 0.348499 0.349865 0.377672 0.461188 0.463464 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00009985 + Step Taken. Stepsize is 0.079307 + + Maximum Tolerance Cnvgd? + Gradient 0.001221 0.000300 NO + Displacement 0.041482 0.001200 NO + Energy change -0.000073 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.067709 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3371050664 -0.2111432427 -0.2261772394 + 2 C 0.0029495124 0.4038551406 0.1742248346 + 3 N -1.1000157633 -0.5330559953 -0.0442643680 + 4 H 2.1567800217 0.4910420937 -0.0727817233 + 5 H 1.3130271553 -0.5042747528 -1.2745575751 + 6 H 1.5350386051 -1.1059709404 0.3643675819 + 7 H -0.1709335885 1.3087487887 -0.4105942969 + 8 H 0.0525476416 0.7274750635 1.2173800489 + 9 H -1.4559073517 -0.9151184880 0.8187971873 + 10 H -1.8665944459 -0.1131601345 -0.5460367094 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8575971033 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522667 + N ( 3) 2.465011 1.463582 + H ( 4) 1.090166 2.169700 3.414134 + H ( 5) 1.088856 2.154060 2.708731 1.773933 + H ( 6) 1.090247 2.159404 2.727402 1.768647 1.759944 + H ( 7) 2.149014 1.091367 2.095146 2.490183 2.497124 3.056432 + H ( 8) 2.148243 1.093326 2.123461 2.479559 3.052175 2.507376 + H ( 9) 3.064061 2.069644 1.008715 3.977903 3.495415 3.031285 + H ( 10) 3.221118 2.069124 1.007835 4.095921 3.285378 3.658636 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743021 + H ( 9) 2.847481 2.265484 + H ( 10) 2.217078 2.738506 1.635412 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0842983106 3.49E-02 + 2 -134.9338016585 1.34E-02 + 3 -135.0970965548 4.03E-03 + 4 -135.1182543827 2.96E-03 + 5 -135.1495766701 2.72E-04 + 6 -135.1498379427 6.58E-05 + 7 -135.1498558327 1.40E-05 + 8 -135.1498566839 1.98E-06 + 9 -135.1498567011 8.29E-07 + 10 -135.1498567041 2.17E-07 + 11 -135.1498567043 3.34E-08 + 12 -135.1498567041 4.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 25.92 s + SCF energy in the final basis set = -135.1498567041 + Total energy in the final basis set = -135.1498567041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.166 0.180 0.229 + 0.246 0.295 0.313 0.352 0.366 0.372 0.457 0.460 + 0.481 0.499 0.504 0.509 0.523 0.533 0.555 0.570 + 0.591 0.623 0.635 0.652 0.716 0.820 0.835 0.880 + 0.896 0.965 1.007 1.016 1.056 1.059 1.085 1.118 + 1.131 1.137 1.156 1.187 1.205 1.216 1.250 1.271 + 1.308 1.328 1.371 1.387 1.418 1.431 1.464 1.524 + 1.552 1.591 1.602 1.637 1.693 1.733 1.809 1.869 + 2.246 2.294 2.303 2.312 2.429 2.441 2.472 2.523 + 2.579 2.635 2.655 2.780 2.797 2.817 2.836 2.844 + 2.896 2.926 2.950 2.978 3.011 3.020 3.079 3.086 + 3.102 3.122 3.143 3.170 3.214 3.244 3.258 3.292 + 3.306 3.333 3.388 3.424 3.436 3.453 3.481 3.503 + 3.508 3.528 3.579 3.590 3.621 3.663 3.721 3.744 + 3.780 3.789 3.813 3.823 3.858 3.867 3.903 3.955 + 3.977 3.997 4.001 4.020 4.045 4.057 4.072 4.122 + 4.132 4.192 4.229 4.240 4.253 4.284 4.322 4.346 + 4.412 4.442 4.480 4.646 4.712 4.757 4.806 4.810 + 4.827 4.830 4.862 4.981 4.999 5.021 5.117 5.147 + 5.241 5.279 5.293 5.307 5.342 5.383 5.400 5.465 + 5.476 5.541 5.667 5.710 5.796 5.832 5.851 5.907 + 5.962 6.118 6.152 6.724 11.703 13.068 13.394 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.166 0.180 0.229 + 0.246 0.295 0.313 0.352 0.366 0.372 0.457 0.460 + 0.481 0.499 0.504 0.509 0.523 0.533 0.555 0.570 + 0.591 0.623 0.635 0.652 0.716 0.820 0.835 0.880 + 0.896 0.965 1.007 1.016 1.056 1.059 1.085 1.118 + 1.131 1.137 1.156 1.187 1.205 1.216 1.250 1.271 + 1.308 1.328 1.371 1.387 1.418 1.431 1.464 1.524 + 1.552 1.591 1.602 1.637 1.693 1.733 1.809 1.869 + 2.246 2.294 2.303 2.312 2.429 2.441 2.472 2.523 + 2.579 2.635 2.655 2.780 2.797 2.817 2.836 2.844 + 2.896 2.926 2.950 2.978 3.011 3.020 3.079 3.086 + 3.102 3.122 3.143 3.170 3.214 3.244 3.258 3.292 + 3.306 3.333 3.388 3.424 3.436 3.453 3.481 3.503 + 3.508 3.528 3.579 3.590 3.621 3.663 3.721 3.744 + 3.780 3.789 3.813 3.823 3.858 3.867 3.903 3.955 + 3.977 3.997 4.001 4.020 4.045 4.057 4.072 4.122 + 4.132 4.192 4.229 4.240 4.253 4.284 4.322 4.346 + 4.412 4.442 4.480 4.646 4.712 4.757 4.806 4.810 + 4.827 4.830 4.862 4.981 4.999 5.021 5.117 5.147 + 5.241 5.279 5.293 5.307 5.342 5.383 5.400 5.465 + 5.476 5.541 5.667 5.710 5.796 5.832 5.851 5.907 + 5.962 6.118 6.152 6.724 11.703 13.068 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281909 0.000000 + 2 C -0.139484 0.000000 + 3 N -0.426925 0.000000 + 4 H 0.087682 0.000000 + 5 H 0.106785 0.000000 + 6 H 0.099114 0.000000 + 7 H 0.102920 0.000000 + 8 H 0.097957 0.000000 + 9 H 0.176116 0.000000 + 10 H 0.177743 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6711 Y 0.8846 Z 0.6678 + Tot 1.2957 + Quadrupole Moments (Debye-Ang) + XX -19.1194 XY -0.2491 YY -22.0940 + XZ -0.2943 YZ -1.6835 ZZ -20.0947 + Octopole Moments (Debye-Ang^2) + XXX -14.9918 XXY 1.9702 XYY -1.8562 + YYY 7.6063 XXZ 0.4376 XYZ 2.0197 + YYZ 2.1517 XZZ -4.2211 YZZ 1.4578 + ZZZ 2.2630 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.9730 XXXY -0.9902 XXYY -39.9979 + XYYY -6.0804 YYYY -62.9847 XXXZ 9.9526 + XXYZ -3.6995 XYYZ 0.9796 YYYZ -5.7303 + XXZZ -35.7847 XYZZ -1.2867 YYZZ -16.7977 + XZZZ 5.5084 YZZZ -3.1199 ZZZZ -41.6386 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004144 -0.0004512 -0.0011903 -0.0000133 -0.0000920 0.0000759 + 2 -0.0000078 -0.0009852 0.0021239 -0.0000257 -0.0000421 -0.0001096 + 3 -0.0002129 -0.0011843 0.0025254 0.0000444 -0.0000210 -0.0000195 + 7 8 9 10 + 1 -0.0003109 0.0002625 0.0003094 0.0009955 + 2 0.0004011 -0.0002553 -0.0003962 -0.0007031 + 3 0.0007368 -0.0000766 -0.0002003 -0.0015920 + Max gradient component = 2.525E-03 + RMS gradient = 8.243E-04 + Gradient time: CPU 5.96 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3371050664 -0.2111432427 -0.2261772394 + 2 C 0.0029495124 0.4038551406 0.1742248346 + 3 N -1.1000157633 -0.5330559953 -0.0442643680 + 4 H 2.1567800217 0.4910420937 -0.0727817233 + 5 H 1.3130271553 -0.5042747528 -1.2745575751 + 6 H 1.5350386051 -1.1059709404 0.3643675819 + 7 H -0.1709335885 1.3087487887 -0.4105942969 + 8 H 0.0525476416 0.7274750635 1.2173800489 + 9 H -1.4559073517 -0.9151184880 0.8187971873 + 10 H -1.8665944459 -0.1131601345 -0.5460367094 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149856704 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009435 0.045035 0.070883 0.078224 0.083287 0.084087 + 0.102951 0.134307 0.159501 0.159997 0.160069 0.163660 + 0.165596 0.230486 0.326412 0.341577 0.347083 0.348060 + 0.348380 0.349821 0.380849 0.461876 0.463182 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003229 + Step Taken. Stepsize is 0.045704 + + Maximum Tolerance Cnvgd? + Gradient 0.000949 0.000300 NO + Displacement 0.021746 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035621 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3385297266 -0.2107042999 -0.2268207906 + 2 C 0.0038938045 0.4018699824 0.1745271576 + 3 N -1.0982130976 -0.5396760963 -0.0450259767 + 4 H 2.1572953521 0.4923704423 -0.0728802400 + 5 H 1.3144453332 -0.5014257661 -1.2758569529 + 6 H 1.5370783107 -1.1064550759 0.3617858171 + 7 H -0.1736989838 1.3063920962 -0.4096131108 + 8 H 0.0510119221 0.7232560419 1.2181907993 + 9 H -1.4635960398 -0.9029838688 0.8229386385 + 10 H -1.8627494748 -0.1142459228 -0.5468876009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8303034705 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522360 + N ( 3) 2.465560 1.466067 + H ( 4) 1.090133 2.169456 3.415294 + H ( 5) 1.088842 2.153393 2.708750 1.773466 + H ( 6) 1.090068 2.158881 2.726077 1.769137 1.759972 + H ( 7) 2.149844 1.091292 2.096573 2.491898 2.496629 3.056738 + H ( 8) 2.148963 1.093043 2.124013 2.481250 3.052275 2.507921 + H ( 9) 3.071344 2.067996 1.009386 3.982507 3.504812 3.042714 + H ( 10) 3.218685 2.066681 1.008648 4.093095 3.282662 3.656364 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743642 + H ( 9) 2.839782 2.257192 + H ( 10) 2.211323 2.734848 1.630293 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.33E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0818946818 3.48E-02 + 2 -134.9335115976 1.34E-02 + 3 -135.0970784524 4.03E-03 + 4 -135.1182262080 2.96E-03 + 5 -135.1495914053 2.74E-04 + 6 -135.1498576303 6.62E-05 + 7 -135.1498757306 1.40E-05 + 8 -135.1498765906 1.99E-06 + 9 -135.1498766079 8.40E-07 + 10 -135.1498766110 2.15E-07 + 11 -135.1498766112 3.33E-08 + 12 -135.1498766109 4.94E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.61 s + SCF energy in the final basis set = -135.1498766109 + Total energy in the final basis set = -135.1498766109 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.181 0.229 + 0.246 0.295 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.652 0.716 0.819 0.836 0.881 + 0.896 0.966 1.007 1.016 1.054 1.060 1.086 1.116 + 1.130 1.137 1.156 1.185 1.204 1.215 1.250 1.272 + 1.307 1.327 1.370 1.385 1.418 1.430 1.464 1.526 + 1.552 1.592 1.602 1.636 1.692 1.731 1.809 1.867 + 2.242 2.293 2.302 2.311 2.427 2.442 2.469 2.523 + 2.579 2.637 2.654 2.781 2.796 2.817 2.835 2.842 + 2.896 2.925 2.949 2.980 3.010 3.019 3.080 3.085 + 3.101 3.123 3.145 3.169 3.209 3.245 3.258 3.294 + 3.308 3.332 3.384 3.424 3.435 3.451 3.481 3.502 + 3.504 3.524 3.581 3.587 3.622 3.664 3.719 3.740 + 3.779 3.789 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.002 4.018 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.242 4.284 4.320 4.349 + 4.419 4.440 4.481 4.642 4.715 4.760 4.807 4.811 + 4.827 4.831 4.857 4.979 4.997 5.020 5.122 5.146 + 5.244 5.280 5.292 5.307 5.342 5.382 5.399 5.465 + 5.478 5.545 5.661 5.707 5.797 5.833 5.849 5.904 + 5.950 6.113 6.151 6.727 11.692 13.045 13.393 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.569 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.181 0.229 + 0.246 0.295 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.652 0.716 0.819 0.836 0.881 + 0.896 0.966 1.007 1.016 1.054 1.060 1.086 1.116 + 1.130 1.137 1.156 1.185 1.204 1.215 1.250 1.272 + 1.307 1.327 1.370 1.385 1.418 1.430 1.464 1.526 + 1.552 1.592 1.602 1.636 1.692 1.731 1.809 1.867 + 2.242 2.293 2.302 2.311 2.427 2.442 2.469 2.523 + 2.579 2.637 2.654 2.781 2.796 2.817 2.835 2.842 + 2.896 2.925 2.949 2.980 3.010 3.019 3.080 3.085 + 3.101 3.123 3.145 3.169 3.209 3.245 3.258 3.294 + 3.308 3.332 3.384 3.424 3.435 3.451 3.481 3.502 + 3.504 3.524 3.581 3.587 3.622 3.664 3.719 3.740 + 3.779 3.789 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.002 4.018 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.242 4.284 4.320 4.349 + 4.419 4.440 4.481 4.642 4.715 4.760 4.807 4.811 + 4.827 4.831 4.857 4.979 4.997 5.020 5.122 5.146 + 5.244 5.280 5.292 5.307 5.342 5.382 5.399 5.465 + 5.478 5.545 5.661 5.707 5.797 5.833 5.849 5.904 + 5.950 6.113 6.151 6.727 11.692 13.045 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281807 0.000000 + 2 C -0.140628 0.000000 + 3 N -0.424431 0.000000 + 4 H 0.087782 0.000000 + 5 H 0.106868 0.000000 + 6 H 0.099553 0.000000 + 7 H 0.102759 0.000000 + 8 H 0.098296 0.000000 + 9 H 0.175033 0.000000 + 10 H 0.176576 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6696 Y 0.9182 Z 0.6742 + Tot 1.3214 + Quadrupole Moments (Debye-Ang) + XX -19.1040 XY -0.2951 YY -22.1658 + XZ -0.3201 YZ -1.6649 ZZ -20.0744 + Octopole Moments (Debye-Ang^2) + XXX -15.0271 XXY 2.0513 XYY -1.7832 + YYY 7.8317 XXZ 0.5102 XYZ 2.0051 + YYZ 2.1370 XZZ -4.2574 YZZ 1.5097 + ZZZ 2.2967 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0730 XXXY -1.1541 XXYY -40.1016 + XYYY -6.3342 YYYY -63.2043 XXXZ 9.8398 + XXYZ -3.6974 XYYZ 1.0311 YYYZ -5.6962 + XXZZ -35.7600 XYZZ -1.3274 YYZZ -16.8467 + XZZZ 5.5145 YZZZ -3.1159 ZZZZ -41.6307 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004771 0.0001738 -0.0007824 -0.0000324 -0.0001073 0.0000317 + 2 -0.0001863 -0.0003483 0.0011379 -0.0000011 0.0000155 -0.0000681 + 3 -0.0001135 -0.0009351 0.0017393 -0.0000028 -0.0000183 -0.0000583 + 7 8 9 10 + 1 -0.0005317 0.0001271 0.0000001 0.0006439 + 2 0.0002788 -0.0003099 -0.0001198 -0.0003988 + 3 0.0006896 -0.0000919 0.0000082 -0.0012171 + Max gradient component = 1.739E-03 + RMS gradient = 5.562E-04 + Gradient time: CPU 5.96 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3385297266 -0.2107042999 -0.2268207906 + 2 C 0.0038938045 0.4018699824 0.1745271576 + 3 N -1.0982130976 -0.5396760963 -0.0450259767 + 4 H 2.1572953521 0.4923704423 -0.0728802400 + 5 H 1.3144453332 -0.5014257661 -1.2758569529 + 6 H 1.5370783107 -1.1064550759 0.3617858171 + 7 H -0.1736989838 1.3063920962 -0.4096131108 + 8 H 0.0510119221 0.7232560419 1.2181907993 + 9 H -1.4635960398 -0.9029838688 0.8229386385 + 10 H -1.8627494748 -0.1142459228 -0.5468876009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149876611 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009535 0.045003 0.059673 0.074932 0.083128 0.084084 + 0.102781 0.134623 0.159585 0.160001 0.160266 0.161802 + 0.165462 0.231118 0.327975 0.342750 0.347139 0.347889 + 0.348236 0.349763 0.362420 0.461366 0.464542 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000531 + Step Taken. Stepsize is 0.011669 + + Maximum Tolerance Cnvgd? + Gradient 0.000478 0.000300 NO + Displacement 0.006632 0.001200 NO + Energy change -0.000020 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008295 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3385362387 -0.2105676447 -0.2271179150 + 2 C 0.0043966639 0.4014226457 0.1737429363 + 3 N -1.0976438834 -0.5417069902 -0.0457067466 + 4 H 2.1575811433 0.4920228175 -0.0724222865 + 5 H 1.3156764273 -0.5009924867 -1.2762722191 + 6 H 1.5362013575 -1.1065103000 0.3614133876 + 7 H -0.1745817196 1.3068683377 -0.4086505244 + 8 H 0.0503181856 0.7229766043 1.2176383166 + 9 H -1.4639757521 -0.9006357790 0.8237840251 + 10 H -1.8625118081 -0.1144796717 -0.5460512335 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8273917738 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521562 + N ( 3) 2.465266 1.467019 + H ( 4) 1.090137 2.169103 3.415524 + H ( 5) 1.088850 2.153219 2.709255 1.773172 + H ( 6) 1.090025 2.157663 2.724315 1.769077 1.759914 + H ( 7) 2.150603 1.091351 2.097857 2.493192 2.498399 3.056824 + H ( 8) 2.149030 1.093263 2.124449 2.481563 3.052674 2.507587 + H ( 9) 3.071590 2.067372 1.009477 3.982255 3.506625 3.042570 + H ( 10) 3.218332 2.066303 1.008906 4.093082 3.283823 3.654979 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742505 + H ( 9) 2.838046 2.254845 + H ( 10) 2.210931 2.733286 1.628902 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0815609726 3.48E-02 + 2 -134.9334310906 1.34E-02 + 3 -135.0970555349 4.03E-03 + 4 -135.1182087716 2.96E-03 + 5 -135.1495935141 2.75E-04 + 6 -135.1498607400 6.64E-05 + 7 -135.1498789247 1.41E-05 + 8 -135.1498797883 2.00E-06 + 9 -135.1498798056 8.43E-07 + 10 -135.1498798087 2.15E-07 + 11 -135.1498798089 3.33E-08 + 12 -135.1498798087 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.78 s + SCF energy in the final basis set = -135.1498798087 + Total energy in the final basis set = -135.1498798087 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.651 0.716 0.819 0.836 0.882 + 0.896 0.966 1.006 1.016 1.054 1.061 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.307 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.636 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.796 2.817 2.835 2.841 + 2.896 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.169 3.208 3.245 3.259 3.294 + 3.308 3.332 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.003 4.017 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.856 4.978 4.997 5.019 5.123 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.833 5.848 5.903 + 5.947 6.111 6.150 6.728 11.688 13.036 13.395 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.533 0.555 0.570 + 0.591 0.623 0.634 0.651 0.716 0.819 0.836 0.882 + 0.896 0.966 1.006 1.016 1.054 1.061 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.307 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.636 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.796 2.817 2.835 2.841 + 2.896 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.169 3.208 3.245 3.259 3.294 + 3.308 3.332 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.858 3.867 3.901 3.955 + 3.978 3.997 4.003 4.017 4.043 4.057 4.072 4.119 + 4.133 4.190 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.856 4.978 4.997 5.019 5.123 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.833 5.848 5.903 + 5.947 6.111 6.150 6.728 11.688 13.036 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281715 0.000000 + 2 C -0.140907 0.000000 + 3 N -0.423855 0.000000 + 4 H 0.087822 0.000000 + 5 H 0.106953 0.000000 + 6 H 0.099653 0.000000 + 7 H 0.102752 0.000000 + 8 H 0.098254 0.000000 + 9 H 0.174768 0.000000 + 10 H 0.176275 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6672 Y 0.9272 Z 0.6777 + Tot 1.3282 + Quadrupole Moments (Debye-Ang) + XX -19.0986 XY -0.3098 YY -22.1802 + XZ -0.3304 YZ -1.6607 ZZ -20.0757 + Octopole Moments (Debye-Ang^2) + XXX -15.0254 XXY 2.0787 XYY -1.7662 + YYY 7.8965 XXZ 0.5309 XYZ 2.0031 + YYZ 2.1451 XZZ -4.2569 YZZ 1.5225 + ZZZ 2.3220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0151 XXXY -1.2155 XXYY -40.1306 + XYYY -6.4049 YYYY -63.2807 XXXZ 9.8018 + XXYZ -3.6922 XYYZ 1.0374 YYYZ -5.6916 + XXZZ -35.7488 XYZZ -1.3450 YYZZ -16.8630 + XZZZ 5.5005 YZZZ -3.1175 ZZZZ -41.6222 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001759 0.0007689 -0.0008099 -0.0000141 -0.0000587 -0.0000070 + 2 -0.0001223 -0.0004589 0.0006720 -0.0000182 0.0000201 -0.0000354 + 3 -0.0000314 -0.0012284 0.0016237 -0.0000216 -0.0000202 -0.0000506 + 7 8 9 10 + 1 -0.0005907 0.0000344 -0.0000340 0.0005350 + 2 0.0003996 -0.0001514 0.0000048 -0.0003103 + 3 0.0008636 -0.0000115 0.0000063 -0.0011299 + Max gradient component = 1.624E-03 + RMS gradient = 5.492E-04 + Gradient time: CPU 5.90 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3385362387 -0.2105676447 -0.2271179150 + 2 C 0.0043966639 0.4014226457 0.1737429363 + 3 N -1.0976438834 -0.5417069902 -0.0457067466 + 4 H 2.1575811433 0.4920228175 -0.0724222865 + 5 H 1.3156764273 -0.5009924867 -1.2762722191 + 6 H 1.5362013575 -1.1065103000 0.3614133876 + 7 H -0.1745817196 1.3068683377 -0.4086505244 + 8 H 0.0503181856 0.7229766043 1.2176383166 + 9 H -1.4639757521 -0.9006357790 0.8237840251 + 10 H -1.8625118081 -0.1144796717 -0.5460512335 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149879809 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010716 0.042709 0.048558 0.074348 0.082924 0.084083 + 0.104955 0.134468 0.157363 0.159643 0.160002 0.161024 + 0.165336 0.229914 0.317648 0.341560 0.346796 0.347720 + 0.348191 0.349822 0.353279 0.461227 0.463219 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003900 + + Maximum Tolerance Cnvgd? + Gradient 0.000109 0.000300 YES + Displacement 0.001626 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004087 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8301225684 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521205 + N ( 3) 2.465031 1.467095 + H ( 4) 1.090151 2.169014 3.415488 + H ( 5) 1.088859 2.153283 2.709631 1.773109 + H ( 6) 1.090042 2.157110 2.723529 1.768950 1.759859 + H ( 7) 2.150896 1.091399 2.098343 2.493706 2.499483 3.056842 + H ( 8) 2.148885 1.093412 2.124599 2.481350 3.052844 2.507307 + H ( 9) 3.070662 2.067286 1.009451 3.981438 3.506330 3.040746 + H ( 10) 3.218515 2.066393 1.008915 4.093543 3.284977 3.654540 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741745 + H ( 9) 2.838345 2.254889 + H ( 10) 2.211589 2.732981 1.628968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817671796 3.48E-02 + 2 -134.9334307821 1.34E-02 + 3 -135.0970451733 4.03E-03 + 4 -135.1182047821 2.96E-03 + 5 -135.1495941702 2.74E-04 + 6 -135.1498611064 6.64E-05 + 7 -135.1498793017 1.41E-05 + 8 -135.1498801660 2.00E-06 + 9 -135.1498801833 8.43E-07 + 10 -135.1498801864 2.15E-07 + 11 -135.1498801866 3.33E-08 + 12 -135.1498801864 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.92 s wall 25.93 s + SCF energy in the final basis set = -135.1498801864 + Total energy in the final basis set = -135.1498801864 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281687 0.000000 + 2 C -0.140888 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.087829 0.000000 + 5 H 0.106985 0.000000 + 6 H 0.099632 0.000000 + 7 H 0.102769 0.000000 + 8 H 0.098178 0.000000 + 9 H 0.174793 0.000000 + 10 H 0.176290 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6663 Y 0.9269 Z 0.6787 + Tot 1.3281 + Quadrupole Moments (Debye-Ang) + XX -19.0979 XY -0.3106 YY -22.1771 + XZ -0.3322 YZ -1.6613 ZZ -20.0795 + Octopole Moments (Debye-Ang^2) + XXX -15.0188 XXY 2.0810 XYY -1.7681 + YYY 7.8973 XXZ 0.5319 XYZ 2.0048 + YYZ 2.1522 XZZ -4.2511 YZZ 1.5213 + ZZZ 2.3314 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.9693 XXXY -1.2237 XXYY -40.1308 + XYYY -6.4045 YYYY -63.2882 XXXZ 9.7992 + XXYZ -3.6894 XYYZ 1.0330 YYYZ -5.6936 + XXZZ -35.7465 XYZZ -1.3479 YYZZ -16.8641 + XZZZ 5.4925 YZZZ -3.1187 ZZZZ -41.6184 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000053 0.0009465 -0.0008664 0.0000066 -0.0000293 -0.0000169 + 2 -0.0000471 -0.0006359 0.0005958 -0.0000336 0.0000095 -0.0000298 + 3 -0.0000070 -0.0014276 0.0016712 -0.0000201 -0.0000212 -0.0000386 + 7 8 9 10 + 1 -0.0005841 0.0000146 -0.0000130 0.0005369 + 2 0.0004892 -0.0000564 0.0000170 -0.0003085 + 3 0.0009691 0.0000228 -0.0000076 -0.0011409 + Max gradient component = 1.671E-03 + RMS gradient = 5.903E-04 + Gradient time: CPU 5.95 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149880186 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 -10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010295 0.037664 0.051230 0.074124 0.082534 0.084056 + 0.102307 0.134570 0.156484 0.159619 0.160026 0.161223 + 0.165247 0.229265 0.315761 0.339967 0.346968 0.347960 + 0.348304 0.349813 0.360802 0.461540 0.463522 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001076 + + Maximum Tolerance Cnvgd? + Gradient 0.000024 0.000300 YES + Displacement 0.000639 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521205 + N ( 3) 2.465031 1.467095 + H ( 4) 1.090151 2.169014 3.415488 + H ( 5) 1.088859 2.153283 2.709631 1.773109 + H ( 6) 1.090042 2.157110 2.723529 1.768950 1.759859 + H ( 7) 2.150896 1.091399 2.098343 2.493706 2.499483 3.056842 + H ( 8) 2.148885 1.093412 2.124599 2.481350 3.052844 2.507307 + H ( 9) 3.070662 2.067286 1.009451 3.981438 3.506330 3.040746 + H ( 10) 3.218515 2.066393 1.008915 4.093543 3.284977 3.654540 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741745 + H ( 9) 2.838345 2.254889 + H ( 10) 2.211589 2.732981 1.628968 + + Final energy is -135.149880186373 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091399 +H 1 1.093412 2 105.728256 +N 1 1.467095 2 109.320724 3 -119.923392 0 +H 4 1.008915 1 111.806773 2 10.000006 0 +H 4 1.009451 1 111.848911 2 130.778948 0 +C 1 1.521205 2 109.733336 3 117.947719 0 +H 7 1.088859 1 110.072171 2 62.295423 0 +H 7 1.090042 1 110.305602 2 -178.946986 0 +H 7 1.090151 1 111.250586 2 -58.538206 0 +$end + +PES scan, value: -10.0000 energy: -135.1498801864 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521205 + N ( 3) 2.465031 1.467095 + H ( 4) 1.090151 2.169014 3.415488 + H ( 5) 1.088859 2.153283 2.709631 1.773109 + H ( 6) 1.090042 2.157110 2.723529 1.768950 1.759859 + H ( 7) 2.150896 1.091399 2.098343 2.493706 2.499483 3.056842 + H ( 8) 2.148885 1.093412 2.124599 2.481350 3.052844 2.507307 + H ( 9) 3.070662 2.067286 1.009451 3.981438 3.506330 3.040746 + H ( 10) 3.218515 2.066393 1.008915 4.093543 3.284977 3.654540 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741745 + H ( 9) 2.838345 2.254889 + H ( 10) 2.211589 2.732981 1.628968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000017 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0817671779 3.48E-02 + 2 -134.9334307804 1.34E-02 + 3 -135.0970451716 4.03E-03 + 4 -135.1182047804 2.96E-03 + 5 -135.1495941685 2.74E-04 + 6 -135.1498611047 6.64E-05 + 7 -135.1498793000 1.41E-05 + 8 -135.1498801643 2.00E-06 + 9 -135.1498801816 8.43E-07 + 10 -135.1498801847 2.15E-07 + 11 -135.1498801849 3.33E-08 + 12 -135.1498801847 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.66 s wall 24.03 s + SCF energy in the final basis set = -135.1498801847 + Total energy in the final basis set = -135.1498801847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.514 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.477 -0.439 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.181 0.229 + 0.246 0.294 0.313 0.352 0.366 0.371 0.456 0.460 + 0.482 0.497 0.504 0.509 0.522 0.532 0.555 0.570 + 0.591 0.622 0.634 0.651 0.716 0.820 0.835 0.882 + 0.896 0.966 1.006 1.016 1.053 1.060 1.086 1.116 + 1.130 1.137 1.157 1.185 1.204 1.214 1.250 1.272 + 1.308 1.327 1.370 1.384 1.418 1.430 1.464 1.527 + 1.552 1.592 1.602 1.637 1.692 1.731 1.810 1.866 + 2.241 2.293 2.302 2.310 2.427 2.442 2.469 2.524 + 2.578 2.638 2.654 2.782 2.797 2.817 2.835 2.841 + 2.895 2.925 2.949 2.981 3.010 3.019 3.080 3.085 + 3.100 3.123 3.145 3.170 3.208 3.246 3.259 3.294 + 3.308 3.333 3.383 3.424 3.435 3.451 3.481 3.503 + 3.504 3.524 3.581 3.586 3.622 3.664 3.718 3.739 + 3.779 3.790 3.813 3.821 3.857 3.867 3.901 3.955 + 3.978 3.997 4.003 4.018 4.043 4.057 4.072 4.119 + 4.133 4.191 4.231 4.239 4.240 4.284 4.319 4.350 + 4.421 4.439 4.481 4.640 4.716 4.760 4.806 4.811 + 4.827 4.831 4.857 4.979 4.997 5.019 5.122 5.146 + 5.245 5.280 5.293 5.308 5.342 5.382 5.399 5.465 + 5.478 5.546 5.660 5.706 5.798 5.834 5.849 5.903 + 5.947 6.111 6.150 6.728 11.687 13.035 13.396 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281687 0.000000 + 2 C -0.140888 0.000000 + 3 N -0.423900 0.000000 + 4 H 0.087829 0.000000 + 5 H 0.106985 0.000000 + 6 H 0.099632 0.000000 + 7 H 0.102769 0.000000 + 8 H 0.098178 0.000000 + 9 H 0.174793 0.000000 + 10 H 0.176290 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6663 Y 0.9269 Z 0.6787 + Tot 1.3281 + Quadrupole Moments (Debye-Ang) + XX -19.0979 XY -0.3106 YY -22.1771 + XZ -0.3322 YZ -1.6613 ZZ -20.0795 + Octopole Moments (Debye-Ang^2) + XXX -15.0188 XXY 2.0810 XYY -1.7681 + YYY 7.8973 XXZ 0.5319 XYZ 2.0048 + YYZ 2.1522 XZZ -4.2511 YZZ 1.5213 + ZZZ 2.3314 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.9693 XXXY -1.2237 XXYY -40.1308 + XYYY -6.4045 YYYY -63.2882 XXXZ 9.7992 + XXYZ -3.6894 XYYZ 1.0330 YYYZ -5.6936 + XXZZ -35.7465 XYZZ -1.3479 YYZZ -16.8641 + XZZZ 5.4925 YZZZ -3.1187 ZZZZ -41.6184 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000053 0.0009465 -0.0008664 0.0000066 -0.0000293 -0.0000169 + 2 -0.0000471 -0.0006359 0.0005958 -0.0000336 0.0000095 -0.0000298 + 3 -0.0000070 -0.0014276 0.0016712 -0.0000201 -0.0000212 -0.0000386 + 7 8 9 10 + 1 -0.0005841 0.0000146 -0.0000130 0.0005369 + 2 0.0004892 -0.0000564 0.0000170 -0.0003085 + 3 0.0009691 0.0000228 -0.0000076 -0.0011409 + Max gradient component = 1.671E-03 + RMS gradient = 5.903E-04 + Gradient time: CPU 5.89 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3383192619 -0.2105407597 -0.2271962393 + 2 C 0.0044618871 0.4014661376 0.1732260751 + 3 N -1.0976185838 -0.5417999226 -0.0459471545 + 4 H 2.1576777701 0.4916041700 -0.0720417337 + 5 H 1.3162204631 -0.5011538192 -1.2763238981 + 6 H 1.5353787783 -1.1064963488 0.3615503353 + 7 H -0.1746639886 1.3074967868 -0.4083010026 + 8 H 0.0502292520 0.7235006902 1.2171366604 + 9 H -1.4630260959 -0.9012406388 0.8236918100 + 10 H -1.8629818913 -0.1144387627 -0.5454371122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149880185 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -10.000 0.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055718 0.071977 0.079261 0.082931 + 0.084154 0.101162 0.134339 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218615 0.302508 0.344213 0.346515 + 0.347952 0.348078 0.349449 0.360901 0.460645 0.461547 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01608681 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01396679 + Step Taken. Stepsize is 0.171937 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171936 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180789 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3497269670 -0.2163445444 -0.2328016413 + 2 C 0.0164965245 0.3983904548 0.1654810632 + 3 N -1.1083505036 -0.5239130528 -0.0251047665 + 4 H 2.1702395470 0.4842529636 -0.0767478798 + 5 H 1.3286044933 -0.5074078129 -1.2818274325 + 6 H 1.5442024143 -1.1124292418 0.3566227384 + 7 H -0.2206863686 1.3209715700 -0.3672050967 + 8 H 0.0535192742 0.7260722375 1.2079917199 + 9 H -1.4791171732 -0.8854698142 0.8413840742 + 10 H -1.8506383218 -0.1357252271 -0.5874350384 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6718169671 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521194 + N ( 3) 2.485937 1.467054 + H ( 4) 1.090152 2.169022 3.430484 + H ( 5) 1.088861 2.153323 2.741965 1.773121 + H ( 6) 1.090050 2.157081 2.743739 1.768934 1.759844 + H ( 7) 2.201727 1.091406 2.075712 2.549704 2.565114 3.091957 + H ( 8) 2.155038 1.093423 2.105453 2.487878 3.057207 2.515363 + H ( 9) 3.099026 2.083747 1.009452 4.004611 3.540376 3.070336 + H ( 10) 3.220963 2.082872 1.008908 4.100321 3.275349 3.656520 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.705972 + H ( 9) 2.812956 2.253984 + H ( 10) 2.197091 2.755371 1.655799 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2574 shell pairs + There are 17668 function pairs ( 22132 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0767024341 3.47E-02 + 2 -134.9328283158 1.34E-02 + 3 -135.0959397694 4.02E-03 + 4 -135.1169538054 2.96E-03 + 5 -135.1482317186 2.72E-04 + 6 -135.1484940623 6.56E-05 + 7 -135.1485119257 1.39E-05 + 8 -135.1485127678 2.13E-06 + 9 -135.1485127867 9.02E-07 + 10 -135.1485127902 2.08E-07 + 11 -135.1485127904 3.28E-08 + 12 -135.1485127901 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.76 s wall 24.95 s + SCF energy in the final basis set = -135.1485127901 + Total energy in the final basis set = -135.1485127901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.569 -0.526 + -0.476 -0.444 -0.426 -0.391 -0.296 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.156 0.165 0.182 0.231 + 0.247 0.295 0.309 0.354 0.366 0.371 0.460 0.462 + 0.478 0.500 0.503 0.510 0.528 0.532 0.554 0.572 + 0.591 0.620 0.628 0.651 0.716 0.812 0.831 0.884 + 0.896 0.966 1.012 1.022 1.055 1.068 1.089 1.113 + 1.118 1.133 1.153 1.183 1.202 1.215 1.252 1.273 + 1.318 1.331 1.376 1.388 1.421 1.429 1.455 1.518 + 1.546 1.590 1.602 1.635 1.708 1.736 1.807 1.857 + 2.254 2.291 2.302 2.309 2.421 2.427 2.489 2.520 + 2.570 2.640 2.656 2.775 2.801 2.806 2.828 2.841 + 2.889 2.933 2.949 2.967 3.008 3.024 3.077 3.079 + 3.108 3.122 3.134 3.179 3.226 3.252 3.258 3.283 + 3.301 3.333 3.380 3.424 3.436 3.465 3.487 3.507 + 3.511 3.532 3.577 3.584 3.613 3.644 3.720 3.747 + 3.774 3.779 3.809 3.819 3.850 3.875 3.903 3.949 + 3.984 3.999 4.011 4.014 4.056 4.062 4.070 4.123 + 4.126 4.189 4.213 4.240 4.273 4.286 4.314 4.332 + 4.413 4.448 4.471 4.650 4.692 4.733 4.795 4.810 + 4.819 4.837 4.891 4.988 5.000 5.021 5.109 5.152 + 5.238 5.249 5.296 5.310 5.332 5.374 5.414 5.458 + 5.473 5.518 5.678 5.710 5.797 5.826 5.839 5.913 + 5.981 6.120 6.153 6.705 11.638 13.039 13.381 + + Beta MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.569 -0.526 + -0.476 -0.444 -0.426 -0.391 -0.296 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.156 0.165 0.182 0.231 + 0.247 0.295 0.309 0.354 0.366 0.371 0.460 0.462 + 0.478 0.500 0.503 0.510 0.528 0.532 0.554 0.572 + 0.591 0.620 0.628 0.651 0.716 0.812 0.831 0.884 + 0.896 0.966 1.012 1.022 1.055 1.068 1.089 1.113 + 1.118 1.133 1.153 1.183 1.202 1.215 1.252 1.273 + 1.318 1.331 1.376 1.388 1.421 1.429 1.455 1.518 + 1.546 1.590 1.602 1.635 1.708 1.736 1.807 1.857 + 2.254 2.291 2.302 2.309 2.421 2.427 2.489 2.520 + 2.570 2.640 2.656 2.775 2.801 2.806 2.828 2.841 + 2.889 2.933 2.949 2.967 3.008 3.024 3.077 3.079 + 3.108 3.122 3.134 3.179 3.226 3.252 3.258 3.283 + 3.301 3.333 3.380 3.424 3.436 3.465 3.487 3.507 + 3.511 3.532 3.577 3.584 3.613 3.644 3.720 3.747 + 3.774 3.779 3.809 3.819 3.850 3.875 3.903 3.949 + 3.984 3.999 4.011 4.014 4.056 4.062 4.070 4.123 + 4.126 4.189 4.213 4.240 4.273 4.286 4.314 4.332 + 4.413 4.448 4.471 4.650 4.692 4.733 4.795 4.810 + 4.819 4.837 4.891 4.988 5.000 5.021 5.109 5.152 + 5.238 5.249 5.296 5.310 5.332 5.374 5.414 5.458 + 5.473 5.518 5.678 5.710 5.797 5.826 5.839 5.913 + 5.981 6.120 6.153 6.705 11.638 13.039 13.381 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278518 0.000000 + 2 C -0.139615 0.000000 + 3 N -0.439130 0.000000 + 4 H 0.088574 0.000000 + 5 H 0.105227 0.000000 + 6 H 0.101052 0.000000 + 7 H 0.102859 0.000000 + 8 H 0.098855 0.000000 + 9 H 0.180015 0.000000 + 10 H 0.180681 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6347 Y 0.8712 Z 0.5969 + Tot 1.2322 + Quadrupole Moments (Debye-Ang) + XX -19.0715 XY -0.2993 YY -22.1330 + XZ -0.1828 YZ -1.5478 ZZ -19.9830 + Octopole Moments (Debye-Ang^2) + XXX -14.7973 XXY 1.8322 XYY -1.8944 + YYY 7.8127 XXZ 0.2989 XYZ 1.9387 + YYZ 2.1279 XZZ -4.5958 YZZ 1.3011 + ZZZ 2.1024 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.3116 XXXY -0.3302 XXYY -40.2874 + XYYY -6.1675 YYYY -62.6266 XXXZ 10.7112 + XXYZ -3.6503 XYYZ 1.2945 YYYZ -5.4178 + XXZZ -35.6745 XYZZ -1.0592 YYZZ -16.7786 + XZZZ 6.0975 YZZZ -3.0224 ZZZZ -41.5631 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024795 0.0113838 -0.0048049 0.0002352 -0.0004490 0.0007474 + 2 -0.0024149 -0.0039681 0.0054519 -0.0000753 0.0001548 -0.0003908 + 3 0.0026759 -0.0086605 0.0037960 0.0000760 0.0001405 -0.0002522 + 7 8 9 10 + 1 -0.0072909 -0.0028465 0.0008549 -0.0003096 + 2 0.0012865 0.0021760 -0.0022333 0.0000131 + 3 0.0059210 -0.0015582 0.0018484 -0.0039871 + Max gradient component = 1.138E-02 + RMS gradient = 3.821E-03 + Gradient time: CPU 5.87 s wall 6.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3497269670 -0.2163445444 -0.2328016413 + 2 C 0.0164965245 0.3983904548 0.1654810632 + 3 N -1.1083505036 -0.5239130528 -0.0251047665 + 4 H 2.1702395470 0.4842529636 -0.0767478798 + 5 H 1.3286044933 -0.5074078129 -1.2818274325 + 6 H 1.5442024143 -1.1124292418 0.3566227384 + 7 H -0.2206863686 1.3209715700 -0.3672050967 + 8 H 0.0535192742 0.7260722375 1.2079917199 + 9 H -1.4791171732 -0.8854698142 0.8413840742 + 10 H -1.8506383218 -0.1357252271 -0.5874350384 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148512790 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 -0.149 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.969807 0.045001 0.059065 0.072309 0.081458 0.083019 + 0.084154 0.120494 0.146337 0.160000 0.164346 0.224442 + 0.308402 0.344774 0.346551 0.347964 0.348158 0.349471 + 0.361621 0.460999 0.467453 1.035513 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001650 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00070379 + Step Taken. Stepsize is 0.071005 + + Maximum Tolerance Cnvgd? + Gradient 0.004413 0.000300 NO + Displacement 0.030913 0.001200 NO + Energy change 0.001367 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.083828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3408088457 -0.2127982598 -0.2344057386 + 2 C 0.0136770889 0.4013208289 0.1719566044 + 3 N -1.1031864987 -0.5286741392 -0.0203571879 + 4 H 2.1629348329 0.4857318419 -0.0786379619 + 5 H 1.3178145784 -0.5021473385 -1.2840426718 + 6 H 1.5317652005 -1.1098933834 0.3540870946 + 7 H -0.1982369449 1.3254353114 -0.3690980302 + 8 H 0.0612025313 0.7254527432 1.2161358118 + 9 H -1.4846764080 -0.8809799290 0.8434671781 + 10 H -1.8381063732 -0.1550501426 -0.5987473580 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8014569459 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517745 + N ( 3) 2.473602 1.466035 + H ( 4) 1.090000 2.165463 3.420521 + H ( 5) 1.089031 2.153361 2.731090 1.772889 + H ( 6) 1.089756 2.149775 2.724150 1.769646 1.760284 + H ( 7) 2.180130 1.091620 2.092433 2.522816 2.544719 3.073553 + H ( 8) 2.149832 1.094363 2.111291 2.480158 3.055645 2.504831 + H ( 9) 3.097038 2.083335 1.007892 4.002905 3.538894 3.064444 + H ( 10) 3.200247 2.081498 1.007093 4.085272 3.248068 3.629828 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.714717 + H ( 9) 2.827279 2.260365 + H ( 10) 2.221204 2.770643 1.652837 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.56E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0838512564 3.48E-02 + 2 -134.9337296162 1.34E-02 + 3 -135.0964156643 4.02E-03 + 4 -135.1174516337 2.96E-03 + 5 -135.1487330317 2.69E-04 + 6 -135.1489895284 6.56E-05 + 7 -135.1490073293 1.39E-05 + 8 -135.1490081723 2.06E-06 + 9 -135.1490081904 8.67E-07 + 10 -135.1490081938 2.12E-07 + 11 -135.1490081940 3.32E-08 + 12 -135.1490081937 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.03 s + SCF energy in the final basis set = -135.1490081937 + Total energy in the final basis set = -135.1490081937 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.426 -0.391 -0.296 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.295 0.311 0.353 0.366 0.371 0.461 0.462 + 0.478 0.501 0.503 0.510 0.527 0.533 0.554 0.574 + 0.590 0.622 0.629 0.652 0.715 0.817 0.831 0.882 + 0.895 0.965 1.014 1.019 1.058 1.072 1.090 1.112 + 1.120 1.134 1.153 1.184 1.203 1.216 1.250 1.273 + 1.316 1.330 1.376 1.389 1.420 1.428 1.458 1.520 + 1.545 1.590 1.603 1.634 1.706 1.735 1.808 1.864 + 2.254 2.291 2.306 2.314 2.425 2.431 2.487 2.521 + 2.573 2.636 2.658 2.777 2.800 2.807 2.831 2.842 + 2.890 2.932 2.948 2.970 3.010 3.022 3.076 3.082 + 3.108 3.121 3.135 3.178 3.227 3.250 3.258 3.286 + 3.299 3.335 3.382 3.424 3.438 3.468 3.486 3.507 + 3.513 3.536 3.576 3.589 3.616 3.648 3.725 3.751 + 3.783 3.784 3.810 3.819 3.851 3.874 3.905 3.948 + 3.983 4.001 4.009 4.016 4.054 4.063 4.070 4.126 + 4.129 4.192 4.218 4.243 4.276 4.286 4.320 4.336 + 4.411 4.453 4.472 4.647 4.699 4.736 4.799 4.811 + 4.816 4.832 4.885 4.994 4.996 5.021 5.108 5.152 + 5.239 5.257 5.300 5.307 5.338 5.382 5.414 5.465 + 5.471 5.526 5.680 5.711 5.797 5.832 5.845 5.915 + 5.984 6.128 6.149 6.709 11.661 13.068 13.416 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.426 -0.391 -0.296 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.295 0.311 0.353 0.366 0.371 0.461 0.462 + 0.478 0.501 0.503 0.510 0.527 0.533 0.554 0.574 + 0.590 0.622 0.629 0.652 0.715 0.817 0.831 0.882 + 0.895 0.965 1.014 1.019 1.058 1.072 1.090 1.112 + 1.120 1.134 1.153 1.184 1.203 1.216 1.250 1.273 + 1.316 1.330 1.376 1.389 1.420 1.428 1.458 1.520 + 1.545 1.590 1.603 1.634 1.706 1.735 1.808 1.864 + 2.254 2.291 2.306 2.314 2.425 2.431 2.487 2.521 + 2.573 2.636 2.658 2.777 2.800 2.807 2.831 2.842 + 2.890 2.932 2.948 2.970 3.010 3.022 3.076 3.082 + 3.108 3.121 3.135 3.178 3.227 3.250 3.258 3.286 + 3.299 3.335 3.382 3.424 3.438 3.468 3.486 3.507 + 3.513 3.536 3.576 3.589 3.616 3.648 3.725 3.751 + 3.783 3.784 3.810 3.819 3.851 3.874 3.905 3.948 + 3.983 4.001 4.009 4.016 4.054 4.063 4.070 4.126 + 4.129 4.192 4.218 4.243 4.276 4.286 4.320 4.336 + 4.411 4.453 4.472 4.647 4.699 4.736 4.799 4.811 + 4.816 4.832 4.885 4.994 4.996 5.021 5.108 5.152 + 5.239 5.257 5.300 5.307 5.338 5.382 5.414 5.465 + 5.471 5.526 5.680 5.711 5.797 5.832 5.845 5.915 + 5.984 6.128 6.149 6.709 11.661 13.068 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.277575 0.000000 + 2 C -0.139833 0.000000 + 3 N -0.438704 0.000000 + 4 H 0.087484 0.000000 + 5 H 0.104759 0.000000 + 6 H 0.100349 0.000000 + 7 H 0.102896 0.000000 + 8 H 0.099131 0.000000 + 9 H 0.180474 0.000000 + 10 H 0.181018 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6592 Y 0.8685 Z 0.5727 + Tot 1.2316 + Quadrupole Moments (Debye-Ang) + XX -19.1181 XY -0.1939 YY -22.1675 + XZ -0.1527 YZ -1.5144 ZZ -19.9084 + Octopole Moments (Debye-Ang^2) + XXX -14.8244 XXY 1.6929 XYY -1.8643 + YYY 7.8442 XXZ 0.2359 XYZ 1.8837 + YYZ 2.0327 XZZ -4.6408 YZZ 1.2841 + ZZZ 1.9668 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.0243 XXXY -0.3509 XXYY -40.0623 + XYYY -6.3801 YYYY -62.9391 XXXZ 10.7415 + XXYZ -3.5545 XYYZ 1.3396 YYYZ -5.4305 + XXZZ -35.3006 XYZZ -1.0824 YYZZ -16.8325 + XZZZ 6.2534 YZZZ -3.0184 ZZZZ -41.6819 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000681 0.0087636 -0.0054297 -0.0001325 -0.0001441 0.0000203 + 2 -0.0009967 -0.0037572 0.0039950 -0.0000487 0.0000652 -0.0000276 + 3 0.0017776 -0.0073582 0.0039849 0.0000702 -0.0000069 -0.0000093 + 7 8 9 10 + 1 -0.0038621 -0.0015827 0.0012276 0.0010715 + 2 0.0015293 0.0021084 -0.0021093 -0.0007585 + 3 0.0045971 -0.0005951 0.0005441 -0.0030043 + Max gradient component = 8.764E-03 + RMS gradient = 3.018E-03 + Gradient time: CPU 5.91 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3408088457 -0.2127982598 -0.2344057386 + 2 C 0.0136770889 0.4013208289 0.1719566044 + 3 N -1.1031864987 -0.5286741392 -0.0203571879 + 4 H 2.1629348329 0.4857318419 -0.0786379619 + 5 H 1.3178145784 -0.5021473385 -1.2840426718 + 6 H 1.5317652005 -1.1098933834 0.3540870946 + 7 H -0.1982369449 1.3254353114 -0.3690980302 + 8 H 0.0612025313 0.7254527432 1.2161358118 + 9 H -1.4846764080 -0.8809799290 0.8434671781 + 10 H -1.8381063732 -0.1550501426 -0.5987473580 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149008194 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.959803 0.035208 0.045001 0.071934 0.077206 0.083062 + 0.084156 0.105040 0.133218 0.159824 0.160000 0.164622 + 0.231269 0.326619 0.346068 0.346737 0.348014 0.349064 + 0.349836 0.365070 0.460762 0.469476 1.049781 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00062032 + Step Taken. Stepsize is 0.126589 + + Maximum Tolerance Cnvgd? + Gradient 0.002199 0.000300 NO + Displacement 0.059270 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.121321 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3347384427 -0.2078412013 -0.2364211857 + 2 C 0.0066548667 0.3992572897 0.1832829623 + 3 N -1.0989997597 -0.5366074613 -0.0128913629 + 4 H 2.1567908685 0.4916766134 -0.0821127069 + 5 H 1.3074626271 -0.4914016133 -1.2875346111 + 6 H 1.5325930312 -1.1081621548 0.3448950243 + 7 H -0.1751541402 1.3202670535 -0.3750857076 + 8 H 0.0659158120 0.7129588579 1.2299141455 + 9 H -1.5054276294 -0.8535385370 0.8515865241 + 10 H -1.8205772657 -0.1782113139 -0.6152753415 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8977127929 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519383 + N ( 3) 2.465996 1.461780 + H ( 4) 1.090370 2.168424 3.415016 + H ( 5) 1.089032 2.156079 2.723568 1.772242 + H ( 6) 1.089795 2.151027 2.716609 1.769588 1.759518 + H ( 7) 2.152700 1.092286 2.105388 2.492060 2.512540 3.054839 + H ( 8) 2.146607 1.094238 2.112584 2.478334 3.054418 2.500177 + H ( 9) 3.109217 2.074252 1.006455 4.011638 3.552370 3.090492 + H ( 10) 3.178117 2.076040 1.005976 4.068473 3.214756 3.609777 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.732906 + H ( 9) 2.828389 2.250815 + H ( 10) 2.238425 2.785276 1.645318 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0897502409 3.49E-02 + 2 -134.9342056217 1.34E-02 + 3 -135.0967824481 4.02E-03 + 4 -135.1178738814 2.95E-03 + 5 -135.1491184337 2.67E-04 + 6 -135.1493697495 6.53E-05 + 7 -135.1493873915 1.40E-05 + 8 -135.1493882397 1.99E-06 + 9 -135.1493882571 8.30E-07 + 10 -135.1493882602 2.16E-07 + 11 -135.1493882604 3.35E-08 + 12 -135.1493882601 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.06 s + SCF energy in the final basis set = -135.1493882601 + Total energy in the final basis set = -135.1493882601 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.442 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.313 0.353 0.366 0.372 0.461 0.461 + 0.479 0.500 0.504 0.510 0.522 0.533 0.555 0.573 + 0.590 0.625 0.630 0.653 0.713 0.822 0.831 0.882 + 0.895 0.966 1.015 1.017 1.060 1.079 1.090 1.109 + 1.123 1.137 1.152 1.180 1.205 1.216 1.249 1.272 + 1.312 1.329 1.375 1.387 1.419 1.427 1.463 1.525 + 1.545 1.590 1.605 1.632 1.701 1.736 1.810 1.870 + 2.253 2.292 2.308 2.314 2.423 2.438 2.480 2.521 + 2.578 2.634 2.657 2.779 2.797 2.811 2.835 2.845 + 2.894 2.928 2.948 2.974 3.011 3.020 3.076 3.089 + 3.105 3.120 3.137 3.174 3.222 3.244 3.261 3.292 + 3.300 3.336 3.383 3.423 3.440 3.469 3.482 3.504 + 3.509 3.535 3.578 3.598 3.620 3.657 3.725 3.752 + 3.787 3.791 3.809 3.814 3.857 3.875 3.906 3.949 + 3.979 3.999 4.006 4.014 4.049 4.062 4.070 4.126 + 4.134 4.193 4.226 4.243 4.271 4.285 4.325 4.338 + 4.418 4.452 4.477 4.644 4.714 4.740 4.806 4.809 + 4.816 4.826 4.871 4.992 4.997 5.020 5.113 5.152 + 5.242 5.268 5.297 5.306 5.338 5.389 5.408 5.470 + 5.474 5.536 5.678 5.715 5.794 5.837 5.850 5.916 + 5.983 6.132 6.156 6.716 11.687 13.106 13.422 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.442 -0.425 -0.392 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.313 0.353 0.366 0.372 0.461 0.461 + 0.479 0.500 0.504 0.510 0.522 0.533 0.555 0.573 + 0.590 0.625 0.630 0.653 0.713 0.822 0.831 0.882 + 0.895 0.966 1.015 1.017 1.060 1.079 1.090 1.109 + 1.123 1.137 1.152 1.180 1.205 1.216 1.249 1.272 + 1.312 1.329 1.375 1.387 1.419 1.427 1.463 1.525 + 1.545 1.590 1.605 1.632 1.701 1.736 1.810 1.870 + 2.253 2.292 2.308 2.314 2.423 2.438 2.480 2.521 + 2.578 2.634 2.657 2.779 2.797 2.811 2.835 2.845 + 2.894 2.928 2.948 2.974 3.011 3.020 3.076 3.089 + 3.105 3.120 3.137 3.174 3.222 3.244 3.261 3.292 + 3.300 3.336 3.383 3.423 3.440 3.469 3.482 3.504 + 3.509 3.535 3.578 3.598 3.620 3.657 3.725 3.752 + 3.787 3.791 3.809 3.814 3.857 3.875 3.906 3.949 + 3.979 3.999 4.006 4.014 4.049 4.062 4.070 4.126 + 4.134 4.193 4.226 4.243 4.271 4.285 4.325 4.338 + 4.418 4.452 4.477 4.644 4.714 4.740 4.806 4.809 + 4.816 4.826 4.871 4.992 4.997 5.020 5.113 5.152 + 5.242 5.268 5.297 5.306 5.338 5.389 5.408 5.470 + 5.474 5.536 5.678 5.715 5.794 5.837 5.850 5.916 + 5.983 6.132 6.156 6.716 11.687 13.106 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278272 0.000000 + 2 C -0.140596 0.000000 + 3 N -0.433510 0.000000 + 4 H 0.086721 0.000000 + 5 H 0.104164 0.000000 + 6 H 0.099868 0.000000 + 7 H 0.101998 0.000000 + 8 H 0.099808 0.000000 + 9 H 0.179549 0.000000 + 10 H 0.180270 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6988 Y 0.8916 Z 0.5406 + Tot 1.2552 + Quadrupole Moments (Debye-Ang) + XX -19.1312 XY -0.1264 YY -22.3226 + XZ -0.1342 YZ -1.4386 ZZ -19.7789 + Octopole Moments (Debye-Ang^2) + XXX -14.8816 XXY 1.6109 XYY -1.7077 + YYY 8.0442 XXZ 0.2293 XYZ 1.7811 + YYZ 1.8204 XZZ -4.7638 YZZ 1.3181 + ZZZ 1.7781 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.2762 XXXY -0.4490 XXYY -40.0051 + XYYY -6.7819 YYYY -63.2383 XXXZ 10.7539 + XXYZ -3.4252 XYYZ 1.5247 YYYZ -5.3356 + XXZZ -34.9620 XYZZ -1.0965 YYZZ -16.9119 + XZZZ 6.5407 YZZZ -2.9674 ZZZZ -41.8600 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009898 0.0017022 -0.0039974 0.0001044 0.0001785 -0.0002607 + 2 0.0006296 -0.0037839 0.0038539 -0.0000948 -0.0000687 0.0001260 + 3 0.0000955 -0.0035497 0.0034058 0.0000625 0.0000320 0.0001166 + 7 8 9 10 + 1 -0.0001938 -0.0002156 0.0017557 0.0019166 + 2 0.0009938 0.0010233 -0.0013176 -0.0013617 + 3 0.0017379 0.0003905 -0.0005636 -0.0017275 + Max gradient component = 3.997E-03 + RMS gradient = 1.758E-03 + Gradient time: CPU 6.05 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3347384427 -0.2078412013 -0.2364211857 + 2 C 0.0066548667 0.3992572897 0.1832829623 + 3 N -1.0989997597 -0.5366074613 -0.0128913629 + 4 H 2.1567908685 0.4916766134 -0.0821127069 + 5 H 1.3074626271 -0.4914016133 -1.2875346111 + 6 H 1.5325930312 -1.1081621548 0.3448950243 + 7 H -0.1751541402 1.3202670535 -0.3750857076 + 8 H 0.0659158120 0.7129588579 1.2299141455 + 9 H -1.5054276294 -0.8535385370 0.8515865241 + 10 H -1.8205772657 -0.1782113139 -0.6152753415 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149388260 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.947444 0.021711 0.045001 0.072638 0.079296 0.083147 + 0.084174 0.115746 0.137928 0.159917 0.160000 0.161227 + 0.166661 0.232071 0.329292 0.346490 0.347499 0.348033 + 0.349363 0.353103 0.367276 0.461084 0.478471 1.071624 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000054 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00014563 + Step Taken. Stepsize is 0.074789 + + Maximum Tolerance Cnvgd? + Gradient 0.001229 0.000300 NO + Displacement 0.037806 0.001200 NO + Energy change -0.000380 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066279 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3351665788 -0.2066444685 -0.2369506668 + 2 C 0.0048775028 0.3969899402 0.1883992836 + 3 N -1.0967013162 -0.5435144447 -0.0100724343 + 4 H 2.1547806619 0.4960457408 -0.0843377125 + 5 H 1.3038365268 -0.4865593097 -1.2890103316 + 6 H 1.5399398856 -1.1085090034 0.3397900500 + 7 H -0.1719670916 1.3152082192 -0.3765034582 + 8 H 0.0677250310 0.7049010059 1.2354114455 + 9 H -1.5220093260 -0.8338837626 0.8552460118 + 10 H -1.8116515999 -0.1856363844 -0.6216144469 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8803876193 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521501 + N ( 3) 2.465550 1.461990 + H ( 4) 1.090335 2.169396 3.414431 + H ( 5) 1.089111 2.156547 2.720571 1.772246 + H ( 6) 1.089918 2.155426 2.719099 1.769890 1.759419 + H ( 7) 2.146384 1.092481 2.108140 2.483977 2.501406 3.052557 + H ( 8) 2.145967 1.093158 2.113211 2.478136 3.052909 2.501602 + H ( 9) 3.122463 2.071501 1.006964 4.021233 3.564249 3.117154 + H ( 10) 3.170311 2.072524 1.006585 4.060288 3.200350 3.606821 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740172 + H ( 9) 2.821067 2.244914 + H ( 10) 2.236332 2.788128 1.638668 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0878222302 3.49E-02 + 2 -134.9339645587 1.34E-02 + 3 -135.0968413385 4.02E-03 + 4 -135.1179462581 2.95E-03 + 5 -135.1492234516 2.68E-04 + 6 -135.1494782217 6.55E-05 + 7 -135.1494959493 1.40E-05 + 8 -135.1494968039 1.97E-06 + 9 -135.1494968211 8.25E-07 + 10 -135.1494968241 2.17E-07 + 11 -135.1494968243 3.35E-08 + 12 -135.1494968240 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.32 s + SCF energy in the final basis set = -135.1494968240 + Total energy in the final basis set = -135.1494968240 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.570 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.314 0.352 0.365 0.372 0.460 0.461 + 0.480 0.499 0.504 0.510 0.520 0.533 0.555 0.572 + 0.591 0.626 0.630 0.652 0.713 0.823 0.831 0.883 + 0.894 0.966 1.014 1.016 1.060 1.081 1.091 1.106 + 1.124 1.136 1.152 1.177 1.205 1.215 1.249 1.273 + 1.309 1.328 1.373 1.385 1.419 1.426 1.465 1.529 + 1.545 1.590 1.606 1.631 1.698 1.736 1.809 1.870 + 2.250 2.293 2.308 2.311 2.422 2.440 2.475 2.520 + 2.579 2.634 2.656 2.781 2.796 2.813 2.836 2.845 + 2.895 2.926 2.948 2.977 3.010 3.020 3.076 3.092 + 3.102 3.121 3.139 3.172 3.215 3.242 3.263 3.293 + 3.302 3.336 3.381 3.424 3.440 3.468 3.480 3.501 + 3.506 3.531 3.580 3.598 3.623 3.660 3.723 3.748 + 3.785 3.792 3.809 3.812 3.859 3.874 3.903 3.949 + 3.978 3.997 4.006 4.012 4.047 4.061 4.069 4.124 + 4.135 4.191 4.230 4.242 4.259 4.284 4.324 4.341 + 4.424 4.448 4.480 4.641 4.720 4.743 4.810 4.812 + 4.814 4.826 4.860 4.989 4.995 5.019 5.119 5.150 + 5.246 5.273 5.294 5.305 5.336 5.390 5.404 5.470 + 5.475 5.541 5.672 5.713 5.794 5.838 5.849 5.912 + 5.974 6.128 6.158 6.721 11.687 13.100 13.410 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.821 -0.683 -0.570 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.295 0.314 0.352 0.365 0.372 0.460 0.461 + 0.480 0.499 0.504 0.510 0.520 0.533 0.555 0.572 + 0.591 0.626 0.630 0.652 0.713 0.823 0.831 0.883 + 0.894 0.966 1.014 1.016 1.060 1.081 1.091 1.106 + 1.124 1.136 1.152 1.177 1.205 1.215 1.249 1.273 + 1.309 1.328 1.373 1.385 1.419 1.426 1.465 1.529 + 1.545 1.590 1.606 1.631 1.698 1.736 1.809 1.870 + 2.250 2.293 2.308 2.311 2.422 2.440 2.475 2.520 + 2.579 2.634 2.656 2.781 2.796 2.813 2.836 2.845 + 2.895 2.926 2.948 2.977 3.010 3.020 3.076 3.092 + 3.102 3.121 3.139 3.172 3.215 3.242 3.263 3.293 + 3.302 3.336 3.381 3.424 3.440 3.468 3.480 3.501 + 3.506 3.531 3.580 3.598 3.623 3.660 3.723 3.748 + 3.785 3.792 3.809 3.812 3.859 3.874 3.903 3.949 + 3.978 3.997 4.006 4.012 4.047 4.061 4.069 4.124 + 4.135 4.191 4.230 4.242 4.259 4.284 4.324 4.341 + 4.424 4.448 4.480 4.641 4.720 4.743 4.810 4.812 + 4.814 4.826 4.860 4.989 4.995 5.019 5.119 5.150 + 5.246 5.273 5.294 5.305 5.336 5.390 5.404 5.470 + 5.475 5.541 5.672 5.713 5.794 5.838 5.849 5.912 + 5.974 6.128 6.158 6.721 11.687 13.100 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278948 0.000000 + 2 C -0.141639 0.000000 + 3 N -0.429604 0.000000 + 4 H 0.086686 0.000000 + 5 H 0.103959 0.000000 + 6 H 0.100325 0.000000 + 7 H 0.101527 0.000000 + 8 H 0.100592 0.000000 + 9 H 0.178271 0.000000 + 10 H 0.178831 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7122 Y 0.9256 Z 0.5313 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -19.1110 XY -0.1489 YY -22.4272 + XZ -0.1401 YZ -1.3910 ZZ -19.7301 + Octopole Moments (Debye-Ang^2) + XXX -14.9707 XXY 1.6448 XYY -1.5973 + YYY 8.2711 XXZ 0.2939 XYZ 1.7277 + YYZ 1.7137 XZZ -4.8321 YZZ 1.3790 + ZZZ 1.7046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3011 XXXY -0.5812 XXYY -40.0799 + XYYY -7.0707 YYYY -63.4743 XXXZ 10.6650 + XXYZ -3.3895 XYYZ 1.6452 YYYZ -5.2655 + XXZZ -34.8918 XYZZ -1.1246 YYZZ -16.9782 + XZZZ 6.6634 YZZZ -2.9327 ZZZZ -41.9241 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004582 -0.0006892 -0.0024652 0.0000532 0.0001018 -0.0000650 + 2 0.0006467 -0.0025961 0.0033392 -0.0000794 -0.0000816 -0.0000247 + 3 -0.0002293 -0.0016033 0.0025886 0.0000889 -0.0000008 0.0000740 + 7 8 9 10 + 1 0.0004666 0.0002512 0.0012407 0.0015641 + 2 0.0005949 0.0003814 -0.0009451 -0.0012352 + 3 0.0006130 0.0002546 -0.0005772 -0.0012086 + Max gradient component = 3.339E-03 + RMS gradient = 1.209E-03 + Gradient time: CPU 5.95 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3351665788 -0.2066444685 -0.2369506668 + 2 C 0.0048775028 0.3969899402 0.1883992836 + 3 N -1.0967013162 -0.5435144447 -0.0100724343 + 4 H 2.1547806619 0.4960457408 -0.0843377125 + 5 H 1.3038365268 -0.4865593097 -1.2890103316 + 6 H 1.5399398856 -1.1085090034 0.3397900500 + 7 H -0.1719670916 1.3152082192 -0.3765034582 + 8 H 0.0677250310 0.7049010059 1.2354114455 + 9 H -1.5220093260 -0.8338837626 0.8552460118 + 10 H -1.8116515999 -0.1856363844 -0.6216144469 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149496824 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011569 0.045012 0.072664 0.080803 0.083016 0.084162 + 0.116645 0.137054 0.159916 0.159999 0.160000 0.162260 + 0.164804 0.231713 0.325039 0.344918 0.346641 0.348136 + 0.348792 0.349656 0.372838 0.460851 0.467907 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00014286 + Step Taken. Stepsize is 0.097353 + + Maximum Tolerance Cnvgd? + Gradient 0.001564 0.000300 NO + Displacement 0.048098 0.001200 NO + Energy change -0.000109 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079945 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3374808904 -0.2058567463 -0.2378543205 + 2 C 0.0049044023 0.3933948089 0.1926231645 + 3 N -1.0929271775 -0.5550715481 -0.0084474174 + 4 H 2.1539024440 0.5009044075 -0.0874411456 + 5 H 1.3020389624 -0.4820964075 -1.2907941290 + 6 H 1.5487085223 -1.1086250287 0.3348553348 + 7 H -0.1753887779 1.3088077132 -0.3754993376 + 8 H 0.0679267474 0.6944319316 1.2402373062 + 9 H -1.5413596224 -0.8071088351 0.8587575046 + 10 H -1.8012895376 -0.1903827626 -0.6260792195 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8346082322 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523212 + N ( 3) 2.466062 1.464668 + H ( 4) 1.090266 2.169836 3.415147 + H ( 5) 1.089150 2.156286 2.717646 1.772010 + H ( 6) 1.089772 2.158616 2.720757 1.770644 1.759580 + H ( 7) 2.145211 1.092360 2.109656 2.482193 2.495575 3.053047 + H ( 8) 2.146402 1.091829 2.113777 2.480217 3.051782 2.502688 + H ( 9) 3.138755 2.067819 1.008295 4.032512 3.579263 3.148636 + H ( 10) 3.162726 2.067222 1.008089 4.051117 3.187098 3.604033 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745642 + H ( 9) 2.804705 2.233821 + H ( 10) 2.225739 2.785678 1.628697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0834403291 3.48E-02 + 2 -134.9334653605 1.34E-02 + 3 -135.0968613717 4.03E-03 + 4 -135.1179552164 2.96E-03 + 5 -135.1493048321 2.72E-04 + 6 -135.1495678452 6.60E-05 + 7 -135.1495858458 1.41E-05 + 8 -135.1495867123 1.98E-06 + 9 -135.1495867294 8.35E-07 + 10 -135.1495867325 2.16E-07 + 11 -135.1495867327 3.34E-08 + 12 -135.1495867325 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.82 s wall 25.78 s + SCF energy in the final basis set = -135.1495867325 + Total energy in the final basis set = -135.1495867325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.246 0.294 0.314 0.352 0.365 0.372 0.459 0.460 + 0.482 0.497 0.504 0.509 0.517 0.532 0.554 0.571 + 0.591 0.625 0.630 0.651 0.713 0.823 0.832 0.886 + 0.893 0.967 1.014 1.016 1.056 1.082 1.093 1.101 + 1.126 1.135 1.151 1.174 1.204 1.214 1.249 1.275 + 1.306 1.327 1.370 1.381 1.419 1.426 1.465 1.534 + 1.546 1.591 1.607 1.631 1.695 1.734 1.809 1.869 + 2.243 2.293 2.306 2.308 2.420 2.442 2.468 2.520 + 2.579 2.638 2.654 2.783 2.794 2.816 2.837 2.842 + 2.897 2.924 2.947 2.981 3.008 3.019 3.078 3.095 + 3.097 3.122 3.142 3.171 3.203 3.240 3.267 3.294 + 3.306 3.335 3.376 3.424 3.439 3.463 3.479 3.495 + 3.504 3.523 3.583 3.595 3.627 3.662 3.718 3.741 + 3.781 3.791 3.811 3.813 3.861 3.870 3.900 3.950 + 3.978 3.998 4.006 4.010 4.044 4.060 4.068 4.119 + 4.135 4.191 4.229 4.240 4.242 4.283 4.321 4.347 + 4.434 4.442 4.484 4.636 4.728 4.749 4.810 4.815 + 4.817 4.828 4.848 4.986 4.991 5.017 5.129 5.146 + 5.252 5.279 5.292 5.306 5.335 5.389 5.400 5.471 + 5.474 5.549 5.660 5.708 5.794 5.837 5.845 5.906 + 5.955 6.118 6.158 6.727 11.678 13.071 13.394 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.246 0.294 0.314 0.352 0.365 0.372 0.459 0.460 + 0.482 0.497 0.504 0.509 0.517 0.532 0.554 0.571 + 0.591 0.625 0.630 0.651 0.713 0.823 0.832 0.886 + 0.893 0.967 1.014 1.016 1.056 1.082 1.093 1.101 + 1.126 1.135 1.151 1.174 1.204 1.214 1.249 1.275 + 1.306 1.327 1.370 1.381 1.419 1.426 1.465 1.534 + 1.546 1.591 1.607 1.631 1.695 1.734 1.809 1.869 + 2.243 2.293 2.306 2.308 2.420 2.442 2.468 2.520 + 2.579 2.638 2.654 2.783 2.794 2.816 2.837 2.842 + 2.897 2.924 2.947 2.981 3.008 3.019 3.078 3.095 + 3.097 3.122 3.142 3.171 3.203 3.240 3.267 3.294 + 3.306 3.335 3.376 3.424 3.439 3.463 3.479 3.495 + 3.504 3.523 3.583 3.595 3.627 3.662 3.718 3.741 + 3.781 3.791 3.811 3.813 3.861 3.870 3.900 3.950 + 3.978 3.998 4.006 4.010 4.044 4.060 4.068 4.119 + 4.135 4.191 4.229 4.240 4.242 4.283 4.321 4.347 + 4.434 4.442 4.484 4.636 4.728 4.749 4.810 4.815 + 4.817 4.828 4.848 4.986 4.991 5.017 5.129 5.146 + 5.252 5.279 5.292 5.306 5.335 5.389 5.400 5.471 + 5.474 5.549 5.660 5.708 5.794 5.837 5.845 5.906 + 5.955 6.118 6.158 6.727 11.678 13.071 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279679 0.000000 + 2 C -0.143366 0.000000 + 3 N -0.423992 0.000000 + 4 H 0.086892 0.000000 + 5 H 0.103945 0.000000 + 6 H 0.101331 0.000000 + 7 H 0.100992 0.000000 + 8 H 0.101464 0.000000 + 9 H 0.176094 0.000000 + 10 H 0.176320 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7183 Y 0.9859 Z 0.5272 + Tot 1.3289 + Quadrupole Moments (Debye-Ang) + XX -19.0744 XY -0.2284 YY -22.5678 + XZ -0.1644 YZ -1.3319 ZZ -19.6920 + Octopole Moments (Debye-Ang^2) + XXX -15.0899 XXY 1.7807 XYY -1.4487 + YYY 8.6587 XXZ 0.4082 XYZ 1.6630 + YYZ 1.6097 XZZ -4.8988 YZZ 1.4858 + ZZZ 1.6652 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4013 XXXY -0.8630 XXYY -40.2486 + XYYY -7.4994 YYYY -63.8557 XXXZ 10.4825 + XXYZ -3.3532 XYYZ 1.7977 YYYZ -5.1780 + XXZZ -34.8569 XYZZ -1.2020 YYZZ -17.0821 + XZZZ 6.7667 YZZZ -2.8919 ZZZZ -41.9737 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003288 -0.0016413 -0.0004778 -0.0000351 -0.0000205 0.0000726 + 2 0.0001143 -0.0008106 0.0019119 0.0000012 -0.0000225 -0.0000931 + 3 -0.0002765 0.0000435 0.0013818 0.0000685 -0.0000274 -0.0000155 + 7 8 9 10 + 1 0.0003431 0.0003712 0.0003114 0.0007477 + 2 0.0000850 -0.0002005 -0.0003431 -0.0006425 + 3 -0.0001326 -0.0000567 -0.0003360 -0.0006492 + Max gradient component = 1.912E-03 + RMS gradient = 6.167E-04 + Gradient time: CPU 5.99 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3374808904 -0.2058567463 -0.2378543205 + 2 C 0.0049044023 0.3933948089 0.1926231645 + 3 N -1.0929271775 -0.5550715481 -0.0084474174 + 4 H 2.1539024440 0.5009044075 -0.0874411456 + 5 H 1.3020389624 -0.4820964075 -1.2907941290 + 6 H 1.5487085223 -1.1086250287 0.3348553348 + 7 H -0.1753887779 1.3088077132 -0.3754993376 + 8 H 0.0679267474 0.6944319316 1.2402373062 + 9 H -1.5413596224 -0.8071088351 0.8587575046 + 10 H -1.8012895376 -0.1903827626 -0.6260792195 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149586732 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010450 0.045017 0.071072 0.078496 0.083171 0.084190 + 0.105058 0.134503 0.159800 0.159999 0.160003 0.163195 + 0.164632 0.231620 0.325324 0.343263 0.346644 0.348129 + 0.348428 0.349526 0.372506 0.460464 0.464815 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003547 + Step Taken. Stepsize is 0.036367 + + Maximum Tolerance Cnvgd? + Gradient 0.001121 0.000300 NO + Displacement 0.017098 0.001200 NO + Energy change -0.000090 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026442 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3387836307 -0.2056671609 -0.2383870393 + 2 C 0.0061638848 0.3920756315 0.1922521957 + 3 N -1.0913562762 -0.5606582124 -0.0094775906 + 4 H 2.1548048083 0.5015796240 -0.0882896849 + 5 H 1.3033169320 -0.4814752696 -1.2913978131 + 6 H 1.5500103201 -1.1082980315 0.3342419291 + 7 H -0.1796615858 1.3077840474 -0.3733125388 + 8 H 0.0667363337 0.6910023711 1.2404558306 + 9 H -1.5455450961 -0.7976957237 0.8598325305 + 10 H -1.7992560983 -0.1902497429 -0.6255600788 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8067021669 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522702 + N ( 3) 2.466576 1.467292 + H ( 4) 1.090237 2.169643 3.416449 + H ( 5) 1.089110 2.155670 2.717361 1.771693 + H ( 6) 1.089616 2.157486 2.719351 1.770880 1.759679 + H ( 7) 2.148119 1.092207 2.110602 2.486149 2.498711 3.054480 + H ( 8) 2.146881 1.091676 2.114277 2.482232 3.051904 2.501761 + H ( 9) 3.142600 2.066161 1.009046 4.034804 3.583825 3.155183 + H ( 10) 3.161872 2.065783 1.008901 4.049924 3.186552 3.603001 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745102 + H ( 9) 2.796306 2.227229 + H ( 10) 2.220545 2.782184 1.624731 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.27E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0808885062 3.48E-02 + 2 -134.9331890227 1.34E-02 + 3 -135.0968424726 4.03E-03 + 4 -135.1179281498 2.96E-03 + 5 -135.1493221421 2.75E-04 + 6 -135.1495901131 6.64E-05 + 7 -135.1496083236 1.41E-05 + 8 -135.1496091968 1.99E-06 + 9 -135.1496092141 8.47E-07 + 10 -135.1496092172 2.14E-07 + 11 -135.1496092174 3.33E-08 + 12 -135.1496092172 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 26.17 s + SCF energy in the final basis set = -135.1496092172 + Total energy in the final basis set = -135.1496092172 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.591 0.624 0.630 0.651 0.714 0.823 0.832 0.887 + 0.892 0.968 1.013 1.016 1.055 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.213 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.465 1.536 + 1.546 1.591 1.607 1.631 1.695 1.732 1.809 1.867 + 2.238 2.293 2.304 2.307 2.419 2.442 2.466 2.521 + 2.578 2.640 2.653 2.783 2.794 2.816 2.836 2.839 + 2.897 2.924 2.946 2.983 3.008 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.198 3.241 3.268 3.295 + 3.307 3.334 3.373 3.424 3.438 3.461 3.479 3.493 + 3.504 3.520 3.584 3.592 3.628 3.662 3.716 3.737 + 3.779 3.791 3.811 3.813 3.862 3.868 3.900 3.950 + 3.978 4.001 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.222 4.239 4.239 4.284 4.319 4.349 + 4.438 4.439 4.487 4.633 4.730 4.751 4.810 4.816 + 4.818 4.827 4.844 4.985 4.988 5.016 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.387 5.400 5.471 + 5.473 5.553 5.654 5.705 5.796 5.837 5.843 5.903 + 5.944 6.113 6.157 6.729 11.668 13.047 13.392 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.981 -0.822 -0.683 -0.569 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.591 0.624 0.630 0.651 0.714 0.823 0.832 0.887 + 0.892 0.968 1.013 1.016 1.055 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.213 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.465 1.536 + 1.546 1.591 1.607 1.631 1.695 1.732 1.809 1.867 + 2.238 2.293 2.304 2.307 2.419 2.442 2.466 2.521 + 2.578 2.640 2.653 2.783 2.794 2.816 2.836 2.839 + 2.897 2.924 2.946 2.983 3.008 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.198 3.241 3.268 3.295 + 3.307 3.334 3.373 3.424 3.438 3.461 3.479 3.493 + 3.504 3.520 3.584 3.592 3.628 3.662 3.716 3.737 + 3.779 3.791 3.811 3.813 3.862 3.868 3.900 3.950 + 3.978 4.001 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.222 4.239 4.239 4.284 4.319 4.349 + 4.438 4.439 4.487 4.633 4.730 4.751 4.810 4.816 + 4.818 4.827 4.844 4.985 4.988 5.016 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.387 5.400 5.471 + 5.473 5.553 5.654 5.705 5.796 5.837 5.843 5.903 + 5.944 6.113 6.157 6.729 11.668 13.047 13.392 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279765 0.000000 + 2 C -0.144147 0.000000 + 3 N -0.422021 0.000000 + 4 H 0.087099 0.000000 + 5 H 0.104110 0.000000 + 6 H 0.101818 0.000000 + 7 H 0.100903 0.000000 + 8 H 0.101600 0.000000 + 9 H 0.175143 0.000000 + 10 H 0.175260 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7133 Y 1.0147 Z 0.5311 + Tot 1.3493 + Quadrupole Moments (Debye-Ang) + XX -19.0572 XY -0.2787 YY -22.6182 + XZ -0.1824 YZ -1.3144 ZZ -19.6916 + Octopole Moments (Debye-Ang^2) + XXX -15.1155 XXY 1.8718 XYY -1.3940 + YYY 8.8416 XXZ 0.4596 XYZ 1.6443 + YYZ 1.6001 XZZ -4.9076 YZZ 1.5325 + ZZZ 1.6967 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4193 XXXY -1.0309 XXYY -40.3480 + XYYY -7.6912 YYYY -64.0481 XXXZ 10.3898 + XXYZ -3.3409 XYYZ 1.8397 YYYZ -5.1559 + XXZZ -34.8628 XYZZ -1.2540 YYZZ -17.1291 + XZZZ 6.7588 YZZZ -2.8848 ZZZZ -41.9670 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003864 -0.0006024 -0.0001366 -0.0000336 -0.0000408 0.0000328 + 2 -0.0001399 -0.0002020 0.0008315 0.0000129 0.0000266 -0.0000445 + 3 -0.0001009 -0.0000497 0.0008197 0.0000271 -0.0000095 -0.0000285 + 7 8 9 10 + 1 -0.0000772 0.0001795 -0.0000320 0.0003239 + 2 0.0000416 -0.0001848 -0.0000507 -0.0002908 + 3 0.0000426 -0.0000931 -0.0001130 -0.0004946 + Max gradient component = 8.315E-04 + RMS gradient = 2.893E-04 + Gradient time: CPU 5.97 s wall 6.57 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3387836307 -0.2056671609 -0.2383870393 + 2 C 0.0061638848 0.3920756315 0.1922521957 + 3 N -1.0913562762 -0.5606582124 -0.0094775906 + 4 H 2.1548048083 0.5015796240 -0.0882896849 + 5 H 1.3033169320 -0.4814752696 -1.2913978131 + 6 H 1.5500103201 -1.1082980315 0.3342419291 + 7 H -0.1796615858 1.3077840474 -0.3733125388 + 8 H 0.0667363337 0.6910023711 1.2404558306 + 9 H -1.5455450961 -0.7976957237 0.8598325305 + 10 H -1.7992560983 -0.1902497429 -0.6255600788 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149609217 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011580 0.044821 0.055181 0.075588 0.083088 0.084170 + 0.099394 0.134660 0.159411 0.160000 0.160089 0.160739 + 0.164689 0.231984 0.327654 0.340991 0.346647 0.347518 + 0.348170 0.349383 0.355217 0.460557 0.466818 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000698 + Step Taken. Stepsize is 0.010705 + + Maximum Tolerance Cnvgd? + Gradient 0.000517 0.000300 NO + Displacement 0.006264 0.001200 NO + Energy change -0.000022 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009207 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3389523724 -0.2055895838 -0.2386397679 + 2 C 0.0069446206 0.3919929374 0.1910407045 + 3 N -1.0909471331 -0.5621643044 -0.0106081149 + 4 H 2.1555064654 0.5009606165 -0.0881739820 + 5 H 1.3045836883 -0.4820703830 -1.2914934470 + 6 H 1.5487990145 -1.1079907669 0.3348038442 + 7 H -0.1814733644 1.3087232833 -0.3718863988 + 8 H 0.0657505190 0.6908040764 1.2395913801 + 9 H -1.5442044315 -0.7968383966 0.8600800165 + 10 H -1.7999148980 -0.1894299460 -0.6243564942 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8009617245 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521833 + N ( 3) 2.466486 1.468484 + H ( 4) 1.090236 2.169367 3.416974 + H ( 5) 1.089093 2.155403 2.717655 1.771552 + H ( 6) 1.089588 2.155907 2.717627 1.770799 1.759619 + H ( 7) 2.150022 1.092146 2.111370 2.488865 2.502196 3.055120 + H ( 8) 2.147029 1.091881 2.114445 2.483160 3.052332 2.500747 + H ( 9) 3.141553 2.065671 1.009263 4.033773 3.583844 3.152682 + H ( 10) 3.162519 2.065833 1.009085 4.050863 3.188828 3.602447 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743503 + H ( 9) 2.794310 2.224649 + H ( 10) 2.219810 2.780256 1.624157 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.25E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0803089138 3.48E-02 + 2 -134.9331226638 1.34E-02 + 3 -135.0968297229 4.03E-03 + 4 -135.1179148928 2.96E-03 + 5 -135.1493246286 2.76E-04 + 6 -135.1495939686 6.66E-05 + 7 -135.1496122663 1.41E-05 + 8 -135.1496131420 2.00E-06 + 9 -135.1496131593 8.51E-07 + 10 -135.1496131625 2.14E-07 + 11 -135.1496131627 3.32E-08 + 12 -135.1496131624 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.75 s wall 25.57 s + SCF energy in the final basis set = -135.1496131624 + Total energy in the final basis set = -135.1496131624 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.304 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.093 + 3.096 3.124 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.591 3.628 3.662 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.003 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.440 4.487 4.632 4.730 4.752 4.810 4.816 + 4.819 4.827 4.844 4.984 4.988 5.015 5.134 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.471 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.037 13.394 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.314 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.172 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.304 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.093 + 3.096 3.124 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.591 3.628 3.662 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.003 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.440 4.487 4.632 4.730 4.752 4.810 4.816 + 4.819 4.827 4.844 4.984 4.988 5.015 5.134 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.471 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.037 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279645 0.000000 + 2 C -0.144342 0.000000 + 3 N -0.421811 0.000000 + 4 H 0.087178 0.000000 + 5 H 0.104230 0.000000 + 6 H 0.101911 0.000000 + 7 H 0.100954 0.000000 + 8 H 0.101499 0.000000 + 9 H 0.174952 0.000000 + 10 H 0.175073 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7092 Y 1.0218 Z 0.5352 + Tot 1.3540 + Quadrupole Moments (Debye-Ang) + XX -19.0535 XY -0.2954 YY -22.6240 + XZ -0.1907 YZ -1.3144 ZZ -19.6980 + Octopole Moments (Debye-Ang^2) + XXX -15.1055 XXY 1.9028 XYY -1.3870 + YYY 8.8871 XXZ 0.4722 XYZ 1.6458 + YYZ 1.6164 XZZ -4.9008 YZZ 1.5404 + ZZZ 1.7305 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3769 XXXY -1.0898 XXYY -40.3759 + XYYY -7.7371 YYYY -64.1079 XXXZ 10.3632 + XXYZ -3.3386 XYYZ 1.8353 YYYZ -5.1595 + XXZZ -34.8647 XYZZ -1.2738 YYZZ -17.1406 + XZZZ 6.7307 YZZZ -2.8896 ZZZZ -41.9518 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001321 0.0002909 -0.0003349 -0.0000104 -0.0000080 -0.0000160 + 2 -0.0001156 -0.0002039 0.0003900 -0.0000073 0.0000237 -0.0000147 + 3 0.0000071 -0.0004945 0.0006637 0.0000124 0.0000016 -0.0000090 + 7 8 9 10 + 1 -0.0002712 0.0000161 -0.0000516 0.0002531 + 2 0.0001434 -0.0000423 0.0000256 -0.0001989 + 3 0.0003280 -0.0000343 0.0000105 -0.0004854 + Max gradient component = 6.637E-04 + RMS gradient = 2.349E-04 + Gradient time: CPU 5.95 s wall 6.20 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3389523724 -0.2055895838 -0.2386397679 + 2 C 0.0069446206 0.3919929374 0.1910407045 + 3 N -1.0909471331 -0.5621643044 -0.0106081149 + 4 H 2.1555064654 0.5009606165 -0.0881739820 + 5 H 1.3045836883 -0.4820703830 -1.2914934470 + 6 H 1.5487990145 -1.1079907669 0.3348038442 + 7 H -0.1814733644 1.3087232833 -0.3718863988 + 8 H 0.0657505190 0.6908040764 1.2395913801 + 9 H -1.5442044315 -0.7968383966 0.8600800165 + 10 H -1.7999148980 -0.1894299460 -0.6243564942 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149613162 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011871 0.042402 0.050498 0.075452 0.082918 0.084138 + 0.102459 0.134909 0.157905 0.159960 0.160035 0.160435 + 0.164602 0.231643 0.323005 0.340928 0.345268 0.346648 + 0.348150 0.349348 0.350754 0.460722 0.466559 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003170 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.001866 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003258 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8026541699 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521588 + N ( 3) 2.466342 1.468576 + H ( 4) 1.090243 2.169351 3.417001 + H ( 5) 1.089095 2.155415 2.717675 1.771572 + H ( 6) 1.089612 2.155506 2.717206 1.770704 1.759543 + H ( 7) 2.150254 1.092152 2.111659 2.489232 2.503102 3.055131 + H ( 8) 2.146939 1.091968 2.114501 2.483239 3.052433 2.500375 + H ( 9) 3.140818 2.065698 1.009226 4.033280 3.583294 3.151243 + H ( 10) 3.162721 2.065939 1.009048 4.051237 3.189516 3.602353 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743013 + H ( 9) 2.794657 2.224630 + H ( 10) 2.220253 2.780036 1.624316 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0804373573 3.48E-02 + 2 -134.9331319903 1.34E-02 + 3 -135.0968286716 4.03E-03 + 4 -135.1179154704 2.96E-03 + 5 -135.1493250115 2.75E-04 + 6 -135.1495941744 6.66E-05 + 7 -135.1496124771 1.42E-05 + 8 -135.1496133530 2.00E-06 + 9 -135.1496133704 8.51E-07 + 10 -135.1496133736 2.13E-07 + 11 -135.1496133737 3.32E-08 + 12 -135.1496133735 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 25.86 s + SCF energy in the final basis set = -135.1496133735 + Total energy in the final basis set = -135.1496133735 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279606 0.000000 + 2 C -0.144328 0.000000 + 3 N -0.421921 0.000000 + 4 H 0.087182 0.000000 + 5 H 0.104252 0.000000 + 6 H 0.101883 0.000000 + 7 H 0.100977 0.000000 + 8 H 0.101455 0.000000 + 9 H 0.174988 0.000000 + 10 H 0.175118 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7085 Y 1.0211 Z 0.5361 + Tot 1.3535 + Quadrupole Moments (Debye-Ang) + XX -19.0537 XY -0.2952 YY -22.6206 + XZ -0.1916 YZ -1.3161 ZZ -19.7005 + Octopole Moments (Debye-Ang^2) + XXX -15.0993 XXY 1.9024 XYY -1.3904 + YYY 8.8829 XXZ 0.4715 XYZ 1.6485 + YYZ 1.6227 XZZ -4.8973 YZZ 1.5378 + ZZZ 1.7385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3514 XXXY -1.0923 XXYY -40.3734 + XYYY -7.7328 YYYY -64.1088 XXXZ 10.3626 + XXYZ -3.3394 XYYZ 1.8288 YYYZ -5.1635 + XXZZ -34.8638 XYZZ -1.2756 YYZZ -17.1396 + XZZZ 6.7229 YZZZ -2.8920 ZZZZ -41.9484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000193 0.0004400 -0.0004390 0.0000048 0.0000072 -0.0000229 + 2 -0.0000487 -0.0002826 0.0003462 -0.0000202 0.0000082 -0.0000164 + 3 0.0000192 -0.0006391 0.0006950 0.0000156 0.0000041 0.0000008 + 7 8 9 10 + 1 -0.0002689 -0.0000044 -0.0000187 0.0002826 + 2 0.0001928 0.0000072 0.0000219 -0.0002085 + 3 0.0004041 -0.0000125 0.0000002 -0.0004873 + Max gradient component = 6.950E-04 + RMS gradient = 2.656E-04 + Gradient time: CPU 5.87 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149613373 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 0.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011541 0.034096 0.056570 0.075374 0.081919 0.083992 + 0.100006 0.134684 0.157354 0.159708 0.160038 0.160643 + 0.164635 0.229855 0.317211 0.342494 0.346555 0.346980 + 0.348123 0.349458 0.353641 0.460141 0.464676 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001093 + + Maximum Tolerance Cnvgd? + Gradient 0.000023 0.000300 YES + Displacement 0.000687 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521588 + N ( 3) 2.466342 1.468576 + H ( 4) 1.090243 2.169351 3.417001 + H ( 5) 1.089095 2.155415 2.717675 1.771572 + H ( 6) 1.089612 2.155506 2.717206 1.770704 1.759543 + H ( 7) 2.150254 1.092152 2.111659 2.489232 2.503102 3.055131 + H ( 8) 2.146939 1.091968 2.114501 2.483239 3.052433 2.500375 + H ( 9) 3.140818 2.065698 1.009226 4.033280 3.583294 3.151243 + H ( 10) 3.162721 2.065939 1.009048 4.051237 3.189516 3.602353 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743013 + H ( 9) 2.794657 2.224630 + H ( 10) 2.220253 2.780036 1.624316 + + Final energy is -135.149613373489 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091968 +H 1 1.092152 2 105.886463 +N 1 1.468576 2 110.476969 3 119.351948 0 +H 4 1.009048 1 111.645497 2 -116.685020 0 +H 4 1.009226 1 111.613395 2 3.255388 0 +C 1 1.521588 2 109.362266 3 -118.028654 0 +H 7 1.089095 1 110.200575 2 178.378465 0 +H 7 1.089612 1 110.177072 2 -62.881362 0 +H 7 1.090243 1 111.244940 2 57.667634 0 +$end + +PES scan, value: 0.0000 energy: -135.1496133735 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521588 + N ( 3) 2.466342 1.468576 + H ( 4) 1.090243 2.169351 3.417001 + H ( 5) 1.089095 2.155415 2.717675 1.771572 + H ( 6) 1.089612 2.155506 2.717206 1.770704 1.759543 + H ( 7) 2.150254 1.092152 2.111659 2.489232 2.503102 3.055131 + H ( 8) 2.146939 1.091968 2.114501 2.483239 3.052433 2.500375 + H ( 9) 3.140818 2.065698 1.009226 4.033280 3.583294 3.151243 + H ( 10) 3.162721 2.065939 1.009048 4.051237 3.189516 3.602353 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743013 + H ( 9) 2.794657 2.224630 + H ( 10) 2.220253 2.780036 1.624316 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0804373559 3.48E-02 + 2 -134.9331319889 1.34E-02 + 3 -135.0968286703 4.03E-03 + 4 -135.1179154691 2.96E-03 + 5 -135.1493250102 2.75E-04 + 6 -135.1495941731 6.66E-05 + 7 -135.1496124758 1.42E-05 + 8 -135.1496133517 2.00E-06 + 9 -135.1496133690 8.51E-07 + 10 -135.1496133722 2.13E-07 + 11 -135.1496133724 3.32E-08 + 12 -135.1496133721 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.86 s wall 24.01 s + SCF energy in the final basis set = -135.1496133721 + Total energy in the final basis set = -135.1496133721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.513 -0.980 -0.822 -0.683 -0.568 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.156 0.165 0.182 0.229 + 0.245 0.294 0.313 0.351 0.364 0.371 0.459 0.460 + 0.483 0.495 0.504 0.509 0.517 0.532 0.554 0.570 + 0.592 0.623 0.630 0.650 0.714 0.822 0.832 0.888 + 0.892 0.968 1.013 1.016 1.054 1.082 1.094 1.100 + 1.126 1.134 1.151 1.173 1.204 1.212 1.249 1.276 + 1.306 1.326 1.368 1.379 1.419 1.426 1.464 1.536 + 1.547 1.591 1.607 1.631 1.695 1.732 1.810 1.866 + 2.237 2.293 2.305 2.307 2.419 2.442 2.466 2.522 + 2.577 2.641 2.653 2.783 2.795 2.816 2.836 2.838 + 2.896 2.924 2.946 2.984 3.009 3.018 3.080 3.094 + 3.096 3.123 3.143 3.172 3.197 3.242 3.268 3.295 + 3.307 3.334 3.371 3.425 3.438 3.460 3.479 3.493 + 3.504 3.519 3.585 3.590 3.628 3.661 3.716 3.736 + 3.778 3.791 3.811 3.814 3.862 3.867 3.900 3.950 + 3.979 4.002 4.004 4.010 4.043 4.061 4.068 4.117 + 4.135 4.191 4.220 4.239 4.239 4.284 4.319 4.350 + 4.439 4.439 4.487 4.631 4.730 4.751 4.810 4.816 + 4.818 4.826 4.844 4.984 4.988 5.015 5.133 5.144 + 5.254 5.280 5.292 5.307 5.335 5.386 5.400 5.472 + 5.473 5.553 5.654 5.704 5.796 5.838 5.843 5.903 + 5.941 6.111 6.155 6.730 11.664 13.036 13.395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.279606 0.000000 + 2 C -0.144328 0.000000 + 3 N -0.421921 0.000000 + 4 H 0.087182 0.000000 + 5 H 0.104252 0.000000 + 6 H 0.101883 0.000000 + 7 H 0.100977 0.000000 + 8 H 0.101455 0.000000 + 9 H 0.174988 0.000000 + 10 H 0.175118 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7085 Y 1.0211 Z 0.5361 + Tot 1.3535 + Quadrupole Moments (Debye-Ang) + XX -19.0537 XY -0.2952 YY -22.6206 + XZ -0.1916 YZ -1.3161 ZZ -19.7005 + Octopole Moments (Debye-Ang^2) + XXX -15.0993 XXY 1.9024 XYY -1.3904 + YYY 8.8829 XXZ 0.4715 XYZ 1.6485 + YYZ 1.6227 XZZ -4.8973 YZZ 1.5378 + ZZZ 1.7385 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.3514 XXXY -1.0923 XXYY -40.3734 + XYYY -7.7328 YYYY -64.1088 XXXZ 10.3626 + XXYZ -3.3394 XYYZ 1.8288 YYYZ -5.1635 + XXZZ -34.8638 XYZZ -1.2756 YYZZ -17.1396 + XZZZ 6.7229 YZZZ -2.8920 ZZZZ -41.9484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000193 0.0004400 -0.0004390 0.0000048 0.0000072 -0.0000229 + 2 -0.0000487 -0.0002826 0.0003462 -0.0000202 0.0000082 -0.0000164 + 3 0.0000192 -0.0006391 0.0006950 0.0000156 0.0000041 0.0000008 + 7 8 9 10 + 1 -0.0002689 -0.0000044 -0.0000187 0.0002826 + 2 0.0001928 0.0000072 0.0000219 -0.0002085 + 3 0.0004041 -0.0000125 0.0000002 -0.0004873 + Max gradient component = 6.950E-04 + RMS gradient = 2.656E-04 + Gradient time: CPU 5.95 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3388146066 -0.2055330979 -0.2386812306 + 2 C 0.0070167098 0.3921092609 0.1906984392 + 3 N -1.0909607519 -0.5621053322 -0.0108845709 + 4 H 2.1556285250 0.5007132138 -0.0881467774 + 5 H 1.3047912497 -0.4824753445 -1.2914271564 + 6 H 1.5482975569 -1.1078246811 0.3351134215 + 7 H -0.1815155933 1.3092394183 -0.3715511009 + 8 H 0.0656277554 0.6910631740 1.2393093431 + 9 H -1.5434036767 -0.7975921862 0.8599645321 + 10 H -1.8002995284 -0.1891968922 -0.6240371592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149613372 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 0.000 10.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055882 0.072036 0.079585 0.082931 + 0.084159 0.101287 0.134220 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218659 0.302142 0.345651 0.345862 + 0.347846 0.348576 0.349174 0.359112 0.461024 0.461323 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01586106 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01417950 + Step Taken. Stepsize is 0.171942 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171941 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179211 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3497888838 -0.2111858863 -0.2445298721 + 2 C 0.0186338488 0.3900536871 0.1817178913 + 3 N -1.1029883421 -0.5417269651 0.0073899009 + 4 H 2.1682913157 0.4925313916 -0.0913491966 + 5 H 1.3177735632 -0.4874199545 -1.2975274369 + 6 H 1.5551001639 -1.1144536504 0.3292525843 + 7 H -0.2249396016 1.3236754504 -0.3299733389 + 8 H 0.0672160349 0.6931831583 1.2296552788 + 9 H -1.5585098506 -0.7786909769 0.8762187546 + 10 H -1.7863691629 -0.2175687213 -0.6604968249 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6434731506 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521562 + N ( 3) 2.487737 1.468551 + H ( 4) 1.090242 2.169353 3.432304 + H ( 5) 1.089098 2.155433 2.750608 1.771596 + H ( 6) 1.089620 2.155467 2.738073 1.770681 1.759519 + H ( 7) 2.200652 1.092156 2.089141 2.544660 2.568305 3.089918 + H ( 8) 2.153160 1.091980 2.094830 2.489946 3.056856 2.508401 + H ( 9) 3.168018 2.082229 1.009215 4.054780 3.617045 3.179068 + H ( 10) 3.163630 2.082442 1.009039 4.058018 3.180303 3.598531 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.707430 + H ( 9) 2.766451 2.221332 + H ( 10) 2.218725 2.799629 1.651748 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2573 shell pairs + There are 17667 function pairs ( 22129 Cartesian) + Smallest overlap matrix eigenvalue = 8.54E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0752615966 3.47E-02 + 2 -134.9327468345 1.34E-02 + 3 -135.0959991449 4.02E-03 + 4 -135.1169218301 2.95E-03 + 5 -135.1481802310 2.73E-04 + 6 -135.1484436851 6.57E-05 + 7 -135.1484615876 1.40E-05 + 8 -135.1484624366 2.12E-06 + 9 -135.1484624554 9.07E-07 + 10 -135.1484624590 2.07E-07 + 11 -135.1484624592 3.27E-08 + 12 -135.1484624590 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.79 s wall 24.59 s + SCF energy in the final basis set = -135.1484624590 + Total energy in the final basis set = -135.1484624590 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.568 -0.526 + -0.475 -0.444 -0.426 -0.390 -0.297 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.156 0.164 0.182 0.231 + 0.246 0.295 0.310 0.353 0.366 0.370 0.461 0.462 + 0.479 0.498 0.503 0.510 0.527 0.531 0.552 0.573 + 0.591 0.622 0.625 0.649 0.714 0.811 0.831 0.890 + 0.890 0.966 1.018 1.020 1.057 1.080 1.089 1.106 + 1.119 1.131 1.149 1.174 1.203 1.213 1.253 1.275 + 1.315 1.331 1.377 1.383 1.420 1.427 1.456 1.520 + 1.546 1.590 1.606 1.631 1.708 1.736 1.807 1.855 + 2.250 2.292 2.300 2.311 2.416 2.426 2.486 2.518 + 2.568 2.640 2.656 2.776 2.801 2.805 2.829 2.838 + 2.890 2.932 2.947 2.969 3.009 3.021 3.077 3.081 + 3.106 3.122 3.131 3.180 3.221 3.253 3.261 3.285 + 3.297 3.333 3.377 3.424 3.437 3.476 3.480 3.501 + 3.508 3.531 3.575 3.584 3.614 3.647 3.719 3.743 + 3.768 3.786 3.809 3.818 3.855 3.875 3.901 3.946 + 3.986 4.001 4.007 4.012 4.055 4.063 4.066 4.122 + 4.128 4.187 4.214 4.240 4.262 4.287 4.316 4.333 + 4.422 4.448 4.476 4.641 4.697 4.731 4.800 4.806 + 4.822 4.824 4.894 4.985 5.002 5.017 5.114 5.154 + 5.237 5.251 5.299 5.305 5.332 5.378 5.415 5.462 + 5.477 5.515 5.677 5.706 5.796 5.829 5.837 5.910 + 5.974 6.119 6.150 6.704 11.629 13.032 13.378 + + Beta MOs + -- Occupied -- +-14.714 -10.556 -10.515 -0.977 -0.821 -0.685 -0.568 -0.526 + -0.475 -0.444 -0.426 -0.390 -0.297 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.156 0.164 0.182 0.231 + 0.246 0.295 0.310 0.353 0.366 0.370 0.461 0.462 + 0.479 0.498 0.503 0.510 0.527 0.531 0.552 0.573 + 0.591 0.622 0.625 0.649 0.714 0.811 0.831 0.890 + 0.890 0.966 1.018 1.020 1.057 1.080 1.089 1.106 + 1.119 1.131 1.149 1.174 1.203 1.213 1.253 1.275 + 1.315 1.331 1.377 1.383 1.420 1.427 1.456 1.520 + 1.546 1.590 1.606 1.631 1.708 1.736 1.807 1.855 + 2.250 2.292 2.300 2.311 2.416 2.426 2.486 2.518 + 2.568 2.640 2.656 2.776 2.801 2.805 2.829 2.838 + 2.890 2.932 2.947 2.969 3.009 3.021 3.077 3.081 + 3.106 3.122 3.131 3.180 3.221 3.253 3.261 3.285 + 3.297 3.333 3.377 3.424 3.437 3.476 3.480 3.501 + 3.508 3.531 3.575 3.584 3.614 3.647 3.719 3.743 + 3.768 3.786 3.809 3.818 3.855 3.875 3.901 3.946 + 3.986 4.001 4.007 4.012 4.055 4.063 4.066 4.122 + 4.128 4.187 4.214 4.240 4.262 4.287 4.316 4.333 + 4.422 4.448 4.476 4.641 4.697 4.731 4.800 4.806 + 4.822 4.824 4.894 4.985 5.002 5.017 5.114 5.154 + 5.237 5.251 5.299 5.305 5.332 5.378 5.415 5.462 + 5.477 5.515 5.677 5.706 5.796 5.829 5.837 5.910 + 5.974 6.119 6.150 6.704 11.629 13.032 13.378 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.277649 0.000000 + 2 C -0.141953 0.000000 + 3 N -0.437839 0.000000 + 4 H 0.088303 0.000000 + 5 H 0.102735 0.000000 + 6 H 0.103488 0.000000 + 7 H 0.101186 0.000000 + 8 H 0.101798 0.000000 + 9 H 0.180288 0.000000 + 10 H 0.179644 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6651 Y 0.9532 Z 0.4647 + Tot 1.2518 + Quadrupole Moments (Debye-Ang) + XX -19.0367 XY -0.2709 YY -22.5625 + XZ -0.0844 YZ -1.1675 ZZ -19.6083 + Octopole Moments (Debye-Ang^2) + XXX -14.7908 XXY 1.6341 XYY -1.5113 + YYY 8.7028 XXZ 0.3423 XYZ 1.5389 + YYZ 1.5887 XZZ -5.2175 YZZ 1.3129 + ZZZ 1.5651 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.6811 XXXY -0.1705 XXYY -40.5149 + XYYY -7.4553 YYYY -63.3301 XXXZ 11.0591 + XXYZ -3.2455 XYYZ 2.1240 YYYZ -4.8910 + XXZZ -34.8148 XYZZ -0.9699 YYZZ -17.0649 + XZZZ 7.2864 YZZZ -2.8180 ZZZZ -41.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026535 0.0110058 -0.0050624 0.0002838 -0.0004396 0.0007164 + 2 -0.0023122 -0.0036089 0.0053587 -0.0000607 0.0001259 -0.0003446 + 3 0.0025644 -0.0079457 0.0020190 0.0001169 0.0001745 -0.0002401 + 7 8 9 10 + 1 -0.0069592 -0.0028210 0.0005682 0.0000545 + 2 0.0009884 0.0022562 -0.0020584 -0.0003443 + 3 0.0054554 -0.0014841 0.0022296 -0.0028896 + Max gradient component = 1.101E-02 + RMS gradient = 3.597E-03 + Gradient time: CPU 5.85 s wall 6.27 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3497888838 -0.2111858863 -0.2445298721 + 2 C 0.0186338488 0.3900536871 0.1817178913 + 3 N -1.1029883421 -0.5417269651 0.0073899009 + 4 H 2.1682913157 0.4925313916 -0.0913491966 + 5 H 1.3177735632 -0.4874199545 -1.2975274369 + 6 H 1.5551001639 -1.1144536504 0.3292525843 + 7 H -0.2249396016 1.3236754504 -0.3299733389 + 8 H 0.0672160349 0.6931831583 1.2296552788 + 9 H -1.5585098506 -0.7786909769 0.8762187546 + 10 H -1.7863691629 -0.2175687213 -0.6604968249 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148462459 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 9.851 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.969931 0.045000 0.059476 0.072442 0.081749 0.083002 + 0.084161 0.119773 0.147538 0.160000 0.164146 0.225473 + 0.308379 0.345655 0.346403 0.347877 0.348640 0.349202 + 0.360436 0.461200 0.465895 1.035420 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001588 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071288 + Step Taken. Stepsize is 0.071313 + + Maximum Tolerance Cnvgd? + Gradient 0.004554 0.000300 NO + Displacement 0.029149 0.001200 NO + Energy change 0.001151 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.085861 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3403490325 -0.2078009718 -0.2459100239 + 2 C 0.0158318372 0.3933640668 0.1885684856 + 3 N -1.0973698514 -0.5460360452 0.0122131931 + 4 H 2.1606253466 0.4937238570 -0.0935412102 + 5 H 1.3059178655 -0.4822915913 -1.2994728940 + 6 H 1.5422990079 -1.1121503382 0.3268480977 + 7 H -0.2024836981 1.3286151548 -0.3318097499 + 8 H 0.0746590766 0.6928846992 1.2379728482 + 9 H -1.5640223353 -0.7743095892 0.8755867047 + 10 H -1.7718094283 -0.2376017093 -0.6700977106 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7815731524 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518063 + N ( 3) 2.474571 1.467240 + H ( 4) 1.090049 2.165594 3.421523 + H ( 5) 1.089277 2.155310 2.738681 1.771271 + H ( 6) 1.089350 2.148441 2.717965 1.771408 1.759977 + H ( 7) 2.179056 1.092314 2.105585 2.517558 2.547750 3.071715 + H ( 8) 2.148282 1.092897 2.100253 2.482710 3.055433 2.498453 + H ( 9) 3.164500 2.081200 1.007615 4.052174 3.612854 3.172457 + H ( 10) 3.141075 2.081126 1.007744 4.041200 3.150935 3.569601 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716152 + H ( 9) 2.780987 2.229184 + H ( 10) 2.242824 2.813536 1.649355 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17678 function pairs ( 22142 Cartesian) + Smallest overlap matrix eigenvalue = 8.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0827173029 3.48E-02 + 2 -134.9335981033 1.34E-02 + 3 -135.0964364129 4.02E-03 + 4 -135.1174144261 2.95E-03 + 5 -135.1486996973 2.70E-04 + 6 -135.1489577114 6.57E-05 + 7 -135.1489755581 1.40E-05 + 8 -135.1489764064 2.06E-06 + 9 -135.1489764246 8.70E-07 + 10 -135.1489764279 2.11E-07 + 11 -135.1489764281 3.32E-08 + 12 -135.1489764279 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 26.05 s + SCF energy in the final basis set = -135.1489764279 + Total energy in the final basis set = -135.1489764279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.425 -0.391 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.294 0.312 0.352 0.366 0.371 0.461 0.462 + 0.480 0.499 0.503 0.510 0.525 0.532 0.553 0.574 + 0.591 0.624 0.627 0.651 0.714 0.816 0.832 0.886 + 0.893 0.966 1.017 1.018 1.059 1.081 1.090 1.107 + 1.120 1.135 1.151 1.177 1.204 1.214 1.251 1.275 + 1.313 1.330 1.376 1.386 1.420 1.426 1.459 1.523 + 1.545 1.590 1.606 1.631 1.705 1.735 1.809 1.863 + 2.251 2.292 2.304 2.315 2.420 2.432 2.485 2.520 + 2.571 2.637 2.658 2.778 2.799 2.807 2.832 2.840 + 2.891 2.931 2.947 2.972 3.013 3.018 3.076 3.084 + 3.106 3.121 3.134 3.179 3.223 3.250 3.260 3.289 + 3.296 3.335 3.380 3.423 3.438 3.475 3.483 3.503 + 3.508 3.534 3.576 3.589 3.617 3.651 3.724 3.747 + 3.775 3.790 3.811 3.818 3.856 3.874 3.903 3.946 + 3.985 4.002 4.008 4.012 4.052 4.063 4.068 4.124 + 4.131 4.190 4.218 4.242 4.267 4.287 4.321 4.336 + 4.420 4.452 4.476 4.641 4.705 4.733 4.804 4.806 + 4.821 4.823 4.884 4.989 5.000 5.018 5.113 5.153 + 5.239 5.259 5.300 5.304 5.338 5.385 5.413 5.467 + 5.472 5.525 5.678 5.709 5.796 5.834 5.843 5.912 + 5.978 6.126 6.148 6.709 11.655 13.060 13.414 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.514 -0.978 -0.822 -0.684 -0.569 -0.527 + -0.476 -0.443 -0.425 -0.391 -0.297 + -- Virtual -- + 0.067 0.105 0.107 0.125 0.156 0.165 0.181 0.231 + 0.247 0.294 0.312 0.352 0.366 0.371 0.461 0.462 + 0.480 0.499 0.503 0.510 0.525 0.532 0.553 0.574 + 0.591 0.624 0.627 0.651 0.714 0.816 0.832 0.886 + 0.893 0.966 1.017 1.018 1.059 1.081 1.090 1.107 + 1.120 1.135 1.151 1.177 1.204 1.214 1.251 1.275 + 1.313 1.330 1.376 1.386 1.420 1.426 1.459 1.523 + 1.545 1.590 1.606 1.631 1.705 1.735 1.809 1.863 + 2.251 2.292 2.304 2.315 2.420 2.432 2.485 2.520 + 2.571 2.637 2.658 2.778 2.799 2.807 2.832 2.840 + 2.891 2.931 2.947 2.972 3.013 3.018 3.076 3.084 + 3.106 3.121 3.134 3.179 3.223 3.250 3.260 3.289 + 3.296 3.335 3.380 3.423 3.438 3.475 3.483 3.503 + 3.508 3.534 3.576 3.589 3.617 3.651 3.724 3.747 + 3.775 3.790 3.811 3.818 3.856 3.874 3.903 3.946 + 3.985 4.002 4.008 4.012 4.052 4.063 4.068 4.124 + 4.131 4.190 4.218 4.242 4.267 4.287 4.321 4.336 + 4.420 4.452 4.476 4.641 4.705 4.733 4.804 4.806 + 4.821 4.823 4.884 4.989 5.000 5.018 5.113 5.153 + 5.239 5.259 5.300 5.304 5.338 5.385 5.413 5.467 + 5.472 5.525 5.678 5.709 5.796 5.834 5.843 5.912 + 5.978 6.126 6.148 6.709 11.655 13.060 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.277108 0.000000 + 2 C -0.141722 0.000000 + 3 N -0.436964 0.000000 + 4 H 0.087294 0.000000 + 5 H 0.102303 0.000000 + 6 H 0.102937 0.000000 + 7 H 0.100858 0.000000 + 8 H 0.102101 0.000000 + 9 H 0.180580 0.000000 + 10 H 0.179720 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6879 Y 0.9464 Z 0.4394 + Tot 1.2497 + Quadrupole Moments (Debye-Ang) + XX -19.0843 XY -0.1666 YY -22.5866 + XZ -0.0584 YZ -1.1217 ZZ -19.5476 + Octopole Moments (Debye-Ang^2) + XXX -14.8072 XXY 1.5012 XYY -1.4949 + YYY 8.7055 XXZ 0.3019 XYZ 1.4707 + YYZ 1.4763 XZZ -5.2389 YZZ 1.2962 + ZZZ 1.4171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.2508 XXXY -0.2036 XXYY -40.2550 + XYYY -7.6292 YYYY -63.6535 XXXZ 11.0199 + XXYZ -3.1391 XYYZ 2.1865 YYYZ -4.8920 + XXZZ -34.4609 XYZZ -0.9945 YYZZ -17.1305 + XZZZ 7.4390 YZZZ -2.8011 ZZZZ -42.0432 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001905 0.0083742 -0.0052346 -0.0001150 -0.0001384 0.0000228 + 2 -0.0009496 -0.0033824 0.0037631 -0.0000429 0.0000430 -0.0000176 + 3 0.0017319 -0.0065414 0.0020578 0.0001262 0.0000350 0.0000113 + 7 8 9 10 + 1 -0.0035416 -0.0016154 0.0011728 0.0008847 + 2 0.0011635 0.0021962 -0.0020211 -0.0007521 + 3 0.0041099 -0.0005749 0.0009203 -0.0018760 + Max gradient component = 8.374E-03 + RMS gradient = 2.732E-03 + Gradient time: CPU 5.97 s wall 6.22 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3403490325 -0.2078009718 -0.2459100239 + 2 C 0.0158318372 0.3933640668 0.1885684856 + 3 N -1.0973698514 -0.5460360452 0.0122131931 + 4 H 2.1606253466 0.4937238570 -0.0935412102 + 5 H 1.3059178655 -0.4822915913 -1.2994728940 + 6 H 1.5422990079 -1.1121503382 0.3268480977 + 7 H -0.2024836981 1.3286151548 -0.3318097499 + 8 H 0.0746590766 0.6928846992 1.2379728482 + 9 H -1.5640223353 -0.7743095892 0.8755867047 + 10 H -1.7718094283 -0.2376017093 -0.6700977106 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148976428 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957333 0.034230 0.045004 0.071777 0.077291 0.083078 + 0.084166 0.105579 0.132929 0.159894 0.160000 0.164517 + 0.230430 0.327531 0.345568 0.347317 0.348332 0.349101 + 0.349878 0.363000 0.461116 0.468297 1.053322 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000007 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00069964 + Step Taken. Stepsize is 0.136320 + + Maximum Tolerance Cnvgd? + Gradient 0.002255 0.000300 NO + Displacement 0.060513 0.001200 NO + Energy change -0.000514 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.132305 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3325371192 -0.2027599700 -0.2474518466 + 2 C 0.0085161990 0.3923636866 0.2023364914 + 3 N -1.0917151431 -0.5538431453 0.0216806938 + 4 H 2.1535552886 0.4992798600 -0.0991257026 + 5 H 1.2910818060 -0.4714802479 -1.3023502683 + 6 H 1.5421335655 -1.1102984437 0.3175006471 + 7 H -0.1777686421 1.3240038470 -0.3382041671 + 8 H 0.0799253258 0.6814229047 1.2538050347 + 9 H -1.5859174350 -0.7460385446 0.8769102737 + 10 H -1.7483512307 -0.2642524140 -0.6847434157 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9007940683 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519708 + N ( 3) 2.464283 1.462345 + H ( 4) 1.090381 2.168756 3.414007 + H ( 5) 1.089376 2.157611 2.727190 1.770306 + H ( 6) 1.089370 2.150172 2.708193 1.771484 1.759270 + H ( 7) 2.149481 1.093087 2.119227 2.484431 2.512143 3.051858 + H ( 8) 2.145830 1.092813 2.101607 2.482648 3.054507 2.494992 + H ( 9) 3.174385 2.072011 1.006277 4.060434 3.619625 3.198488 + H ( 10) 3.112375 2.074762 1.007010 4.018806 3.108462 3.542256 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.736033 + H ( 9) 2.782887 2.225922 + H ( 10) 2.260393 2.827520 1.642335 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0892975063 3.49E-02 + 2 -134.9340141167 1.34E-02 + 3 -135.0967612908 4.02E-03 + 4 -135.1178552134 2.95E-03 + 5 -135.1491361904 2.68E-04 + 6 -135.1493891603 6.54E-05 + 7 -135.1494068446 1.40E-05 + 8 -135.1494076943 1.97E-06 + 9 -135.1494077117 8.25E-07 + 10 -135.1494077147 2.17E-07 + 11 -135.1494077149 3.36E-08 + 12 -135.1494077146 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.76 s wall 26.09 s + SCF energy in the final basis set = -135.1494077146 + Total energy in the final basis set = -135.1494077146 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.294 0.314 0.352 0.366 0.372 0.460 0.461 + 0.479 0.500 0.504 0.510 0.521 0.533 0.554 0.573 + 0.591 0.625 0.630 0.653 0.714 0.821 0.833 0.882 + 0.895 0.966 1.014 1.017 1.060 1.078 1.090 1.109 + 1.125 1.136 1.152 1.179 1.205 1.216 1.249 1.274 + 1.309 1.329 1.374 1.386 1.419 1.427 1.464 1.526 + 1.547 1.590 1.606 1.631 1.699 1.735 1.810 1.870 + 2.250 2.293 2.307 2.313 2.423 2.439 2.478 2.522 + 2.578 2.634 2.657 2.781 2.796 2.812 2.835 2.844 + 2.894 2.927 2.948 2.976 3.011 3.020 3.076 3.089 + 3.104 3.121 3.138 3.173 3.219 3.244 3.260 3.292 + 3.302 3.336 3.383 3.423 3.440 3.468 3.482 3.502 + 3.506 3.533 3.578 3.597 3.621 3.659 3.724 3.749 + 3.783 3.792 3.812 3.814 3.860 3.872 3.905 3.949 + 3.979 3.998 4.005 4.013 4.048 4.062 4.070 4.125 + 4.135 4.192 4.228 4.243 4.264 4.285 4.325 4.340 + 4.420 4.450 4.479 4.642 4.717 4.742 4.807 4.813 + 4.816 4.824 4.864 4.989 4.998 5.020 5.116 5.150 + 5.242 5.273 5.295 5.305 5.339 5.389 5.406 5.470 + 5.474 5.537 5.676 5.714 5.794 5.838 5.849 5.913 + 5.977 6.130 6.156 6.716 11.690 13.099 13.419 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.980 -0.822 -0.683 -0.571 -0.528 + -0.476 -0.441 -0.425 -0.392 -0.298 + -- Virtual -- + 0.067 0.105 0.107 0.126 0.156 0.165 0.181 0.230 + 0.247 0.294 0.314 0.352 0.366 0.372 0.460 0.461 + 0.479 0.500 0.504 0.510 0.521 0.533 0.554 0.573 + 0.591 0.625 0.630 0.653 0.714 0.821 0.833 0.882 + 0.895 0.966 1.014 1.017 1.060 1.078 1.090 1.109 + 1.125 1.136 1.152 1.179 1.205 1.216 1.249 1.274 + 1.309 1.329 1.374 1.386 1.419 1.427 1.464 1.526 + 1.547 1.590 1.606 1.631 1.699 1.735 1.810 1.870 + 2.250 2.293 2.307 2.313 2.423 2.439 2.478 2.522 + 2.578 2.634 2.657 2.781 2.796 2.812 2.835 2.844 + 2.894 2.927 2.948 2.976 3.011 3.020 3.076 3.089 + 3.104 3.121 3.138 3.173 3.219 3.244 3.260 3.292 + 3.302 3.336 3.383 3.423 3.440 3.468 3.482 3.502 + 3.506 3.533 3.578 3.597 3.621 3.659 3.724 3.749 + 3.783 3.792 3.812 3.814 3.860 3.872 3.905 3.949 + 3.979 3.998 4.005 4.013 4.048 4.062 4.070 4.125 + 4.135 4.192 4.228 4.243 4.264 4.285 4.325 4.340 + 4.420 4.450 4.479 4.642 4.717 4.742 4.807 4.813 + 4.816 4.824 4.864 4.989 4.998 5.020 5.116 5.150 + 5.242 5.273 5.295 5.305 5.339 5.389 5.406 5.470 + 5.474 5.537 5.676 5.714 5.794 5.838 5.849 5.913 + 5.977 6.130 6.156 6.716 11.690 13.099 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.278716 0.000000 + 2 C -0.141608 0.000000 + 3 N -0.431150 0.000000 + 4 H 0.086694 0.000000 + 5 H 0.101748 0.000000 + 6 H 0.102663 0.000000 + 7 H 0.099379 0.000000 + 8 H 0.102909 0.000000 + 9 H 0.179590 0.000000 + 10 H 0.178491 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7259 Y 0.9625 Z 0.3961 + Tot 1.2690 + Quadrupole Moments (Debye-Ang) + XX -19.1002 XY -0.0970 YY -22.7224 + XZ -0.0367 YZ -1.0156 ZZ -19.4452 + Octopole Moments (Debye-Ang^2) + XXX -14.8515 XXY 1.4305 XYY -1.3576 + YYY 8.8418 XXZ 0.3037 XYZ 1.3242 + YYZ 1.2043 XZZ -5.3157 YZZ 1.3415 + ZZZ 1.1491 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0636 XXXY -0.3469 XXYY -40.1260 + XYYY -7.9699 YYYY -63.9942 XXXZ 10.9340 + XXYZ -2.9636 XYYZ 2.4213 YYYZ -4.7821 + XXZZ -34.1419 XYZZ -1.0316 YYZZ -17.2439 + XZZZ 7.7779 YZZZ -2.7135 ZZZZ -42.3043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010600 0.0008549 -0.0030557 0.0000932 0.0001964 -0.0002572 + 2 0.0006702 -0.0031935 0.0033632 -0.0000922 -0.0000833 0.0001060 + 3 0.0000729 -0.0023007 0.0015769 0.0000712 0.0000278 0.0001333 + 7 8 9 10 + 1 0.0004004 -0.0002370 0.0018836 0.0011816 + 2 0.0005308 0.0010830 -0.0014890 -0.0008953 + 3 0.0009912 0.0004057 -0.0004229 -0.0005555 + Max gradient component = 3.363E-03 + RMS gradient = 1.321E-03 + Gradient time: CPU 5.87 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3325371192 -0.2027599700 -0.2474518466 + 2 C 0.0085161990 0.3923636866 0.2023364914 + 3 N -1.0917151431 -0.5538431453 0.0216806938 + 4 H 2.1535552886 0.4992798600 -0.0991257026 + 5 H 1.2910818060 -0.4714802479 -1.3023502683 + 6 H 1.5421335655 -1.1102984437 0.3175006471 + 7 H -0.1777686421 1.3240038470 -0.3382041671 + 8 H 0.0799253258 0.6814229047 1.2538050347 + 9 H -1.5859174350 -0.7460385446 0.8769102737 + 10 H -1.7483512307 -0.2642524140 -0.6847434157 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149407715 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943699 0.020903 0.045001 0.072752 0.079181 0.083148 + 0.084180 0.115330 0.137754 0.159975 0.160000 0.160709 + 0.166975 0.231705 0.330810 0.345613 0.347781 0.348411 + 0.349136 0.354721 0.364864 0.461343 0.476209 1.077662 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000057 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00017184 + Step Taken. Stepsize is 0.083279 + + Maximum Tolerance Cnvgd? + Gradient 0.001443 0.000300 NO + Displacement 0.042769 0.001200 NO + Energy change -0.000431 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075197 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3321926325 -0.2014942234 -0.2477099210 + 2 C 0.0065269362 0.3901971773 0.2092169324 + 3 N -1.0889171902 -0.5611800617 0.0261524495 + 4 H 2.1509987851 0.5037323658 -0.1026191998 + 5 H 1.2846604247 -0.4662371715 -1.3034843645 + 6 H 1.5496637220 -1.1105795897 0.3118711400 + 7 H -0.1739229518 1.3183828790 -0.3399435179 + 8 H 0.0823063892 0.6733219258 1.2608790223 + 9 H -1.6033641068 -0.7237903271 0.8765369095 + 10 H -1.7361477879 -0.2739554416 -0.6905417101 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8914621212 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521930 + N ( 3) 2.462955 1.462405 + H ( 4) 1.090339 2.169998 3.412869 + H ( 5) 1.089499 2.157631 2.722282 1.770158 + H ( 6) 1.089431 2.155027 2.710274 1.771838 1.759198 + H ( 7) 2.141709 1.093466 2.122262 2.474922 2.498148 3.048848 + H ( 8) 2.145544 1.091740 2.102453 2.483420 3.052902 2.497210 + H ( 9) 3.186568 2.068341 1.007101 4.069496 3.627604 3.226459 + H ( 10) 3.100978 2.070647 1.007500 4.007538 3.088358 3.535722 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744818 + H ( 9) 2.773734 2.222864 + H ( 10) 2.258098 2.830575 1.635762 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.39E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874763820 3.49E-02 + 2 -134.9337233374 1.34E-02 + 3 -135.0968162770 4.03E-03 + 4 -135.1179504447 2.96E-03 + 5 -135.1492648614 2.69E-04 + 6 -135.1495215978 6.56E-05 + 7 -135.1495393691 1.40E-05 + 8 -135.1495402239 1.96E-06 + 9 -135.1495402410 8.19E-07 + 10 -135.1495402440 2.18E-07 + 11 -135.1495402442 3.36E-08 + 12 -135.1495402439 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.74 s wall 25.61 s + SCF energy in the final basis set = -135.1495402439 + Total energy in the final basis set = -135.1495402439 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.981 -0.822 -0.682 -0.570 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.165 0.181 0.229 + 0.247 0.295 0.314 0.352 0.366 0.372 0.459 0.461 + 0.480 0.499 0.504 0.509 0.520 0.533 0.555 0.571 + 0.591 0.625 0.632 0.653 0.714 0.823 0.833 0.882 + 0.895 0.966 1.012 1.016 1.058 1.074 1.089 1.111 + 1.128 1.135 1.153 1.180 1.205 1.216 1.249 1.273 + 1.307 1.328 1.372 1.385 1.419 1.427 1.465 1.529 + 1.548 1.591 1.605 1.632 1.695 1.734 1.809 1.870 + 2.247 2.293 2.306 2.311 2.424 2.442 2.472 2.522 + 2.580 2.635 2.655 2.782 2.795 2.815 2.836 2.844 + 2.896 2.925 2.948 2.979 3.008 3.021 3.077 3.091 + 3.102 3.121 3.141 3.170 3.212 3.242 3.261 3.293 + 3.305 3.335 3.383 3.424 3.439 3.461 3.480 3.501 + 3.505 3.529 3.580 3.596 3.624 3.662 3.722 3.746 + 3.783 3.792 3.812 3.814 3.860 3.870 3.904 3.951 + 3.976 3.997 4.004 4.014 4.045 4.060 4.070 4.123 + 4.135 4.191 4.231 4.241 4.253 4.284 4.324 4.344 + 4.423 4.446 4.481 4.640 4.721 4.749 4.809 4.811 + 4.819 4.827 4.854 4.985 4.996 5.019 5.120 5.146 + 5.246 5.279 5.292 5.304 5.338 5.388 5.401 5.469 + 5.475 5.543 5.669 5.712 5.794 5.836 5.850 5.910 + 5.968 6.125 6.157 6.722 11.696 13.091 13.406 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.513 -0.981 -0.822 -0.682 -0.570 -0.528 + -0.476 -0.440 -0.425 -0.393 -0.299 + -- Virtual -- + 0.066 0.105 0.107 0.126 0.156 0.165 0.181 0.229 + 0.247 0.295 0.314 0.352 0.366 0.372 0.459 0.461 + 0.480 0.499 0.504 0.509 0.520 0.533 0.555 0.571 + 0.591 0.625 0.632 0.653 0.714 0.823 0.833 0.882 + 0.895 0.966 1.012 1.016 1.058 1.074 1.089 1.111 + 1.128 1.135 1.153 1.180 1.205 1.216 1.249 1.273 + 1.307 1.328 1.372 1.385 1.419 1.427 1.465 1.529 + 1.548 1.591 1.605 1.632 1.695 1.734 1.809 1.870 + 2.247 2.293 2.306 2.311 2.424 2.442 2.472 2.522 + 2.580 2.635 2.655 2.782 2.795 2.815 2.836 2.844 + 2.896 2.925 2.948 2.979 3.008 3.021 3.077 3.091 + 3.102 3.121 3.141 3.170 3.212 3.242 3.261 3.293 + 3.305 3.335 3.383 3.424 3.439 3.461 3.480 3.501 + 3.505 3.529 3.580 3.596 3.624 3.662 3.722 3.746 + 3.783 3.792 3.812 3.814 3.860 3.870 3.904 3.951 + 3.976 3.997 4.004 4.014 4.045 4.060 4.070 4.123 + 4.135 4.191 4.231 4.241 4.253 4.284 4.324 4.344 + 4.423 4.446 4.481 4.640 4.721 4.749 4.809 4.811 + 4.819 4.827 4.854 4.985 4.996 5.019 5.120 5.146 + 5.246 5.279 5.292 5.304 5.338 5.388 5.401 5.469 + 5.475 5.543 5.669 5.712 5.794 5.836 5.850 5.910 + 5.968 6.125 6.157 6.722 11.696 13.091 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.280004 0.000000 + 2 C -0.142192 0.000000 + 3 N -0.427138 0.000000 + 4 H 0.086853 0.000000 + 5 H 0.101562 0.000000 + 6 H 0.103258 0.000000 + 7 H 0.098654 0.000000 + 8 H 0.103713 0.000000 + 9 H 0.178322 0.000000 + 10 H 0.176974 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7370 Y 0.9968 Z 0.3767 + Tot 1.2956 + Quadrupole Moments (Debye-Ang) + XX -19.0783 XY -0.1273 YY -22.8244 + XZ -0.0345 YZ -0.9478 ZZ -19.4122 + Octopole Moments (Debye-Ang^2) + XXX -14.9341 XXY 1.4917 XYY -1.2413 + YYY 9.0544 XXZ 0.3570 XYZ 1.2377 + YYZ 1.0534 XZZ -5.3562 YZZ 1.4183 + ZZZ 1.0137 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.8476 XXXY -0.5367 XXYY -40.1889 + XYYY -8.2478 YYYY -64.2563 XXXZ 10.8221 + XXYZ -2.8870 XYYZ 2.5803 YYYZ -4.6962 + XXZZ -34.0953 XYZZ -1.0822 YYZZ -17.3316 + XZZZ 7.9486 YZZZ -2.6534 ZZZZ -42.4262 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005217 -0.0017983 -0.0016022 0.0000522 0.0000922 -0.0000661 + 2 0.0007023 -0.0019642 0.0029007 -0.0000759 -0.0000757 -0.0000333 + 3 -0.0002387 0.0000658 0.0005302 0.0000633 -0.0000181 0.0000617 + 7 8 9 10 + 1 0.0011943 0.0002648 0.0015566 0.0008283 + 2 0.0000954 0.0003897 -0.0012384 -0.0007006 + 3 -0.0003819 0.0002703 -0.0004159 0.0000633 + Max gradient component = 2.901E-03 + RMS gradient = 9.382E-04 + Gradient time: CPU 5.97 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3321926325 -0.2014942234 -0.2477099210 + 2 C 0.0065269362 0.3901971773 0.2092169324 + 3 N -1.0889171902 -0.5611800617 0.0261524495 + 4 H 2.1509987851 0.5037323658 -0.1026191998 + 5 H 1.2846604247 -0.4662371715 -1.3034843645 + 6 H 1.5496637220 -1.1105795897 0.3118711400 + 7 H -0.1739229518 1.3183828790 -0.3399435179 + 8 H 0.0823063892 0.6733219258 1.2608790223 + 9 H -1.6033641068 -0.7237903271 0.8765369095 + 10 H -1.7361477879 -0.2739554416 -0.6905417101 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149540244 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009470 0.045000 0.073021 0.081882 0.083031 0.084172 + 0.118380 0.137682 0.159874 0.159999 0.160000 0.161410 + 0.164707 0.231256 0.326593 0.345779 0.346699 0.348240 + 0.349095 0.349689 0.371736 0.461224 0.466607 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00022517 + Step Taken. Stepsize is 0.138659 + + Maximum Tolerance Cnvgd? + Gradient 0.001684 0.000300 NO + Displacement 0.070676 0.001200 NO + Energy change -0.000133 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.118050 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3338006160 -0.2003181014 -0.2485926623 + 2 C 0.0060573916 0.3852113614 0.2178862538 + 3 N -1.0834502949 -0.5770323403 0.0322807871 + 4 H 2.1483963626 0.5106553786 -0.1086730309 + 5 H 1.2778459528 -0.4597336533 -1.3054150157 + 6 H 1.5619872876 -1.1105534594 0.3042927503 + 7 H -0.1765202384 1.3082883610 -0.3393064389 + 8 H 0.0839410336 0.6601454791 1.2699328718 + 9 H -1.6303264147 -0.6847323829 0.8736695137 + 10 H -1.7177348431 -0.2835331100 -0.6957172884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8472099798 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524254 + N ( 3) 2.462500 1.465397 + H ( 4) 1.090242 2.170713 3.412882 + H ( 5) 1.089633 2.156809 2.716415 1.769662 + H ( 6) 1.089165 2.160022 2.712374 1.772776 1.759392 + H ( 7) 2.136631 1.093558 2.124861 2.468734 2.484844 3.047528 + H ( 8) 2.146734 1.090164 2.103615 2.486941 3.051550 2.500491 + H ( 9) 3.206272 2.062179 1.009261 4.083221 3.640948 3.270532 + H ( 10) 3.085241 2.062365 1.009178 3.990279 3.062072 3.527118 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754303 + H ( 9) 2.748999 2.214596 + H ( 10) 2.244163 2.828488 1.622213 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17679 function pairs ( 22143 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0823907370 3.48E-02 + 2 -134.9330106791 1.34E-02 + 3 -135.0968186990 4.03E-03 + 4 -135.1179935801 2.96E-03 + 5 -135.1494013868 2.75E-04 + 6 -135.1496692191 6.63E-05 + 7 -135.1496873545 1.41E-05 + 8 -135.1496882256 1.96E-06 + 9 -135.1496882426 8.29E-07 + 10 -135.1496882456 2.17E-07 + 11 -135.1496882458 3.35E-08 + 12 -135.1496882456 4.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 25.05 s + SCF energy in the final basis set = -135.1496882456 + Total energy in the final basis set = -135.1496882456 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.513 -0.981 -0.822 -0.682 -0.569 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.156 0.165 0.181 0.228 + 0.245 0.295 0.314 0.352 0.365 0.371 0.456 0.460 + 0.483 0.496 0.503 0.509 0.518 0.532 0.555 0.569 + 0.591 0.624 0.633 0.652 0.715 0.823 0.834 0.883 + 0.895 0.967 1.007 1.015 1.053 1.066 1.088 1.113 + 1.131 1.135 1.156 1.180 1.203 1.214 1.249 1.272 + 1.306 1.326 1.368 1.381 1.418 1.428 1.466 1.532 + 1.551 1.592 1.603 1.635 1.691 1.732 1.809 1.868 + 2.239 2.292 2.302 2.310 2.424 2.445 2.464 2.523 + 2.581 2.637 2.653 2.783 2.794 2.819 2.836 2.842 + 2.898 2.922 2.948 2.984 3.006 3.021 3.079 3.087 + 3.102 3.122 3.146 3.166 3.199 3.241 3.263 3.296 + 3.311 3.332 3.379 3.424 3.437 3.449 3.477 3.499 + 3.501 3.522 3.584 3.590 3.628 3.666 3.716 3.739 + 3.778 3.793 3.812 3.816 3.859 3.868 3.900 3.953 + 3.975 3.995 4.002 4.015 4.040 4.058 4.071 4.117 + 4.134 4.188 4.223 4.239 4.242 4.283 4.320 4.353 + 4.431 4.439 4.486 4.636 4.725 4.762 4.803 4.812 + 4.828 4.829 4.848 4.977 4.992 5.016 5.126 5.144 + 5.251 5.284 5.291 5.306 5.338 5.383 5.394 5.465 + 5.477 5.556 5.652 5.707 5.796 5.833 5.848 5.903 + 5.944 6.112 6.157 6.732 11.691 13.051 13.386 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.513 -0.981 -0.822 -0.682 -0.569 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.156 0.165 0.181 0.228 + 0.245 0.295 0.314 0.352 0.365 0.371 0.456 0.460 + 0.483 0.496 0.503 0.509 0.518 0.532 0.555 0.569 + 0.591 0.624 0.633 0.652 0.715 0.823 0.834 0.883 + 0.895 0.967 1.007 1.015 1.053 1.066 1.088 1.113 + 1.131 1.135 1.156 1.180 1.203 1.214 1.249 1.272 + 1.306 1.326 1.368 1.381 1.418 1.428 1.466 1.532 + 1.551 1.592 1.603 1.635 1.691 1.732 1.809 1.868 + 2.239 2.292 2.302 2.310 2.424 2.445 2.464 2.523 + 2.581 2.637 2.653 2.783 2.794 2.819 2.836 2.842 + 2.898 2.922 2.948 2.984 3.006 3.021 3.079 3.087 + 3.102 3.122 3.146 3.166 3.199 3.241 3.263 3.296 + 3.311 3.332 3.379 3.424 3.437 3.449 3.477 3.499 + 3.501 3.522 3.584 3.590 3.628 3.666 3.716 3.739 + 3.778 3.793 3.812 3.816 3.859 3.868 3.900 3.953 + 3.975 3.995 4.002 4.015 4.040 4.058 4.071 4.117 + 4.134 4.188 4.223 4.239 4.242 4.283 4.320 4.353 + 4.431 4.439 4.486 4.636 4.725 4.762 4.803 4.812 + 4.828 4.829 4.848 4.977 4.992 5.016 5.126 5.144 + 5.251 5.284 5.291 5.306 5.338 5.383 5.394 5.465 + 5.477 5.556 5.652 5.707 5.796 5.833 5.848 5.903 + 5.944 6.112 6.157 6.732 11.691 13.051 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282026 0.000000 + 2 C -0.143612 0.000000 + 3 N -0.419737 0.000000 + 4 H 0.087437 0.000000 + 5 H 0.101568 0.000000 + 6 H 0.104745 0.000000 + 7 H 0.097737 0.000000 + 8 H 0.104716 0.000000 + 9 H 0.175423 0.000000 + 10 H 0.173751 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7412 Y 1.0766 Z 0.3495 + Tot 1.3529 + Quadrupole Moments (Debye-Ang) + XX -19.0268 XY -0.2430 YY -23.0013 + XZ -0.0440 YZ -0.8380 ZZ -19.3925 + Octopole Moments (Debye-Ang^2) + XXX -15.0840 XXY 1.7172 XYY -1.0340 + YYY 9.5430 XXZ 0.4592 XYZ 1.0982 + YYZ 0.8395 XZZ -5.3888 YZZ 1.5886 + ZZZ 0.8319 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.5802 XXXY -1.0095 XXYY -40.3912 + XYYY -8.7842 YYYY -64.7867 XXXZ 10.6113 + XXYZ -2.7648 XYYZ 2.8422 YYYZ -4.5452 + XXZZ -34.1020 XYZZ -1.2274 YYZZ -17.4958 + XZZZ 8.1944 YZZZ -2.5489 ZZZZ -42.6028 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004481 -0.0036372 0.0009587 -0.0000532 -0.0000875 0.0001036 + 2 0.0001598 0.0002987 0.0011269 0.0000338 0.0000158 -0.0000998 + 3 -0.0003587 0.0027196 -0.0013448 -0.0000044 -0.0000759 -0.0001002 + 7 8 9 10 + 1 0.0014268 0.0004713 0.0004845 -0.0001151 + 2 -0.0006115 -0.0004187 -0.0006930 0.0001880 + 3 -0.0017716 -0.0000688 0.0000476 0.0009572 + Max gradient component = 3.637E-03 + RMS gradient = 1.045E-03 + Gradient time: CPU 5.97 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3338006160 -0.2003181014 -0.2485926623 + 2 C 0.0060573916 0.3852113614 0.2178862538 + 3 N -1.0834502949 -0.5770323403 0.0322807871 + 4 H 2.1483963626 0.5106553786 -0.1086730309 + 5 H 1.2778459528 -0.4597336533 -1.3054150157 + 6 H 1.5619872876 -1.1105534594 0.3042927503 + 7 H -0.1765202384 1.3082883610 -0.3393064389 + 8 H 0.0839410336 0.6601454791 1.2699328718 + 9 H -1.6303264147 -0.6847323829 0.8736695137 + 10 H -1.7177348431 -0.2835331100 -0.6957172884 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149688246 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007866 0.045002 0.072176 0.080449 0.083292 0.084174 + 0.108922 0.134785 0.159871 0.159999 0.160261 0.161743 + 0.164536 0.230899 0.326531 0.345235 0.346095 0.348099 + 0.348885 0.349253 0.373241 0.461941 0.464650 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006736 + Step Taken. Stepsize is 0.063600 + + Maximum Tolerance Cnvgd? + Gradient 0.001492 0.000300 NO + Displacement 0.028993 0.001200 NO + Energy change -0.000148 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049103 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3352386894 -0.1999275032 -0.2493139930 + 2 C 0.0074957035 0.3824509399 0.2195658001 + 3 N -1.0807775149 -0.5863653056 0.0336577470 + 4 H 2.1485419233 0.5127383851 -0.1107863602 + 5 H 1.2775908005 -0.4577647849 -1.3064289262 + 6 H 1.5658793369 -1.1101612920 0.3020836224 + 7 H -0.1816698338 1.3045349898 -0.3365928873 + 8 H 0.0835025701 0.6549874208 1.2721692070 + 9 H -1.6393800843 -0.6665531876 0.8713825301 + 10 H -1.7124247374 -0.2855421294 -0.6953789993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8133490211 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523783 + N ( 3) 2.463035 1.468845 + H ( 4) 1.090204 2.170296 3.414293 + H ( 5) 1.089631 2.155867 2.715561 1.769179 + H ( 6) 1.088926 2.159458 2.711311 1.773065 1.759558 + H ( 7) 2.138232 1.093314 2.126261 2.471400 2.485100 3.048376 + H ( 8) 2.147704 1.089967 2.104855 2.489415 3.051759 2.500851 + H ( 9) 3.212796 2.058513 1.010074 4.087021 3.646255 3.285510 + H ( 10) 3.081324 2.059482 1.010429 3.985733 3.056671 3.524515 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755091 + H ( 9) 2.733004 2.208036 + H ( 10) 2.236131 2.825101 1.614078 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17670 function pairs ( 22134 Cartesian) + Smallest overlap matrix eigenvalue = 8.17E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0792256648 3.48E-02 + 2 -134.9325959546 1.34E-02 + 3 -135.0967940356 4.03E-03 + 4 -135.1179680702 2.96E-03 + 5 -135.1494322655 2.78E-04 + 6 -135.1497075907 6.69E-05 + 7 -135.1497260395 1.42E-05 + 8 -135.1497269215 1.99E-06 + 9 -135.1497269387 8.44E-07 + 10 -135.1497269418 2.15E-07 + 11 -135.1497269420 3.34E-08 + 12 -135.1497269418 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.84 s wall 25.43 s + SCF energy in the final basis set = -135.1497269418 + Total energy in the final basis set = -135.1497269418 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.106 0.127 0.155 0.165 0.181 0.228 + 0.245 0.294 0.314 0.352 0.364 0.371 0.455 0.460 + 0.485 0.494 0.503 0.509 0.518 0.532 0.555 0.568 + 0.592 0.623 0.634 0.651 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.181 1.203 1.213 1.250 1.272 + 1.305 1.325 1.366 1.379 1.418 1.428 1.466 1.534 + 1.552 1.593 1.602 1.636 1.690 1.729 1.809 1.866 + 2.234 2.292 2.301 2.309 2.424 2.445 2.461 2.524 + 2.580 2.639 2.653 2.784 2.794 2.820 2.835 2.840 + 2.898 2.921 2.947 2.987 3.006 3.020 3.078 3.086 + 3.103 3.124 3.149 3.164 3.194 3.242 3.264 3.298 + 3.313 3.331 3.376 3.425 3.435 3.445 3.476 3.496 + 3.501 3.519 3.585 3.587 3.628 3.667 3.713 3.735 + 3.776 3.793 3.812 3.818 3.857 3.868 3.899 3.955 + 3.975 3.995 4.002 4.016 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.244 4.284 4.318 4.358 + 4.431 4.441 4.489 4.632 4.727 4.767 4.799 4.813 + 4.825 4.833 4.850 4.972 4.990 5.015 5.126 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.391 5.464 + 5.478 5.564 5.643 5.703 5.798 5.833 5.846 5.900 + 5.928 6.106 6.154 6.738 11.681 13.016 13.383 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.303 + -- Virtual -- + 0.066 0.104 0.106 0.127 0.155 0.165 0.181 0.228 + 0.245 0.294 0.314 0.352 0.364 0.371 0.455 0.460 + 0.485 0.494 0.503 0.509 0.518 0.532 0.555 0.568 + 0.592 0.623 0.634 0.651 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.181 1.203 1.213 1.250 1.272 + 1.305 1.325 1.366 1.379 1.418 1.428 1.466 1.534 + 1.552 1.593 1.602 1.636 1.690 1.729 1.809 1.866 + 2.234 2.292 2.301 2.309 2.424 2.445 2.461 2.524 + 2.580 2.639 2.653 2.784 2.794 2.820 2.835 2.840 + 2.898 2.921 2.947 2.987 3.006 3.020 3.078 3.086 + 3.103 3.124 3.149 3.164 3.194 3.242 3.264 3.298 + 3.313 3.331 3.376 3.425 3.435 3.445 3.476 3.496 + 3.501 3.519 3.585 3.587 3.628 3.667 3.713 3.735 + 3.776 3.793 3.812 3.818 3.857 3.868 3.899 3.955 + 3.975 3.995 4.002 4.016 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.244 4.284 4.318 4.358 + 4.431 4.441 4.489 4.632 4.727 4.767 4.799 4.813 + 4.825 4.833 4.850 4.972 4.990 5.015 5.126 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.391 5.464 + 5.478 5.564 5.643 5.703 5.798 5.833 5.846 5.900 + 5.928 6.106 6.154 6.738 11.681 13.016 13.383 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282757 0.000000 + 2 C -0.144414 0.000000 + 3 N -0.416122 0.000000 + 4 H 0.087847 0.000000 + 5 H 0.101787 0.000000 + 6 H 0.105592 0.000000 + 7 H 0.097562 0.000000 + 8 H 0.104836 0.000000 + 9 H 0.173674 0.000000 + 10 H 0.171995 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7344 Y 1.1236 Z 0.3411 + Tot 1.3850 + Quadrupole Moments (Debye-Ang) + XX -18.9953 XY -0.3247 YY -23.0820 + XZ -0.0545 YZ -0.7906 ZZ -19.4031 + Octopole Moments (Debye-Ang^2) + XXX -15.1433 XXY 1.8772 XYY -0.9356 + YYY 9.8353 XXZ 0.5033 XYZ 1.0378 + YYZ 0.7738 XZZ -5.3808 YZZ 1.6831 + ZZZ 0.7907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4597 XXXY -1.3154 XXYY -40.5384 + XYYY -9.0826 YYYY -65.0964 XXXZ 10.5168 + XXYZ -2.7031 XYYZ 2.9483 YYYZ -4.4819 + XXZZ -34.1377 XYZZ -1.3296 YYZZ -17.5790 + XZZZ 8.2612 YZZZ -2.5057 ZZZZ -42.6534 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005599 -0.0027390 0.0018092 -0.0000642 -0.0001293 0.0000780 + 2 -0.0001349 0.0012432 -0.0006867 0.0000704 0.0000877 -0.0000382 + 3 -0.0001867 0.0029572 -0.0019310 -0.0000631 -0.0000736 -0.0001440 + 7 8 9 10 + 1 0.0010783 0.0002896 -0.0000296 -0.0008530 + 2 -0.0007954 -0.0004326 -0.0001132 0.0007997 + 3 -0.0017848 -0.0000788 -0.0000234 0.0013281 + Max gradient component = 2.957E-03 + RMS gradient = 1.066E-03 + Gradient time: CPU 5.96 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3352386894 -0.1999275032 -0.2493139930 + 2 C 0.0074957035 0.3824509399 0.2195658001 + 3 N -1.0807775149 -0.5863653056 0.0336577470 + 4 H 2.1485419233 0.5127383851 -0.1107863602 + 5 H 1.2775908005 -0.4577647849 -1.3064289262 + 6 H 1.5658793369 -1.1101612920 0.3020836224 + 7 H -0.1816698338 1.3045349898 -0.3365928873 + 8 H 0.0835025701 0.6549874208 1.2721692070 + 9 H -1.6393800843 -0.6665531876 0.8713825301 + 10 H -1.7124247374 -0.2855421294 -0.6953789993 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149726942 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010692 0.044936 0.057508 0.075826 0.083108 0.084175 + 0.099841 0.133999 0.159736 0.160037 0.160250 0.160541 + 0.164663 0.231211 0.328417 0.342072 0.345952 0.347738 + 0.348524 0.349169 0.357240 0.460960 0.465154 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001379 + Step Taken. Stepsize is 0.015731 + + Maximum Tolerance Cnvgd? + Gradient 0.000749 0.000300 NO + Displacement 0.005717 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016039 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3356151948 -0.2000225352 -0.2495627141 + 2 C 0.0086189433 0.3825575395 0.2173951671 + 3 N -1.0807876222 -0.5870205336 0.0321592591 + 4 H 2.1496916301 0.5115036551 -0.1097068516 + 5 H 1.2802230475 -0.4586055870 -1.3065751597 + 6 H 1.5639760267 -1.1100593442 0.3030909389 + 7 H -0.1842726645 1.3058782009 -0.3351059639 + 8 H 0.0824485115 0.6560891143 1.2702596502 + 9 H -1.6360993482 -0.6683060290 0.8719856766 + 10 H -1.7154168659 -0.2836169479 -0.6935822621 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8052212601 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522619 + N ( 3) 2.463359 1.470102 + H ( 4) 1.090206 2.169750 3.415096 + H ( 5) 1.089591 2.155694 2.717181 1.769062 + H ( 6) 1.088918 2.157402 2.709566 1.772831 1.759526 + H ( 7) 2.141288 1.093154 2.126426 2.475727 2.490362 3.049659 + H ( 8) 2.147839 1.090318 2.105073 2.489720 3.052423 2.499924 + H ( 9) 3.210646 2.058616 1.010092 4.085081 3.646236 3.280133 + H ( 10) 3.084305 2.060575 1.010697 3.989009 3.062718 3.525731 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752303 + H ( 9) 2.731716 2.205913 + H ( 10) 2.235934 2.823481 1.614088 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17670 function pairs ( 22134 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0787093874 3.48E-02 + 2 -134.9325798441 1.34E-02 + 3 -135.0967961868 4.03E-03 + 4 -135.1179616642 2.96E-03 + 5 -135.1494395526 2.79E-04 + 6 -135.1497158733 6.71E-05 + 7 -135.1497344035 1.42E-05 + 8 -135.1497352875 1.99E-06 + 9 -135.1497353047 8.49E-07 + 10 -135.1497353079 2.14E-07 + 11 -135.1497353081 3.34E-08 + 12 -135.1497353078 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 25.36 s + SCF energy in the final basis set = -135.1497353078 + Total energy in the final basis set = -135.1497353078 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.180 1.203 1.213 1.251 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.690 1.729 1.809 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.898 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.102 3.124 3.149 3.165 3.194 3.243 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.477 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.003 4.015 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.631 4.727 4.766 4.800 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.392 5.464 + 5.478 5.563 5.643 5.702 5.798 5.833 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.006 13.387 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.568 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.822 0.835 0.884 + 0.895 0.967 1.005 1.015 1.050 1.064 1.087 1.114 + 1.131 1.135 1.158 1.180 1.203 1.213 1.251 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.690 1.729 1.809 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.898 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.102 3.124 3.149 3.165 3.194 3.243 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.477 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.003 4.015 4.038 4.057 4.071 4.115 + 4.133 4.185 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.631 4.727 4.766 4.800 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.146 + 5.252 5.284 5.292 5.307 5.339 5.380 5.392 5.464 + 5.478 5.563 5.643 5.702 5.798 5.833 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.006 13.387 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282459 0.000000 + 2 C -0.144489 0.000000 + 3 N -0.416430 0.000000 + 4 H 0.087883 0.000000 + 5 H 0.101932 0.000000 + 6 H 0.105626 0.000000 + 7 H 0.097742 0.000000 + 8 H 0.104589 0.000000 + 9 H 0.173615 0.000000 + 10 H 0.171992 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7294 Y 1.1270 Z 0.3471 + Tot 1.3866 + Quadrupole Moments (Debye-Ang) + XX -18.9915 XY -0.3375 YY -23.0764 + XZ -0.0617 YZ -0.7986 ZZ -19.4125 + Octopole Moments (Debye-Ang^2) + XXX -15.1317 XXY 1.8973 XYY -0.9432 + YYY 9.8588 XXZ 0.5060 XYZ 1.0506 + YYZ 0.8089 XZZ -5.3722 YZZ 1.6827 + ZZZ 0.8389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4804 XXXY -1.3463 XXYY -40.5643 + XYYY -9.0999 YYYY -65.1238 XXXZ 10.5194 + XXYZ -2.7093 XYYZ 2.9258 YYYZ -4.4935 + XXZZ -34.1453 XYZZ -1.3420 YYZZ -17.5773 + XZZZ 8.2117 YZZZ -2.5161 ZZZZ -42.6172 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002300 -0.0014462 0.0014590 -0.0000355 -0.0000787 0.0000316 + 2 -0.0001143 0.0011101 -0.0010846 0.0000407 0.0000836 -0.0000036 + 3 -0.0000429 0.0021881 -0.0018102 -0.0000618 -0.0000572 -0.0001103 + 7 8 9 10 + 1 0.0007478 0.0000789 0.0000033 -0.0009903 + 2 -0.0006471 -0.0001866 -0.0000458 0.0008475 + 3 -0.0013078 0.0000103 -0.0000113 0.0012030 + Max gradient component = 2.188E-03 + RMS gradient = 8.302E-04 + Gradient time: CPU 5.85 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3356151948 -0.2000225352 -0.2495627141 + 2 C 0.0086189433 0.3825575395 0.2173951671 + 3 N -1.0807876222 -0.5870205336 0.0321592591 + 4 H 2.1496916301 0.5115036551 -0.1097068516 + 5 H 1.2802230475 -0.4586055870 -1.3065751597 + 6 H 1.5639760267 -1.1100593442 0.3030909389 + 7 H -0.1842726645 1.3058782009 -0.3351059639 + 8 H 0.0824485115 0.6560891143 1.2702596502 + 9 H -1.6360993482 -0.6683060290 0.8719856766 + 10 H -1.7154168659 -0.2836169479 -0.6935822621 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735308 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010345 0.043027 0.050237 0.075613 0.082874 0.084176 + 0.101455 0.134525 0.158219 0.159924 0.160060 0.160887 + 0.164557 0.231096 0.323816 0.341451 0.345922 0.346752 + 0.348280 0.349164 0.351536 0.462030 0.464914 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000112 + Step Taken. Stepsize is 0.005686 + + Maximum Tolerance Cnvgd? + Gradient 0.000179 0.000300 YES + Displacement 0.002713 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006017 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8080334475 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522138 + N ( 3) 2.463153 1.470297 + H ( 4) 1.090221 2.169608 3.415135 + H ( 5) 1.089581 2.155729 2.717744 1.769061 + H ( 6) 1.088949 2.156574 2.708457 1.772681 1.759453 + H ( 7) 2.141887 1.093129 2.126717 2.476872 2.491886 3.049753 + H ( 8) 2.147748 1.090446 2.105048 2.489594 3.052661 2.499526 + H ( 9) 3.209600 2.058702 1.010107 4.084206 3.646190 3.277572 + H ( 10) 3.084765 2.060597 1.010676 3.989793 3.064467 3.525392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751339 + H ( 9) 2.732045 2.205412 + H ( 10) 2.236118 2.822796 1.614395 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17670 function pairs ( 22134 Cartesian) + Smallest overlap matrix eigenvalue = 8.16E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0789406774 3.48E-02 + 2 -134.9325957744 1.34E-02 + 3 -135.0967922123 4.03E-03 + 4 -135.1179590273 2.96E-03 + 5 -135.1494402874 2.79E-04 + 6 -135.1497164540 6.71E-05 + 7 -135.1497349997 1.42E-05 + 8 -135.1497358843 2.00E-06 + 9 -135.1497359015 8.48E-07 + 10 -135.1497359047 2.14E-07 + 11 -135.1497359049 3.34E-08 + 12 -135.1497359046 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.82 s + SCF energy in the final basis set = -135.1497359046 + Total energy in the final basis set = -135.1497359046 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282352 0.000000 + 2 C -0.144492 0.000000 + 3 N -0.416562 0.000000 + 4 H 0.087870 0.000000 + 5 H 0.101976 0.000000 + 6 H 0.105591 0.000000 + 7 H 0.097780 0.000000 + 8 H 0.104493 0.000000 + 9 H 0.173661 0.000000 + 10 H 0.172034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7284 Y 1.1268 Z 0.3491 + Tot 1.3864 + Quadrupole Moments (Debye-Ang) + XX -18.9920 XY -0.3385 YY -23.0727 + XZ -0.0643 YZ -0.8020 ZZ -19.4148 + Octopole Moments (Debye-Ang^2) + XXX -15.1217 XXY 1.8989 XYY -0.9483 + YYY 9.8590 XXZ 0.5067 XYZ 1.0568 + YYZ 0.8216 XZZ -5.3694 YZZ 1.6795 + ZZZ 0.8553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4555 XXXY -1.3520 XXYY -40.5639 + XYYY -9.0997 YYYY -65.1318 XXXZ 10.5234 + XXYZ -2.7110 XYYZ 2.9168 YYYZ -4.4964 + XXZZ -34.1394 XYZZ -1.3439 YYZZ -17.5755 + XZZZ 8.1972 YZZZ -2.5189 ZZZZ -42.6050 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000201 -0.0011255 0.0013417 -0.0000123 -0.0000474 0.0000149 + 2 -0.0000300 0.0009799 -0.0011642 0.0000220 0.0000679 -0.0000003 + 3 -0.0000283 0.0018968 -0.0017764 -0.0000500 -0.0000507 -0.0000893 + 7 8 9 10 + 1 0.0007128 0.0000133 0.0000234 -0.0009410 + 2 -0.0005781 -0.0001034 -0.0000525 0.0008587 + 3 -0.0011558 0.0000403 0.0000266 0.0011869 + Max gradient component = 1.897E-03 + RMS gradient = 7.612E-04 + Gradient time: CPU 5.94 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735905 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 10.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010491 0.036830 0.055009 0.075417 0.082421 0.084145 + 0.103029 0.134551 0.156734 0.159938 0.160087 0.161581 + 0.164661 0.230293 0.319044 0.341484 0.345309 0.346251 + 0.348173 0.349199 0.351128 0.461943 0.464397 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001040 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.000670 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522138 + N ( 3) 2.463153 1.470297 + H ( 4) 1.090221 2.169608 3.415135 + H ( 5) 1.089581 2.155729 2.717744 1.769061 + H ( 6) 1.088949 2.156574 2.708457 1.772681 1.759453 + H ( 7) 2.141887 1.093129 2.126717 2.476872 2.491886 3.049753 + H ( 8) 2.147748 1.090446 2.105048 2.489594 3.052661 2.499526 + H ( 9) 3.209600 2.058702 1.010107 4.084206 3.646190 3.277572 + H ( 10) 3.084765 2.060597 1.010676 3.989793 3.064467 3.525392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751339 + H ( 9) 2.732045 2.205412 + H ( 10) 2.236118 2.822796 1.614395 + + Final energy is -135.149735904644 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090446 +H 1 1.093129 2 106.652840 +N 1 1.470297 2 109.689845 3 120.613552 0 +H 4 1.010107 1 110.828518 2 -10.227656 0 +H 4 1.010676 1 110.953600 2 -127.771480 0 +C 1 1.522138 2 109.476769 3 -117.626905 0 +H 7 1.088949 1 110.262811 2 -62.393367 0 +H 7 1.089581 1 110.158170 2 178.833788 0 +H 7 1.090221 1 111.227872 2 58.489782 0 +$end + +PES scan, value: 10.0000 energy: -135.1497359046 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522138 + N ( 3) 2.463153 1.470297 + H ( 4) 1.090221 2.169608 3.415135 + H ( 5) 1.089581 2.155729 2.717744 1.769061 + H ( 6) 1.088949 2.156574 2.708457 1.772681 1.759453 + H ( 7) 2.141887 1.093129 2.126717 2.476872 2.491886 3.049753 + H ( 8) 2.147748 1.090446 2.105048 2.489594 3.052661 2.499526 + H ( 9) 3.209600 2.058702 1.010107 4.084206 3.646190 3.277572 + H ( 10) 3.084765 2.060597 1.010676 3.989793 3.064467 3.525392 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751339 + H ( 9) 2.732045 2.205412 + H ( 10) 2.236118 2.822796 1.614395 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000010 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0789406764 3.48E-02 + 2 -134.9325957734 1.34E-02 + 3 -135.0967922113 4.03E-03 + 4 -135.1179590263 2.96E-03 + 5 -135.1494402864 2.79E-04 + 6 -135.1497164530 6.71E-05 + 7 -135.1497349987 1.42E-05 + 8 -135.1497358833 2.00E-06 + 9 -135.1497359005 8.48E-07 + 10 -135.1497359037 2.14E-07 + 11 -135.1497359039 3.34E-08 + 12 -135.1497359036 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 24.30 s + SCF energy in the final basis set = -135.1497359036 + Total energy in the final basis set = -135.1497359036 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.981 -0.822 -0.682 -0.567 -0.528 + -0.476 -0.438 -0.425 -0.394 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.165 0.182 0.228 + 0.244 0.294 0.313 0.351 0.364 0.370 0.455 0.460 + 0.485 0.493 0.504 0.509 0.518 0.532 0.555 0.568 + 0.592 0.622 0.633 0.650 0.715 0.821 0.835 0.884 + 0.895 0.967 1.006 1.015 1.050 1.064 1.087 1.113 + 1.131 1.135 1.158 1.180 1.203 1.213 1.250 1.273 + 1.305 1.325 1.366 1.379 1.418 1.428 1.465 1.533 + 1.553 1.593 1.603 1.635 1.691 1.729 1.810 1.865 + 2.233 2.292 2.301 2.309 2.424 2.445 2.461 2.525 + 2.579 2.640 2.654 2.784 2.794 2.819 2.834 2.839 + 2.897 2.922 2.947 2.987 3.007 3.019 3.078 3.086 + 3.101 3.124 3.149 3.166 3.194 3.244 3.264 3.298 + 3.313 3.331 3.375 3.425 3.435 3.446 3.478 3.496 + 3.501 3.518 3.584 3.586 3.627 3.667 3.713 3.733 + 3.776 3.792 3.812 3.818 3.857 3.868 3.899 3.955 + 3.976 3.995 4.004 4.015 4.038 4.057 4.071 4.115 + 4.133 4.186 4.215 4.238 4.243 4.284 4.317 4.358 + 4.431 4.441 4.489 4.630 4.727 4.766 4.801 4.813 + 4.826 4.832 4.849 4.972 4.990 5.015 5.127 5.145 + 5.252 5.284 5.292 5.307 5.339 5.380 5.393 5.464 + 5.478 5.563 5.643 5.702 5.799 5.834 5.845 5.899 + 5.926 6.105 6.153 6.738 11.675 13.005 13.389 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.282352 0.000000 + 2 C -0.144492 0.000000 + 3 N -0.416562 0.000000 + 4 H 0.087870 0.000000 + 5 H 0.101976 0.000000 + 6 H 0.105591 0.000000 + 7 H 0.097780 0.000000 + 8 H 0.104493 0.000000 + 9 H 0.173661 0.000000 + 10 H 0.172034 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7284 Y 1.1268 Z 0.3491 + Tot 1.3864 + Quadrupole Moments (Debye-Ang) + XX -18.9920 XY -0.3385 YY -23.0727 + XZ -0.0643 YZ -0.8020 ZZ -19.4148 + Octopole Moments (Debye-Ang^2) + XXX -15.1217 XXY 1.8989 XYY -0.9483 + YYY 9.8590 XXZ 0.5067 XYZ 1.0568 + YYZ 0.8216 XZZ -5.3694 YZZ 1.6795 + ZZZ 0.8553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.4555 XXXY -1.3520 XXYY -40.5639 + XYYY -9.0997 YYYY -65.1318 XXXZ 10.5234 + XXYZ -2.7110 XYYZ 2.9168 YYYZ -4.4964 + XXZZ -34.1394 XYZZ -1.3439 YYZZ -17.5755 + XZZZ 8.1972 YZZZ -2.5189 ZZZZ -42.6050 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000201 -0.0011255 0.0013417 -0.0000123 -0.0000474 0.0000149 + 2 -0.0000300 0.0009799 -0.0011642 0.0000220 0.0000679 -0.0000003 + 3 -0.0000283 0.0018968 -0.0017764 -0.0000500 -0.0000507 -0.0000893 + 7 8 9 10 + 1 0.0007128 0.0000133 0.0000234 -0.0009410 + 2 -0.0005781 -0.0001034 -0.0000525 0.0008587 + 3 -0.0011558 0.0000403 0.0000266 0.0011869 + Max gradient component = 1.897E-03 + RMS gradient = 7.612E-04 + Gradient time: CPU 5.99 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3354705365 -0.1999584917 -0.2496921007 + 2 C 0.0088196807 0.3826837245 0.2166025613 + 3 N -1.0807277939 -0.5871095723 0.0317735519 + 4 H 2.1500053126 0.5109192445 -0.1090957427 + 5 H 1.2810922842 -0.4587950452 -1.3066851728 + 6 H 1.5628537505 -1.1100542995 0.3033291893 + 7 H -0.1847346228 1.3064993321 -0.3347890570 + 8 H 0.0820899357 0.6567125681 1.2695087085 + 9 H -1.6347258218 -0.6694392255 0.8723830660 + 10 H -1.7161464085 -0.2830607022 -0.6929772633 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149735904 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 10.000 20.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056521 0.072707 0.080168 0.082931 + 0.084136 0.100947 0.133750 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218835 0.301615 0.344535 0.347612 + 0.347871 0.348611 0.349344 0.357046 0.458595 0.459546 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01516275 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01485674 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179614 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3464901365 -0.2053663764 -0.2557910847 + 2 C 0.0200132388 0.3811721001 0.2059909812 + 3 N -1.0943928879 -0.5646691977 0.0470168824 + 4 H 2.1630759029 0.5021217682 -0.1100870049 + 5 H 1.2958188123 -0.4618030364 -1.3135556386 + 6 H 1.5680644239 -1.1174857642 0.2962748782 + 7 H -0.2262244401 1.3219575033 -0.2932495181 + 8 H 0.0817216135 0.6578142028 1.2589715868 + 9 H -1.6489933231 -0.6471711868 0.8872001173 + 10 H -1.7015766237 -0.3181724801 -0.7224134591 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6412881122 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522107 + N ( 3) 2.485699 1.470303 + H ( 4) 1.090221 2.169620 3.431301 + H ( 5) 1.089584 2.155762 2.752245 1.769074 + H ( 6) 1.088960 2.156522 2.730644 1.772653 1.759429 + H ( 7) 2.192613 1.093138 2.104485 2.532674 2.557233 3.085109 + H ( 8) 2.153886 1.090462 2.084837 2.496116 3.057036 2.507527 + H ( 9) 3.236440 2.075360 1.010097 4.104550 3.680979 3.304519 + H ( 10) 3.085640 2.077231 1.010671 3.997920 3.058506 3.516700 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716190 + H ( 9) 2.700963 2.199221 + H ( 10) 2.247415 2.838765 1.643734 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17699 function pairs ( 22169 Cartesian) + Smallest overlap matrix eigenvalue = 8.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0732697276 3.47E-02 + 2 -134.9328168161 1.34E-02 + 3 -135.0965966608 4.02E-03 + 4 -135.1176078990 2.96E-03 + 5 -135.1488963288 2.76E-04 + 6 -135.1491657997 6.61E-05 + 7 -135.1491838745 1.40E-05 + 8 -135.1491847296 2.12E-06 + 9 -135.1491847482 9.04E-07 + 10 -135.1491847518 2.06E-07 + 11 -135.1491847519 3.25E-08 + 12 -135.1491847518 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 25.19 s + SCF energy in the final basis set = -135.1491847518 + Total energy in the final basis set = -135.1491847518 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.556 -10.515 -0.978 -0.821 -0.684 -0.567 -0.526 + -0.477 -0.442 -0.426 -0.391 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.181 0.230 + 0.246 0.295 0.310 0.352 0.366 0.370 0.457 0.460 + 0.482 0.497 0.503 0.509 0.527 0.533 0.552 0.571 + 0.591 0.621 0.632 0.649 0.717 0.811 0.835 0.883 + 0.895 0.964 1.007 1.018 1.053 1.056 1.083 1.117 + 1.127 1.138 1.155 1.184 1.206 1.211 1.256 1.273 + 1.310 1.330 1.373 1.385 1.418 1.434 1.457 1.519 + 1.551 1.592 1.603 1.637 1.699 1.731 1.809 1.856 + 2.242 2.292 2.297 2.312 2.423 2.430 2.480 2.522 + 2.569 2.640 2.655 2.776 2.799 2.813 2.830 2.836 + 2.891 2.929 2.950 2.973 3.009 3.020 3.077 3.080 + 3.101 3.121 3.139 3.175 3.219 3.248 3.257 3.294 + 3.298 3.330 3.386 3.424 3.431 3.456 3.484 3.506 + 3.506 3.525 3.571 3.581 3.607 3.660 3.720 3.735 + 3.773 3.784 3.809 3.826 3.855 3.867 3.901 3.956 + 3.984 3.995 4.009 4.014 4.051 4.056 4.070 4.122 + 4.127 4.189 4.215 4.240 4.251 4.284 4.319 4.338 + 4.405 4.441 4.474 4.649 4.700 4.745 4.802 4.807 + 4.821 4.829 4.888 4.978 5.001 5.017 5.115 5.150 + 5.231 5.266 5.295 5.304 5.335 5.373 5.407 5.456 + 5.476 5.521 5.669 5.706 5.797 5.822 5.844 5.900 + 5.958 6.112 6.144 6.713 11.658 12.990 13.372 + + Beta MOs + -- Occupied -- +-14.715 -10.556 -10.515 -0.978 -0.821 -0.684 -0.567 -0.526 + -0.477 -0.442 -0.426 -0.391 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.181 0.230 + 0.246 0.295 0.310 0.352 0.366 0.370 0.457 0.460 + 0.482 0.497 0.503 0.509 0.527 0.533 0.552 0.571 + 0.591 0.621 0.632 0.649 0.717 0.811 0.835 0.883 + 0.895 0.964 1.007 1.018 1.053 1.056 1.083 1.117 + 1.127 1.138 1.155 1.184 1.206 1.211 1.256 1.273 + 1.310 1.330 1.373 1.385 1.418 1.434 1.457 1.519 + 1.551 1.592 1.603 1.637 1.699 1.731 1.809 1.856 + 2.242 2.292 2.297 2.312 2.423 2.430 2.480 2.522 + 2.569 2.640 2.655 2.776 2.799 2.813 2.830 2.836 + 2.891 2.929 2.950 2.973 3.009 3.020 3.077 3.080 + 3.101 3.121 3.139 3.175 3.219 3.248 3.257 3.294 + 3.298 3.330 3.386 3.424 3.431 3.456 3.484 3.506 + 3.506 3.525 3.571 3.581 3.607 3.660 3.720 3.735 + 3.773 3.784 3.809 3.826 3.855 3.867 3.901 3.956 + 3.984 3.995 4.009 4.014 4.051 4.056 4.070 4.122 + 4.127 4.189 4.215 4.240 4.251 4.284 4.319 4.338 + 4.405 4.441 4.474 4.649 4.700 4.745 4.802 4.807 + 4.821 4.829 4.888 4.978 5.001 5.017 5.115 5.150 + 5.231 5.266 5.295 5.304 5.335 5.373 5.407 5.456 + 5.476 5.521 5.669 5.706 5.797 5.822 5.844 5.900 + 5.958 6.112 6.144 6.713 11.658 12.990 13.372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281628 0.000000 + 2 C -0.140298 0.000000 + 3 N -0.432925 0.000000 + 4 H 0.089405 0.000000 + 5 H 0.100851 0.000000 + 6 H 0.107287 0.000000 + 7 H 0.097762 0.000000 + 8 H 0.103923 0.000000 + 9 H 0.178893 0.000000 + 10 H 0.176731 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6748 Y 1.0500 Z 0.2903 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -18.9701 XY -0.3150 YY -22.9925 + XZ -0.0076 YZ -0.6258 ZZ -19.3434 + Octopole Moments (Debye-Ang^2) + XXX -14.7614 XXY 1.6451 XYY -1.0696 + YYY 9.5836 XXZ 0.4911 XYZ 0.9072 + YYZ 0.7825 XZZ -5.6451 YZZ 1.4591 + ZZZ 0.7443 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.7429 XXXY -0.4732 XXYY -40.6983 + XYYY -8.7802 YYYY -64.2185 XXXZ 10.9862 + XXYZ -2.5698 XYYZ 3.2456 YYYZ -4.2563 + XXZZ -34.1530 XYZZ -1.0414 YYZZ -17.5075 + XZZZ 8.6930 YZZZ -2.4675 ZZZZ -42.5655 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029787 0.0096930 -0.0039928 0.0003456 -0.0005086 0.0007252 + 2 -0.0021770 -0.0025197 0.0046364 -0.0000168 0.0001560 -0.0002954 + 3 0.0023967 -0.0057029 0.0002900 0.0000360 0.0001282 -0.0003589 + 7 8 9 10 + 1 -0.0060475 -0.0027880 0.0002982 -0.0007038 + 2 0.0003367 0.0020623 -0.0021175 -0.0000650 + 3 0.0040595 -0.0013442 0.0027180 -0.0022223 + Max gradient component = 9.693E-03 + RMS gradient = 3.029E-03 + Gradient time: CPU 5.94 s wall 6.23 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3464901365 -0.2053663764 -0.2557910847 + 2 C 0.0200132388 0.3811721001 0.2059909812 + 3 N -1.0943928879 -0.5646691977 0.0470168824 + 4 H 2.1630759029 0.5021217682 -0.1100870049 + 5 H 1.2958188123 -0.4618030364 -1.3135556386 + 6 H 1.5680644239 -1.1174857642 0.2962748782 + 7 H -0.2262244401 1.3219575033 -0.2932495181 + 8 H 0.0817216135 0.6578142028 1.2589715868 + 9 H -1.6489933231 -0.6471711868 0.8872001173 + 10 H -1.7015766237 -0.3181724801 -0.7224134591 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149184752 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 19.852 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966197 0.045000 0.060956 0.072878 0.081728 0.083016 + 0.084139 0.116686 0.143440 0.160000 0.162709 0.224669 + 0.307632 0.344551 0.347839 0.348106 0.348630 0.349385 + 0.358747 0.458991 0.464289 1.039298 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002300 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00071742 + Step Taken. Stepsize is 0.074165 + + Maximum Tolerance Cnvgd? + Gradient 0.004699 0.000300 NO + Displacement 0.029941 0.001200 NO + Energy change 0.000551 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089636 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3360337966 -0.2021090366 -0.2573047107 + 2 C 0.0170548494 0.3844205828 0.2127628723 + 3 N -1.0879797242 -0.5694807990 0.0519621438 + 4 H 2.1542368729 0.5031845173 -0.1119386521 + 5 H 1.2834952830 -0.4566614613 -1.3155930491 + 6 H 1.5537996583 -1.1153550187 0.2939428608 + 7 H -0.2042753704 1.3272944722 -0.2945744896 + 8 H 0.0896933259 0.6574613302 1.2670077296 + 9 H -1.6542975976 -0.6417042546 0.8830755153 + 10 H -1.6837642406 -0.3386527995 -0.7289824798 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8041764553 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518119 + N ( 3) 2.471123 1.468634 + H ( 4) 1.089966 2.164967 3.418983 + H ( 5) 1.089739 2.155728 2.739859 1.768694 + H ( 6) 1.088721 2.148837 2.708419 1.773396 1.759985 + H ( 7) 2.170948 1.093339 2.121032 2.505014 2.537408 3.066548 + H ( 8) 2.148431 1.091448 2.090128 2.487496 3.055529 2.496666 + H ( 9) 3.230448 2.072600 1.008306 4.099483 3.674100 3.295954 + H ( 10) 3.059461 2.074248 1.009017 3.977397 3.026990 3.483025 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724423 + H ( 9) 2.714108 2.208334 + H ( 10) 2.270017 2.849802 1.640561 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17699 function pairs ( 22169 Cartesian) + Smallest overlap matrix eigenvalue = 8.43E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0824644832 3.48E-02 + 2 -134.9337332409 1.34E-02 + 3 -135.0970392974 4.02E-03 + 4 -135.1181144722 2.96E-03 + 5 -135.1494170124 2.73E-04 + 6 -135.1496803680 6.61E-05 + 7 -135.1496983861 1.40E-05 + 8 -135.1496992417 2.05E-06 + 9 -135.1496992595 8.64E-07 + 10 -135.1496992628 2.10E-07 + 11 -135.1496992630 3.29E-08 + 12 -135.1496992628 4.88E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.61 s + SCF energy in the final basis set = -135.1496992628 + Total energy in the final basis set = -135.1496992628 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.979 -0.822 -0.684 -0.568 -0.528 + -0.477 -0.441 -0.425 -0.392 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.180 0.230 + 0.246 0.294 0.311 0.352 0.367 0.371 0.457 0.460 + 0.482 0.498 0.503 0.509 0.526 0.533 0.553 0.572 + 0.591 0.622 0.634 0.651 0.717 0.814 0.837 0.881 + 0.896 0.964 1.005 1.018 1.053 1.055 1.083 1.120 + 1.129 1.140 1.157 1.189 1.206 1.214 1.253 1.273 + 1.308 1.329 1.372 1.388 1.419 1.433 1.460 1.520 + 1.552 1.592 1.601 1.637 1.695 1.730 1.811 1.863 + 2.243 2.294 2.300 2.314 2.429 2.436 2.478 2.526 + 2.573 2.638 2.657 2.778 2.798 2.814 2.832 2.839 + 2.892 2.928 2.949 2.976 3.013 3.018 3.080 3.080 + 3.101 3.122 3.142 3.173 3.220 3.247 3.258 3.293 + 3.302 3.331 3.390 3.423 3.432 3.455 3.485 3.505 + 3.508 3.528 3.577 3.580 3.613 3.663 3.724 3.739 + 3.778 3.786 3.815 3.827 3.855 3.869 3.903 3.956 + 3.982 3.995 4.006 4.020 4.047 4.057 4.072 4.124 + 4.129 4.193 4.221 4.241 4.256 4.285 4.322 4.344 + 4.404 4.443 4.476 4.645 4.704 4.752 4.805 4.807 + 4.826 4.829 4.877 4.980 5.001 5.021 5.113 5.147 + 5.235 5.275 5.295 5.306 5.344 5.378 5.404 5.461 + 5.476 5.531 5.673 5.709 5.799 5.828 5.850 5.905 + 5.962 6.117 6.144 6.719 11.693 13.023 13.409 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.514 -0.979 -0.822 -0.684 -0.568 -0.528 + -0.477 -0.441 -0.425 -0.392 -0.299 + -- Virtual -- + 0.066 0.105 0.108 0.125 0.155 0.165 0.180 0.230 + 0.246 0.294 0.311 0.352 0.367 0.371 0.457 0.460 + 0.482 0.498 0.503 0.509 0.526 0.533 0.553 0.572 + 0.591 0.622 0.634 0.651 0.717 0.814 0.837 0.881 + 0.896 0.964 1.005 1.018 1.053 1.055 1.083 1.120 + 1.129 1.140 1.157 1.189 1.206 1.214 1.253 1.273 + 1.308 1.329 1.372 1.388 1.419 1.433 1.460 1.520 + 1.552 1.592 1.601 1.637 1.695 1.730 1.811 1.863 + 2.243 2.294 2.300 2.314 2.429 2.436 2.478 2.526 + 2.573 2.638 2.657 2.778 2.798 2.814 2.832 2.839 + 2.892 2.928 2.949 2.976 3.013 3.018 3.080 3.080 + 3.101 3.122 3.142 3.173 3.220 3.247 3.258 3.293 + 3.302 3.331 3.390 3.423 3.432 3.455 3.485 3.505 + 3.508 3.528 3.577 3.580 3.613 3.663 3.724 3.739 + 3.778 3.786 3.815 3.827 3.855 3.869 3.903 3.956 + 3.982 3.995 4.006 4.020 4.047 4.057 4.072 4.124 + 4.129 4.193 4.221 4.241 4.256 4.285 4.322 4.344 + 4.404 4.443 4.476 4.645 4.704 4.752 4.805 4.807 + 4.826 4.829 4.877 4.980 5.001 5.021 5.113 5.147 + 5.235 5.275 5.295 5.306 5.344 5.378 5.404 5.461 + 5.476 5.531 5.673 5.709 5.799 5.828 5.850 5.905 + 5.962 6.117 6.144 6.719 11.693 13.023 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.281774 0.000000 + 2 C -0.139701 0.000000 + 3 N -0.431263 0.000000 + 4 H 0.088545 0.000000 + 5 H 0.100605 0.000000 + 6 H 0.106905 0.000000 + 7 H 0.096997 0.000000 + 8 H 0.104187 0.000000 + 9 H 0.178776 0.000000 + 10 H 0.176723 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6954 Y 1.0434 Z 0.2642 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -19.0160 XY -0.2225 YY -23.0087 + XZ 0.0134 YZ -0.5675 ZZ -19.3057 + Octopole Moments (Debye-Ang^2) + XXX -14.7767 XXY 1.5502 XYY -1.0590 + YYY 9.5818 XXZ 0.4757 XYZ 0.8289 + YYZ 0.6555 XZZ -5.6222 YZZ 1.4530 + ZZZ 0.5897 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0294 XXXY -0.5679 XXYY -40.4048 + XYYY -8.9292 YYYY -64.5794 XXXZ 10.8852 + XXYZ -2.4523 XYYZ 3.3286 YYYZ -4.2379 + XXZZ -33.8223 XYZZ -1.0844 YYZZ -17.5899 + XZZZ 8.8443 YZZZ -2.4340 ZZZZ -42.7378 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002576 0.0070124 -0.0044581 -0.0001183 -0.0001799 0.0000121 + 2 -0.0008067 -0.0024332 0.0032155 0.0000123 0.0000749 0.0000115 + 3 0.0016219 -0.0043742 0.0000158 0.0000897 0.0000136 -0.0000631 + 7 8 9 10 + 1 -0.0025993 -0.0015943 0.0012939 0.0003739 + 2 0.0005024 0.0020361 -0.0021571 -0.0004558 + 3 0.0027641 -0.0004772 0.0013596 -0.0009503 + Max gradient component = 7.012E-03 + RMS gradient = 2.151E-03 + Gradient time: CPU 5.90 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3360337966 -0.2021090366 -0.2573047107 + 2 C 0.0170548494 0.3844205828 0.2127628723 + 3 N -1.0879797242 -0.5694807990 0.0519621438 + 4 H 2.1542368729 0.5031845173 -0.1119386521 + 5 H 1.2834952830 -0.4566614613 -1.3155930491 + 6 H 1.5537996583 -1.1153550187 0.2939428608 + 7 H -0.2042753704 1.3272944722 -0.2945744896 + 8 H 0.0896933259 0.6574613302 1.2670077296 + 9 H -1.6542975976 -0.6417042546 0.8830755153 + 10 H -1.6837642406 -0.3386527995 -0.7289824798 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149699263 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955653 0.032956 0.045001 0.072903 0.079054 0.083075 + 0.084140 0.106305 0.133630 0.159877 0.160000 0.163979 + 0.230520 0.329081 0.344590 0.347803 0.348593 0.349103 + 0.350551 0.358797 0.459055 0.470187 1.054933 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064672 + Step Taken. Stepsize is 0.135089 + + Maximum Tolerance Cnvgd? + Gradient 0.002065 0.000300 NO + Displacement 0.061391 0.001200 NO + Energy change -0.000515 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.127111 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3277720794 -0.1976193228 -0.2591086219 + 2 C 0.0099972806 0.3829753234 0.2255777656 + 3 N -1.0819048350 -0.5783349076 0.0624031346 + 4 H 2.1463436884 0.5083838531 -0.1173704787 + 5 H 1.2696892749 -0.4474878728 -1.3183048657 + 6 H 1.5524790587 -1.1131218983 0.2857508719 + 7 H -0.1837371755 1.3234820998 -0.2991866193 + 8 H 0.0966581091 0.6463714315 1.2813428696 + 9 H -1.6749685746 -0.6123536503 0.8757560196 + 10 H -1.6583320528 -0.3638975231 -0.7365023352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9307721689 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519389 + N ( 3) 2.460662 1.463897 + H ( 4) 1.090225 2.167329 3.410992 + H ( 5) 1.089819 2.158719 2.730104 1.767613 + H ( 6) 1.088811 2.149692 2.697380 1.773263 1.759555 + H ( 7) 2.144765 1.094287 2.134095 2.475221 2.507466 3.048547 + H ( 8) 2.144983 1.091571 2.091586 2.485287 3.054619 2.491272 + H ( 9) 3.236723 2.062164 1.007187 4.104239 3.675880 3.318930 + H ( 10) 3.028592 2.065609 1.008217 3.952184 2.986434 3.451905 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742175 + H ( 9) 2.711406 2.210781 + H ( 10) 2.283183 2.858729 1.631375 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17700 function pairs ( 22170 Cartesian) + Smallest overlap matrix eigenvalue = 8.32E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0895729538 3.49E-02 + 2 -134.9340397279 1.34E-02 + 3 -135.0973123194 4.03E-03 + 4 -135.1185260442 2.96E-03 + 5 -135.1498281193 2.71E-04 + 6 -135.1500870359 6.59E-05 + 7 -135.1501049363 1.40E-05 + 8 -135.1501057956 1.98E-06 + 9 -135.1501058127 8.23E-07 + 10 -135.1501058157 2.15E-07 + 11 -135.1501058159 3.32E-08 + 12 -135.1501058157 4.90E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.87 s wall 24.93 s + SCF energy in the final basis set = -135.1501058157 + Total energy in the final basis set = -135.1501058157 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.569 -0.529 + -0.478 -0.438 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.166 0.179 0.229 + 0.246 0.295 0.313 0.352 0.367 0.372 0.455 0.460 + 0.482 0.498 0.504 0.509 0.524 0.534 0.555 0.570 + 0.591 0.622 0.637 0.654 0.719 0.817 0.840 0.877 + 0.897 0.964 1.000 1.016 1.048 1.053 1.084 1.123 + 1.130 1.142 1.160 1.193 1.206 1.219 1.252 1.270 + 1.307 1.328 1.371 1.390 1.419 1.432 1.465 1.522 + 1.555 1.592 1.599 1.639 1.689 1.730 1.812 1.868 + 2.243 2.294 2.301 2.313 2.434 2.444 2.471 2.530 + 2.579 2.636 2.657 2.781 2.798 2.819 2.834 2.843 + 2.895 2.925 2.951 2.979 3.012 3.020 3.077 3.082 + 3.101 3.121 3.147 3.167 3.214 3.244 3.262 3.293 + 3.310 3.332 3.395 3.424 3.432 3.447 3.481 3.502 + 3.509 3.528 3.578 3.585 3.620 3.668 3.722 3.743 + 3.779 3.791 3.813 3.830 3.852 3.871 3.903 3.958 + 3.975 3.994 3.999 4.026 4.042 4.056 4.074 4.123 + 4.134 4.194 4.233 4.239 4.253 4.286 4.323 4.352 + 4.407 4.439 4.481 4.641 4.708 4.765 4.801 4.810 + 4.826 4.841 4.863 4.975 5.002 5.023 5.112 5.144 + 5.238 5.284 5.293 5.306 5.351 5.377 5.398 5.464 + 5.479 5.546 5.670 5.712 5.800 5.832 5.856 5.909 + 5.959 6.118 6.152 6.731 11.731 13.060 13.410 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.514 -0.981 -0.822 -0.683 -0.569 -0.529 + -0.478 -0.438 -0.425 -0.393 -0.301 + -- Virtual -- + 0.066 0.104 0.107 0.126 0.155 0.166 0.179 0.229 + 0.246 0.295 0.313 0.352 0.367 0.372 0.455 0.460 + 0.482 0.498 0.504 0.509 0.524 0.534 0.555 0.570 + 0.591 0.622 0.637 0.654 0.719 0.817 0.840 0.877 + 0.897 0.964 1.000 1.016 1.048 1.053 1.084 1.123 + 1.130 1.142 1.160 1.193 1.206 1.219 1.252 1.270 + 1.307 1.328 1.371 1.390 1.419 1.432 1.465 1.522 + 1.555 1.592 1.599 1.639 1.689 1.730 1.812 1.868 + 2.243 2.294 2.301 2.313 2.434 2.444 2.471 2.530 + 2.579 2.636 2.657 2.781 2.798 2.819 2.834 2.843 + 2.895 2.925 2.951 2.979 3.012 3.020 3.077 3.082 + 3.101 3.121 3.147 3.167 3.214 3.244 3.262 3.293 + 3.310 3.332 3.395 3.424 3.432 3.447 3.481 3.502 + 3.509 3.528 3.578 3.585 3.620 3.668 3.722 3.743 + 3.779 3.791 3.813 3.830 3.852 3.871 3.903 3.958 + 3.975 3.994 3.999 4.026 4.042 4.056 4.074 4.123 + 4.134 4.194 4.233 4.239 4.253 4.286 4.323 4.352 + 4.407 4.439 4.481 4.641 4.708 4.765 4.801 4.810 + 4.826 4.841 4.863 4.975 5.002 5.023 5.112 5.144 + 5.238 5.284 5.293 5.306 5.351 5.377 5.398 5.464 + 5.479 5.546 5.670 5.712 5.800 5.832 5.856 5.909 + 5.959 6.118 6.152 6.731 11.731 13.060 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.284664 0.000000 + 2 C -0.138933 0.000000 + 3 N -0.424369 0.000000 + 4 H 0.088401 0.000000 + 5 H 0.100508 0.000000 + 6 H 0.106936 0.000000 + 7 H 0.095061 0.000000 + 8 H 0.104886 0.000000 + 9 H 0.177080 0.000000 + 10 H 0.175093 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7229 Y 1.0636 Z 0.2158 + Tot 1.3040 + Quadrupole Moments (Debye-Ang) + XX -19.0175 XY -0.1921 YY -23.1171 + XZ 0.0366 YZ -0.4454 ZZ -19.2689 + Octopole Moments (Debye-Ang^2) + XXX -14.8230 XXY 1.5781 XYY -0.9320 + YYY 9.7162 XXZ 0.4815 XYZ 0.6628 + YYZ 0.3691 XZZ -5.5923 YZZ 1.5301 + ZZZ 0.2972 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.5077 XXXY -0.8560 XXYY -40.2813 + XYYY -9.2107 YYYY -64.9476 XXXZ 10.7654 + XXYZ -2.2384 XYYZ 3.5907 YYYZ -4.1006 + XXZZ -33.6247 XYZZ -1.1817 YYZZ -17.7318 + XZZZ 9.2083 YZZZ -2.3075 ZZZZ -43.0646 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010325 -0.0001440 -0.0023408 0.0000580 0.0002005 -0.0002630 + 2 0.0006892 -0.0024138 0.0025369 -0.0000272 -0.0000410 0.0000950 + 3 0.0001749 -0.0007007 -0.0004581 0.0000434 0.0000247 0.0001105 + 7 8 9 10 + 1 0.0009958 -0.0002720 0.0019980 0.0008001 + 2 0.0000808 0.0010544 -0.0015931 -0.0003813 + 3 -0.0000259 0.0003512 -0.0000963 0.0005764 + Max gradient component = 2.537E-03 + RMS gradient = 1.002E-03 + Gradient time: CPU 5.95 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3277720794 -0.1976193228 -0.2591086219 + 2 C 0.0099972806 0.3829753234 0.2255777656 + 3 N -1.0819048350 -0.5783349076 0.0624031346 + 4 H 2.1463436884 0.5083838531 -0.1173704787 + 5 H 1.2696892749 -0.4474878728 -1.3183048657 + 6 H 1.5524790587 -1.1131218983 0.2857508719 + 7 H -0.1837371755 1.3234820998 -0.2991866193 + 8 H 0.0966581091 0.6463714315 1.2813428696 + 9 H -1.6749685746 -0.6123536503 0.8757560196 + 10 H -1.6583320528 -0.3638975231 -0.7365023352 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150105816 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941761 0.019774 0.045001 0.073224 0.080285 0.083110 + 0.084154 0.114984 0.139683 0.159972 0.160000 0.160553 + 0.166446 0.231672 0.332007 0.344567 0.347928 0.348595 + 0.349231 0.355009 0.362087 0.459085 0.482452 1.080653 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000059 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00017744 + Step Taken. Stepsize is 0.086594 + + Maximum Tolerance Cnvgd? + Gradient 0.001359 0.000300 NO + Displacement 0.044390 0.001200 NO + Energy change -0.000407 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.075571 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3268393043 -0.1964748670 -0.2596039026 + 2 C 0.0080185306 0.3808876348 0.2326418710 + 3 N -1.0788286941 -0.5859929739 0.0681848917 + 4 H 2.1432707765 0.5125520380 -0.1211727084 + 5 H 1.2630480710 -0.4434318130 -1.3192679816 + 6 H 1.5592029698 -1.1127517686 0.2808945107 + 7 H -0.1815509076 1.3183548184 -0.2999109954 + 8 H 0.1007731974 0.6383255396 1.2884782367 + 9 H -1.6910140882 -0.5891734605 0.8693568118 + 10 H -1.6457623066 -0.3738976150 -0.7392429935 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9239916304 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.458945 1.463947 + H ( 4) 1.090157 2.168369 3.409484 + H ( 5) 1.089929 2.159404 2.725754 1.767521 + H ( 6) 1.088896 2.153941 2.698505 1.773247 1.759607 + H ( 7) 2.138124 1.094712 2.137087 2.466994 2.495966 3.045954 + H ( 8) 2.143989 1.090719 2.092733 2.484901 3.053100 2.491689 + H ( 9) 3.245952 2.057459 1.008294 4.110558 3.679375 3.344299 + H ( 10) 3.016271 2.061371 1.009127 3.940124 2.966891 3.443601 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750750 + H ( 9) 2.698950 2.211994 + H ( 10) 2.280492 2.861230 1.623572 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17701 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876460624 3.49E-02 + 2 -134.9336238244 1.34E-02 + 3 -135.0972983612 4.03E-03 + 4 -135.1185835359 2.96E-03 + 5 -135.1499493851 2.73E-04 + 6 -135.1502130211 6.62E-05 + 7 -135.1502310494 1.41E-05 + 8 -135.1502319140 1.97E-06 + 9 -135.1502319310 8.18E-07 + 10 -135.1502319339 2.16E-07 + 11 -135.1502319341 3.32E-08 + 12 -135.1502319339 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.86 s wall 25.10 s + SCF energy in the final basis set = -135.1502319339 + Total energy in the final basis set = -135.1502319339 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.514 -0.982 -0.822 -0.683 -0.568 -0.529 + -0.478 -0.437 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.166 0.179 0.228 + 0.246 0.295 0.313 0.352 0.367 0.372 0.453 0.460 + 0.483 0.497 0.504 0.509 0.524 0.533 0.556 0.569 + 0.591 0.622 0.638 0.655 0.720 0.817 0.841 0.877 + 0.897 0.964 0.995 1.014 1.043 1.051 1.085 1.124 + 1.130 1.143 1.162 1.195 1.206 1.220 1.252 1.268 + 1.307 1.327 1.370 1.389 1.419 1.432 1.466 1.523 + 1.557 1.592 1.598 1.640 1.686 1.729 1.812 1.868 + 2.241 2.293 2.301 2.312 2.435 2.446 2.466 2.530 + 2.581 2.635 2.657 2.782 2.797 2.821 2.835 2.844 + 2.896 2.923 2.951 2.982 3.011 3.021 3.071 3.083 + 3.102 3.121 3.151 3.162 3.210 3.242 3.265 3.295 + 3.313 3.331 3.397 3.424 3.428 3.442 3.478 3.500 + 3.506 3.527 3.575 3.586 3.622 3.670 3.718 3.743 + 3.777 3.795 3.812 3.831 3.850 3.872 3.901 3.959 + 3.972 3.992 3.997 4.028 4.039 4.054 4.074 4.120 + 4.134 4.191 4.234 4.240 4.246 4.287 4.322 4.358 + 4.410 4.434 4.485 4.639 4.709 4.771 4.796 4.810 + 4.827 4.843 4.868 4.970 5.000 5.021 5.112 5.143 + 5.239 5.284 5.293 5.305 5.352 5.375 5.393 5.462 + 5.481 5.552 5.662 5.709 5.800 5.831 5.856 5.906 + 5.947 6.112 6.151 6.737 11.736 13.045 13.398 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.514 -0.982 -0.822 -0.683 -0.568 -0.529 + -0.478 -0.437 -0.425 -0.394 -0.302 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.155 0.166 0.179 0.228 + 0.246 0.295 0.313 0.352 0.367 0.372 0.453 0.460 + 0.483 0.497 0.504 0.509 0.524 0.533 0.556 0.569 + 0.591 0.622 0.638 0.655 0.720 0.817 0.841 0.877 + 0.897 0.964 0.995 1.014 1.043 1.051 1.085 1.124 + 1.130 1.143 1.162 1.195 1.206 1.220 1.252 1.268 + 1.307 1.327 1.370 1.389 1.419 1.432 1.466 1.523 + 1.557 1.592 1.598 1.640 1.686 1.729 1.812 1.868 + 2.241 2.293 2.301 2.312 2.435 2.446 2.466 2.530 + 2.581 2.635 2.657 2.782 2.797 2.821 2.835 2.844 + 2.896 2.923 2.951 2.982 3.011 3.021 3.071 3.083 + 3.102 3.121 3.151 3.162 3.210 3.242 3.265 3.295 + 3.313 3.331 3.397 3.424 3.428 3.442 3.478 3.500 + 3.506 3.527 3.575 3.586 3.622 3.670 3.718 3.743 + 3.777 3.795 3.812 3.831 3.850 3.872 3.901 3.959 + 3.972 3.992 3.997 4.028 4.039 4.054 4.074 4.120 + 4.134 4.191 4.234 4.240 4.246 4.287 4.322 4.358 + 4.410 4.434 4.485 4.639 4.709 4.771 4.796 4.810 + 4.827 4.843 4.868 4.970 5.000 5.021 5.112 5.143 + 5.239 5.284 5.293 5.305 5.352 5.375 5.393 5.462 + 5.481 5.552 5.662 5.709 5.800 5.831 5.856 5.906 + 5.947 6.112 6.151 6.737 11.736 13.045 13.398 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.286691 0.000000 + 2 C -0.139111 0.000000 + 3 N -0.419896 0.000000 + 4 H 0.088779 0.000000 + 5 H 0.100554 0.000000 + 6 H 0.107601 0.000000 + 7 H 0.094341 0.000000 + 8 H 0.105638 0.000000 + 9 H 0.175431 0.000000 + 10 H 0.173353 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7277 Y 1.0984 Z 0.1879 + Tot 1.3309 + Quadrupole Moments (Debye-Ang) + XX -18.9916 XY -0.2406 YY -23.1999 + XZ 0.0535 YZ -0.3674 ZZ -19.2747 + Octopole Moments (Debye-Ang^2) + XXX -14.9008 XXY 1.6890 XYY -0.8224 + YYY 9.9122 XXZ 0.5006 XYZ 0.5573 + YYZ 0.1995 XZZ -5.5649 YZZ 1.6234 + ZZZ 0.1216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.0750 XXXY -1.1320 XXYY -40.3459 + XYYY -9.4445 YYYY -65.2113 XXXZ 10.6948 + XXYZ -2.1189 XYYZ 3.7645 YYYZ -4.0047 + XXZZ -33.6552 XYZZ -1.2706 YYZZ -17.8348 + XZZZ 9.4200 YZZZ -2.2261 ZZZZ -43.2500 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005416 -0.0028006 -0.0002283 0.0000142 0.0001381 -0.0000809 + 2 0.0006898 -0.0011976 0.0014446 -0.0000256 -0.0000470 -0.0000265 + 3 -0.0001408 0.0015257 -0.0011498 0.0000519 -0.0000089 0.0000646 + 7 8 9 10 + 1 0.0017069 0.0002812 0.0013799 0.0001309 + 2 -0.0002565 0.0003894 -0.0009907 0.0000201 + 3 -0.0013125 0.0002171 -0.0002548 0.0010075 + Max gradient component = 2.801E-03 + RMS gradient = 9.102E-04 + Gradient time: CPU 5.74 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3268393043 -0.1964748670 -0.2596039026 + 2 C 0.0080185306 0.3808876348 0.2326418710 + 3 N -1.0788286941 -0.5859929739 0.0681848917 + 4 H 2.1432707765 0.5125520380 -0.1211727084 + 5 H 1.2630480710 -0.4434318130 -1.3192679816 + 6 H 1.5592029698 -1.1127517686 0.2808945107 + 7 H -0.1815509076 1.3183548184 -0.2999109954 + 8 H 0.1007731974 0.6383255396 1.2884782367 + 9 H -1.6910140882 -0.5891734605 0.8693568118 + 10 H -1.6457623066 -0.3738976150 -0.7392429935 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150231934 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012706 0.045010 0.072980 0.080782 0.083078 0.084142 + 0.114977 0.137927 0.159957 0.160000 0.160025 0.160818 + 0.164255 0.231253 0.327785 0.344801 0.347797 0.348550 + 0.349036 0.350638 0.365319 0.459063 0.466390 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011506 + Step Taken. Stepsize is 0.078366 + + Maximum Tolerance Cnvgd? + Gradient 0.001552 0.000300 NO + Displacement 0.038444 0.001200 NO + Energy change -0.000126 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064287 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3280299476 -0.1961465741 -0.2602417542 + 2 C 0.0085074994 0.3785883320 0.2373766453 + 3 N -1.0756924225 -0.5949344235 0.0724694876 + 4 H 2.1423757582 0.5158441715 -0.1253663966 + 5 H 1.2592203046 -0.4417645066 -1.3199461104 + 6 H 1.5660806747 -1.1120583460 0.2780963171 + 7 H -0.1867653381 1.3129844691 -0.2983102263 + 8 H 0.1027931779 0.6312026199 1.2933873963 + 9 H -1.7042593926 -0.5678084699 0.8627152226 + 10 H -1.6362933560 -0.3775097395 -0.7398228409 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8830190679 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522854 + N ( 3) 2.459189 1.466435 + H ( 4) 1.090083 2.168828 3.410122 + H ( 5) 1.089971 2.159286 2.722884 1.767484 + H ( 6) 1.088747 2.156321 2.699753 1.773405 1.759885 + H ( 7) 2.138581 1.094618 2.137247 2.467841 2.492741 3.047219 + H ( 8) 2.144639 1.089891 2.093533 2.487181 3.052555 2.492185 + H ( 9) 3.254834 2.054333 1.010109 4.116699 3.682677 3.366469 + H ( 10) 3.008339 2.057176 1.010626 3.931155 2.953755 3.439611 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755612 + H ( 9) 2.681073 2.211005 + H ( 10) 2.270206 2.859347 1.615228 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17701 function pairs ( 22171 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0832054998 3.48E-02 + 2 -134.9330421389 1.34E-02 + 3 -135.0972443827 4.04E-03 + 4 -135.1185582568 2.96E-03 + 5 -135.1500109916 2.77E-04 + 6 -135.1502832785 6.67E-05 + 7 -135.1503015809 1.41E-05 + 8 -135.1503024532 1.98E-06 + 9 -135.1503024701 8.27E-07 + 10 -135.1503024731 2.15E-07 + 11 -135.1503024734 3.31E-08 + 12 -135.1503024732 4.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 25.25 s + SCF energy in the final basis set = -135.1503024732 + Total energy in the final basis set = -135.1503024732 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.567 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.245 0.295 0.312 0.352 0.366 0.371 0.451 0.459 + 0.484 0.496 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.655 0.720 0.816 0.842 0.877 + 0.896 0.964 0.991 1.013 1.040 1.050 1.086 1.124 + 1.129 1.144 1.165 1.195 1.205 1.219 1.253 1.266 + 1.308 1.326 1.369 1.387 1.418 1.431 1.466 1.525 + 1.557 1.593 1.597 1.641 1.684 1.727 1.811 1.866 + 2.238 2.292 2.302 2.312 2.435 2.447 2.463 2.531 + 2.581 2.633 2.657 2.782 2.797 2.821 2.836 2.843 + 2.896 2.921 2.951 2.984 3.011 3.020 3.063 3.085 + 3.103 3.122 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.330 3.395 3.423 3.425 3.439 3.476 3.498 + 3.502 3.525 3.571 3.585 3.622 3.672 3.715 3.741 + 3.775 3.797 3.811 3.830 3.847 3.874 3.899 3.960 + 3.970 3.990 3.997 4.027 4.035 4.052 4.073 4.118 + 4.132 4.184 4.232 4.239 4.243 4.287 4.319 4.362 + 4.415 4.431 4.488 4.636 4.710 4.776 4.791 4.811 + 4.826 4.845 4.877 4.963 4.997 5.020 5.111 5.145 + 5.239 5.283 5.293 5.305 5.352 5.373 5.389 5.458 + 5.482 5.558 5.651 5.705 5.800 5.829 5.853 5.899 + 5.931 6.104 6.147 6.743 11.729 13.008 13.390 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.567 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.304 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.245 0.295 0.312 0.352 0.366 0.371 0.451 0.459 + 0.484 0.496 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.655 0.720 0.816 0.842 0.877 + 0.896 0.964 0.991 1.013 1.040 1.050 1.086 1.124 + 1.129 1.144 1.165 1.195 1.205 1.219 1.253 1.266 + 1.308 1.326 1.369 1.387 1.418 1.431 1.466 1.525 + 1.557 1.593 1.597 1.641 1.684 1.727 1.811 1.866 + 2.238 2.292 2.302 2.312 2.435 2.447 2.463 2.531 + 2.581 2.633 2.657 2.782 2.797 2.821 2.836 2.843 + 2.896 2.921 2.951 2.984 3.011 3.020 3.063 3.085 + 3.103 3.122 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.330 3.395 3.423 3.425 3.439 3.476 3.498 + 3.502 3.525 3.571 3.585 3.622 3.672 3.715 3.741 + 3.775 3.797 3.811 3.830 3.847 3.874 3.899 3.960 + 3.970 3.990 3.997 4.027 4.035 4.052 4.073 4.118 + 4.132 4.184 4.232 4.239 4.243 4.287 4.319 4.362 + 4.415 4.431 4.488 4.636 4.710 4.776 4.791 4.811 + 4.826 4.845 4.877 4.963 4.997 5.020 5.111 5.145 + 5.239 5.283 5.293 5.305 5.352 5.373 5.389 5.458 + 5.482 5.558 5.651 5.705 5.800 5.829 5.853 5.899 + 5.931 6.104 6.147 6.743 11.729 13.008 13.390 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288223 0.000000 + 2 C -0.139710 0.000000 + 3 N -0.416043 0.000000 + 4 H 0.089298 0.000000 + 5 H 0.100724 0.000000 + 6 H 0.108533 0.000000 + 7 H 0.094160 0.000000 + 8 H 0.106182 0.000000 + 9 H 0.173720 0.000000 + 10 H 0.171358 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7223 Y 1.1449 Z 0.1664 + Tot 1.3639 + Quadrupole Moments (Debye-Ang) + XX -18.9609 XY -0.3269 YY -23.2794 + XZ 0.0634 YZ -0.3066 ZZ -19.2973 + Octopole Moments (Debye-Ang^2) + XXX -14.9779 XXY 1.8582 XYY -0.7200 + YYY 10.1707 XXZ 0.5183 XYZ 0.4731 + YYZ 0.0758 XZZ -5.5310 YZZ 1.7301 + ZZZ -0.0090 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.8776 XXXY -1.4591 XXYY -40.4757 + XYYY -9.7001 YYYY -65.5012 XXXZ 10.6375 + XXYZ -2.0305 XYYZ 3.9072 YYYZ -3.9220 + XXZZ -33.7476 XYZZ -1.3816 YYZZ -17.9339 + XZZZ 9.5833 YZZZ -2.1585 ZZZZ -43.3941 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001649 -0.0032213 0.0016601 -0.0000443 0.0000303 0.0000364 + 2 0.0001425 0.0004638 -0.0003452 0.0000219 0.0000020 -0.0000444 + 3 -0.0001737 0.0027442 -0.0015815 0.0000360 -0.0000293 -0.0000145 + 7 8 9 10 + 1 0.0014289 0.0003241 0.0003996 -0.0007787 + 2 -0.0006036 -0.0000937 -0.0002887 0.0007454 + 3 -0.0019122 -0.0000288 -0.0001927 0.0011525 + Max gradient component = 3.221E-03 + RMS gradient = 1.041E-03 + Gradient time: CPU 5.98 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3280299476 -0.1961465741 -0.2602417542 + 2 C 0.0085074994 0.3785883320 0.2373766453 + 3 N -1.0756924225 -0.5949344235 0.0724694876 + 4 H 2.1423757582 0.5158441715 -0.1253663966 + 5 H 1.2592203046 -0.4417645066 -1.3199461104 + 6 H 1.5660806747 -1.1120583460 0.2780963171 + 7 H -0.1867653381 1.3129844691 -0.2983102263 + 8 H 0.1027931779 0.6312026199 1.2933873963 + 9 H -1.7042593926 -0.5678084699 0.8627152226 + 10 H -1.6362933560 -0.3775097395 -0.7398228409 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150302473 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012732 0.045012 0.070630 0.078816 0.083159 0.084173 + 0.100386 0.133748 0.159766 0.159986 0.160124 0.160952 + 0.164009 0.230828 0.325945 0.344521 0.345366 0.348057 + 0.348649 0.349418 0.362813 0.458802 0.460394 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002263 + Step Taken. Stepsize is 0.022547 + + Maximum Tolerance Cnvgd? + Gradient 0.000922 0.000300 NO + Displacement 0.011028 0.001200 NO + Energy change -0.000071 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017360 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3291375529 -0.1961324214 -0.2605297205 + 2 C 0.0099600733 0.3779372481 0.2374225031 + 3 N -1.0747844037 -0.5982698444 0.0724982800 + 4 H 2.1434274789 0.5161187306 -0.1267485760 + 5 H 1.2595001103 -0.4423851221 -1.3199868200 + 6 H 1.5674142617 -1.1114557461 0.2785026517 + 7 H -0.1912585709 1.3117297188 -0.2964638642 + 8 H 0.1024436022 0.6296899408 1.2937369372 + 9 H -1.7062828502 -0.5627837520 0.8611031965 + 10 H -1.6355604013 -0.3760512193 -0.7391768474 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8566180381 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522413 + N ( 3) 2.459972 1.468622 + H ( 4) 1.090077 2.168732 3.411517 + H ( 5) 1.089926 2.158658 2.722535 1.767449 + H ( 6) 1.088645 2.155375 2.699446 1.773420 1.760010 + H ( 7) 2.141622 1.094300 2.136551 2.472359 2.495840 3.048827 + H ( 8) 2.145345 1.089832 2.094081 2.489235 3.052815 2.491672 + H ( 9) 3.256727 2.054124 1.010914 4.118270 3.683411 3.370097 + H ( 10) 3.008473 2.056692 1.011270 3.930876 2.953492 3.440282 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755044 + H ( 9) 2.673773 2.209221 + H ( 10) 2.265084 2.857431 1.612689 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0808461318 3.48E-02 + 2 -134.9328165640 1.34E-02 + 3 -135.0972198854 4.04E-03 + 4 -135.1185282940 2.96E-03 + 5 -135.1500202842 2.79E-04 + 6 -135.1502970502 6.71E-05 + 7 -135.1503155220 1.41E-05 + 8 -135.1503163980 2.00E-06 + 9 -135.1503164151 8.36E-07 + 10 -135.1503164182 2.14E-07 + 11 -135.1503164184 3.31E-08 + 12 -135.1503164182 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.90 s wall 26.24 s + SCF energy in the final basis set = -135.1503164182 + Total energy in the final basis set = -135.1503164182 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.654 0.720 0.815 0.842 0.877 + 0.896 0.964 0.990 1.013 1.039 1.049 1.086 1.124 + 1.128 1.144 1.165 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.387 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.531 + 2.580 2.634 2.657 2.782 2.797 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.011 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.585 3.621 3.673 3.713 3.739 + 3.774 3.796 3.812 3.829 3.846 3.874 3.899 3.960 + 3.971 3.989 3.998 4.027 4.034 4.051 4.073 4.117 + 4.131 4.183 4.231 4.237 4.244 4.287 4.318 4.363 + 4.415 4.430 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.111 5.146 + 5.239 5.283 5.293 5.305 5.352 5.372 5.388 5.457 + 5.482 5.559 5.647 5.703 5.801 5.828 5.852 5.896 + 5.925 6.101 6.144 6.744 11.721 12.985 13.391 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.591 0.621 0.638 0.654 0.720 0.815 0.842 0.877 + 0.896 0.964 0.990 1.013 1.039 1.049 1.086 1.124 + 1.128 1.144 1.165 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.387 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.531 + 2.580 2.634 2.657 2.782 2.797 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.011 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.297 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.585 3.621 3.673 3.713 3.739 + 3.774 3.796 3.812 3.829 3.846 3.874 3.899 3.960 + 3.971 3.989 3.998 4.027 4.034 4.051 4.073 4.117 + 4.131 4.183 4.231 4.237 4.244 4.287 4.318 4.363 + 4.415 4.430 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.111 5.146 + 5.239 5.283 5.293 5.305 5.352 5.372 5.388 5.457 + 5.482 5.559 5.647 5.703 5.801 5.828 5.852 5.896 + 5.925 6.101 6.144 6.744 11.721 12.985 13.391 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288338 0.000000 + 2 C -0.140066 0.000000 + 3 N -0.415286 0.000000 + 4 H 0.089510 0.000000 + 5 H 0.100845 0.000000 + 6 H 0.108877 0.000000 + 7 H 0.094382 0.000000 + 8 H 0.106187 0.000000 + 9 H 0.173176 0.000000 + 10 H 0.170715 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7159 Y 1.1635 Z 0.1643 + Tot 1.3760 + Quadrupole Moments (Debye-Ang) + XX -18.9490 XY -0.3661 YY -23.3018 + XZ 0.0616 YZ -0.2972 ZZ -19.3094 + Octopole Moments (Debye-Ang^2) + XXX -14.9940 XXY 1.9294 XYY -0.6951 + YYY 10.2752 XXZ 0.5237 XYZ 0.4594 + YYZ 0.0664 XZZ -5.5205 YZZ 1.7638 + ZZZ -0.0153 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.9005 XXXY -1.5814 XXYY -40.5432 + XYYY -9.7993 YYYY -65.6088 XXXZ 10.6181 + XXYZ -2.0189 XYYZ 3.9288 YYYZ -3.9090 + XXZZ -33.7900 XYZZ -1.4262 YYZZ -17.9599 + XZZZ 9.5943 YZZZ -2.1487 ZZZZ -43.4089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002474 -0.0020596 0.0019023 -0.0000300 -0.0000061 0.0000145 + 2 -0.0000839 0.0010762 -0.0012520 0.0000291 0.0000365 -0.0000050 + 3 -0.0000496 0.0025176 -0.0017482 0.0000143 -0.0000120 -0.0000160 + 7 8 9 10 + 1 0.0009574 0.0001309 -0.0000180 -0.0011387 + 2 -0.0007024 -0.0000805 -0.0000441 0.0010260 + 3 -0.0017167 -0.0000548 -0.0000247 0.0010900 + Max gradient component = 2.518E-03 + RMS gradient = 9.657E-04 + Gradient time: CPU 5.91 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3291375529 -0.1961324214 -0.2605297205 + 2 C 0.0099600733 0.3779372481 0.2374225031 + 3 N -1.0747844037 -0.5982698444 0.0724982800 + 4 H 2.1434274789 0.5161187306 -0.1267485760 + 5 H 1.2595001103 -0.4423851221 -1.3199868200 + 6 H 1.5674142617 -1.1114557461 0.2785026517 + 7 H -0.1912585709 1.3117297188 -0.2964638642 + 8 H 0.1024436022 0.6296899408 1.2937369372 + 9 H -1.7062828502 -0.5627837520 0.8611031965 + 10 H -1.6355604013 -0.3760512193 -0.7391768474 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150316418 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013832 0.044493 0.058090 0.076225 0.083089 0.084142 + 0.093256 0.133626 0.159423 0.160099 0.160138 0.160481 + 0.164110 0.231232 0.328883 0.336289 0.345025 0.347940 + 0.348609 0.349272 0.354852 0.459077 0.464758 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000291 + Step Taken. Stepsize is 0.006615 + + Maximum Tolerance Cnvgd? + Gradient 0.000351 0.000300 NO + Displacement 0.003719 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006148 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3293518426 -0.1960888106 -0.2606428921 + 2 C 0.0106087731 0.3779292363 0.2367928686 + 3 N -1.0745820367 -0.5989559899 0.0718715614 + 4 H 2.1440091670 0.5157754973 -0.1269996790 + 5 H 1.2600789045 -0.4431182531 -1.3199181397 + 6 H 1.5670294951 -1.1111347213 0.2791208779 + 7 H -0.1927716560 1.3119787346 -0.2955312079 + 8 H 0.1018004639 0.6297805089 1.2932984814 + 9 H -1.7053226651 -0.5629143918 0.8611587058 + 10 H -1.6362054352 -0.3748542776 -0.7387928359 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8527204265 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521848 + N ( 3) 2.460034 1.469402 + H ( 4) 1.090082 2.168581 3.411965 + H ( 5) 1.089902 2.158389 2.722500 1.767446 + H ( 6) 1.088643 2.154425 2.698776 1.773324 1.759940 + H ( 7) 2.142976 1.094158 2.136410 2.474447 2.498101 3.049361 + H ( 8) 2.145618 1.089931 2.094171 2.490153 3.053133 2.491232 + H ( 9) 3.256110 2.054128 1.010993 4.117934 3.683077 3.368620 + H ( 10) 3.009172 2.056805 1.011345 3.931607 2.954798 3.440781 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754009 + H ( 9) 2.672259 2.207931 + H ( 10) 2.263932 2.856458 1.612448 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805258476 3.48E-02 + 2 -134.9328039881 1.34E-02 + 3 -135.0972246374 4.04E-03 + 4 -135.1185247156 2.96E-03 + 5 -135.1500209729 2.80E-04 + 6 -135.1502986271 6.72E-05 + 7 -135.1503171500 1.42E-05 + 8 -135.1503180270 2.00E-06 + 9 -135.1503180442 8.38E-07 + 10 -135.1503180472 2.14E-07 + 11 -135.1503180475 3.31E-08 + 12 -135.1503180473 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.94 s wall 25.28 s + SCF energy in the final basis set = -135.1503180473 + Total energy in the final basis set = -135.1503180473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.580 2.634 2.657 2.782 2.798 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.012 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.796 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.033 4.051 4.073 4.117 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.238 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.646 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.726 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.580 2.634 2.657 2.782 2.798 2.820 2.835 2.842 + 2.896 2.920 2.951 2.985 3.012 3.019 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.796 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.033 4.051 4.073 4.117 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.238 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.646 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288192 0.000000 + 2 C -0.140178 0.000000 + 3 N -0.415316 0.000000 + 4 H 0.089541 0.000000 + 5 H 0.100892 0.000000 + 6 H 0.108920 0.000000 + 7 H 0.094503 0.000000 + 8 H 0.106094 0.000000 + 9 H 0.173099 0.000000 + 10 H 0.170636 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7134 Y 1.1674 Z 0.1662 + Tot 1.3782 + Quadrupole Moments (Debye-Ang) + XX -18.9475 XY -0.3756 YY -23.3035 + XZ 0.0585 YZ -0.2998 ZZ -19.3123 + Octopole Moments (Debye-Ang^2) + XXX -14.9881 XXY 1.9445 XYY -0.6953 + YYY 10.2974 XXZ 0.5248 XYZ 0.4634 + YYZ 0.0782 XZZ -5.5196 YZZ 1.7667 + ZZZ 0.0008 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.9043 XXXY -1.6075 XXYY -40.5567 + XYYY -9.8191 YYYY -65.6334 XXXZ 10.6130 + XXYZ -2.0236 XYYZ 3.9204 YYYZ -3.9138 + XXZZ -33.7928 XYZZ -1.4364 YYZZ -17.9612 + XZZZ 9.5766 YZZZ -2.1531 ZZZZ -43.3970 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000858 -0.0013971 0.0017238 -0.0000129 0.0000069 -0.0000067 + 2 -0.0000699 0.0011411 -0.0015136 0.0000157 0.0000294 0.0000062 + 3 0.0000060 0.0022080 -0.0017622 0.0000114 0.0000001 -0.0000018 + 7 8 9 10 + 1 0.0007837 0.0000040 -0.0000308 -0.0011566 + 2 -0.0006921 -0.0000010 0.0000112 0.0010732 + 3 -0.0015228 -0.0000251 0.0000096 0.0010768 + Max gradient component = 2.208E-03 + RMS gradient = 8.864E-04 + Gradient time: CPU 5.97 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293518426 -0.1960888106 -0.2606428921 + 2 C 0.0106087731 0.3779292363 0.2367928686 + 3 N -1.0745820367 -0.5989559899 0.0718715614 + 4 H 2.1440091670 0.5157754973 -0.1269996790 + 5 H 1.2600789045 -0.4431182531 -1.3199181397 + 6 H 1.5670294951 -1.1111347213 0.2791208779 + 7 H -0.1927716560 1.3119787346 -0.2955312079 + 8 H 0.1018004639 0.6297805089 1.2932984814 + 9 H -1.7053226651 -0.5629143918 0.8611587058 + 10 H -1.6362054352 -0.3748542776 -0.7387928359 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318047 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013689 0.040442 0.057363 0.076201 0.082885 0.084060 + 0.096936 0.133883 0.158469 0.159984 0.160101 0.160319 + 0.164099 0.231160 0.325126 0.331328 0.345011 0.347796 + 0.348555 0.348998 0.352086 0.459055 0.463662 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002112 + + Maximum Tolerance Cnvgd? + Gradient 0.000058 0.000300 YES + Displacement 0.001378 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002044 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8531463955 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521696 + N ( 3) 2.459981 1.469499 + H ( 4) 1.090087 2.168601 3.412040 + H ( 5) 1.089900 2.158363 2.722392 1.767475 + H ( 6) 1.088662 2.154196 2.698652 1.773254 1.759873 + H ( 7) 2.143116 1.094151 2.136539 2.474679 2.498670 3.049377 + H ( 8) 2.145575 1.089969 2.094230 2.490323 3.053175 2.490982 + H ( 9) 3.255807 2.054228 1.010953 4.117848 3.682821 3.367945 + H ( 10) 3.009362 2.056897 1.011320 3.931857 2.955123 3.440967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753729 + H ( 9) 2.672528 2.207862 + H ( 10) 2.264120 2.856384 1.612546 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17695 function pairs ( 22165 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805710594 3.48E-02 + 2 -134.9328116449 1.34E-02 + 3 -135.0972260097 4.04E-03 + 4 -135.1185258547 2.96E-03 + 5 -135.1500211296 2.80E-04 + 6 -135.1502987225 6.72E-05 + 7 -135.1503172496 1.42E-05 + 8 -135.1503181266 2.00E-06 + 9 -135.1503181438 8.38E-07 + 10 -135.1503181468 2.14E-07 + 11 -135.1503181471 3.31E-08 + 12 -135.1503181469 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.77 s wall 25.47 s + SCF energy in the final basis set = -135.1503181469 + Total energy in the final basis set = -135.1503181469 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288140 0.000000 + 2 C -0.140186 0.000000 + 3 N -0.415392 0.000000 + 4 H 0.089539 0.000000 + 5 H 0.100896 0.000000 + 6 H 0.108901 0.000000 + 7 H 0.094522 0.000000 + 8 H 0.106074 0.000000 + 9 H 0.173121 0.000000 + 10 H 0.170664 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7132 Y 1.1671 Z 0.1670 + Tot 1.3779 + Quadrupole Moments (Debye-Ang) + XX -18.9475 XY -0.3750 YY -23.3021 + XZ 0.0577 YZ -0.3015 ZZ -19.3125 + Octopole Moments (Debye-Ang^2) + XXX -14.9847 XXY 1.9426 XYY -0.6974 + YYY 10.2957 XXZ 0.5249 XYZ 0.4662 + YYZ 0.0828 XZZ -5.5197 YZZ 1.7644 + ZZZ 0.0065 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.8986 XXXY -1.6063 XXYY -40.5553 + XYYY -9.8183 YYYY -65.6339 XXXZ 10.6108 + XXYZ -2.0269 XYYZ 3.9149 YYYZ -3.9173 + XXZZ -33.7906 XYZZ -1.4366 YYZZ -17.9596 + XZZZ 9.5703 YZZZ -2.1556 ZZZZ -43.3930 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000161 -0.0012850 0.0016392 -0.0000012 0.0000138 -0.0000082 + 2 -0.0000215 0.0011101 -0.0015394 0.0000058 0.0000181 0.0000034 + 3 0.0000149 0.0021253 -0.0017471 0.0000134 0.0000033 0.0000041 + 7 8 9 10 + 1 0.0007801 -0.0000083 -0.0000092 -0.0011373 + 2 -0.0006689 0.0000251 0.0000028 0.0010644 + 3 -0.0014792 -0.0000141 -0.0000000 0.0010794 + Max gradient component = 2.125E-03 + RMS gradient = 8.631E-04 + Gradient time: CPU 5.83 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318147 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 20.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012722 0.025977 0.065716 0.076964 0.081885 0.083869 + 0.095101 0.133733 0.158130 0.159775 0.160258 0.160935 + 0.164249 0.229241 0.322794 0.343380 0.346526 0.348201 + 0.348630 0.348842 0.357605 0.459016 0.463457 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001641 + + Maximum Tolerance Cnvgd? + Gradient 0.000025 0.000300 YES + Displacement 0.001017 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521696 + N ( 3) 2.459981 1.469499 + H ( 4) 1.090087 2.168601 3.412040 + H ( 5) 1.089900 2.158363 2.722392 1.767475 + H ( 6) 1.088662 2.154196 2.698652 1.773254 1.759873 + H ( 7) 2.143116 1.094151 2.136539 2.474679 2.498670 3.049377 + H ( 8) 2.145575 1.089969 2.094230 2.490323 3.053175 2.490982 + H ( 9) 3.255807 2.054228 1.010953 4.117848 3.682821 3.367945 + H ( 10) 3.009362 2.056897 1.011320 3.931857 2.955123 3.440967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753729 + H ( 9) 2.672528 2.207862 + H ( 10) 2.264120 2.856384 1.612546 + + Final energy is -135.150318146852 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089969 +H 1 1.094151 2 106.824346 +N 1 1.469499 2 108.913175 3 121.233604 0 +H 4 1.010953 1 110.456060 2 -21.195721 0 +H 4 1.011320 1 110.658971 2 -137.973118 0 +C 1 1.521696 2 109.364416 3 -117.742578 0 +H 7 1.088662 1 110.122054 2 -61.776154 0 +H 7 1.089900 1 110.379388 2 179.357495 0 +H 7 1.090087 1 111.186475 2 59.089448 0 +$end + +PES scan, value: 20.0000 energy: -135.1503181469 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521696 + N ( 3) 2.459981 1.469499 + H ( 4) 1.090087 2.168601 3.412040 + H ( 5) 1.089900 2.158363 2.722392 1.767475 + H ( 6) 1.088662 2.154196 2.698652 1.773254 1.759873 + H ( 7) 2.143116 1.094151 2.136539 2.474679 2.498670 3.049377 + H ( 8) 2.145575 1.089969 2.094230 2.490323 3.053175 2.490982 + H ( 9) 3.255807 2.054228 1.010953 4.117848 3.682821 3.367945 + H ( 10) 3.009362 2.056897 1.011320 3.931857 2.955123 3.440967 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753729 + H ( 9) 2.672528 2.207862 + H ( 10) 2.264120 2.856384 1.612546 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805710587 3.48E-02 + 2 -134.9328116441 1.34E-02 + 3 -135.0972260090 4.04E-03 + 4 -135.1185258539 2.96E-03 + 5 -135.1500211288 2.80E-04 + 6 -135.1502987217 6.72E-05 + 7 -135.1503172488 1.42E-05 + 8 -135.1503181259 2.00E-06 + 9 -135.1503181430 8.38E-07 + 10 -135.1503181461 2.14E-07 + 11 -135.1503181463 3.31E-08 + 12 -135.1503181461 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.81 s wall 24.50 s + SCF energy in the final basis set = -135.1503181461 + Total energy in the final basis set = -135.1503181461 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.514 -0.982 -0.822 -0.683 -0.566 -0.529 + -0.478 -0.436 -0.425 -0.395 -0.305 + -- Virtual -- + 0.066 0.104 0.107 0.127 0.154 0.166 0.179 0.227 + 0.244 0.295 0.312 0.352 0.366 0.371 0.450 0.459 + 0.485 0.495 0.503 0.509 0.524 0.533 0.555 0.568 + 0.592 0.621 0.638 0.654 0.720 0.814 0.842 0.878 + 0.896 0.964 0.990 1.014 1.039 1.049 1.086 1.124 + 1.128 1.144 1.166 1.195 1.205 1.218 1.254 1.266 + 1.308 1.326 1.368 1.386 1.418 1.431 1.465 1.525 + 1.557 1.593 1.597 1.641 1.684 1.725 1.810 1.864 + 2.236 2.291 2.301 2.312 2.435 2.447 2.462 2.532 + 2.579 2.634 2.657 2.782 2.798 2.820 2.835 2.841 + 2.896 2.920 2.951 2.985 3.012 3.018 3.061 3.086 + 3.103 3.123 3.154 3.159 3.205 3.241 3.267 3.298 + 3.314 3.329 3.394 3.422 3.425 3.438 3.476 3.496 + 3.502 3.524 3.570 3.584 3.621 3.673 3.713 3.738 + 3.775 3.795 3.812 3.829 3.846 3.875 3.899 3.960 + 3.971 3.989 3.999 4.026 4.034 4.051 4.073 4.118 + 4.131 4.182 4.231 4.237 4.244 4.287 4.318 4.363 + 4.416 4.431 4.488 4.635 4.710 4.777 4.790 4.811 + 4.826 4.847 4.878 4.961 4.995 5.019 5.112 5.146 + 5.239 5.283 5.293 5.305 5.353 5.372 5.388 5.456 + 5.483 5.559 5.647 5.703 5.801 5.829 5.851 5.895 + 5.923 6.101 6.143 6.744 11.719 12.979 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288140 0.000000 + 2 C -0.140186 0.000000 + 3 N -0.415392 0.000000 + 4 H 0.089539 0.000000 + 5 H 0.100896 0.000000 + 6 H 0.108901 0.000000 + 7 H 0.094522 0.000000 + 8 H 0.106074 0.000000 + 9 H 0.173121 0.000000 + 10 H 0.170664 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7132 Y 1.1671 Z 0.1670 + Tot 1.3779 + Quadrupole Moments (Debye-Ang) + XX -18.9475 XY -0.3750 YY -23.3021 + XZ 0.0577 YZ -0.3015 ZZ -19.3125 + Octopole Moments (Debye-Ang^2) + XXX -14.9847 XXY 1.9426 XYY -0.6974 + YYY 10.2957 XXZ 0.5249 XYZ 0.4662 + YYZ 0.0828 XZZ -5.5197 YZZ 1.7644 + ZZZ 0.0065 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.8986 XXXY -1.6063 XXYY -40.5553 + XYYY -9.8183 YYYY -65.6339 XXXZ 10.6108 + XXYZ -2.0269 XYYZ 3.9149 YYYZ -3.9173 + XXZZ -33.7906 XYZZ -1.4366 YYZZ -17.9596 + XZZZ 9.5703 YZZZ -2.1556 ZZZZ -43.3930 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000161 -0.0012850 0.0016392 -0.0000012 0.0000138 -0.0000082 + 2 -0.0000215 0.0011101 -0.0015394 0.0000058 0.0000181 0.0000034 + 3 0.0000149 0.0021253 -0.0017471 0.0000134 0.0000033 0.0000041 + 7 8 9 10 + 1 0.0007801 -0.0000083 -0.0000092 -0.0011373 + 2 -0.0006689 0.0000251 0.0000028 0.0010644 + 3 -0.0014792 -0.0000141 -0.0000000 0.0010794 + Max gradient component = 2.125E-03 + RMS gradient = 8.631E-04 + Gradient time: CPU 6.02 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3293023434 -0.1960328325 -0.2606561472 + 2 C 0.0106802827 0.3779989003 0.2366170828 + 3 N -1.0746056860 -0.5989155671 0.0716345092 + 4 H 2.1441214565 0.5156740404 -0.1271170055 + 5 H 1.2601427625 -0.4434701083 -1.3198410903 + 6 H 1.5668652326 -1.1109669590 0.2793840662 + 7 H -0.1928013217 1.3122600046 -0.2952841043 + 8 H 0.1017082258 0.6298793503 1.2931696409 + 9 H -1.7049483481 -0.5634609980 0.8612151843 + 10 H -1.6364680944 -0.3745682978 -0.7387643955 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150318146 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 20.000 30.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056695 0.072857 0.080579 0.082970 + 0.084065 0.100909 0.133548 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218838 0.302038 0.343373 0.348026 + 0.348162 0.348243 0.349678 0.358003 0.457523 0.458133 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01509308 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01492594 + Step Taken. Stepsize is 0.171952 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180406 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3403061755 -0.2011012219 -0.2670459942 + 2 C 0.0214225095 0.3771878931 0.2245164908 + 3 N -1.0891399253 -0.5747636237 0.0837802876 + 4 H 2.1574889690 0.5065634625 -0.1266508551 + 5 H 1.2761039850 -0.4450118867 -1.3273617207 + 6 H 1.5707706210 -1.1187379782 0.2714949509 + 7 H -0.2318992044 1.3283369701 -0.2533076291 + 8 H 0.0992319330 0.6301322580 1.2818764388 + 9 H -1.7185577891 -0.5389017417 0.8740692315 + 10 H -1.6217304211 -0.4153065987 -0.7610134599 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.6848175093 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521679 + N ( 3) 2.482924 1.469479 + H ( 4) 1.090086 2.168602 3.428432 + H ( 5) 1.089901 2.158371 2.757270 1.767496 + H ( 6) 1.088668 2.154178 2.721446 1.773235 1.759852 + H ( 7) 2.193445 1.094154 2.114304 2.529927 2.563675 3.084350 + H ( 8) 2.151831 1.089975 2.073508 2.497126 3.057628 2.498969 + H ( 9) 3.282210 2.070911 1.010945 4.137412 3.717945 3.393963 + H ( 10) 3.010573 2.073468 1.011314 3.941416 2.952808 3.428258 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718699 + H ( 9) 2.639643 2.199388 + H ( 10) 2.286851 2.868458 1.642604 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0748424908 3.47E-02 + 2 -134.9330739764 1.34E-02 + 3 -135.0971425963 4.02E-03 + 4 -135.1182624092 2.95E-03 + 5 -135.1495361869 2.76E-04 + 6 -135.1498058121 6.61E-05 + 7 -135.1498238041 1.39E-05 + 8 -135.1498246473 2.11E-06 + 9 -135.1498246656 8.92E-07 + 10 -135.1498246691 2.05E-07 + 11 -135.1498246693 3.20E-08 + 12 -135.1498246691 4.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.70 s wall 24.45 s + SCF energy in the final basis set = -135.1498246691 + Total energy in the final basis set = -135.1498246691 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.556 -10.516 -0.978 -0.822 -0.685 -0.566 -0.527 + -0.479 -0.440 -0.426 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.109 0.126 0.154 0.166 0.178 0.229 + 0.246 0.295 0.309 0.351 0.368 0.372 0.452 0.458 + 0.484 0.500 0.502 0.509 0.528 0.537 0.552 0.572 + 0.590 0.621 0.638 0.653 0.724 0.806 0.840 0.875 + 0.897 0.960 0.989 1.018 1.035 1.049 1.082 1.125 + 1.126 1.146 1.166 1.196 1.207 1.216 1.258 1.272 + 1.310 1.330 1.372 1.394 1.419 1.436 1.458 1.517 + 1.555 1.594 1.595 1.644 1.690 1.726 1.812 1.857 + 2.241 2.288 2.303 2.314 2.431 2.435 2.480 2.530 + 2.570 2.636 2.658 2.773 2.801 2.815 2.830 2.840 + 2.890 2.927 2.953 2.972 3.006 3.026 3.068 3.082 + 3.097 3.120 3.146 3.170 3.221 3.242 3.270 3.291 + 3.303 3.327 3.403 3.419 3.423 3.447 3.481 3.506 + 3.508 3.526 3.561 3.579 3.603 3.670 3.723 3.737 + 3.774 3.777 3.814 3.832 3.844 3.879 3.899 3.962 + 3.978 3.991 4.004 4.029 4.045 4.052 4.073 4.123 + 4.131 4.192 4.214 4.234 4.265 4.284 4.322 4.344 + 4.379 4.433 4.474 4.650 4.691 4.759 4.790 4.806 + 4.829 4.854 4.891 4.972 5.003 5.021 5.103 5.144 + 5.224 5.273 5.291 5.304 5.343 5.365 5.398 5.447 + 5.479 5.521 5.668 5.712 5.800 5.813 5.851 5.895 + 5.957 6.104 6.139 6.718 11.721 12.958 13.379 + + Beta MOs + -- Occupied -- +-14.715 -10.556 -10.516 -0.978 -0.822 -0.685 -0.566 -0.527 + -0.479 -0.440 -0.426 -0.393 -0.300 + -- Virtual -- + 0.066 0.104 0.109 0.126 0.154 0.166 0.178 0.229 + 0.246 0.295 0.309 0.351 0.368 0.372 0.452 0.458 + 0.484 0.500 0.502 0.509 0.528 0.537 0.552 0.572 + 0.590 0.621 0.638 0.653 0.724 0.806 0.840 0.875 + 0.897 0.960 0.989 1.018 1.035 1.049 1.082 1.125 + 1.126 1.146 1.166 1.196 1.207 1.216 1.258 1.272 + 1.310 1.330 1.372 1.394 1.419 1.436 1.458 1.517 + 1.555 1.594 1.595 1.644 1.690 1.726 1.812 1.857 + 2.241 2.288 2.303 2.314 2.431 2.435 2.480 2.530 + 2.570 2.636 2.658 2.773 2.801 2.815 2.830 2.840 + 2.890 2.927 2.953 2.972 3.006 3.026 3.068 3.082 + 3.097 3.120 3.146 3.170 3.221 3.242 3.270 3.291 + 3.303 3.327 3.403 3.419 3.423 3.447 3.481 3.506 + 3.508 3.526 3.561 3.579 3.603 3.670 3.723 3.737 + 3.774 3.777 3.814 3.832 3.844 3.879 3.899 3.962 + 3.978 3.991 4.004 4.029 4.045 4.052 4.073 4.123 + 4.131 4.192 4.214 4.234 4.265 4.284 4.322 4.344 + 4.379 4.433 4.474 4.650 4.691 4.759 4.790 4.806 + 4.829 4.854 4.891 4.972 5.003 5.021 5.103 5.144 + 5.224 5.273 5.291 5.304 5.343 5.365 5.398 5.447 + 5.479 5.521 5.668 5.712 5.800 5.813 5.851 5.895 + 5.957 6.104 6.139 6.718 11.721 12.958 13.379 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.288615 0.000000 + 2 C -0.134884 0.000000 + 3 N -0.432203 0.000000 + 4 H 0.091356 0.000000 + 5 H 0.100224 0.000000 + 6 H 0.110632 0.000000 + 7 H 0.094761 0.000000 + 8 H 0.104663 0.000000 + 9 H 0.178193 0.000000 + 10 H 0.175875 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6529 Y 1.0800 Z 0.1199 + Tot 1.2677 + Quadrupole Moments (Debye-Ang) + XX -18.9193 XY -0.3512 YY -23.1910 + XZ 0.0705 YZ -0.1074 ZZ -19.2709 + Octopole Moments (Debye-Ang^2) + XXX -14.6058 XXY 1.7051 XYY -0.8386 + YYY 9.9135 XXZ 0.5978 XYZ 0.2868 + YYZ 0.0505 XZZ -5.7402 YZZ 1.5485 + ZZZ -0.0440 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.0945 XXXY -0.7775 XXYY -40.6625 + XYYY -9.4307 YYYY -64.6125 XXXZ 10.8977 + XXYZ -1.8596 XYYZ 4.2639 YYYZ -3.7233 + XXZZ -33.8778 XYZZ -1.1495 YYZZ -17.8860 + XZZZ 10.0014 YZZZ -2.1331 ZZZZ -43.3619 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031425 0.0095592 -0.0040429 0.0003992 -0.0004415 0.0006613 + 2 -0.0020805 -0.0024193 0.0043339 -0.0000233 0.0000775 -0.0002637 + 3 0.0022602 -0.0058847 -0.0004065 0.0000776 0.0001755 -0.0002832 + 7 8 9 10 + 1 -0.0059303 -0.0028917 -0.0000713 -0.0003846 + 2 0.0001885 0.0020873 -0.0018141 -0.0000864 + 3 0.0041061 -0.0013473 0.0029960 -0.0016938 + Max gradient component = 9.559E-03 + RMS gradient = 2.996E-03 + Gradient time: CPU 5.96 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3403061755 -0.2011012219 -0.2670459942 + 2 C 0.0214225095 0.3771878931 0.2245164908 + 3 N -1.0891399253 -0.5747636237 0.0837802876 + 4 H 2.1574889690 0.5065634625 -0.1266508551 + 5 H 1.2761039850 -0.4450118867 -1.3273617207 + 6 H 1.5707706210 -1.1187379782 0.2714949509 + 7 H -0.2318992044 1.3283369701 -0.2533076291 + 8 H 0.0992319330 0.6301322580 1.2818764388 + 9 H -1.7185577891 -0.5389017417 0.8740692315 + 10 H -1.6217304211 -0.4153065987 -0.7610134599 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149824669 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 29.852 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966013 0.045000 0.061442 0.073117 0.082102 0.083023 + 0.084072 0.116601 0.144373 0.160000 0.162325 0.226176 + 0.308508 0.343403 0.348034 0.348240 0.348756 0.349722 + 0.359885 0.457699 0.462267 1.039709 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002337 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074795 + Step Taken. Stepsize is 0.075198 + + Maximum Tolerance Cnvgd? + Gradient 0.005076 0.000300 NO + Displacement 0.028747 0.001200 NO + Energy change 0.000493 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.094047 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3292071197 -0.1980394509 -0.2681512735 + 2 C 0.0185613820 0.3810417575 0.2320232894 + 3 N -1.0823818522 -0.5789866512 0.0885626059 + 4 H 2.1483531406 0.5071090758 -0.1288350306 + 5 H 1.2618969970 -0.4397019131 -1.3289567533 + 6 H 1.5561270328 -1.1170687630 0.2690596165 + 7 H -0.2096628744 1.3343497452 -0.2546521623 + 8 H 0.1073880805 0.6305040831 1.2904324154 + 9 H -1.7234199981 -0.5342588484 0.8666504843 + 10 H -1.6020721747 -0.4365515023 -0.7657754512 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8530092994 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517663 + N ( 3) 2.467413 1.467757 + H ( 4) 1.089791 2.163822 3.415335 + H ( 5) 1.090064 2.157814 2.743065 1.767073 + H ( 6) 1.088441 2.147048 2.698859 1.773980 1.760413 + H ( 7) 2.171755 1.094411 2.130796 2.502078 2.543006 3.066226 + H ( 8) 2.146744 1.091032 2.079161 2.488993 3.056048 2.489188 + H ( 9) 3.274042 2.067614 1.009134 4.131110 3.706987 3.384112 + H ( 10) 2.982770 2.071356 1.010079 3.919423 2.918819 3.392375 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727196 + H ( 9) 2.653390 2.210910 + H ( 10) 2.310009 2.879037 1.639843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2576 shell pairs + There are 17694 function pairs ( 22164 Cartesian) + Smallest overlap matrix eigenvalue = 8.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0839743471 3.48E-02 + 2 -134.9339541223 1.34E-02 + 3 -135.0975656995 4.03E-03 + 4 -135.1187736117 2.96E-03 + 5 -135.1500866491 2.73E-04 + 6 -135.1503508870 6.61E-05 + 7 -135.1503688400 1.39E-05 + 8 -135.1503696820 2.05E-06 + 9 -135.1503696996 8.51E-07 + 10 -135.1503697028 2.10E-07 + 11 -135.1503697030 3.24E-08 + 12 -135.1503697028 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.78 s wall 25.28 s + SCF energy in the final basis set = -135.1503697028 + Total energy in the final basis set = -135.1503697028 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.980 -0.823 -0.684 -0.567 -0.528 + -0.480 -0.438 -0.426 -0.393 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.154 0.166 0.177 0.229 + 0.246 0.295 0.310 0.351 0.369 0.372 0.452 0.459 + 0.483 0.500 0.504 0.509 0.528 0.537 0.554 0.572 + 0.590 0.621 0.639 0.658 0.725 0.808 0.843 0.873 + 0.897 0.961 0.988 1.017 1.033 1.049 1.083 1.127 + 1.128 1.148 1.167 1.197 1.207 1.221 1.256 1.272 + 1.309 1.329 1.371 1.398 1.419 1.435 1.460 1.518 + 1.556 1.592 1.595 1.645 1.687 1.725 1.814 1.863 + 2.242 2.292 2.303 2.315 2.438 2.441 2.478 2.535 + 2.573 2.635 2.660 2.775 2.801 2.817 2.832 2.843 + 2.891 2.927 2.953 2.974 3.011 3.024 3.068 3.082 + 3.096 3.121 3.149 3.167 3.218 3.244 3.274 3.291 + 3.305 3.328 3.408 3.420 3.423 3.445 3.482 3.504 + 3.509 3.528 3.565 3.583 3.610 3.672 3.725 3.743 + 3.778 3.781 3.817 3.834 3.846 3.880 3.901 3.962 + 3.974 3.990 4.002 4.034 4.041 4.053 4.076 4.124 + 4.134 4.196 4.222 4.232 4.269 4.289 4.324 4.350 + 4.380 4.434 4.478 4.645 4.692 4.766 4.792 4.808 + 4.829 4.861 4.884 4.970 5.004 5.026 5.098 5.142 + 5.227 5.281 5.292 5.306 5.356 5.366 5.397 5.453 + 5.479 5.530 5.672 5.714 5.802 5.821 5.857 5.900 + 5.960 6.109 6.138 6.724 11.758 12.990 13.415 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.515 -0.980 -0.823 -0.684 -0.567 -0.528 + -0.480 -0.438 -0.426 -0.393 -0.300 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.154 0.166 0.177 0.229 + 0.246 0.295 0.310 0.351 0.369 0.372 0.452 0.459 + 0.483 0.500 0.504 0.509 0.528 0.537 0.554 0.572 + 0.590 0.621 0.639 0.658 0.725 0.808 0.843 0.873 + 0.897 0.961 0.988 1.017 1.033 1.049 1.083 1.127 + 1.128 1.148 1.167 1.197 1.207 1.221 1.256 1.272 + 1.309 1.329 1.371 1.398 1.419 1.435 1.460 1.518 + 1.556 1.592 1.595 1.645 1.687 1.725 1.814 1.863 + 2.242 2.292 2.303 2.315 2.438 2.441 2.478 2.535 + 2.573 2.635 2.660 2.775 2.801 2.817 2.832 2.843 + 2.891 2.927 2.953 2.974 3.011 3.024 3.068 3.082 + 3.096 3.121 3.149 3.167 3.218 3.244 3.274 3.291 + 3.305 3.328 3.408 3.420 3.423 3.445 3.482 3.504 + 3.509 3.528 3.565 3.583 3.610 3.672 3.725 3.743 + 3.778 3.781 3.817 3.834 3.846 3.880 3.901 3.962 + 3.974 3.990 4.002 4.034 4.041 4.053 4.076 4.124 + 4.134 4.196 4.222 4.232 4.269 4.289 4.324 4.350 + 4.380 4.434 4.478 4.645 4.692 4.766 4.792 4.808 + 4.829 4.861 4.884 4.970 5.004 5.026 5.098 5.142 + 5.227 5.281 5.292 5.306 5.356 5.366 5.397 5.453 + 5.479 5.530 5.672 5.714 5.802 5.821 5.857 5.900 + 5.960 6.109 6.138 6.724 11.758 12.990 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.289498 0.000000 + 2 C -0.133763 0.000000 + 3 N -0.430434 0.000000 + 4 H 0.090639 0.000000 + 5 H 0.100093 0.000000 + 6 H 0.110382 0.000000 + 7 H 0.093762 0.000000 + 8 H 0.105036 0.000000 + 9 H 0.177903 0.000000 + 10 H 0.175881 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6710 Y 1.0689 Z 0.0929 + Tot 1.2655 + Quadrupole Moments (Debye-Ang) + XX -18.9669 XY -0.2608 YY -23.1888 + XZ 0.0926 YZ -0.0464 ZZ -19.2544 + Octopole Moments (Debye-Ang^2) + XXX -14.6172 XXY 1.6215 XYY -0.8436 + YYY 9.8697 XXZ 0.5835 XYZ 0.2075 + YYZ -0.0880 XZZ -5.6824 YZZ 1.5447 + ZZZ -0.2151 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.2085 XXXY -0.8943 XXYY -40.3367 + XYYY -9.5306 YYYY -64.9676 XXXZ 10.7659 + XXYZ -1.7522 XYYZ 4.3453 YYYZ -3.7083 + XXZZ -33.5910 XYZZ -1.1976 YYZZ -17.9756 + XZZZ 10.1354 YZZZ -2.1016 ZZZZ -43.5724 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003739 0.0068694 -0.0041814 -0.0000968 -0.0001486 -0.0000096 + 2 -0.0007979 -0.0022144 0.0027271 0.0000077 0.0000122 0.0000141 + 3 0.0015909 -0.0043245 -0.0008087 0.0001447 0.0000749 0.0000013 + 7 8 9 10 + 1 -0.0024976 -0.0016660 0.0012242 0.0001324 + 2 0.0004089 0.0020526 -0.0019566 -0.0002538 + 3 0.0027074 -0.0004740 0.0016276 -0.0005396 + Max gradient component = 6.869E-03 + RMS gradient = 2.074E-03 + Gradient time: CPU 6.05 s wall 6.90 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3292071197 -0.1980394509 -0.2681512735 + 2 C 0.0185613820 0.3810417575 0.2320232894 + 3 N -1.0823818522 -0.5789866512 0.0885626059 + 4 H 2.1483531406 0.5071090758 -0.1288350306 + 5 H 1.2618969970 -0.4397019131 -1.3289567533 + 6 H 1.5561270328 -1.1170687630 0.2690596165 + 7 H -0.2096628744 1.3343497452 -0.2546521623 + 8 H 0.1073880805 0.6305040831 1.2904324154 + 9 H -1.7234199981 -0.5342588484 0.8666504843 + 10 H -1.6020721747 -0.4365515023 -0.7657754512 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150369703 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953598 0.032412 0.045000 0.072878 0.079306 0.083110 + 0.084077 0.106535 0.133054 0.159928 0.160000 0.164006 + 0.230669 0.330037 0.343414 0.348030 0.348235 0.349479 + 0.350753 0.360183 0.457677 0.469670 1.058129 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073500 + Step Taken. Stepsize is 0.144981 + + Maximum Tolerance Cnvgd? + Gradient 0.002355 0.000300 NO + Displacement 0.066543 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142706 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3189268685 -0.1936725742 -0.2692829691 + 2 C 0.0113990326 0.3807837709 0.2479655833 + 3 N -1.0753814798 -0.5869165015 0.1009921655 + 4 H 2.1394626257 0.5114330218 -0.1364928281 + 5 H 1.2422899128 -0.4299677410 -1.3308735500 + 6 H 1.5537882425 -1.1153475718 0.2600326683 + 7 H -0.1872140403 1.3307670791 -0.2599476775 + 8 H 0.1152029625 0.6215690382 1.3073192267 + 9 H -1.7445625957 -0.5060663500 0.8510299216 + 10 H -1.5699146756 -0.4641846386 -0.7703848003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9999221627 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518939 + N ( 3) 2.454477 1.462579 + H ( 4) 1.089994 2.166456 3.405583 + H ( 5) 1.090267 2.159894 2.728823 1.765701 + H ( 6) 1.088494 2.148841 2.686460 1.773883 1.760045 + H ( 7) 2.143003 1.095396 2.143975 2.469812 2.508097 3.047121 + H ( 8) 2.144585 1.091322 2.081623 2.488845 3.055506 2.486607 + H ( 9) 3.276837 2.057569 1.008413 4.134750 3.699700 3.405821 + H ( 10) 2.944433 2.061932 1.009418 3.887561 2.867719 3.353102 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746638 + H ( 9) 2.652086 2.222271 + H ( 10) 2.322554 2.887098 1.631331 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17706 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0914817647 3.49E-02 + 2 -134.9342478159 1.34E-02 + 3 -135.0978276137 4.03E-03 + 4 -135.1192169286 2.96E-03 + 5 -135.1505598927 2.71E-04 + 6 -135.1508201710 6.59E-05 + 7 -135.1508380153 1.39E-05 + 8 -135.1508388592 1.97E-06 + 9 -135.1508388761 8.04E-07 + 10 -135.1508388789 2.16E-07 + 11 -135.1508388792 3.30E-08 + 12 -135.1508388790 4.86E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 25.58 s + SCF energy in the final basis set = -135.1508388790 + Total energy in the final basis set = -135.1508388790 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.515 -0.982 -0.823 -0.683 -0.567 -0.530 + -0.481 -0.435 -0.426 -0.395 -0.302 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.228 + 0.246 0.295 0.311 0.351 0.370 0.372 0.450 0.459 + 0.482 0.499 0.505 0.509 0.528 0.537 0.555 0.571 + 0.590 0.620 0.641 0.663 0.728 0.809 0.846 0.871 + 0.897 0.961 0.982 1.014 1.029 1.048 1.085 1.128 + 1.131 1.149 1.171 1.197 1.207 1.225 1.253 1.272 + 1.310 1.327 1.371 1.400 1.420 1.432 1.465 1.520 + 1.558 1.588 1.597 1.648 1.681 1.726 1.815 1.869 + 2.241 2.296 2.303 2.315 2.443 2.447 2.472 2.540 + 2.578 2.632 2.661 2.778 2.801 2.821 2.835 2.848 + 2.893 2.924 2.955 2.978 3.017 3.021 3.060 3.083 + 3.099 3.120 3.153 3.161 3.211 3.245 3.282 3.291 + 3.310 3.329 3.414 3.417 3.425 3.439 3.479 3.498 + 3.508 3.528 3.563 3.591 3.619 3.673 3.722 3.751 + 3.774 3.791 3.813 3.835 3.851 3.878 3.900 3.963 + 3.967 3.987 3.993 4.032 4.043 4.054 4.078 4.123 + 4.140 4.194 4.226 4.236 4.268 4.294 4.325 4.359 + 4.387 4.428 4.485 4.640 4.693 4.774 4.789 4.812 + 4.828 4.859 4.891 4.963 5.004 5.028 5.092 5.140 + 5.229 5.284 5.294 5.305 5.357 5.371 5.394 5.458 + 5.481 5.541 5.670 5.715 5.802 5.826 5.863 5.905 + 5.957 6.109 6.143 6.735 11.804 13.030 13.416 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.515 -0.982 -0.823 -0.683 -0.567 -0.530 + -0.481 -0.435 -0.426 -0.395 -0.302 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.154 0.167 0.176 0.228 + 0.246 0.295 0.311 0.351 0.370 0.372 0.450 0.459 + 0.482 0.499 0.505 0.509 0.528 0.537 0.555 0.571 + 0.590 0.620 0.641 0.663 0.728 0.809 0.846 0.871 + 0.897 0.961 0.982 1.014 1.029 1.048 1.085 1.128 + 1.131 1.149 1.171 1.197 1.207 1.225 1.253 1.272 + 1.310 1.327 1.371 1.400 1.420 1.432 1.465 1.520 + 1.558 1.588 1.597 1.648 1.681 1.726 1.815 1.869 + 2.241 2.296 2.303 2.315 2.443 2.447 2.472 2.540 + 2.578 2.632 2.661 2.778 2.801 2.821 2.835 2.848 + 2.893 2.924 2.955 2.978 3.017 3.021 3.060 3.083 + 3.099 3.120 3.153 3.161 3.211 3.245 3.282 3.291 + 3.310 3.329 3.414 3.417 3.425 3.439 3.479 3.498 + 3.508 3.528 3.563 3.591 3.619 3.673 3.722 3.751 + 3.774 3.791 3.813 3.835 3.851 3.878 3.900 3.963 + 3.967 3.987 3.993 4.032 4.043 4.054 4.078 4.123 + 4.140 4.194 4.226 4.236 4.268 4.294 4.325 4.359 + 4.387 4.428 4.485 4.640 4.693 4.774 4.789 4.812 + 4.828 4.859 4.891 4.963 5.004 5.028 5.092 5.140 + 5.229 5.284 5.294 5.305 5.357 5.371 5.394 5.458 + 5.481 5.541 5.670 5.715 5.802 5.826 5.863 5.905 + 5.957 6.109 6.143 6.735 11.804 13.030 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.293638 0.000000 + 2 C -0.131976 0.000000 + 3 N -0.424127 0.000000 + 4 H 0.090727 0.000000 + 5 H 0.100150 0.000000 + 6 H 0.110510 0.000000 + 7 H 0.091578 0.000000 + 8 H 0.106047 0.000000 + 9 H 0.176272 0.000000 + 10 H 0.174457 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6923 Y 1.0812 Z 0.0335 + Tot 1.2843 + Quadrupole Moments (Debye-Ang) + XX -18.9770 XY -0.2327 YY -23.2614 + XZ 0.1284 YZ 0.0830 ZZ -19.2608 + Octopole Moments (Debye-Ang^2) + XXX -14.6380 XXY 1.6767 XYY -0.7417 + YYY 9.9164 XXZ 0.5516 XYZ 0.0265 + YYZ -0.4172 XZZ -5.5730 YZZ 1.6348 + ZZZ -0.5995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.2084 XXXY -1.2516 XXYY -40.1313 + XYYY -9.7167 YYYY -65.3252 XXXZ 10.6321 + XXYZ -1.5333 XYYZ 4.6134 YYYZ -3.5749 + XXZZ -33.4811 XYZZ -1.3167 YYZZ -18.1392 + XZZZ 10.5443 YZZZ -1.9672 ZZZZ -44.0311 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010748 -0.0006943 -0.0014142 0.0000434 0.0002054 -0.0002697 + 2 0.0006731 -0.0019763 0.0020722 -0.0000383 -0.0000710 0.0000985 + 3 0.0002026 -0.0001541 -0.0017574 0.0000362 0.0000338 0.0001304 + 7 8 9 10 + 1 0.0013569 -0.0002751 0.0019239 0.0001985 + 2 -0.0000339 0.0010048 -0.0017990 0.0000699 + 3 -0.0004259 0.0004139 0.0005993 0.0009212 + Max gradient component = 2.072E-03 + RMS gradient = 9.498E-04 + Gradient time: CPU 5.98 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3189268685 -0.1936725742 -0.2692829691 + 2 C 0.0113990326 0.3807837709 0.2479655833 + 3 N -1.0753814798 -0.5869165015 0.1009921655 + 4 H 2.1394626257 0.5114330218 -0.1364928281 + 5 H 1.2422899128 -0.4299677410 -1.3308735500 + 6 H 1.5537882425 -1.1153475718 0.2600326683 + 7 H -0.1872140403 1.3307670791 -0.2599476775 + 8 H 0.1152029625 0.6215690382 1.3073192267 + 9 H -1.7445625957 -0.5060663500 0.8510299216 + 10 H -1.5699146756 -0.4641846386 -0.7703848003 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150838879 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938690 0.018592 0.045000 0.073434 0.080849 0.083156 + 0.084092 0.115543 0.139760 0.159977 0.160000 0.160597 + 0.166601 0.233063 0.333649 0.343381 0.348109 0.348226 + 0.349608 0.356431 0.363004 0.457842 0.477817 1.086003 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000058 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00023483 + Step Taken. Stepsize is 0.103831 + + Maximum Tolerance Cnvgd? + Gradient 0.001437 0.000300 NO + Displacement 0.053950 0.001200 NO + Energy change -0.000469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095540 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3166454663 -0.1925367139 -0.2694192494 + 2 C 0.0091401756 0.3782382812 0.2583585752 + 3 N -1.0719766445 -0.5951318309 0.1097495700 + 4 H 2.1350104216 0.5160386654 -0.1423214122 + 5 H 1.2309229727 -0.4249625046 -1.3313795991 + 6 H 1.5614063414 -1.1152304722 0.2537045111 + 7 H -0.1839385450 1.3236169606 -0.2611120138 + 8 H 0.1204173135 0.6141339600 1.3172176979 + 9 H -1.7620316810 -0.4793350472 0.8370112522 + 10 H -1.5515989674 -0.4764337655 -0.7714515915 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0099317502 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521152 + N ( 3) 2.451809 1.462309 + H ( 4) 1.089933 2.167685 3.403382 + H ( 5) 1.090472 2.159896 2.721977 1.765423 + H ( 6) 1.088545 2.154066 2.688109 1.773950 1.760165 + H ( 7) 2.133200 1.095842 2.146566 2.458418 2.490951 3.042900 + H ( 8) 2.144550 1.090510 2.083772 2.489671 3.054179 2.489621 + H ( 9) 3.284006 2.051175 1.009205 4.139662 3.696303 3.433635 + H ( 10) 2.925656 2.055938 1.010268 3.869353 2.838767 3.339133 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757021 + H ( 9) 2.635695 2.229324 + H ( 10) 2.317569 2.889207 1.622172 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17706 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0904340158 3.49E-02 + 2 -134.9339094511 1.34E-02 + 3 -135.0978794335 4.04E-03 + 4 -135.1193406807 2.96E-03 + 5 -135.1507235805 2.74E-04 + 6 -135.1509886041 6.62E-05 + 7 -135.1510065638 1.40E-05 + 8 -135.1510074136 1.97E-06 + 9 -135.1510074304 7.95E-07 + 10 -135.1510074331 2.17E-07 + 11 -135.1510074334 3.31E-08 + 12 -135.1510074332 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 25.78 s + SCF energy in the final basis set = -135.1510074332 + Total energy in the final basis set = -135.1510074332 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.515 -0.983 -0.823 -0.683 -0.567 -0.531 + -0.481 -0.433 -0.426 -0.396 -0.303 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.167 0.176 0.227 + 0.245 0.295 0.311 0.352 0.369 0.373 0.447 0.459 + 0.483 0.499 0.505 0.508 0.527 0.537 0.553 0.572 + 0.590 0.619 0.641 0.666 0.729 0.807 0.848 0.870 + 0.895 0.959 0.978 1.012 1.026 1.046 1.088 1.128 + 1.131 1.149 1.173 1.196 1.206 1.226 1.252 1.273 + 1.312 1.326 1.371 1.400 1.419 1.430 1.467 1.521 + 1.558 1.586 1.599 1.648 1.679 1.725 1.814 1.869 + 2.239 2.298 2.304 2.314 2.444 2.448 2.468 2.540 + 2.581 2.630 2.661 2.780 2.801 2.823 2.836 2.850 + 2.894 2.921 2.955 2.980 3.017 3.021 3.051 3.084 + 3.102 3.119 3.154 3.159 3.207 3.244 3.288 3.293 + 3.312 3.328 3.409 3.415 3.427 3.435 3.476 3.495 + 3.504 3.527 3.558 3.593 3.622 3.674 3.719 3.753 + 3.771 3.797 3.809 3.835 3.853 3.877 3.898 3.960 + 3.966 3.984 3.990 4.026 4.045 4.053 4.077 4.120 + 4.143 4.188 4.222 4.243 4.265 4.297 4.323 4.365 + 4.395 4.422 4.491 4.638 4.694 4.779 4.785 4.812 + 4.827 4.855 4.906 4.956 5.001 5.026 5.088 5.140 + 5.229 5.283 5.295 5.305 5.352 5.378 5.390 5.457 + 5.484 5.548 5.662 5.713 5.802 5.825 5.863 5.902 + 5.946 6.104 6.141 6.743 11.818 13.018 13.407 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.515 -0.983 -0.823 -0.683 -0.567 -0.531 + -0.481 -0.433 -0.426 -0.396 -0.303 + -- Virtual -- + 0.067 0.104 0.108 0.128 0.153 0.167 0.176 0.227 + 0.245 0.295 0.311 0.352 0.369 0.373 0.447 0.459 + 0.483 0.499 0.505 0.508 0.527 0.537 0.553 0.572 + 0.590 0.619 0.641 0.666 0.729 0.807 0.848 0.870 + 0.895 0.959 0.978 1.012 1.026 1.046 1.088 1.128 + 1.131 1.149 1.173 1.196 1.206 1.226 1.252 1.273 + 1.312 1.326 1.371 1.400 1.419 1.430 1.467 1.521 + 1.558 1.586 1.599 1.648 1.679 1.725 1.814 1.869 + 2.239 2.298 2.304 2.314 2.444 2.448 2.468 2.540 + 2.581 2.630 2.661 2.780 2.801 2.823 2.836 2.850 + 2.894 2.921 2.955 2.980 3.017 3.021 3.051 3.084 + 3.102 3.119 3.154 3.159 3.207 3.244 3.288 3.293 + 3.312 3.328 3.409 3.415 3.427 3.435 3.476 3.495 + 3.504 3.527 3.558 3.593 3.622 3.674 3.719 3.753 + 3.771 3.797 3.809 3.835 3.853 3.877 3.898 3.960 + 3.966 3.984 3.990 4.026 4.045 4.053 4.077 4.120 + 4.143 4.188 4.222 4.243 4.265 4.297 4.323 4.365 + 4.395 4.422 4.491 4.638 4.694 4.779 4.785 4.812 + 4.827 4.855 4.906 4.956 5.001 5.026 5.088 5.140 + 5.229 5.283 5.295 5.305 5.352 5.378 5.390 5.457 + 5.484 5.548 5.662 5.713 5.802 5.825 5.863 5.902 + 5.946 6.104 6.141 6.743 11.818 13.018 13.407 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.296639 0.000000 + 2 C -0.131873 0.000000 + 3 N -0.419411 0.000000 + 4 H 0.091337 0.000000 + 5 H 0.100288 0.000000 + 6 H 0.111235 0.000000 + 7 H 0.090881 0.000000 + 8 H 0.107123 0.000000 + 9 H 0.174330 0.000000 + 10 H 0.172729 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6907 Y 1.1189 Z -0.0096 + Tot 1.3149 + Quadrupole Moments (Debye-Ang) + XX -18.9570 XY -0.2976 YY -23.3334 + XZ 0.1652 YZ 0.1769 ZZ -19.2978 + Octopole Moments (Debye-Ang^2) + XXX -14.6925 XXY 1.8453 XYY -0.6230 + YYY 10.1002 XXZ 0.5165 XYZ -0.1081 + YYZ -0.6406 XZZ -5.4814 YZZ 1.7592 + ZZZ -0.8809 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.4539 XXXY -1.6405 XXYY -40.1641 + XYYY -9.9245 YYYY -65.5854 XXXZ 10.6016 + XXYZ -1.3772 XYYZ 4.8136 YYYZ -3.4580 + XXZZ -33.5963 XYZZ -1.4372 YYZZ -18.2647 + XZZZ 10.8366 YZZZ -1.8639 ZZZZ -44.3359 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006398 -0.0038641 0.0008804 0.0000005 0.0001110 -0.0000888 + 2 0.0007403 -0.0006977 0.0009043 -0.0000121 -0.0000453 -0.0000074 + 3 -0.0001607 0.0026446 -0.0025057 -0.0000077 -0.0000336 0.0000356 + 7 8 9 10 + 1 0.0023188 0.0003589 0.0014223 -0.0004991 + 2 -0.0005164 0.0002813 -0.0012286 0.0005816 + 3 -0.0020442 0.0003083 0.0003649 0.0013984 + Max gradient component = 3.864E-03 + RMS gradient = 1.260E-03 + Gradient time: CPU 6.03 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3166454663 -0.1925367139 -0.2694192494 + 2 C 0.0091401756 0.3782382812 0.2583585752 + 3 N -1.0719766445 -0.5951318309 0.1097495700 + 4 H 2.1350104216 0.5160386654 -0.1423214122 + 5 H 1.2309229727 -0.4249625046 -1.3313795991 + 6 H 1.5614063414 -1.1152304722 0.2537045111 + 7 H -0.1839385450 1.3236169606 -0.2611120138 + 8 H 0.1204173135 0.6141339600 1.3172176979 + 9 H -1.7620316810 -0.4793350472 0.8370112522 + 10 H -1.5515989674 -0.4764337655 -0.7714515915 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151007433 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011566 0.045000 0.073637 0.081553 0.083110 0.084080 + 0.116362 0.139195 0.159931 0.160000 0.160063 0.160864 + 0.164196 0.232168 0.329718 0.343537 0.348070 0.348231 + 0.349511 0.351907 0.366868 0.457668 0.468768 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00016326 + Step Taken. Stepsize is 0.098546 + + Maximum Tolerance Cnvgd? + Gradient 0.001705 0.000300 NO + Displacement 0.049627 0.001200 NO + Energy change -0.000169 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.085248 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3170868013 -0.1923892968 -0.2698726740 + 2 C 0.0095922600 0.3748681039 0.2661627696 + 3 N -1.0688334831 -0.6055284025 0.1177880074 + 4 H 2.1327808814 0.5201034371 -0.1483334481 + 5 H 1.2234319083 -0.4226043628 -1.3317689600 + 6 H 1.5702912217 -1.1148167802 0.2493665717 + 7 H -0.1897544229 1.3154480624 -0.2595171420 + 8 H 0.1238070889 0.6074525116 1.3245284037 + 9 H -1.7769367536 -0.4530675351 0.8223499900 + 10 H -1.5374686489 -0.4810682049 -0.7703457778 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9733884000 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522714 + N ( 3) 2.452260 1.464990 + H ( 4) 1.089851 2.168140 3.404145 + H ( 5) 1.090593 2.159341 2.718300 1.765257 + H ( 6) 1.088391 2.157597 2.691035 1.774126 1.760528 + H ( 7) 2.131725 1.095796 2.145994 2.457459 2.483475 3.043503 + H ( 8) 2.146108 1.089623 2.085650 2.492574 3.053868 2.492890 + H ( 9) 3.291487 2.046096 1.010476 4.144295 3.693693 3.459791 + H ( 10) 2.912438 2.049481 1.011875 3.854864 2.818011 3.331610 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.763173 + H ( 9) 2.610983 2.233767 + H ( 10) 2.303204 2.886730 1.610841 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.18E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862671572 3.49E-02 + 2 -134.9333525355 1.34E-02 + 3 -135.0978967847 4.04E-03 + 4 -135.1193716244 2.96E-03 + 5 -135.1508070343 2.78E-04 + 6 -135.1510815951 6.68E-05 + 7 -135.1510998395 1.40E-05 + 8 -135.1511006978 1.98E-06 + 9 -135.1511007147 8.04E-07 + 10 -135.1511007175 2.17E-07 + 11 -135.1511007177 3.30E-08 + 12 -135.1511007176 5.01E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.33 s + SCF energy in the final basis set = -135.1511007176 + Total energy in the final basis set = -135.1511007176 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.515 -0.984 -0.823 -0.683 -0.565 -0.531 + -0.481 -0.432 -0.426 -0.397 -0.305 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.168 0.175 0.226 + 0.245 0.296 0.311 0.352 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.640 0.666 0.731 0.804 0.849 0.870 + 0.894 0.957 0.975 1.010 1.023 1.045 1.090 1.127 + 1.130 1.150 1.175 1.195 1.204 1.225 1.252 1.275 + 1.315 1.325 1.372 1.398 1.418 1.428 1.467 1.523 + 1.557 1.584 1.601 1.647 1.679 1.724 1.813 1.867 + 2.237 2.299 2.306 2.314 2.444 2.448 2.464 2.540 + 2.582 2.628 2.661 2.780 2.801 2.822 2.837 2.849 + 2.894 2.917 2.956 2.982 3.011 3.022 3.043 3.085 + 3.104 3.119 3.151 3.161 3.205 3.242 3.291 3.297 + 3.312 3.328 3.402 3.415 3.426 3.433 3.474 3.494 + 3.500 3.526 3.553 3.592 3.622 3.675 3.716 3.753 + 3.767 3.800 3.807 3.837 3.852 3.876 3.897 3.957 + 3.965 3.982 3.990 4.020 4.044 4.052 4.074 4.116 + 4.141 4.183 4.221 4.245 4.264 4.298 4.321 4.369 + 4.402 4.422 4.495 4.636 4.695 4.778 4.785 4.812 + 4.825 4.857 4.918 4.949 4.997 5.023 5.087 5.143 + 5.226 5.281 5.295 5.304 5.347 5.382 5.388 5.453 + 5.487 5.555 5.650 5.710 5.801 5.823 5.860 5.897 + 5.929 6.097 6.135 6.751 11.816 12.978 13.401 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.515 -0.984 -0.823 -0.683 -0.565 -0.531 + -0.481 -0.432 -0.426 -0.397 -0.305 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.168 0.175 0.226 + 0.245 0.296 0.311 0.352 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.640 0.666 0.731 0.804 0.849 0.870 + 0.894 0.957 0.975 1.010 1.023 1.045 1.090 1.127 + 1.130 1.150 1.175 1.195 1.204 1.225 1.252 1.275 + 1.315 1.325 1.372 1.398 1.418 1.428 1.467 1.523 + 1.557 1.584 1.601 1.647 1.679 1.724 1.813 1.867 + 2.237 2.299 2.306 2.314 2.444 2.448 2.464 2.540 + 2.582 2.628 2.661 2.780 2.801 2.822 2.837 2.849 + 2.894 2.917 2.956 2.982 3.011 3.022 3.043 3.085 + 3.104 3.119 3.151 3.161 3.205 3.242 3.291 3.297 + 3.312 3.328 3.402 3.415 3.426 3.433 3.474 3.494 + 3.500 3.526 3.553 3.592 3.622 3.675 3.716 3.753 + 3.767 3.800 3.807 3.837 3.852 3.876 3.897 3.957 + 3.965 3.982 3.990 4.020 4.044 4.052 4.074 4.116 + 4.141 4.183 4.221 4.245 4.264 4.298 4.321 4.369 + 4.402 4.422 4.495 4.636 4.695 4.778 4.785 4.812 + 4.825 4.857 4.918 4.949 4.997 5.023 5.087 5.143 + 5.226 5.281 5.295 5.304 5.347 5.382 5.388 5.453 + 5.487 5.555 5.650 5.710 5.801 5.823 5.860 5.897 + 5.929 6.097 6.135 6.751 11.816 12.978 13.401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298995 0.000000 + 2 C -0.132704 0.000000 + 3 N -0.414778 0.000000 + 4 H 0.092123 0.000000 + 5 H 0.100541 0.000000 + 6 H 0.112264 0.000000 + 7 H 0.090964 0.000000 + 8 H 0.108065 0.000000 + 9 H 0.172060 0.000000 + 10 H 0.170461 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6773 Y 1.1745 Z -0.0483 + Tot 1.3567 + Quadrupole Moments (Debye-Ang) + XX -18.9298 XY -0.4116 YY -23.4100 + XZ 0.2002 YZ 0.2542 ZZ -19.3529 + Octopole Moments (Debye-Ang^2) + XXX -14.7499 XXY 2.0900 XYY -0.4986 + YYY 10.3887 XXZ 0.4658 XYZ -0.2220 + YYZ -0.8174 XZZ -5.3833 YZZ 1.9079 + ZZZ -1.1256 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.0481 XXXY -2.1045 XXYY -40.2944 + XYYY -10.1847 YYYY -65.8882 XXXZ 10.6297 + XXYZ -1.2437 XYYZ 4.9862 YYYZ -3.3380 + XXZZ -33.7926 XYZZ -1.5865 YYZZ -18.3904 + XZZZ 11.0979 YZZZ -1.7648 ZZZZ -44.5965 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001380 -0.0045288 0.0026670 -0.0000715 -0.0000296 0.0000574 + 2 0.0002077 0.0010827 -0.0014562 0.0000600 0.0000317 -0.0000286 + 3 -0.0002398 0.0042741 -0.0022710 -0.0000612 -0.0000831 -0.0000929 + 7 8 9 10 + 1 0.0021332 0.0004405 0.0006777 -0.0014839 + 2 -0.0009496 -0.0002443 -0.0002420 0.0015386 + 3 -0.0028960 0.0000306 -0.0002104 0.0015497 + Max gradient component = 4.529E-03 + RMS gradient = 1.593E-03 + Gradient time: CPU 6.03 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3170868013 -0.1923892968 -0.2698726740 + 2 C 0.0095922600 0.3748681039 0.2661627696 + 3 N -1.0688334831 -0.6055284025 0.1177880074 + 4 H 2.1327808814 0.5201034371 -0.1483334481 + 5 H 1.2234319083 -0.4226043628 -1.3317689600 + 6 H 1.5702912217 -1.1148167802 0.2493665717 + 7 H -0.1897544229 1.3154480624 -0.2595171420 + 8 H 0.1238070889 0.6074525116 1.3245284037 + 9 H -1.7769367536 -0.4530675351 0.8223499900 + 10 H -1.5374686489 -0.4810682049 -0.7703457778 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151100718 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013854 0.044999 0.071260 0.079376 0.083269 0.084099 + 0.101738 0.133117 0.159747 0.159999 0.160190 0.160985 + 0.163610 0.231679 0.326633 0.343587 0.346534 0.348182 + 0.348303 0.349756 0.364437 0.456624 0.461865 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003129 + Step Taken. Stepsize is 0.017982 + + Maximum Tolerance Cnvgd? + Gradient 0.001136 0.000300 NO + Displacement 0.010381 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016482 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3186084238 -0.1926302586 -0.2701268435 + 2 C 0.0114483002 0.3747853280 0.2651572089 + 3 N -1.0683427549 -0.6075244905 0.1173926916 + 4 H 2.1346487804 0.5195184494 -0.1489951450 + 5 H 1.2250635715 -0.4239755453 -1.3317208908 + 6 H 1.5709274679 -1.1144546693 0.2504966655 + 7 H -0.1954851853 1.3149372843 -0.2575999988 + 8 H 0.1236049794 0.6077040683 1.3236288807 + 9 H -1.7773562102 -0.4523618944 0.8216908385 + 10 H -1.5391205197 -0.4776007390 -0.7695656666 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9395925265 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522221 + N ( 3) 2.453537 1.467214 + H ( 4) 1.089840 2.168052 3.405928 + H ( 5) 1.090529 2.158912 2.719068 1.765323 + H ( 6) 1.088335 2.156392 2.690807 1.774047 1.760624 + H ( 7) 2.136679 1.095437 2.144378 2.464551 2.489079 3.046362 + H ( 8) 2.146771 1.089584 2.086271 2.494132 3.054252 2.492426 + H ( 9) 3.293102 2.047858 1.011341 4.146151 3.694931 3.460583 + H ( 10) 2.915006 2.049750 1.012525 3.856933 2.821278 3.334443 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761330 + H ( 9) 2.605865 2.233682 + H ( 10) 2.297968 2.885135 1.609189 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0835027423 3.49E-02 + 2 -134.9331529691 1.34E-02 + 3 -135.0978742469 4.04E-03 + 4 -135.1193420975 2.96E-03 + 5 -135.1508230818 2.80E-04 + 6 -135.1511018228 6.71E-05 + 7 -135.1511202261 1.40E-05 + 8 -135.1511210876 2.00E-06 + 9 -135.1511211047 8.14E-07 + 10 -135.1511211075 2.16E-07 + 11 -135.1511211078 3.30E-08 + 12 -135.1511211077 5.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.02 s + SCF energy in the final basis set = -135.1511211077 + Total energy in the final basis set = -135.1511211077 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.565 -0.530 + -0.480 -0.432 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.296 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.666 0.730 0.803 0.849 0.870 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.204 1.224 1.253 1.275 + 1.316 1.325 1.371 1.398 1.418 1.429 1.466 1.523 + 1.556 1.584 1.602 1.646 1.679 1.723 1.812 1.865 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.539 + 2.581 2.627 2.661 2.780 2.800 2.820 2.836 2.848 + 2.894 2.916 2.956 2.982 3.009 3.022 3.043 3.086 + 3.103 3.119 3.151 3.161 3.205 3.242 3.291 3.298 + 3.311 3.328 3.401 3.415 3.425 3.433 3.474 3.494 + 3.500 3.526 3.552 3.591 3.621 3.675 3.715 3.751 + 3.768 3.799 3.807 3.836 3.850 3.877 3.897 3.958 + 3.964 3.982 3.992 4.019 4.043 4.051 4.073 4.115 + 4.139 4.183 4.222 4.243 4.264 4.297 4.320 4.369 + 4.401 4.423 4.495 4.636 4.695 4.777 4.785 4.813 + 4.825 4.858 4.917 4.948 4.996 5.023 5.088 5.144 + 5.224 5.280 5.295 5.303 5.347 5.381 5.387 5.451 + 5.488 5.555 5.646 5.708 5.800 5.823 5.858 5.893 + 5.925 6.094 6.131 6.751 11.804 12.955 13.403 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.565 -0.530 + -0.480 -0.432 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.296 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.666 0.730 0.803 0.849 0.870 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.204 1.224 1.253 1.275 + 1.316 1.325 1.371 1.398 1.418 1.429 1.466 1.523 + 1.556 1.584 1.602 1.646 1.679 1.723 1.812 1.865 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.539 + 2.581 2.627 2.661 2.780 2.800 2.820 2.836 2.848 + 2.894 2.916 2.956 2.982 3.009 3.022 3.043 3.086 + 3.103 3.119 3.151 3.161 3.205 3.242 3.291 3.298 + 3.311 3.328 3.401 3.415 3.425 3.433 3.474 3.494 + 3.500 3.526 3.552 3.591 3.621 3.675 3.715 3.751 + 3.768 3.799 3.807 3.836 3.850 3.877 3.897 3.958 + 3.964 3.982 3.992 4.019 4.043 4.051 4.073 4.115 + 4.139 4.183 4.222 4.243 4.264 4.297 4.320 4.369 + 4.401 4.423 4.495 4.636 4.695 4.777 4.785 4.813 + 4.825 4.858 4.917 4.948 4.996 5.023 5.088 5.144 + 5.224 5.280 5.295 5.303 5.347 5.381 5.387 5.451 + 5.488 5.555 5.646 5.708 5.800 5.823 5.858 5.893 + 5.925 6.094 6.131 6.751 11.804 12.955 13.403 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298733 0.000000 + 2 C -0.133141 0.000000 + 3 N -0.414798 0.000000 + 4 H 0.092262 0.000000 + 5 H 0.100617 0.000000 + 6 H 0.112509 0.000000 + 7 H 0.091421 0.000000 + 8 H 0.108056 0.000000 + 9 H 0.171751 0.000000 + 10 H 0.170055 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6713 Y 1.1879 Z -0.0470 + Tot 1.3653 + Quadrupole Moments (Debye-Ang) + XX -18.9176 XY -0.4418 YY -23.4199 + XZ 0.1989 YZ 0.2503 ZZ -19.3641 + Octopole Moments (Debye-Ang^2) + XXX -14.7698 XXY 2.1329 XYY -0.4942 + YYY 10.4612 XXZ 0.4644 XYZ -0.2156 + YYZ -0.8008 XZZ -5.3804 YZZ 1.9260 + ZZZ -1.1127 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.1719 XXXY -2.1613 XXYY -40.3559 + XYYY -10.2461 YYYY -65.9573 XXXZ 10.6339 + XXYZ -1.2545 XYYZ 4.9806 YYYZ -3.3373 + XXZZ -33.8356 XYZZ -1.6121 YYZZ -18.3999 + XZZZ 11.0878 YZZZ -1.7658 ZZZZ -44.5841 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002583 -0.0029151 0.0028418 -0.0000547 -0.0000576 0.0000534 + 2 -0.0000672 0.0015947 -0.0021943 0.0000494 0.0000559 -0.0000119 + 3 -0.0000825 0.0037077 -0.0022012 -0.0000669 -0.0000617 -0.0000837 + 7 8 9 10 + 1 0.0014425 0.0002134 0.0000359 -0.0018179 + 2 -0.0009664 -0.0001416 -0.0000906 0.0017720 + 3 -0.0025046 -0.0000347 -0.0000090 0.0013366 + Max gradient component = 3.708E-03 + RMS gradient = 1.417E-03 + Gradient time: CPU 6.01 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3186084238 -0.1926302586 -0.2701268435 + 2 C 0.0114483002 0.3747853280 0.2651572089 + 3 N -1.0683427549 -0.6075244905 0.1173926916 + 4 H 2.1346487804 0.5195184494 -0.1489951450 + 5 H 1.2250635715 -0.4239755453 -1.3317208908 + 6 H 1.5709274679 -1.1144546693 0.2504966655 + 7 H -0.1954851853 1.3149372843 -0.2575999988 + 8 H 0.1236049794 0.6077040683 1.3236288807 + 9 H -1.7773562102 -0.4523618944 0.8216908385 + 10 H -1.5391205197 -0.4776007390 -0.7695656666 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151121108 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014148 0.044954 0.055488 0.077141 0.083052 0.084094 + 0.092260 0.132795 0.159678 0.160049 0.160331 0.162665 + 0.164061 0.231963 0.330950 0.339290 0.345404 0.348118 + 0.348276 0.349608 0.355730 0.456849 0.467273 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000585 + Step Taken. Stepsize is 0.010296 + + Maximum Tolerance Cnvgd? + Gradient 0.000445 0.000300 NO + Displacement 0.004982 0.001200 NO + Energy change -0.000020 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010681 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9352382842 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.453639 1.468126 + H ( 4) 1.089858 2.167935 3.406536 + H ( 5) 1.090474 2.158669 2.719508 1.765406 + H ( 6) 1.088318 2.154844 2.689297 1.773905 1.760540 + H ( 7) 2.139074 1.095175 2.143714 2.468472 2.492684 3.047281 + H ( 8) 2.147084 1.089697 2.086110 2.495095 3.054690 2.491621 + H ( 9) 3.292145 2.047888 1.011469 4.145545 3.695061 3.457509 + H ( 10) 2.916681 2.050068 1.012675 3.858784 2.824208 3.335345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759755 + H ( 9) 2.603689 2.231386 + H ( 10) 2.296246 2.883960 1.609142 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17705 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0831673307 3.48E-02 + 2 -134.9331537541 1.34E-02 + 3 -135.0978814827 4.04E-03 + 4 -135.1193365531 2.96E-03 + 5 -135.1508249915 2.81E-04 + 6 -135.1511047839 6.72E-05 + 7 -135.1511232469 1.41E-05 + 8 -135.1511241098 2.01E-06 + 9 -135.1511241269 8.17E-07 + 10 -135.1511241298 2.16E-07 + 11 -135.1511241300 3.29E-08 + 12 -135.1511241299 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.92 s wall 25.92 s + SCF energy in the final basis set = -135.1511241299 + Total energy in the final basis set = -135.1511241299 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298440 0.000000 + 2 C -0.133323 0.000000 + 3 N -0.414957 0.000000 + 4 H 0.092263 0.000000 + 5 H 0.100658 0.000000 + 6 H 0.112551 0.000000 + 7 H 0.091651 0.000000 + 8 H 0.107893 0.000000 + 9 H 0.171702 0.000000 + 10 H 0.170002 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6691 Y 1.1922 Z -0.0437 + Tot 1.3678 + Quadrupole Moments (Debye-Ang) + XX -18.9164 XY -0.4523 YY -23.4218 + XZ 0.1949 YZ 0.2450 ZZ -19.3649 + Octopole Moments (Debye-Ang^2) + XXX -14.7643 XXY 2.1468 XYY -0.4998 + YYY 10.4862 XXZ 0.4660 XYZ -0.2068 + YYZ -0.7795 XZZ -5.3861 YZZ 1.9261 + ZZZ -1.0839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.2100 XXXY -2.1774 XXYY -40.3733 + XYYY -10.2670 YYYY -65.9831 XXXZ 10.6388 + XXYZ -1.2618 XYYZ 4.9669 YYYZ -3.3427 + XXZZ -33.8310 XYZZ -1.6201 YYZZ -18.3977 + XZZZ 11.0599 YZZZ -1.7721 ZZZZ -44.5561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000640 -0.0020067 0.0026774 -0.0000221 -0.0000389 0.0000113 + 2 -0.0000907 0.0016710 -0.0024635 0.0000317 0.0000444 0.0000128 + 3 -0.0000249 0.0032169 -0.0021735 -0.0000547 -0.0000379 -0.0000565 + 7 8 9 10 + 1 0.0011414 0.0000253 -0.0000028 -0.0018489 + 2 -0.0009791 -0.0000413 -0.0000171 0.0018317 + 3 -0.0021955 -0.0000057 0.0000671 0.0012648 + Max gradient component = 3.217E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 5.93 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151124130 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 30.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014146 0.044662 0.053918 0.077266 0.082800 0.084045 + 0.095502 0.133355 0.159161 0.160010 0.160074 0.162553 + 0.164043 0.231943 0.329602 0.333482 0.344995 0.348099 + 0.348283 0.349497 0.353104 0.457009 0.467855 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.000820 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.000338 0.001200 YES + Energy change -0.000003 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.453639 1.468126 + H ( 4) 1.089858 2.167935 3.406536 + H ( 5) 1.090474 2.158669 2.719508 1.765406 + H ( 6) 1.088318 2.154844 2.689297 1.773905 1.760540 + H ( 7) 2.139074 1.095175 2.143714 2.468472 2.492684 3.047281 + H ( 8) 2.147084 1.089697 2.086110 2.495095 3.054690 2.491621 + H ( 9) 3.292145 2.047888 1.011469 4.145545 3.695061 3.457509 + H ( 10) 2.916681 2.050068 1.012675 3.858784 2.824208 3.335345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759755 + H ( 9) 2.603689 2.231386 + H ( 10) 2.296246 2.883960 1.609142 + + Final energy is -135.151124129918 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.089697 +H 1 1.095175 2 107.302719 +N 1 1.468126 2 108.382285 3 121.962615 0 +H 4 1.011469 1 109.991961 2 -32.989660 0 +H 4 1.012675 1 110.100318 2 -148.600031 0 +C 1 1.521493 2 109.512929 3 -117.662902 0 +H 7 1.088318 1 110.208072 2 -61.413692 0 +H 7 1.089858 1 111.161302 2 59.620525 0 +H 7 1.090474 1 110.383656 2 179.610304 0 +$end + +PES scan, value: 30.0000 energy: -135.1511241299 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521493 + N ( 3) 2.453639 1.468126 + H ( 4) 1.089858 2.167935 3.406536 + H ( 5) 1.090474 2.158669 2.719508 1.765406 + H ( 6) 1.088318 2.154844 2.689297 1.773905 1.760540 + H ( 7) 2.139074 1.095175 2.143714 2.468472 2.492684 3.047281 + H ( 8) 2.147084 1.089697 2.086110 2.495095 3.054690 2.491621 + H ( 9) 3.292145 2.047888 1.011469 4.145545 3.695061 3.457509 + H ( 10) 2.916681 2.050068 1.012675 3.858784 2.824208 3.335345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759755 + H ( 9) 2.603689 2.231386 + H ( 10) 2.296246 2.883960 1.609142 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0831673302 3.48E-02 + 2 -134.9331537536 1.34E-02 + 3 -135.0978814823 4.04E-03 + 4 -135.1193365526 2.96E-03 + 5 -135.1508249910 2.81E-04 + 6 -135.1511047834 6.72E-05 + 7 -135.1511232464 1.41E-05 + 8 -135.1511241093 2.01E-06 + 9 -135.1511241264 8.17E-07 + 10 -135.1511241293 2.16E-07 + 11 -135.1511241296 3.29E-08 + 12 -135.1511241294 5.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.85 s wall 24.54 s + SCF energy in the final basis set = -135.1511241294 + Total energy in the final basis set = -135.1511241294 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.516 -0.983 -0.823 -0.683 -0.564 -0.530 + -0.480 -0.433 -0.426 -0.397 -0.306 + -- Virtual -- + 0.066 0.103 0.108 0.128 0.152 0.167 0.175 0.226 + 0.244 0.295 0.311 0.351 0.369 0.372 0.445 0.459 + 0.485 0.500 0.504 0.508 0.526 0.536 0.551 0.573 + 0.590 0.618 0.639 0.665 0.730 0.802 0.849 0.871 + 0.894 0.957 0.975 1.011 1.023 1.045 1.090 1.126 + 1.130 1.150 1.175 1.195 1.205 1.224 1.253 1.274 + 1.316 1.325 1.371 1.397 1.418 1.429 1.466 1.523 + 1.556 1.585 1.602 1.646 1.679 1.723 1.812 1.864 + 2.236 2.298 2.306 2.314 2.443 2.448 2.464 2.540 + 2.581 2.628 2.661 2.780 2.800 2.820 2.836 2.847 + 2.894 2.916 2.956 2.983 3.009 3.022 3.043 3.086 + 3.102 3.119 3.151 3.161 3.206 3.242 3.290 3.298 + 3.311 3.328 3.401 3.415 3.424 3.433 3.475 3.494 + 3.500 3.526 3.553 3.590 3.620 3.676 3.715 3.750 + 3.768 3.798 3.808 3.836 3.850 3.877 3.897 3.959 + 3.964 3.982 3.994 4.019 4.043 4.050 4.073 4.116 + 4.139 4.183 4.222 4.242 4.264 4.297 4.320 4.369 + 4.402 4.423 4.494 4.635 4.695 4.778 4.785 4.813 + 4.826 4.859 4.916 4.948 4.995 5.023 5.089 5.144 + 5.224 5.281 5.295 5.303 5.348 5.380 5.386 5.450 + 5.488 5.555 5.645 5.707 5.801 5.823 5.857 5.893 + 5.923 6.094 6.130 6.751 11.801 12.948 13.406 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.298440 0.000000 + 2 C -0.133323 0.000000 + 3 N -0.414957 0.000000 + 4 H 0.092263 0.000000 + 5 H 0.100658 0.000000 + 6 H 0.112551 0.000000 + 7 H 0.091651 0.000000 + 8 H 0.107893 0.000000 + 9 H 0.171702 0.000000 + 10 H 0.170002 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6691 Y 1.1922 Z -0.0437 + Tot 1.3678 + Quadrupole Moments (Debye-Ang) + XX -18.9164 XY -0.4523 YY -23.4218 + XZ 0.1949 YZ 0.2450 ZZ -19.3649 + Octopole Moments (Debye-Ang^2) + XXX -14.7643 XXY 2.1468 XYY -0.4998 + YYY 10.4862 XXZ 0.4660 XYZ -0.2068 + YYZ -0.7795 XZZ -5.3861 YZZ 1.9261 + ZZZ -1.0839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.2100 XXXY -2.1774 XXYY -40.3733 + XYYY -10.2670 YYYY -65.9831 XXXZ 10.6388 + XXYZ -1.2618 XYYZ 4.9669 YYYZ -3.3427 + XXZZ -33.8310 XYZZ -1.6201 YYZZ -18.3977 + XZZZ 11.0599 YZZZ -1.7721 ZZZZ -44.5561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000640 -0.0020067 0.0026774 -0.0000221 -0.0000389 0.0000113 + 2 -0.0000907 0.0016710 -0.0024635 0.0000317 0.0000444 0.0000128 + 3 -0.0000249 0.0032169 -0.0021735 -0.0000547 -0.0000379 -0.0000565 + 7 8 9 10 + 1 0.0011414 0.0000253 -0.0000028 -0.0018489 + 2 -0.0009791 -0.0000413 -0.0000171 0.0018317 + 3 -0.0021955 -0.0000057 0.0000671 0.0012648 + Max gradient component = 3.217E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 6.06 s wall 6.29 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3190575460 -0.1925701118 -0.2703497113 + 2 C 0.0123532962 0.3749034169 0.2639150757 + 3 N -1.0679703810 -0.6082375884 0.1165127694 + 4 H 2.1357882955 0.5187325949 -0.1487351981 + 5 H 1.2264810974 -0.4247790744 -1.3317833733 + 6 H 1.5698617708 -1.1141777718 0.2513529874 + 7 H -0.1981576529 1.3152447963 -0.2565189060 + 8 H 0.1226859810 0.6080917359 1.3226361011 + 9 H -1.7754429243 -0.4530849773 0.8225441474 + 10 H -1.5406601755 -0.4757254875 -0.7692161516 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151124129 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 30.000 40.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057027 0.073354 0.080970 0.082980 + 0.083998 0.100549 0.133153 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218894 0.302232 0.342214 0.347580 + 0.348290 0.348476 0.350077 0.359655 0.455275 0.457274 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01480129 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01521929 + Step Taken. Stepsize is 0.171954 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183094 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3303265749 -0.1970968690 -0.2770875023 + 2 C 0.0226701541 0.3745329438 0.2500656232 + 3 N -1.0833921808 -0.5829678922 0.1253404550 + 4 H 2.1498278063 0.5093815829 -0.1463484260 + 5 H 1.2444483762 -0.4243365096 -1.3401570854 + 6 H 1.5725838890 -1.1222391722 0.2424294472 + 7 H -0.2352824391 1.3321691619 -0.2144980027 + 8 H 0.1181903753 0.6073725804 1.3103366267 + 9 H -1.7885932483 -0.4265602361 0.8333085017 + 10 H -1.5267824546 -0.5218580569 -0.7830318968 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7603569728 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521386 + N ( 3) 2.477273 1.468243 + H ( 4) 1.089856 2.167978 3.423559 + H ( 5) 1.090472 2.158644 2.755302 1.765424 + H ( 6) 1.088336 2.154673 2.712698 1.773850 1.760489 + H ( 7) 2.189453 1.095183 2.121917 2.523960 2.557738 3.082415 + H ( 8) 2.153221 1.089731 2.065170 2.501816 3.059084 2.499449 + H ( 9) 3.318628 2.064606 1.011430 4.164958 3.731394 3.482904 + H ( 10) 2.919678 2.066788 1.012655 3.871212 2.828360 3.319352 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724933 + H ( 9) 2.569786 2.220900 + H ( 10) 2.329940 2.891935 1.640178 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17704 function pairs ( 22175 Cartesian) + Smallest overlap matrix eigenvalue = 8.52E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0770968122 3.48E-02 + 2 -134.9336213039 1.34E-02 + 3 -135.0980404155 4.03E-03 + 4 -135.1192883567 2.95E-03 + 5 -135.1505447948 2.76E-04 + 6 -135.1508158008 6.60E-05 + 7 -135.1508337012 1.38E-05 + 8 -135.1508345282 2.12E-06 + 9 -135.1508345464 8.73E-07 + 10 -135.1508345497 2.05E-07 + 11 -135.1508345499 3.15E-08 + 12 -135.1508345498 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.81 s wall 24.88 s + SCF energy in the final basis set = -135.1508345498 + Total energy in the final basis set = -135.1508345498 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.518 -0.980 -0.822 -0.685 -0.564 -0.528 + -0.482 -0.437 -0.427 -0.395 -0.301 + -- Virtual -- + 0.066 0.104 0.109 0.127 0.152 0.167 0.174 0.227 + 0.246 0.296 0.307 0.350 0.369 0.375 0.446 0.458 + 0.484 0.500 0.506 0.508 0.527 0.539 0.550 0.578 + 0.589 0.620 0.639 0.665 0.736 0.796 0.844 0.866 + 0.895 0.955 0.973 1.015 1.023 1.043 1.085 1.124 + 1.130 1.150 1.176 1.198 1.207 1.218 1.256 1.279 + 1.319 1.328 1.372 1.405 1.416 1.430 1.460 1.521 + 1.556 1.586 1.600 1.653 1.681 1.722 1.817 1.860 + 2.238 2.288 2.311 2.315 2.433 2.441 2.481 2.537 + 2.570 2.632 2.663 2.770 2.803 2.815 2.831 2.848 + 2.888 2.923 2.956 2.972 3.000 3.032 3.056 3.085 + 3.089 3.117 3.148 3.166 3.210 3.256 3.287 3.293 + 3.303 3.323 3.402 3.418 3.422 3.439 3.479 3.501 + 3.508 3.525 3.547 3.589 3.605 3.676 3.725 3.747 + 3.768 3.774 3.807 3.825 3.864 3.885 3.897 3.962 + 3.966 3.985 3.999 4.031 4.039 4.059 4.077 4.117 + 4.146 4.191 4.216 4.227 4.275 4.295 4.322 4.350 + 4.370 4.419 4.480 4.643 4.685 4.768 4.778 4.810 + 4.832 4.890 4.899 4.959 5.003 5.026 5.082 5.141 + 5.219 5.279 5.286 5.303 5.344 5.360 5.389 5.438 + 5.485 5.520 5.664 5.720 5.799 5.808 5.858 5.890 + 5.957 6.094 6.133 6.725 11.823 12.926 13.393 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.518 -0.980 -0.822 -0.685 -0.564 -0.528 + -0.482 -0.437 -0.427 -0.395 -0.301 + -- Virtual -- + 0.066 0.104 0.109 0.127 0.152 0.167 0.174 0.227 + 0.246 0.296 0.307 0.350 0.369 0.375 0.446 0.458 + 0.484 0.500 0.506 0.508 0.527 0.539 0.550 0.578 + 0.589 0.620 0.639 0.665 0.736 0.796 0.844 0.866 + 0.895 0.955 0.973 1.015 1.023 1.043 1.085 1.124 + 1.130 1.150 1.176 1.198 1.207 1.218 1.256 1.279 + 1.319 1.328 1.372 1.405 1.416 1.430 1.460 1.521 + 1.556 1.586 1.600 1.653 1.681 1.722 1.817 1.860 + 2.238 2.288 2.311 2.315 2.433 2.441 2.481 2.537 + 2.570 2.632 2.663 2.770 2.803 2.815 2.831 2.848 + 2.888 2.923 2.956 2.972 3.000 3.032 3.056 3.085 + 3.089 3.117 3.148 3.166 3.210 3.256 3.287 3.293 + 3.303 3.323 3.402 3.418 3.422 3.439 3.479 3.501 + 3.508 3.525 3.547 3.589 3.605 3.676 3.725 3.747 + 3.768 3.774 3.807 3.825 3.864 3.885 3.897 3.962 + 3.966 3.985 3.999 4.031 4.039 4.059 4.077 4.117 + 4.146 4.191 4.216 4.227 4.275 4.295 4.322 4.350 + 4.370 4.419 4.480 4.643 4.685 4.768 4.778 4.810 + 4.832 4.890 4.899 4.959 5.003 5.026 5.082 5.141 + 5.219 5.279 5.286 5.303 5.344 5.360 5.389 5.438 + 5.485 5.520 5.664 5.720 5.799 5.808 5.858 5.890 + 5.957 6.094 6.133 6.725 11.823 12.926 13.393 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.299844 0.000000 + 2 C -0.126692 0.000000 + 3 N -0.431930 0.000000 + 4 H 0.094281 0.000000 + 5 H 0.100364 0.000000 + 6 H 0.114229 0.000000 + 7 H 0.091925 0.000000 + 8 H 0.105714 0.000000 + 9 H 0.176867 0.000000 + 10 H 0.175086 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6045 Y 1.0986 Z -0.0783 + Tot 1.2563 + Quadrupole Moments (Debye-Ang) + XX -18.8739 XY -0.4368 YY -23.2736 + XZ 0.1653 YZ 0.4451 ZZ -19.3653 + Octopole Moments (Debye-Ang^2) + XXX -14.3997 XXY 1.9455 XYY -0.6677 + YYY 10.0086 XXZ 0.6176 XYZ -0.4038 + YYZ -0.7949 XZZ -5.5395 YZZ 1.7214 + ZZZ -1.0691 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2967 XXXY -1.4457 XXYY -40.4644 + XYYY -9.8186 YYYY -64.8769 XXXZ 10.7812 + XXYZ -1.0843 XYYZ 5.3239 YYYZ -3.2063 + XXZZ -34.0134 XYZZ -1.3697 YYZZ -18.3078 + XZZZ 11.4218 YZZZ -1.7888 ZZZZ -44.5333 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033755 0.0088606 -0.0035475 0.0004367 -0.0004612 0.0006389 + 2 -0.0020352 -0.0020442 0.0040927 -0.0000008 0.0000794 -0.0002382 + 3 0.0020723 -0.0052503 -0.0004202 -0.0000261 0.0001273 -0.0003545 + 7 8 9 10 + 1 -0.0055259 -0.0029687 -0.0004342 -0.0003740 + 2 -0.0000346 0.0018845 -0.0015178 -0.0001858 + 3 0.0037097 -0.0012761 0.0033211 -0.0019032 + Max gradient component = 8.861E-03 + RMS gradient = 2.806E-03 + Gradient time: CPU 5.94 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3303265749 -0.1970968690 -0.2770875023 + 2 C 0.0226701541 0.3745329438 0.2500656232 + 3 N -1.0833921808 -0.5829678922 0.1253404550 + 4 H 2.1498278063 0.5093815829 -0.1463484260 + 5 H 1.2444483762 -0.4243365096 -1.3401570854 + 6 H 1.5725838890 -1.1222391722 0.2424294472 + 7 H -0.2352824391 1.3321691619 -0.2144980027 + 8 H 0.1181903753 0.6073725804 1.3103366267 + 9 H -1.7885932483 -0.4265602361 0.8333085017 + 10 H -1.5267824546 -0.5218580569 -0.7830318968 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150834550 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 39.852 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.962774 0.045000 0.061962 0.073492 0.082090 0.083042 + 0.084007 0.114832 0.140843 0.159999 0.161835 0.225713 + 0.308480 0.342253 0.347583 0.348302 0.349070 0.350108 + 0.361293 0.455848 0.461065 1.043101 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003130 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074901 + Step Taken. Stepsize is 0.076836 + + Maximum Tolerance Cnvgd? + Gradient 0.005836 0.000300 NO + Displacement 0.030175 0.001200 NO + Energy change 0.000290 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.098126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3182918197 -0.1940777677 -0.2781299853 + 2 C 0.0198326791 0.3786833153 0.2575616474 + 3 N -1.0763605678 -0.5872124901 0.1297632180 + 4 H 2.1399091504 0.5095488104 -0.1481461312 + 5 H 1.2294624283 -0.4190344503 -1.3415683635 + 6 H 1.5564128182 -1.1206834005 0.2402791685 + 7 H -0.2132131346 1.3389553102 -0.2154026704 + 8 H 0.1275703496 0.6080891109 1.3186303828 + 9 H -1.7924091104 -0.4228739125 0.8220868476 + 10 H -1.5054995794 -0.5429969929 -0.7847163733 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9430171183 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516910 + N ( 3) 2.460750 1.466604 + H ( 4) 1.089514 2.162510 3.409474 + H ( 5) 1.090595 2.157956 2.740423 1.765060 + H ( 6) 1.088140 2.146969 2.688550 1.774542 1.761093 + H ( 7) 2.167864 1.095503 2.138758 2.495921 2.537733 3.064155 + H ( 8) 2.147308 1.090918 2.071618 2.492118 3.057091 2.488591 + H ( 9) 3.307459 2.060438 1.009477 4.156187 3.716601 3.469877 + H ( 10) 2.890013 2.064577 1.011132 3.847347 2.793827 3.280190 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733077 + H ( 9) 2.583464 2.235120 + H ( 10) 2.352842 2.901032 1.636632 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17704 function pairs ( 22175 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0871594127 3.49E-02 + 2 -134.9345479910 1.34E-02 + 3 -135.0984545319 4.03E-03 + 4 -135.1197833034 2.96E-03 + 5 -135.1510796991 2.74E-04 + 6 -135.1513453754 6.61E-05 + 7 -135.1513632565 1.38E-05 + 8 -135.1513640825 2.05E-06 + 9 -135.1513641001 8.30E-07 + 10 -135.1513641030 2.10E-07 + 11 -135.1513641033 3.20E-08 + 12 -135.1513641031 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.83 s wall 25.20 s + SCF energy in the final basis set = -135.1513641031 + Total energy in the final basis set = -135.1513641031 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.981 -0.823 -0.685 -0.565 -0.530 + -0.483 -0.434 -0.427 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.227 + 0.246 0.295 0.309 0.350 0.370 0.375 0.446 0.459 + 0.483 0.499 0.508 0.509 0.528 0.539 0.551 0.577 + 0.589 0.620 0.639 0.670 0.739 0.795 0.847 0.866 + 0.894 0.955 0.973 1.013 1.022 1.042 1.087 1.126 + 1.132 1.152 1.178 1.198 1.206 1.219 1.255 1.278 + 1.319 1.327 1.373 1.408 1.417 1.428 1.463 1.522 + 1.556 1.584 1.601 1.655 1.679 1.722 1.818 1.865 + 2.238 2.294 2.310 2.318 2.439 2.446 2.479 2.543 + 2.572 2.632 2.664 2.773 2.803 2.817 2.833 2.850 + 2.889 2.923 2.957 2.975 3.003 3.031 3.054 3.084 + 3.091 3.117 3.149 3.164 3.209 3.259 3.288 3.299 + 3.305 3.323 3.403 3.419 3.425 3.437 3.480 3.496 + 3.510 3.525 3.550 3.595 3.612 3.676 3.726 3.754 + 3.771 3.779 3.812 3.823 3.866 3.888 3.898 3.959 + 3.965 3.984 3.996 4.029 4.038 4.062 4.081 4.119 + 4.150 4.191 4.217 4.233 4.278 4.303 4.325 4.356 + 4.376 4.420 4.485 4.637 4.685 4.772 4.782 4.813 + 4.830 4.882 4.909 4.955 5.003 5.030 5.076 5.139 + 5.222 5.285 5.290 5.304 5.350 5.370 5.393 5.448 + 5.486 5.529 5.668 5.722 5.801 5.816 5.863 5.896 + 5.959 6.099 6.132 6.731 11.864 12.959 13.431 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.517 -0.981 -0.823 -0.685 -0.565 -0.530 + -0.483 -0.434 -0.427 -0.396 -0.301 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.152 0.168 0.173 0.227 + 0.246 0.295 0.309 0.350 0.370 0.375 0.446 0.459 + 0.483 0.499 0.508 0.509 0.528 0.539 0.551 0.577 + 0.589 0.620 0.639 0.670 0.739 0.795 0.847 0.866 + 0.894 0.955 0.973 1.013 1.022 1.042 1.087 1.126 + 1.132 1.152 1.178 1.198 1.206 1.219 1.255 1.278 + 1.319 1.327 1.373 1.408 1.417 1.428 1.463 1.522 + 1.556 1.584 1.601 1.655 1.679 1.722 1.818 1.865 + 2.238 2.294 2.310 2.318 2.439 2.446 2.479 2.543 + 2.572 2.632 2.664 2.773 2.803 2.817 2.833 2.850 + 2.889 2.923 2.957 2.975 3.003 3.031 3.054 3.084 + 3.091 3.117 3.149 3.164 3.209 3.259 3.288 3.299 + 3.305 3.323 3.403 3.419 3.425 3.437 3.480 3.496 + 3.510 3.525 3.550 3.595 3.612 3.676 3.726 3.754 + 3.771 3.779 3.812 3.823 3.866 3.888 3.898 3.959 + 3.965 3.984 3.996 4.029 4.038 4.062 4.081 4.119 + 4.150 4.191 4.217 4.233 4.278 4.303 4.325 4.356 + 4.376 4.420 4.485 4.637 4.685 4.772 4.782 4.813 + 4.830 4.882 4.909 4.955 5.003 5.030 5.076 5.139 + 5.222 5.285 5.290 5.304 5.350 5.370 5.393 5.448 + 5.486 5.529 5.668 5.722 5.801 5.816 5.863 5.896 + 5.959 6.099 6.132 6.731 11.864 12.959 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.301490 0.000000 + 2 C -0.125236 0.000000 + 3 N -0.429589 0.000000 + 4 H 0.093652 0.000000 + 5 H 0.100452 0.000000 + 6 H 0.114031 0.000000 + 7 H 0.090744 0.000000 + 8 H 0.106240 0.000000 + 9 H 0.176159 0.000000 + 10 H 0.175038 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6191 Y 1.0864 Z -0.1050 + Tot 1.2548 + Quadrupole Moments (Debye-Ang) + XX -18.9232 XY -0.3545 YY -23.2538 + XZ 0.1909 YZ 0.5026 ZZ -19.3736 + Octopole Moments (Debye-Ang^2) + XXX -14.4096 XXY 1.8907 XYY -0.6810 + YYY 9.9419 XXZ 0.5971 XYZ -0.4731 + YYZ -0.9330 XZZ -5.4348 YZZ 1.7232 + ZZZ -1.2412 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.2072 XXXY -1.6092 XXYY -40.1185 + XYYY -9.8878 YYYY -65.2324 XXXZ 10.6526 + XXYZ -0.9930 XYYZ 5.3928 YYYZ -3.1906 + XXZZ -33.7659 XYZZ -1.4337 YYZZ -18.4035 + XZZZ 11.5301 YZZZ -1.7621 ZZZZ -44.7675 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003569 0.0062205 -0.0038754 -0.0001091 -0.0001594 -0.0000485 + 2 -0.0007342 -0.0017977 0.0022316 0.0000480 0.0000116 0.0000314 + 3 0.0015036 -0.0037234 -0.0013161 0.0000837 0.0000515 -0.0000350 + 7 8 9 10 + 1 -0.0020816 -0.0016397 0.0011566 0.0001797 + 2 0.0002891 0.0018645 -0.0015928 -0.0003514 + 3 0.0023234 -0.0004005 0.0019836 -0.0004708 + Max gradient component = 6.220E-03 + RMS gradient = 1.869E-03 + Gradient time: CPU 5.92 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3182918197 -0.1940777677 -0.2781299853 + 2 C 0.0198326791 0.3786833153 0.2575616474 + 3 N -1.0763605678 -0.5872124901 0.1297632180 + 4 H 2.1399091504 0.5095488104 -0.1481461312 + 5 H 1.2294624283 -0.4190344503 -1.3415683635 + 6 H 1.5564128182 -1.1206834005 0.2402791685 + 7 H -0.2132131346 1.3389553102 -0.2154026704 + 8 H 0.1275703496 0.6080891109 1.3186303828 + 9 H -1.7924091104 -0.4228739125 0.8220868476 + 10 H -1.5054995794 -0.5429969929 -0.7847163733 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151364103 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952386 0.033910 0.045001 0.073398 0.079995 0.083099 + 0.084006 0.105230 0.133506 0.159884 0.160000 0.164180 + 0.229974 0.330585 0.342212 0.347576 0.348302 0.349759 + 0.351086 0.361609 0.455813 0.470001 1.058975 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00058767 + Step Taken. Stepsize is 0.127248 + + Maximum Tolerance Cnvgd? + Gradient 0.002227 0.000300 NO + Displacement 0.059895 0.001200 NO + Energy change -0.000530 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124693 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3084923408 -0.1905017363 -0.2791316172 + 2 C 0.0136072498 0.3790869158 0.2718039136 + 3 N -1.0704638480 -0.5931303910 0.1414317583 + 4 H 2.1318527078 0.5124452219 -0.1554746275 + 5 H 1.2114302519 -0.4119710344 -1.3427226164 + 6 H 1.5531578113 -1.1188650721 0.2333639567 + 7 H -0.1953691172 1.3368318004 -0.2192377566 + 8 H 0.1369845332 0.6014900395 1.3330851216 + 9 H -1.8097432926 -0.4018850568 0.8009035795 + 10 H -1.4759517839 -0.5651031544 -0.7836639715 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0745842846 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518120 + N ( 3) 2.449166 1.461990 + H ( 4) 1.089655 2.165021 3.400777 + H ( 5) 1.090732 2.160382 2.728108 1.763882 + H ( 6) 1.088288 2.148384 2.677357 1.774051 1.760831 + H ( 7) 2.144279 1.096389 2.149564 2.469745 2.509903 3.048383 + H ( 8) 2.144510 1.091331 2.074870 2.490630 3.056384 2.484865 + H ( 9) 3.306743 2.052918 1.008966 4.157744 3.704420 3.485006 + H ( 10) 2.854472 2.055309 1.010449 3.817327 2.749185 3.242916 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749541 + H ( 9) 2.582640 2.253825 + H ( 10) 2.361319 2.905706 1.627548 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.28E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0938062622 3.50E-02 + 2 -134.9347451603 1.34E-02 + 3 -135.0986380079 4.03E-03 + 4 -135.1201170299 2.96E-03 + 5 -135.1514485723 2.72E-04 + 6 -135.1517108566 6.60E-05 + 7 -135.1517286441 1.38E-05 + 8 -135.1517294701 2.00E-06 + 9 -135.1517294870 7.89E-07 + 10 -135.1517294896 2.16E-07 + 11 -135.1517294899 3.23E-08 + 12 -135.1517294897 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.81 s + SCF energy in the final basis set = -135.1517294897 + Total energy in the final basis set = -135.1517294897 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.516 -0.983 -0.823 -0.684 -0.565 -0.532 + -0.484 -0.431 -0.427 -0.398 -0.303 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.151 0.169 0.172 0.226 + 0.246 0.296 0.310 0.350 0.371 0.375 0.444 0.460 + 0.482 0.499 0.508 0.510 0.527 0.540 0.550 0.578 + 0.588 0.618 0.640 0.675 0.742 0.793 0.849 0.865 + 0.893 0.954 0.972 1.011 1.020 1.042 1.090 1.126 + 1.133 1.153 1.180 1.197 1.205 1.219 1.252 1.280 + 1.321 1.326 1.373 1.409 1.417 1.425 1.466 1.523 + 1.556 1.581 1.603 1.657 1.676 1.724 1.818 1.870 + 2.237 2.297 2.313 2.319 2.442 2.448 2.475 2.544 + 2.577 2.631 2.664 2.776 2.803 2.821 2.835 2.854 + 2.891 2.921 2.958 2.977 3.004 3.027 3.051 3.082 + 3.096 3.116 3.149 3.161 3.205 3.260 3.291 3.307 + 3.310 3.324 3.398 3.417 3.431 3.434 3.479 3.490 + 3.509 3.525 3.547 3.601 3.621 3.674 3.724 3.762 + 3.768 3.785 3.811 3.823 3.865 3.890 3.898 3.951 + 3.965 3.980 3.990 4.022 4.038 4.066 4.084 4.118 + 4.156 4.187 4.218 4.243 4.278 4.308 4.329 4.360 + 4.388 4.416 4.492 4.634 4.687 4.772 4.786 4.816 + 4.826 4.868 4.921 4.953 5.001 5.031 5.070 5.137 + 5.221 5.283 5.295 5.305 5.347 5.383 5.391 5.456 + 5.487 5.539 5.664 5.723 5.802 5.820 5.866 5.899 + 5.957 6.101 6.134 6.741 11.905 12.995 13.430 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.516 -0.983 -0.823 -0.684 -0.565 -0.532 + -0.484 -0.431 -0.427 -0.398 -0.303 + -- Virtual -- + 0.067 0.104 0.109 0.128 0.151 0.169 0.172 0.226 + 0.246 0.296 0.310 0.350 0.371 0.375 0.444 0.460 + 0.482 0.499 0.508 0.510 0.527 0.540 0.550 0.578 + 0.588 0.618 0.640 0.675 0.742 0.793 0.849 0.865 + 0.893 0.954 0.972 1.011 1.020 1.042 1.090 1.126 + 1.133 1.153 1.180 1.197 1.205 1.219 1.252 1.280 + 1.321 1.326 1.373 1.409 1.417 1.425 1.466 1.523 + 1.556 1.581 1.603 1.657 1.676 1.724 1.818 1.870 + 2.237 2.297 2.313 2.319 2.442 2.448 2.475 2.544 + 2.577 2.631 2.664 2.776 2.803 2.821 2.835 2.854 + 2.891 2.921 2.958 2.977 3.004 3.027 3.051 3.082 + 3.096 3.116 3.149 3.161 3.205 3.260 3.291 3.307 + 3.310 3.324 3.398 3.417 3.431 3.434 3.479 3.490 + 3.509 3.525 3.547 3.601 3.621 3.674 3.724 3.762 + 3.768 3.785 3.811 3.823 3.865 3.890 3.898 3.951 + 3.965 3.980 3.990 4.022 4.038 4.066 4.084 4.118 + 4.156 4.187 4.218 4.243 4.278 4.308 4.329 4.360 + 4.388 4.416 4.492 4.634 4.687 4.772 4.786 4.816 + 4.826 4.868 4.921 4.953 5.001 5.031 5.070 5.137 + 5.221 5.283 5.295 5.305 5.347 5.383 5.391 5.456 + 5.487 5.539 5.664 5.723 5.802 5.820 5.866 5.899 + 5.957 6.101 6.134 6.741 11.905 12.995 13.430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.305724 0.000000 + 2 C -0.123628 0.000000 + 3 N -0.423779 0.000000 + 4 H 0.093867 0.000000 + 5 H 0.100755 0.000000 + 6 H 0.114087 0.000000 + 7 H 0.088826 0.000000 + 8 H 0.107507 0.000000 + 9 H 0.174534 0.000000 + 10 H 0.173554 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6301 Y 1.0930 Z -0.1596 + Tot 1.2717 + Quadrupole Moments (Debye-Ang) + XX -18.9296 XY -0.3424 YY -23.2832 + XZ 0.2369 YZ 0.5984 ZZ -19.4249 + Octopole Moments (Debye-Ang^2) + XXX -14.4217 XXY 1.9727 XYY -0.6132 + YYY 9.9261 XXZ 0.5218 XYZ -0.6084 + YYZ -1.2116 XZZ -5.2552 YZZ 1.8060 + ZZZ -1.6038 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.2311 XXXY -1.9640 XXYY -39.9179 + XYYY -9.9705 YYYY -65.4913 XXXZ 10.6024 + XXYZ -0.8274 XYYZ 5.5935 YYYZ -3.0847 + XXZZ -33.7779 XYZZ -1.5575 YYZZ -18.5536 + XZZZ 11.8950 YZZZ -1.6532 ZZZZ -45.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009098 -0.0004207 -0.0014961 0.0000217 0.0002001 -0.0002506 + 2 0.0005234 -0.0016470 0.0012282 -0.0000219 -0.0000673 0.0000931 + 3 0.0003395 -0.0002797 -0.0015920 -0.0000157 0.0000268 0.0001057 + 7 8 9 10 + 1 0.0011262 -0.0002846 0.0018353 0.0001784 + 2 0.0000773 0.0009215 -0.0012402 0.0001329 + 3 -0.0003920 0.0003391 0.0005021 0.0009661 + Max gradient component = 1.835E-03 + RMS gradient = 8.002E-04 + Gradient time: CPU 5.95 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3084923408 -0.1905017363 -0.2791316172 + 2 C 0.0136072498 0.3790869158 0.2718039136 + 3 N -1.0704638480 -0.5931303910 0.1414317583 + 4 H 2.1318527078 0.5124452219 -0.1554746275 + 5 H 1.2114302519 -0.4119710344 -1.3427226164 + 6 H 1.5531578113 -1.1188650721 0.2333639567 + 7 H -0.1953691172 1.3368318004 -0.2192377566 + 8 H 0.1369845332 0.6014900395 1.3330851216 + 9 H -1.8097432926 -0.4018850568 0.8009035795 + 10 H -1.4759517839 -0.5651031544 -0.7836639715 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151729490 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938934 0.021342 0.045005 0.073634 0.080736 0.083107 + 0.084009 0.112474 0.139467 0.159975 0.160000 0.160586 + 0.165949 0.230872 0.333065 0.342241 0.347571 0.348389 + 0.349971 0.354969 0.363206 0.455934 0.480726 1.083478 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000052 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013420 + Step Taken. Stepsize is 0.072377 + + Maximum Tolerance Cnvgd? + Gradient 0.001232 0.000300 NO + Displacement 0.037835 0.001200 NO + Energy change -0.000365 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066220 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3065819206 -0.1899567611 -0.2791557765 + 2 C 0.0123016277 0.3783905789 0.2797494094 + 3 N -1.0677751797 -0.5976600745 0.1479191764 + 4 H 2.1290402715 0.5148185692 -0.1606173706 + 5 H 1.2019046428 -0.4101119068 -1.3424277373 + 6 H 1.5580646144 -1.1185603347 0.2299317010 + 7 H -0.1950800899 1.3325483749 -0.2192849199 + 8 H 0.1425379498 0.5974326142 1.3402352602 + 9 H -1.8212708768 -0.3863663917 0.7870462191 + 10 H -1.4623080273 -0.5721371355 -0.7830382213 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0765408665 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520051 + N ( 3) 2.446668 1.461718 + H ( 4) 1.089586 2.166361 3.398887 + H ( 5) 1.090859 2.160637 2.721719 1.764016 + H ( 6) 1.088448 2.152377 2.678264 1.773829 1.760984 + H ( 7) 2.139298 1.096567 2.149916 2.464480 2.499976 3.046842 + H ( 8) 2.144157 1.090675 2.077191 2.491099 3.055173 2.486186 + H ( 9) 3.310412 2.050412 1.010388 4.161149 3.697947 3.502341 + H ( 10) 2.840196 2.051218 1.011429 3.803507 2.727123 3.232234 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756839 + H ( 9) 2.571355 2.265044 + H ( 10) 2.356165 2.907183 1.621274 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0920572635 3.49E-02 + 2 -134.9343574147 1.34E-02 + 3 -135.0985843290 4.04E-03 + 4 -135.1201285542 2.96E-03 + 5 -135.1515377025 2.74E-04 + 6 -135.1518042047 6.62E-05 + 7 -135.1518220864 1.38E-05 + 8 -135.1518229151 1.99E-06 + 9 -135.1518229320 7.82E-07 + 10 -135.1518229346 2.18E-07 + 11 -135.1518229349 3.25E-08 + 12 -135.1518229348 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.34 s + SCF energy in the final basis set = -135.1518229348 + Total energy in the final basis set = -135.1518229348 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.517 -0.984 -0.823 -0.684 -0.564 -0.532 + -0.484 -0.430 -0.427 -0.399 -0.304 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.151 0.169 0.172 0.226 + 0.245 0.296 0.310 0.350 0.371 0.375 0.443 0.460 + 0.483 0.499 0.508 0.510 0.526 0.539 0.548 0.579 + 0.588 0.618 0.640 0.676 0.744 0.790 0.849 0.865 + 0.892 0.952 0.971 1.010 1.019 1.042 1.092 1.125 + 1.133 1.154 1.180 1.197 1.204 1.218 1.252 1.282 + 1.322 1.325 1.374 1.408 1.416 1.424 1.468 1.524 + 1.555 1.579 1.604 1.658 1.675 1.724 1.817 1.870 + 2.236 2.298 2.314 2.321 2.443 2.446 2.472 2.542 + 2.579 2.630 2.663 2.777 2.802 2.822 2.836 2.855 + 2.891 2.918 2.957 2.978 3.000 3.026 3.050 3.081 + 3.098 3.115 3.149 3.160 3.204 3.258 3.294 3.308 + 3.312 3.325 3.393 3.416 3.431 3.435 3.476 3.489 + 3.506 3.524 3.543 3.602 3.623 3.673 3.723 3.764 + 3.766 3.787 3.809 3.825 3.863 3.890 3.897 3.947 + 3.964 3.978 3.989 4.017 4.037 4.067 4.083 4.115 + 4.155 4.185 4.217 4.246 4.277 4.310 4.329 4.361 + 4.397 4.413 4.496 4.634 4.688 4.770 4.787 4.816 + 4.825 4.865 4.922 4.954 4.999 5.030 5.067 5.138 + 5.219 5.281 5.295 5.305 5.344 5.387 5.389 5.455 + 5.489 5.542 5.655 5.721 5.801 5.819 5.863 5.896 + 5.950 6.096 6.131 6.745 11.913 12.981 13.421 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.517 -0.984 -0.823 -0.684 -0.564 -0.532 + -0.484 -0.430 -0.427 -0.399 -0.304 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.151 0.169 0.172 0.226 + 0.245 0.296 0.310 0.350 0.371 0.375 0.443 0.460 + 0.483 0.499 0.508 0.510 0.526 0.539 0.548 0.579 + 0.588 0.618 0.640 0.676 0.744 0.790 0.849 0.865 + 0.892 0.952 0.971 1.010 1.019 1.042 1.092 1.125 + 1.133 1.154 1.180 1.197 1.204 1.218 1.252 1.282 + 1.322 1.325 1.374 1.408 1.416 1.424 1.468 1.524 + 1.555 1.579 1.604 1.658 1.675 1.724 1.817 1.870 + 2.236 2.298 2.314 2.321 2.443 2.446 2.472 2.542 + 2.579 2.630 2.663 2.777 2.802 2.822 2.836 2.855 + 2.891 2.918 2.957 2.978 3.000 3.026 3.050 3.081 + 3.098 3.115 3.149 3.160 3.204 3.258 3.294 3.308 + 3.312 3.325 3.393 3.416 3.431 3.435 3.476 3.489 + 3.506 3.524 3.543 3.602 3.623 3.673 3.723 3.764 + 3.766 3.787 3.809 3.825 3.863 3.890 3.897 3.947 + 3.964 3.978 3.989 4.017 4.037 4.067 4.083 4.115 + 4.155 4.185 4.217 4.246 4.277 4.310 4.329 4.361 + 4.397 4.413 4.496 4.634 4.688 4.770 4.787 4.816 + 4.825 4.865 4.922 4.954 4.999 5.030 5.067 5.138 + 5.219 5.281 5.295 5.305 5.344 5.387 5.389 5.455 + 5.489 5.542 5.655 5.721 5.801 5.819 5.863 5.896 + 5.950 6.096 6.131 6.745 11.913 12.981 13.421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.307786 0.000000 + 2 C -0.123829 0.000000 + 3 N -0.420870 0.000000 + 4 H 0.094287 0.000000 + 5 H 0.100848 0.000000 + 6 H 0.114516 0.000000 + 7 H 0.088612 0.000000 + 8 H 0.108582 0.000000 + 9 H 0.173323 0.000000 + 10 H 0.172318 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6258 Y 1.1153 Z -0.1915 + Tot 1.2932 + Quadrupole Moments (Debye-Ang) + XX -18.9183 XY -0.3902 YY -23.3132 + XZ 0.2765 YZ 0.6506 ZZ -19.4706 + Octopole Moments (Debye-Ang^2) + XXX -14.4589 XXY 2.0898 XYY -0.5518 + YYY 10.0067 XXZ 0.4614 XYZ -0.6860 + YYZ -1.3597 XZZ -5.1565 YZZ 1.8859 + ZZZ -1.8205 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.6090 XXXY -2.2246 XXYY -39.9160 + XYYY -10.0540 YYYY -65.6360 XXXZ 10.6292 + XXYZ -0.7399 XYYZ 5.7036 YYYZ -3.0270 + XXZZ -33.9160 XYZZ -1.6370 YYZZ -18.6429 + XZZZ 12.1056 YZZZ -1.5979 ZZZZ -45.4954 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004795 -0.0026032 0.0006823 -0.0000188 0.0001146 -0.0000595 + 2 0.0004110 -0.0005465 0.0003654 -0.0000318 -0.0000647 -0.0000313 + 3 0.0000319 0.0017604 -0.0016514 -0.0000164 -0.0000152 0.0000541 + 7 8 9 10 + 1 0.0015363 0.0002615 0.0010965 -0.0005302 + 2 -0.0002554 0.0003706 -0.0007862 0.0005689 + 3 -0.0015056 0.0001725 0.0002031 0.0009666 + Max gradient component = 2.603E-03 + RMS gradient = 8.613E-04 + Gradient time: CPU 6.00 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3065819206 -0.1899567611 -0.2791557765 + 2 C 0.0123016277 0.3783905789 0.2797494094 + 3 N -1.0677751797 -0.5976600745 0.1479191764 + 4 H 2.1290402715 0.5148185692 -0.1606173706 + 5 H 1.2019046428 -0.4101119068 -1.3424277373 + 6 H 1.5580646144 -1.1185603347 0.2299317010 + 7 H -0.1950800899 1.3325483749 -0.2192849199 + 8 H 0.1425379498 0.5974326142 1.3402352602 + 9 H -1.8212708768 -0.3863663917 0.7870462191 + 10 H -1.4623080273 -0.5721371355 -0.7830382213 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151822935 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014081 0.045008 0.073811 0.081341 0.083129 0.084016 + 0.111803 0.136087 0.159851 0.160000 0.160003 0.161434 + 0.164124 0.231204 0.328758 0.342449 0.347584 0.348335 + 0.349760 0.351047 0.368221 0.455813 0.462804 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007267 + Step Taken. Stepsize is 0.059370 + + Maximum Tolerance Cnvgd? + Gradient 0.001092 0.000300 NO + Displacement 0.028992 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052184 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3068962254 -0.1898735723 -0.2794803033 + 2 C 0.0129592381 0.3768610288 0.2849717653 + 3 N -1.0659288010 -0.6031816516 0.1531083338 + 4 H 2.1282732355 0.5168674703 -0.1654491476 + 5 H 1.1961037237 -0.4099992852 -1.3421871450 + 6 H 1.5632951245 -1.1178049136 0.2282202263 + 7 H -0.2000764625 1.3275294759 -0.2177298969 + 8 H 0.1451779934 0.5936340123 1.3450221721 + 9 H -1.8294266946 -0.3720001451 0.7759047202 + 10 H -1.4532767293 -0.5736348866 -0.7820229844 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0469201065 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521206 + N ( 3) 2.447091 1.463513 + H ( 4) 1.089562 2.167264 3.399841 + H ( 5) 1.090906 2.160238 2.718459 1.764294 + H ( 6) 1.088373 2.154249 2.680167 1.773790 1.761249 + H ( 7) 2.139461 1.096295 2.148224 2.465992 2.496543 3.047624 + H ( 8) 2.145340 1.090036 2.078414 2.494010 3.054966 2.487434 + H ( 9) 3.314141 2.048461 1.012052 4.164087 3.693453 3.516638 + H ( 10) 2.831674 2.047381 1.012611 3.794319 2.712891 3.227448 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760681 + H ( 9) 2.555483 2.270552 + H ( 10) 2.345925 2.905494 1.615328 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0885672747 3.49E-02 + 2 -134.9339047419 1.34E-02 + 3 -135.0985402231 4.04E-03 + 4 -135.1201063024 2.96E-03 + 5 -135.1515761100 2.78E-04 + 6 -135.1518496156 6.65E-05 + 7 -135.1518676815 1.39E-05 + 8 -135.1518685153 2.01E-06 + 9 -135.1518685324 7.89E-07 + 10 -135.1518685351 2.18E-07 + 11 -135.1518685353 3.26E-08 + 12 -135.1518685352 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.11 s wall 25.72 s + SCF energy in the final basis set = -135.1518685352 + Total energy in the final basis set = -135.1518685352 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.563 -0.532 + -0.483 -0.430 -0.427 -0.399 -0.305 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.499 0.507 0.510 0.525 0.539 0.547 0.580 + 0.588 0.617 0.640 0.677 0.744 0.787 0.850 0.865 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.132 1.154 1.180 1.196 1.203 1.217 1.252 1.284 + 1.324 1.325 1.374 1.406 1.415 1.424 1.468 1.525 + 1.554 1.578 1.605 1.656 1.675 1.724 1.816 1.868 + 2.235 2.298 2.314 2.323 2.443 2.444 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.821 2.836 2.854 + 2.891 2.915 2.957 2.978 2.995 3.025 3.050 3.082 + 3.099 3.114 3.148 3.160 3.204 3.257 3.296 3.308 + 3.313 3.326 3.390 3.414 3.429 3.436 3.475 3.490 + 3.502 3.524 3.540 3.600 3.623 3.673 3.721 3.762 + 3.766 3.787 3.808 3.826 3.862 3.888 3.897 3.944 + 3.962 3.976 3.991 4.012 4.036 4.067 4.080 4.113 + 4.152 4.184 4.216 4.246 4.276 4.311 4.328 4.361 + 4.400 4.416 4.498 4.635 4.689 4.769 4.789 4.816 + 4.825 4.865 4.919 4.957 4.998 5.028 5.065 5.140 + 5.216 5.279 5.294 5.304 5.342 5.385 5.392 5.452 + 5.491 5.545 5.645 5.718 5.800 5.818 5.859 5.892 + 5.941 6.090 6.126 6.747 11.910 12.952 13.418 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.563 -0.532 + -0.483 -0.430 -0.427 -0.399 -0.305 + -- Virtual -- + 0.067 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.499 0.507 0.510 0.525 0.539 0.547 0.580 + 0.588 0.617 0.640 0.677 0.744 0.787 0.850 0.865 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.132 1.154 1.180 1.196 1.203 1.217 1.252 1.284 + 1.324 1.325 1.374 1.406 1.415 1.424 1.468 1.525 + 1.554 1.578 1.605 1.656 1.675 1.724 1.816 1.868 + 2.235 2.298 2.314 2.323 2.443 2.444 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.821 2.836 2.854 + 2.891 2.915 2.957 2.978 2.995 3.025 3.050 3.082 + 3.099 3.114 3.148 3.160 3.204 3.257 3.296 3.308 + 3.313 3.326 3.390 3.414 3.429 3.436 3.475 3.490 + 3.502 3.524 3.540 3.600 3.623 3.673 3.721 3.762 + 3.766 3.787 3.808 3.826 3.862 3.888 3.897 3.944 + 3.962 3.976 3.991 4.012 4.036 4.067 4.080 4.113 + 4.152 4.184 4.216 4.246 4.276 4.311 4.328 4.361 + 4.400 4.416 4.498 4.635 4.689 4.769 4.789 4.816 + 4.825 4.865 4.919 4.957 4.998 5.028 5.065 5.140 + 5.216 5.279 5.294 5.304 5.342 5.385 5.392 5.452 + 5.491 5.545 5.645 5.718 5.800 5.818 5.859 5.892 + 5.941 6.090 6.126 6.747 11.910 12.952 13.418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309036 0.000000 + 2 C -0.124694 0.000000 + 3 N -0.418571 0.000000 + 4 H 0.094784 0.000000 + 5 H 0.100940 0.000000 + 6 H 0.115052 0.000000 + 7 H 0.089026 0.000000 + 8 H 0.109336 0.000000 + 9 H 0.172148 0.000000 + 10 H 0.171016 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6146 Y 1.1476 Z -0.2170 + Tot 1.3198 + Quadrupole Moments (Debye-Ang) + XX -18.9077 XY -0.4631 YY -23.3498 + XZ 0.3083 YZ 0.6877 ZZ -19.5126 + Octopole Moments (Debye-Ang^2) + XXX -14.4797 XXY 2.2460 XYY -0.4882 + YYY 10.1563 XXZ 0.3999 XYZ -0.7463 + YYZ -1.4617 XZZ -5.0809 YZZ 1.9707 + ZZZ -1.9820 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.3689 XXXY -2.5072 XXYY -39.9896 + XYYY -10.1810 YYYY -65.7796 XXXZ 10.6979 + XXYZ -0.6706 XYYZ 5.7890 YYYZ -2.9672 + XXZZ -34.0773 XYZZ -1.7253 YYZZ -18.7189 + XZZZ 12.2741 YZZZ -1.5461 ZZZZ -45.6856 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001267 -0.0028073 0.0021063 -0.0000235 -0.0000064 0.0000156 + 2 0.0000281 0.0007060 -0.0009160 0.0000009 -0.0000293 -0.0000282 + 3 -0.0001164 0.0027698 -0.0014204 -0.0000320 -0.0000331 -0.0000002 + 7 8 9 10 + 1 0.0012481 0.0002819 0.0002143 -0.0011556 + 2 -0.0006242 -0.0000218 -0.0002568 0.0011414 + 3 -0.0019882 -0.0000466 0.0000882 0.0007788 + Max gradient component = 2.807E-03 + RMS gradient = 1.044E-03 + Gradient time: CPU 5.98 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3068962254 -0.1898735723 -0.2794803033 + 2 C 0.0129592381 0.3768610288 0.2849717653 + 3 N -1.0659288010 -0.6031816516 0.1531083338 + 4 H 2.1282732355 0.5168674703 -0.1654491476 + 5 H 1.1961037237 -0.4099992852 -1.3421871450 + 6 H 1.5632951245 -1.1178049136 0.2282202263 + 7 H -0.2000764625 1.3275294759 -0.2177298969 + 8 H 0.1451779934 0.5936340123 1.3450221721 + 9 H -1.8294266946 -0.3720001451 0.7759047202 + 10 H -1.4532767293 -0.5736348866 -0.7820229844 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151868535 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013415 0.045001 0.071407 0.079491 0.083177 0.084024 + 0.097784 0.133462 0.159337 0.159995 0.160258 0.161067 + 0.164472 0.230027 0.327119 0.342266 0.346648 0.347599 + 0.348508 0.350193 0.365058 0.455384 0.462239 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001461 + Step Taken. Stepsize is 0.019608 + + Maximum Tolerance Cnvgd? + Gradient 0.000683 0.000300 NO + Displacement 0.008436 0.001200 NO + Energy change -0.000046 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016392 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3076316562 -0.1898744764 -0.2797087866 + 2 C 0.0140685078 0.3760405367 0.2855825589 + 3 N -1.0654986176 -0.6059208202 0.1541633397 + 4 H 2.1287399506 0.5173622553 -0.1669460399 + 5 H 1.1956171867 -0.4106790054 -1.3421105047 + 6 H 1.5649589854 -1.1172688803 0.2283853178 + 7 H -0.2038006922 1.3257939419 -0.2161984819 + 8 H 0.1451175790 0.5924816316 1.3457717482 + 9 H -1.8305531220 -0.3671221733 0.7730312584 + 10 H -1.4522845807 -0.5724154771 -0.7816126692 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0260020564 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520894 + N ( 3) 2.448078 1.465259 + H ( 4) 1.089549 2.167162 3.401182 + H ( 5) 1.090871 2.159715 2.718382 1.764367 + H ( 6) 1.088319 2.153719 2.680726 1.773740 1.761289 + H ( 7) 2.141428 1.096030 2.147374 2.469156 2.498277 3.048725 + H ( 8) 2.146091 1.089964 2.078868 2.495740 3.055256 2.487519 + H ( 9) 3.314797 2.047566 1.012586 4.164357 3.692347 3.519781 + H ( 10) 2.831145 2.046623 1.013115 3.793306 2.711402 3.228114 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760466 + H ( 9) 2.547717 2.269834 + H ( 10) 2.341283 2.904211 1.613118 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0867753058 3.49E-02 + 2 -134.9337329715 1.34E-02 + 3 -135.0985379756 4.04E-03 + 4 -135.1200957066 2.96E-03 + 5 -135.1515810706 2.79E-04 + 6 -135.1518582276 6.68E-05 + 7 -135.1518764151 1.39E-05 + 8 -135.1518772521 2.02E-06 + 9 -135.1518772692 7.96E-07 + 10 -135.1518772720 2.18E-07 + 11 -135.1518772722 3.26E-08 + 12 -135.1518772721 4.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 26.34 s + SCF energy in the final basis set = -135.1518772721 + Total energy in the final basis set = -135.1518772721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.299 2.314 2.324 2.443 2.443 2.469 2.539 + 2.581 2.629 2.663 2.777 2.801 2.820 2.835 2.854 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.414 3.428 3.436 3.475 3.491 + 3.501 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.787 3.808 3.827 3.862 3.887 3.897 3.944 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.311 4.327 4.361 + 4.400 4.418 4.499 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.215 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.492 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.937 6.087 6.123 6.748 11.904 12.934 13.420 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.310 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.009 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.299 2.314 2.324 2.443 2.443 2.469 2.539 + 2.581 2.629 2.663 2.777 2.801 2.820 2.835 2.854 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.414 3.428 3.436 3.475 3.491 + 3.501 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.787 3.808 3.827 3.862 3.887 3.897 3.944 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.311 4.327 4.361 + 4.400 4.418 4.499 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.215 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.492 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.937 6.087 6.123 6.748 11.904 12.934 13.420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309165 0.000000 + 2 C -0.125229 0.000000 + 3 N -0.417971 0.000000 + 4 H 0.094981 0.000000 + 5 H 0.100996 0.000000 + 6 H 0.115273 0.000000 + 7 H 0.089430 0.000000 + 8 H 0.109452 0.000000 + 9 H 0.171693 0.000000 + 10 H 0.170539 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6077 Y 1.1640 Z -0.2234 + Tot 1.3319 + Quadrupole Moments (Debye-Ang) + XX -18.9043 XY -0.4992 YY -23.3656 + XZ 0.3167 YZ 0.6969 ZZ -19.5263 + Octopole Moments (Debye-Ang^2) + XXX -14.4765 XXY 2.3173 XYY -0.4642 + YYY 10.2435 XXZ 0.3768 XYZ -0.7624 + YYZ -1.4786 XZZ -5.0623 YZZ 2.0032 + ZZZ -2.0135 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4044 XXXY -2.6311 XXYY -40.0435 + XYYY -10.2562 YYYY -65.8509 XXXZ 10.7336 + XXYZ -0.6486 XYYZ 5.8079 YYYZ -2.9456 + XXZZ -34.1341 XYZZ -1.7642 YYZZ -18.7419 + XZZZ 12.3085 YZZZ -1.5296 ZZZZ -45.7207 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002043 -0.0019317 0.0021512 -0.0000215 -0.0000417 0.0000062 + 2 -0.0001010 0.0012152 -0.0017111 0.0000071 -0.0000144 -0.0000060 + 3 -0.0000702 0.0026257 -0.0012581 -0.0000410 -0.0000148 -0.0000036 + 7 8 9 10 + 1 0.0009080 0.0001215 -0.0000140 -0.0013822 + 2 -0.0007248 -0.0000358 0.0000089 0.0013620 + 3 -0.0018678 -0.0000695 0.0000449 0.0006544 + Max gradient component = 2.626E-03 + RMS gradient = 1.006E-03 + Gradient time: CPU 5.98 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3076316562 -0.1898744764 -0.2797087866 + 2 C 0.0140685078 0.3760405367 0.2855825589 + 3 N -1.0654986176 -0.6059208202 0.1541633397 + 4 H 2.1287399506 0.5173622553 -0.1669460399 + 5 H 1.1956171867 -0.4106790054 -1.3421105047 + 6 H 1.5649589854 -1.1172688803 0.2283853178 + 7 H -0.2038006922 1.3257939419 -0.2161984819 + 8 H 0.1451175790 0.5924816316 1.3457717482 + 9 H -1.8305531220 -0.3671221733 0.7730312584 + 10 H -1.4522845807 -0.5724154771 -0.7816126692 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151877272 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015081 0.044786 0.057649 0.077375 0.083102 0.084001 + 0.093212 0.133490 0.159150 0.160050 0.160197 0.160749 + 0.164413 0.230189 0.329438 0.338064 0.343253 0.347600 + 0.348422 0.350073 0.355802 0.455707 0.464838 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000167 + Step Taken. Stepsize is 0.005025 + + Maximum Tolerance Cnvgd? + Gradient 0.000275 0.000300 YES + Displacement 0.002738 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004702 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0216301195 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520455 + N ( 3) 2.448333 1.465865 + H ( 4) 1.089553 2.166997 3.401646 + H ( 5) 1.090852 2.159578 2.718793 1.764351 + H ( 6) 1.088317 2.153028 2.680441 1.773645 1.761202 + H ( 7) 2.142360 1.095943 2.147378 2.470581 2.499964 3.049096 + H ( 8) 2.146236 1.090048 2.078884 2.496237 3.055505 2.487216 + H ( 9) 3.314541 2.047634 1.012603 4.164217 3.692599 3.518937 + H ( 10) 2.831983 2.046709 1.013156 3.794095 2.712793 3.228975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759664 + H ( 9) 2.546690 2.268773 + H ( 10) 2.340598 2.903701 1.612911 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17714 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865144658 3.49E-02 + 2 -134.9337209258 1.34E-02 + 3 -135.0985424772 4.04E-03 + 4 -135.1200955593 2.96E-03 + 5 -135.1515813459 2.80E-04 + 6 -135.1518591465 6.68E-05 + 7 -135.1518773702 1.39E-05 + 8 -135.1518782080 2.03E-06 + 9 -135.1518782253 7.98E-07 + 10 -135.1518782280 2.18E-07 + 11 -135.1518782283 3.26E-08 + 12 -135.1518782282 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.64 s + SCF energy in the final basis set = -135.1518782282 + Total energy in the final basis set = -135.1518782282 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309039 0.000000 + 2 C -0.125348 0.000000 + 3 N -0.418015 0.000000 + 4 H 0.094999 0.000000 + 5 H 0.101015 0.000000 + 6 H 0.115297 0.000000 + 7 H 0.089568 0.000000 + 8 H 0.109381 0.000000 + 9 H 0.171653 0.000000 + 10 H 0.170490 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6062 Y 1.1670 Z -0.2224 + Tot 1.3338 + Quadrupole Moments (Debye-Ang) + XX -18.9032 XY -0.5052 YY -23.3679 + XZ 0.3149 YZ 0.6952 ZZ -19.5267 + Octopole Moments (Debye-Ang^2) + XXX -14.4722 XXY 2.3261 XYY -0.4630 + YYY 10.2634 XXZ 0.3763 XYZ -0.7594 + YYZ -1.4701 XZZ -5.0649 YZZ 2.0051 + ZZZ -2.0027 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4350 XXXY -2.6474 XXYY -40.0568 + XYYY -10.2752 YYYY -65.8689 XXXZ 10.7363 + XXYZ -0.6507 XYYZ 5.8026 YYYZ -2.9447 + XXZZ -34.1333 XYZZ -1.7707 YYZZ -18.7418 + XZZZ 12.2990 YZZZ -1.5298 ZZZZ -45.7085 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000754 -0.0014225 0.0019471 -0.0000090 -0.0000257 -0.0000075 + 2 -0.0000640 0.0012529 -0.0019128 -0.0000050 -0.0000239 0.0000014 + 3 -0.0000186 0.0023305 -0.0011963 -0.0000417 -0.0000057 0.0000061 + 7 8 9 10 + 1 0.0008006 0.0000280 -0.0000059 -0.0013804 + 2 -0.0007034 0.0000251 0.0000374 0.0013923 + 3 -0.0017158 -0.0000381 0.0000357 0.0006438 + Max gradient component = 2.331E-03 + RMS gradient = 9.356E-04 + Gradient time: CPU 6.01 s wall 6.54 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151878228 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 40.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014761 0.042417 0.054161 0.077360 0.082925 0.083963 + 0.095989 0.133555 0.158244 0.159713 0.160067 0.160375 + 0.164435 0.230967 0.325465 0.336017 0.343189 0.347600 + 0.348295 0.349616 0.351925 0.455660 0.462748 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001559 + + Maximum Tolerance Cnvgd? + Gradient 0.000048 0.000300 YES + Displacement 0.000929 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520455 + N ( 3) 2.448333 1.465865 + H ( 4) 1.089553 2.166997 3.401646 + H ( 5) 1.090852 2.159578 2.718793 1.764351 + H ( 6) 1.088317 2.153028 2.680441 1.773645 1.761202 + H ( 7) 2.142360 1.095943 2.147378 2.470581 2.499964 3.049096 + H ( 8) 2.146236 1.090048 2.078884 2.496237 3.055505 2.487216 + H ( 9) 3.314541 2.047634 1.012603 4.164217 3.692599 3.518937 + H ( 10) 2.831983 2.046709 1.013156 3.794095 2.712793 3.228975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759664 + H ( 9) 2.546690 2.268773 + H ( 10) 2.340598 2.903701 1.612911 + + Final energy is -135.151878228157 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090048 +H 1 1.095943 2 107.214938 +N 1 1.465865 2 107.948334 3 122.166772 0 +H 4 1.012603 1 110.068448 2 -42.605915 0 +H 4 1.013156 1 109.956252 2 -158.458442 0 +C 1 1.520455 2 109.497436 3 -117.940205 0 +H 7 1.088317 1 110.136492 2 -61.049533 0 +H 7 1.089553 1 111.178130 2 59.946431 0 +H 7 1.090852 1 110.506209 2 179.903232 0 +$end + +PES scan, value: 40.0000 energy: -135.1518782282 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520455 + N ( 3) 2.448333 1.465865 + H ( 4) 1.089553 2.166997 3.401646 + H ( 5) 1.090852 2.159578 2.718793 1.764351 + H ( 6) 1.088317 2.153028 2.680441 1.773645 1.761202 + H ( 7) 2.142360 1.095943 2.147378 2.470581 2.499964 3.049096 + H ( 8) 2.146236 1.090048 2.078884 2.496237 3.055505 2.487216 + H ( 9) 3.314541 2.047634 1.012603 4.164217 3.692599 3.518937 + H ( 10) 2.831983 2.046709 1.013156 3.794095 2.712793 3.228975 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.759664 + H ( 9) 2.546690 2.268773 + H ( 10) 2.340598 2.903701 1.612911 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0865144655 3.49E-02 + 2 -134.9337209255 1.34E-02 + 3 -135.0985424769 4.04E-03 + 4 -135.1200955590 2.96E-03 + 5 -135.1515813457 2.80E-04 + 6 -135.1518591462 6.68E-05 + 7 -135.1518773699 1.39E-05 + 8 -135.1518782078 2.03E-06 + 9 -135.1518782250 7.98E-07 + 10 -135.1518782277 2.18E-07 + 11 -135.1518782280 3.26E-08 + 12 -135.1518782279 5.00E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.91 s wall 24.95 s + SCF energy in the final basis set = -135.1518782279 + Total energy in the final basis set = -135.1518782279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.517 -0.984 -0.823 -0.684 -0.562 -0.532 + -0.483 -0.430 -0.426 -0.399 -0.306 + -- Virtual -- + 0.066 0.103 0.109 0.129 0.150 0.169 0.172 0.225 + 0.245 0.296 0.309 0.350 0.371 0.374 0.442 0.460 + 0.483 0.500 0.507 0.510 0.524 0.539 0.546 0.580 + 0.588 0.617 0.639 0.677 0.744 0.786 0.850 0.864 + 0.892 0.951 0.970 1.010 1.018 1.042 1.093 1.124 + 1.131 1.154 1.180 1.196 1.203 1.217 1.253 1.284 + 1.324 1.325 1.374 1.405 1.415 1.424 1.467 1.525 + 1.553 1.578 1.606 1.655 1.676 1.723 1.815 1.867 + 2.234 2.298 2.314 2.324 2.443 2.443 2.470 2.539 + 2.580 2.629 2.663 2.777 2.801 2.819 2.835 2.853 + 2.891 2.913 2.957 2.978 2.993 3.025 3.049 3.082 + 3.099 3.114 3.148 3.161 3.204 3.256 3.297 3.308 + 3.312 3.326 3.389 3.415 3.428 3.436 3.475 3.491 + 3.500 3.524 3.539 3.599 3.622 3.674 3.720 3.762 + 3.765 3.786 3.808 3.826 3.863 3.887 3.897 3.945 + 3.962 3.975 3.992 4.011 4.036 4.067 4.078 4.112 + 4.150 4.184 4.216 4.246 4.277 4.310 4.326 4.361 + 4.400 4.418 4.498 4.635 4.689 4.769 4.789 4.817 + 4.825 4.867 4.917 4.957 4.998 5.027 5.065 5.140 + 5.214 5.279 5.294 5.303 5.342 5.384 5.392 5.450 + 5.493 5.546 5.642 5.717 5.799 5.817 5.857 5.890 + 5.936 6.087 6.122 6.748 11.902 12.930 13.422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.309039 0.000000 + 2 C -0.125348 0.000000 + 3 N -0.418015 0.000000 + 4 H 0.094999 0.000000 + 5 H 0.101015 0.000000 + 6 H 0.115297 0.000000 + 7 H 0.089568 0.000000 + 8 H 0.109381 0.000000 + 9 H 0.171653 0.000000 + 10 H 0.170490 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.6062 Y 1.1670 Z -0.2224 + Tot 1.3338 + Quadrupole Moments (Debye-Ang) + XX -18.9032 XY -0.5052 YY -23.3679 + XZ 0.3149 YZ 0.6952 ZZ -19.5267 + Octopole Moments (Debye-Ang^2) + XXX -14.4722 XXY 2.3261 XYY -0.4630 + YYY 10.2634 XXZ 0.3763 XYZ -0.7594 + YYZ -1.4701 XZZ -5.0649 YZZ 2.0051 + ZZZ -2.0027 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.4350 XXXY -2.6474 XXYY -40.0568 + XYYY -10.2752 YYYY -65.8689 XXXZ 10.7363 + XXYZ -0.6507 XYYZ 5.8026 YYYZ -2.9447 + XXZZ -34.1333 XYZZ -1.7707 YYZZ -18.7418 + XZZZ 12.2990 YZZZ -1.5298 ZZZZ -45.7085 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000754 -0.0014225 0.0019471 -0.0000090 -0.0000257 -0.0000075 + 2 -0.0000640 0.0012529 -0.0019128 -0.0000050 -0.0000239 0.0000014 + 3 -0.0000186 0.0023305 -0.0011963 -0.0000417 -0.0000057 0.0000061 + 7 8 9 10 + 1 0.0008006 0.0000280 -0.0000059 -0.0013804 + 2 -0.0007034 0.0000251 0.0000374 0.0013923 + 3 -0.0017158 -0.0000381 0.0000357 0.0006438 + Max gradient component = 2.331E-03 + RMS gradient = 9.356E-04 + Gradient time: CPU 5.88 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3078435701 -0.1898279496 -0.2798082990 + 2 C 0.0145311257 0.3759501948 0.2850105503 + 3 N -1.0654814220 -0.6064631637 0.1538711509 + 4 H 2.1291443876 0.5171869954 -0.1670257622 + 5 H 1.1963120784 -0.4112027038 -1.3421222749 + 6 H 1.5648171888 -1.1170282820 0.2288162625 + 7 H -0.2048224147 1.3258969421 -0.2155663938 + 8 H 0.1446564083 0.5925650355 1.3453643365 + 9 H -1.8299138748 -0.3672400963 0.7733708755 + 10 H -1.4530901942 -0.5714394396 -0.7815527052 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151878228 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 40.000 50.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056963 0.073316 0.081172 0.082975 + 0.083943 0.100449 0.133013 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218805 0.303228 0.341347 0.347144 + 0.348071 0.348644 0.350078 0.362397 0.454482 0.455395 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01503939 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01497950 + Step Taken. Stepsize is 0.171953 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185859 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3193426662 -0.1938848356 -0.2869389890 + 2 C 0.0244131458 0.3761041595 0.2695917816 + 3 N -1.0810723315 -0.5802462887 0.1594060321 + 4 H 2.1436178755 0.5078336692 -0.1632796117 + 5 H 1.2159431828 -0.4091789728 -1.3513228202 + 6 H 1.5666734417 -1.1251491619 0.2190526610 + 7 H -0.2399027737 1.3431272469 -0.1732316505 + 8 H 0.1381730622 0.5911654096 1.3321716049 + 9 H -1.8427084026 -0.3398025939 0.7818488836 + 10 H -1.4404830132 -0.6215710993 -0.7869401512 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8467251930 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520347 + N ( 3) 2.471941 1.465894 + H ( 4) 1.089555 2.166970 3.418577 + H ( 5) 1.090851 2.159578 2.754605 1.764352 + H ( 6) 1.088326 2.152878 2.703892 1.773605 1.761166 + H ( 7) 2.192392 1.095942 2.125460 2.525665 2.564754 3.083828 + H ( 8) 2.152437 1.090077 2.057704 2.503024 3.059971 2.495072 + H ( 9) 3.340983 2.064237 1.012590 4.183605 3.729690 3.543641 + H ( 10) 2.837174 2.063380 1.013141 3.809237 2.724011 3.210701 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724711 + H ( 9) 2.512651 2.256867 + H ( 10) 2.382870 2.907494 1.643861 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2577 shell pairs + There are 17683 function pairs ( 22148 Cartesian) + Smallest overlap matrix eigenvalue = 8.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0805881241 3.48E-02 + 2 -134.9339499274 1.34E-02 + 3 -135.0985038903 4.03E-03 + 4 -135.1198200573 2.95E-03 + 5 -135.1510704740 2.75E-04 + 6 -135.1513387432 6.57E-05 + 7 -135.1513563883 1.36E-05 + 8 -135.1513571871 2.13E-06 + 9 -135.1513572053 8.54E-07 + 10 -135.1513572084 2.07E-07 + 11 -135.1513572087 3.10E-08 + 12 -135.1513572086 4.61E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.35 s + SCF energy in the final basis set = -135.1513572086 + Total energy in the final basis set = -135.1513572086 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.980 -0.823 -0.686 -0.562 -0.529 + -0.485 -0.434 -0.428 -0.398 -0.300 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.225 + 0.246 0.296 0.307 0.348 0.370 0.378 0.442 0.459 + 0.483 0.498 0.507 0.513 0.526 0.537 0.549 0.583 + 0.588 0.622 0.639 0.676 0.752 0.781 0.845 0.858 + 0.893 0.949 0.969 1.013 1.022 1.038 1.088 1.121 + 1.130 1.152 1.176 1.202 1.204 1.211 1.258 1.279 + 1.327 1.333 1.374 1.407 1.414 1.425 1.463 1.526 + 1.556 1.579 1.605 1.660 1.679 1.721 1.821 1.862 + 2.235 2.289 2.315 2.324 2.428 2.441 2.487 2.537 + 2.568 2.632 2.668 2.766 2.804 2.814 2.831 2.853 + 2.887 2.919 2.956 2.972 2.991 3.029 3.057 3.083 + 3.086 3.113 3.141 3.166 3.210 3.266 3.287 3.300 + 3.313 3.319 3.392 3.416 3.424 3.439 3.478 3.494 + 3.510 3.527 3.536 3.600 3.607 3.674 3.731 3.754 + 3.763 3.769 3.800 3.822 3.866 3.894 3.908 3.948 + 3.961 3.981 3.995 4.021 4.037 4.068 4.093 4.113 + 4.154 4.179 4.212 4.239 4.282 4.305 4.327 4.345 + 4.377 4.415 4.486 4.636 4.686 4.761 4.779 4.813 + 4.832 4.894 4.913 4.951 5.005 5.030 5.063 5.137 + 5.217 5.280 5.284 5.301 5.332 5.365 5.387 5.437 + 5.489 5.514 5.659 5.729 5.795 5.811 5.862 5.886 + 5.963 6.089 6.130 6.720 11.935 12.911 13.409 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.519 -0.980 -0.823 -0.686 -0.562 -0.529 + -0.485 -0.434 -0.428 -0.398 -0.300 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.225 + 0.246 0.296 0.307 0.348 0.370 0.378 0.442 0.459 + 0.483 0.498 0.507 0.513 0.526 0.537 0.549 0.583 + 0.588 0.622 0.639 0.676 0.752 0.781 0.845 0.858 + 0.893 0.949 0.969 1.013 1.022 1.038 1.088 1.121 + 1.130 1.152 1.176 1.202 1.204 1.211 1.258 1.279 + 1.327 1.333 1.374 1.407 1.414 1.425 1.463 1.526 + 1.556 1.579 1.605 1.660 1.679 1.721 1.821 1.862 + 2.235 2.289 2.315 2.324 2.428 2.441 2.487 2.537 + 2.568 2.632 2.668 2.766 2.804 2.814 2.831 2.853 + 2.887 2.919 2.956 2.972 2.991 3.029 3.057 3.083 + 3.086 3.113 3.141 3.166 3.210 3.266 3.287 3.300 + 3.313 3.319 3.392 3.416 3.424 3.439 3.478 3.494 + 3.510 3.527 3.536 3.600 3.607 3.674 3.731 3.754 + 3.763 3.769 3.800 3.822 3.866 3.894 3.908 3.948 + 3.961 3.981 3.995 4.021 4.037 4.068 4.093 4.113 + 4.154 4.179 4.212 4.239 4.282 4.305 4.327 4.345 + 4.377 4.415 4.486 4.636 4.686 4.761 4.779 4.813 + 4.832 4.894 4.913 4.951 5.005 5.030 5.063 5.137 + 5.217 5.280 5.284 5.301 5.332 5.365 5.387 5.437 + 5.489 5.514 5.659 5.729 5.795 5.811 5.862 5.886 + 5.963 6.089 6.130 6.720 11.935 12.911 13.409 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.310891 0.000000 + 2 C -0.118312 0.000000 + 3 N -0.434634 0.000000 + 4 H 0.097059 0.000000 + 5 H 0.100968 0.000000 + 6 H 0.116897 0.000000 + 7 H 0.089981 0.000000 + 8 H 0.106759 0.000000 + 9 H 0.177027 0.000000 + 10 H 0.175146 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5414 Y 1.0655 Z -0.2447 + Tot 1.2199 + Quadrupole Moments (Debye-Ang) + XX -18.8480 XY -0.4950 YY -23.1796 + XZ 0.2508 YZ 0.8912 ZZ -19.5688 + Octopole Moments (Debye-Ang^2) + XXX -14.1471 XXY 2.1522 XYY -0.6693 + YYY 9.6863 XXZ 0.5849 XYZ -0.9594 + YYZ -1.4565 XZZ -5.1566 YZZ 1.8107 + ZZZ -1.9209 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.4016 XXXY -1.9914 XXYY -40.1214 + XYYY -9.7456 YYYY -64.6973 XXXZ 10.7899 + XXYZ -0.4829 XYYZ 6.1490 YYYZ -2.8566 + XXZZ -34.4012 XYZZ -1.5580 YYZZ -18.6260 + XZZZ 12.6008 YZZZ -1.5984 ZZZZ -45.6853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034528 0.0091764 -0.0038601 0.0004619 -0.0003914 0.0005857 + 2 -0.0020166 -0.0025059 0.0045348 -0.0000279 0.0000038 -0.0002375 + 3 0.0019282 -0.0065953 -0.0000953 -0.0000432 0.0001406 -0.0003107 + 7 8 9 10 + 1 -0.0057658 -0.0031332 -0.0007759 0.0002495 + 2 0.0000996 0.0018422 -0.0010911 -0.0006013 + 3 0.0046112 -0.0012844 0.0034247 -0.0017758 + Max gradient component = 9.176E-03 + RMS gradient = 3.036E-03 + Gradient time: CPU 6.02 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3193426662 -0.1938848356 -0.2869389890 + 2 C 0.0244131458 0.3761041595 0.2695917816 + 3 N -1.0810723315 -0.5802462887 0.1594060321 + 4 H 2.1436178755 0.5078336692 -0.1632796117 + 5 H 1.2159431828 -0.4091789728 -1.3513228202 + 6 H 1.5666734417 -1.1251491619 0.2190526610 + 7 H -0.2399027737 1.3431272469 -0.1732316505 + 8 H 0.1381730622 0.5911654096 1.3321716049 + 9 H -1.8427084026 -0.3398025939 0.7818488836 + 10 H -1.4404830132 -0.6215710993 -0.7869401512 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151357209 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 49.852 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.963223 0.045001 0.061979 0.073641 0.082329 0.083009 + 0.083952 0.115756 0.142069 0.159999 0.161680 0.227178 + 0.310031 0.341418 0.347149 0.348548 0.349008 0.350118 + 0.363513 0.454721 0.459302 1.042917 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00078673 + Step Taken. Stepsize is 0.077585 + + Maximum Tolerance Cnvgd? + Gradient 0.005796 0.000300 NO + Displacement 0.031873 0.001200 NO + Energy change 0.000521 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.102634 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3068456366 -0.1910093022 -0.2874999000 + 2 C 0.0217501451 0.3807855150 0.2778094156 + 3 N -1.0742703097 -0.5838454514 0.1632519177 + 4 H 2.1336326597 0.5074389749 -0.1651794535 + 5 H 1.1991369222 -0.4033422034 -1.3521875467 + 6 H 1.5501686887 -1.1241021340 0.2166251193 + 7 H -0.2171904390 1.3504667552 -0.1744897915 + 8 H 0.1479519846 0.5927305045 1.3409256559 + 9 H -1.8460381755 -0.3379807743 0.7677222827 + 10 H -1.4179902596 -0.6427443516 -0.7866199590 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0263401637 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515914 + N ( 3) 2.455038 1.464547 + H ( 4) 1.089206 2.161557 3.404322 + H ( 5) 1.090984 2.158237 2.738160 1.764027 + H ( 6) 1.088122 2.145808 2.680001 1.774297 1.761786 + H ( 7) 2.170623 1.096334 2.142480 2.497429 2.543384 3.065945 + H ( 8) 2.146870 1.091359 2.065205 2.493703 3.057778 2.485514 + H ( 9) 3.328028 2.060406 1.010673 4.174065 3.710981 3.529294 + H ( 10) 2.806763 2.062396 1.011864 3.784592 2.688221 3.169885 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733199 + H ( 9) 2.528194 2.273935 + H ( 10) 2.406141 2.916337 1.640758 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17684 function pairs ( 22149 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0900550685 3.49E-02 + 2 -134.9348733382 1.34E-02 + 3 -135.0989223101 4.03E-03 + 4 -135.1203276529 2.95E-03 + 5 -135.1516348713 2.73E-04 + 6 -135.1518987101 6.57E-05 + 7 -135.1519163585 1.36E-05 + 8 -135.1519171552 2.07E-06 + 9 -135.1519171728 8.12E-07 + 10 -135.1519171757 2.12E-07 + 11 -135.1519171759 3.16E-08 + 12 -135.1519171758 4.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 26.88 s + SCF energy in the final basis set = -135.1519171758 + Total energy in the final basis set = -135.1519171758 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.981 -0.823 -0.685 -0.563 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.301 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.226 + 0.246 0.296 0.308 0.349 0.371 0.378 0.442 0.461 + 0.481 0.498 0.507 0.514 0.525 0.538 0.549 0.583 + 0.588 0.621 0.640 0.680 0.755 0.779 0.847 0.859 + 0.892 0.951 0.969 1.012 1.021 1.037 1.090 1.123 + 1.131 1.155 1.178 1.203 1.205 1.210 1.256 1.277 + 1.326 1.332 1.375 1.407 1.416 1.424 1.465 1.526 + 1.556 1.577 1.606 1.663 1.678 1.722 1.822 1.867 + 2.235 2.293 2.315 2.326 2.433 2.444 2.485 2.542 + 2.569 2.634 2.668 2.769 2.804 2.816 2.833 2.854 + 2.888 2.920 2.957 2.975 2.992 3.028 3.058 3.082 + 3.087 3.113 3.141 3.164 3.209 3.266 3.288 3.306 + 3.317 3.323 3.392 3.415 3.426 3.438 3.478 3.489 + 3.514 3.527 3.538 3.606 3.615 3.674 3.732 3.761 + 3.764 3.776 3.806 3.819 3.862 3.896 3.910 3.944 + 3.962 3.981 3.994 4.019 4.033 4.069 4.098 4.116 + 4.157 4.180 4.213 4.244 4.285 4.310 4.333 4.348 + 4.382 4.418 4.490 4.631 4.686 4.763 4.785 4.816 + 4.830 4.886 4.915 4.952 5.002 5.034 5.059 5.135 + 5.219 5.282 5.289 5.304 5.338 5.375 5.392 5.448 + 5.489 5.522 5.663 5.731 5.799 5.813 5.865 5.891 + 5.965 6.096 6.129 6.725 11.973 12.940 13.445 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.981 -0.823 -0.685 -0.563 -0.531 + -0.486 -0.431 -0.427 -0.399 -0.301 + -- Virtual -- + 0.067 0.103 0.110 0.129 0.150 0.169 0.170 0.226 + 0.246 0.296 0.308 0.349 0.371 0.378 0.442 0.461 + 0.481 0.498 0.507 0.514 0.525 0.538 0.549 0.583 + 0.588 0.621 0.640 0.680 0.755 0.779 0.847 0.859 + 0.892 0.951 0.969 1.012 1.021 1.037 1.090 1.123 + 1.131 1.155 1.178 1.203 1.205 1.210 1.256 1.277 + 1.326 1.332 1.375 1.407 1.416 1.424 1.465 1.526 + 1.556 1.577 1.606 1.663 1.678 1.722 1.822 1.867 + 2.235 2.293 2.315 2.326 2.433 2.444 2.485 2.542 + 2.569 2.634 2.668 2.769 2.804 2.816 2.833 2.854 + 2.888 2.920 2.957 2.975 2.992 3.028 3.058 3.082 + 3.087 3.113 3.141 3.164 3.209 3.266 3.288 3.306 + 3.317 3.323 3.392 3.415 3.426 3.438 3.478 3.489 + 3.514 3.527 3.538 3.606 3.615 3.674 3.732 3.761 + 3.764 3.776 3.806 3.819 3.862 3.896 3.910 3.944 + 3.962 3.981 3.994 4.019 4.033 4.069 4.098 4.116 + 4.157 4.180 4.213 4.244 4.285 4.310 4.333 4.348 + 4.382 4.418 4.490 4.631 4.686 4.763 4.785 4.816 + 4.830 4.886 4.915 4.952 5.002 5.034 5.059 5.135 + 5.219 5.282 5.289 5.304 5.338 5.375 5.392 5.448 + 5.489 5.522 5.663 5.731 5.799 5.813 5.865 5.891 + 5.965 6.096 6.129 6.725 11.973 12.940 13.445 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.312824 0.000000 + 2 C -0.116368 0.000000 + 3 N -0.431873 0.000000 + 4 H 0.096404 0.000000 + 5 H 0.100969 0.000000 + 6 H 0.116742 0.000000 + 7 H 0.088634 0.000000 + 8 H 0.107315 0.000000 + 9 H 0.176212 0.000000 + 10 H 0.174790 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5526 Y 1.0500 Z -0.2704 + Tot 1.2169 + Quadrupole Moments (Debye-Ang) + XX -18.9013 XY -0.4150 YY -23.1417 + XZ 0.2803 YZ 0.9396 ZZ -19.5935 + Octopole Moments (Debye-Ang^2) + XXX -14.1503 XXY 2.1058 XYY -0.6894 + YYY 9.5818 XXZ 0.5522 XYZ -1.0142 + YYZ -1.5946 XZZ -5.0252 YZZ 1.8129 + ZZZ -2.0982 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.2328 XXXY -2.1708 XXYY -39.7688 + XYYY -9.7838 YYYY -65.0260 XXXZ 10.6653 + XXYZ -0.4234 XYYZ 6.1969 YYYZ -2.8545 + XXZZ -34.1945 XYZZ -1.6248 YYZZ -18.7232 + XZZZ 12.6718 YZZZ -1.5902 ZZZZ -45.9409 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004235 0.0066068 -0.0038046 -0.0000946 -0.0001359 -0.0000645 + 2 -0.0007928 -0.0020783 0.0024907 0.0000425 -0.0000479 0.0000234 + 3 0.0014696 -0.0048297 -0.0012266 0.0000780 0.0000676 -0.0000119 + 7 8 9 10 + 1 -0.0023432 -0.0017310 0.0008118 0.0003317 + 2 0.0005446 0.0018235 -0.0013256 -0.0006802 + 3 0.0030925 -0.0003762 0.0022955 -0.0005589 + Max gradient component = 6.607E-03 + RMS gradient = 2.057E-03 + Gradient time: CPU 5.98 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3068456366 -0.1910093022 -0.2874999000 + 2 C 0.0217501451 0.3807855150 0.2778094156 + 3 N -1.0742703097 -0.5838454514 0.1632519177 + 4 H 2.1336326597 0.5074389749 -0.1651794535 + 5 H 1.1991369222 -0.4033422034 -1.3521875467 + 6 H 1.5501686887 -1.1241021340 0.2166251193 + 7 H -0.2171904390 1.3504667552 -0.1744897915 + 8 H 0.1479519846 0.5927305045 1.3409256559 + 9 H -1.8460381755 -0.3379807743 0.7677222827 + 10 H -1.4179902596 -0.6427443516 -0.7866199590 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151917176 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952293 0.033824 0.045003 0.073098 0.080173 0.083084 + 0.083953 0.105120 0.133086 0.159947 0.160000 0.164683 + 0.231536 0.331655 0.341260 0.347135 0.348496 0.349780 + 0.351189 0.366292 0.454567 0.464906 1.059415 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00066406 + Step Taken. Stepsize is 0.135108 + + Maximum Tolerance Cnvgd? + Gradient 0.002503 0.000300 NO + Displacement 0.065080 0.001200 NO + Energy change -0.000560 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.140050 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2953386290 -0.1876196151 -0.2877708143 + 2 C 0.0154071821 0.3817733418 0.2945707223 + 3 N -1.0689215812 -0.5885230436 0.1756764564 + 4 H 2.1245843070 0.5094518295 -0.1735661681 + 5 H 1.1761467813 -0.3949605421 -1.3524368489 + 6 H 1.5458502406 -1.1231603837 0.2084670671 + 7 H -0.1972523185 1.3480380180 -0.1795466203 + 8 H 0.1581882412 0.5878847173 1.3573067078 + 9 H -1.8621055843 -0.3189445034 0.7396920300 + 10 H -1.3832390441 -0.6655422859 -0.7820347913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1727161040 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517088 + N ( 3) 2.442383 1.459925 + H ( 4) 1.089312 2.164274 3.394996 + H ( 5) 1.091197 2.159460 2.722669 1.762734 + H ( 6) 1.088230 2.148138 2.669072 1.773783 1.761640 + H ( 7) 2.144245 1.097123 2.153198 2.468641 2.509968 3.048899 + H ( 8) 2.144947 1.091914 2.070262 2.493278 3.056949 2.484575 + H ( 9) 3.323008 2.052850 1.009914 4.173006 3.689683 3.541628 + H ( 10) 2.765409 2.052355 1.010910 3.749089 2.636101 3.125711 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751025 + H ( 9) 2.528946 2.298994 + H ( 10) 2.413309 2.919565 1.632512 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17685 function pairs ( 22150 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0972969784 3.50E-02 + 2 -134.9352372708 1.34E-02 + 3 -135.0991920314 4.03E-03 + 4 -135.1207333654 2.95E-03 + 5 -135.1520488052 2.71E-04 + 6 -135.1523092691 6.56E-05 + 7 -135.1523268074 1.36E-05 + 8 -135.1523276022 2.02E-06 + 9 -135.1523276194 7.70E-07 + 10 -135.1523276219 2.17E-07 + 11 -135.1523276222 3.21E-08 + 12 -135.1523276220 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.17 s + SCF energy in the final basis set = -135.1523276220 + Total energy in the final basis set = -135.1523276220 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.984 -0.823 -0.685 -0.563 -0.533 + -0.487 -0.428 -0.427 -0.401 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.225 + 0.246 0.296 0.309 0.349 0.372 0.378 0.442 0.462 + 0.479 0.498 0.507 0.516 0.523 0.538 0.548 0.583 + 0.587 0.619 0.640 0.684 0.759 0.776 0.848 0.859 + 0.891 0.949 0.970 1.011 1.018 1.038 1.094 1.121 + 1.131 1.157 1.179 1.202 1.204 1.211 1.253 1.277 + 1.325 1.332 1.376 1.403 1.416 1.423 1.469 1.527 + 1.555 1.574 1.607 1.667 1.676 1.725 1.821 1.871 + 2.234 2.296 2.318 2.331 2.435 2.443 2.480 2.541 + 2.573 2.633 2.667 2.771 2.803 2.820 2.835 2.856 + 2.890 2.918 2.958 2.977 2.988 3.024 3.061 3.078 + 3.092 3.111 3.142 3.160 3.207 3.263 3.291 3.313 + 3.318 3.333 3.389 3.413 3.428 3.437 3.474 3.485 + 3.514 3.526 3.536 3.611 3.626 3.671 3.731 3.763 + 3.768 3.782 3.810 3.817 3.855 3.895 3.910 3.938 + 3.960 3.976 3.993 4.013 4.031 4.072 4.099 4.116 + 4.159 4.181 4.213 4.252 4.284 4.313 4.342 4.349 + 4.397 4.417 4.498 4.631 4.689 4.762 4.790 4.822 + 4.823 4.872 4.915 4.957 4.999 5.036 5.052 5.134 + 5.217 5.279 5.294 5.307 5.341 5.386 5.391 5.459 + 5.489 5.532 5.662 5.733 5.802 5.814 5.864 5.894 + 5.966 6.099 6.131 6.734 12.021 12.981 13.442 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.518 -0.984 -0.823 -0.685 -0.563 -0.533 + -0.487 -0.428 -0.427 -0.401 -0.303 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.225 + 0.246 0.296 0.309 0.349 0.372 0.378 0.442 0.462 + 0.479 0.498 0.507 0.516 0.523 0.538 0.548 0.583 + 0.587 0.619 0.640 0.684 0.759 0.776 0.848 0.859 + 0.891 0.949 0.970 1.011 1.018 1.038 1.094 1.121 + 1.131 1.157 1.179 1.202 1.204 1.211 1.253 1.277 + 1.325 1.332 1.376 1.403 1.416 1.423 1.469 1.527 + 1.555 1.574 1.607 1.667 1.676 1.725 1.821 1.871 + 2.234 2.296 2.318 2.331 2.435 2.443 2.480 2.541 + 2.573 2.633 2.667 2.771 2.803 2.820 2.835 2.856 + 2.890 2.918 2.958 2.977 2.988 3.024 3.061 3.078 + 3.092 3.111 3.142 3.160 3.207 3.263 3.291 3.313 + 3.318 3.333 3.389 3.413 3.428 3.437 3.474 3.485 + 3.514 3.526 3.536 3.611 3.626 3.671 3.731 3.763 + 3.768 3.782 3.810 3.817 3.855 3.895 3.910 3.938 + 3.960 3.976 3.993 4.013 4.031 4.072 4.099 4.116 + 4.159 4.181 4.213 4.252 4.284 4.313 4.342 4.349 + 4.397 4.417 4.498 4.631 4.689 4.762 4.790 4.822 + 4.823 4.872 4.915 4.957 4.999 5.036 5.052 5.134 + 5.217 5.279 5.294 5.307 5.341 5.386 5.391 5.459 + 5.489 5.532 5.662 5.733 5.802 5.814 5.864 5.894 + 5.966 6.099 6.131 6.734 12.021 12.981 13.442 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.317072 0.000000 + 2 C -0.114420 0.000000 + 3 N -0.425444 0.000000 + 4 H 0.096586 0.000000 + 5 H 0.100972 0.000000 + 6 H 0.116757 0.000000 + 7 H 0.086607 0.000000 + 8 H 0.108602 0.000000 + 9 H 0.174538 0.000000 + 10 H 0.172874 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5547 Y 1.0517 Z -0.3306 + Tot 1.2341 + Quadrupole Moments (Debye-Ang) + XX -18.9250 XY -0.4089 YY -23.1431 + XZ 0.3427 YZ 1.0209 ZZ -19.6721 + Octopole Moments (Debye-Ang^2) + XXX -14.1118 XXY 2.2173 XYY -0.6237 + YYY 9.5010 XXZ 0.4186 XYZ -1.1357 + YYZ -1.8879 XZZ -4.7841 YZZ 1.9026 + ZZZ -2.5131 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.9854 XXXY -2.5867 XXYY -39.5281 + XYYY -9.8096 YYYY -65.2218 XXXZ 10.6760 + XXYZ -0.2880 XYYZ 6.3682 YYYZ -2.7716 + XXZZ -34.2817 XYZZ -1.7549 YYZZ -18.8850 + XZZZ 13.0285 YZZZ -1.5028 ZZZZ -46.4971 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009464 -0.0002900 -0.0011858 0.0000091 0.0001470 -0.0002542 + 2 0.0004994 -0.0018580 0.0015204 -0.0000179 -0.0000848 0.0001165 + 3 0.0003548 -0.0008616 -0.0020089 -0.0000622 0.0000164 0.0000792 + 7 8 9 10 + 1 0.0010714 -0.0002735 0.0014083 0.0003142 + 2 0.0003177 0.0008268 -0.0012243 -0.0000957 + 3 -0.0000156 0.0004540 0.0011563 0.0008875 + Max gradient component = 2.009E-03 + RMS gradient = 8.436E-04 + Gradient time: CPU 6.03 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2953386290 -0.1876196151 -0.2877708143 + 2 C 0.0154071821 0.3817733418 0.2945707223 + 3 N -1.0689215812 -0.5885230436 0.1756764564 + 4 H 2.1245843070 0.5094518295 -0.1735661681 + 5 H 1.1761467813 -0.3949605421 -1.3524368489 + 6 H 1.5458502406 -1.1231603837 0.2084670671 + 7 H -0.1972523185 1.3480380180 -0.1795466203 + 8 H 0.1581882412 0.5878847173 1.3573067078 + 9 H -1.8621055843 -0.3189445034 0.7396920300 + 10 H -1.3832390441 -0.6655422859 -0.7820347913 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152327622 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939347 0.021327 0.045002 0.073723 0.081163 0.083083 + 0.083962 0.112653 0.139893 0.159994 0.160000 0.160651 + 0.165953 0.233439 0.334636 0.341385 0.347129 0.348676 + 0.349967 0.356553 0.367151 0.455253 0.471948 1.082981 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000054 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00014899 + Step Taken. Stepsize is 0.076104 + + Maximum Tolerance Cnvgd? + Gradient 0.001275 0.000300 NO + Displacement 0.040630 0.001200 NO + Energy change -0.000410 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.072148 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2929537176 -0.1872934786 -0.2875244989 + 2 C 0.0140396592 0.3806493331 0.3036097207 + 3 N -1.0672588046 -0.5926803040 0.1831335574 + 4 H 2.1211617718 0.5117874036 -0.1788534657 + 5 H 1.1652778910 -0.3925240434 -1.3517880623 + 6 H 1.5509759776 -1.1233432319 0.2042845668 + 7 H -0.1971932325 1.3426550396 -0.1798346506 + 8 H 0.1642836174 0.5845580879 1.3650127808 + 9 H -1.8716885948 -0.3028852572 0.7217892585 + 10 H -1.3685551496 -0.6725260162 -0.7794714662 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1763497811 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519085 + N ( 3) 2.440586 1.459826 + H ( 4) 1.089244 2.165625 3.393657 + H ( 5) 1.091365 2.159511 2.716665 1.762745 + H ( 6) 1.088412 2.152680 2.671555 1.773572 1.761880 + H ( 7) 2.138429 1.097175 2.152738 2.462745 2.498129 3.047095 + H ( 8) 2.144885 1.091205 2.073506 2.493630 3.055763 2.487395 + H ( 9) 3.323708 2.048918 1.010563 4.173452 3.678440 3.557470 + H ( 10) 2.749744 2.047880 1.011812 3.733827 2.612711 3.113627 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.758388 + H ( 9) 2.514888 2.312245 + H ( 10) 2.406784 2.920388 1.625903 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.33E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0959278210 3.50E-02 + 2 -134.9350019472 1.34E-02 + 3 -135.0992465409 4.03E-03 + 4 -135.1208097890 2.96E-03 + 5 -135.1521479389 2.73E-04 + 6 -135.1524122889 6.57E-05 + 7 -135.1524298858 1.36E-05 + 8 -135.1524306821 2.02E-06 + 9 -135.1524306992 7.62E-07 + 10 -135.1524307016 2.19E-07 + 11 -135.1524307019 3.22E-08 + 12 -135.1524307018 4.85E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 25.44 s + SCF energy in the final basis set = -135.1524307018 + Total energy in the final basis set = -135.1524307018 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.984 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.304 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.224 + 0.246 0.297 0.309 0.349 0.372 0.377 0.441 0.462 + 0.479 0.498 0.507 0.516 0.521 0.538 0.547 0.584 + 0.586 0.618 0.640 0.685 0.759 0.773 0.849 0.858 + 0.890 0.948 0.969 1.010 1.017 1.040 1.096 1.120 + 1.130 1.158 1.178 1.201 1.204 1.211 1.252 1.278 + 1.325 1.333 1.377 1.401 1.414 1.423 1.470 1.528 + 1.553 1.573 1.608 1.669 1.673 1.725 1.820 1.872 + 2.233 2.297 2.318 2.336 2.434 2.441 2.477 2.538 + 2.576 2.633 2.666 2.771 2.802 2.821 2.835 2.856 + 2.890 2.914 2.957 2.976 2.985 3.023 3.061 3.077 + 3.093 3.111 3.142 3.158 3.207 3.261 3.293 3.313 + 3.319 3.338 3.386 3.411 3.428 3.438 3.472 3.484 + 3.511 3.524 3.532 3.611 3.628 3.670 3.730 3.761 + 3.771 3.784 3.809 3.820 3.853 3.894 3.908 3.936 + 3.956 3.972 3.993 4.010 4.030 4.072 4.097 4.115 + 4.156 4.181 4.211 4.255 4.282 4.314 4.343 4.348 + 4.411 4.414 4.502 4.633 4.691 4.761 4.792 4.821 + 4.824 4.867 4.911 4.958 5.001 5.035 5.048 5.136 + 5.215 5.277 5.294 5.308 5.341 5.388 5.392 5.459 + 5.491 5.536 5.654 5.731 5.801 5.812 5.860 5.890 + 5.962 6.093 6.128 6.739 12.034 12.971 13.433 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.518 -0.984 -0.823 -0.685 -0.562 -0.533 + -0.487 -0.428 -0.426 -0.402 -0.304 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.149 0.169 0.171 0.224 + 0.246 0.297 0.309 0.349 0.372 0.377 0.441 0.462 + 0.479 0.498 0.507 0.516 0.521 0.538 0.547 0.584 + 0.586 0.618 0.640 0.685 0.759 0.773 0.849 0.858 + 0.890 0.948 0.969 1.010 1.017 1.040 1.096 1.120 + 1.130 1.158 1.178 1.201 1.204 1.211 1.252 1.278 + 1.325 1.333 1.377 1.401 1.414 1.423 1.470 1.528 + 1.553 1.573 1.608 1.669 1.673 1.725 1.820 1.872 + 2.233 2.297 2.318 2.336 2.434 2.441 2.477 2.538 + 2.576 2.633 2.666 2.771 2.802 2.821 2.835 2.856 + 2.890 2.914 2.957 2.976 2.985 3.023 3.061 3.077 + 3.093 3.111 3.142 3.158 3.207 3.261 3.293 3.313 + 3.319 3.338 3.386 3.411 3.428 3.438 3.472 3.484 + 3.511 3.524 3.532 3.611 3.628 3.670 3.730 3.761 + 3.771 3.784 3.809 3.820 3.853 3.894 3.908 3.936 + 3.956 3.972 3.993 4.010 4.030 4.072 4.097 4.115 + 4.156 4.181 4.211 4.255 4.282 4.314 4.343 4.348 + 4.411 4.414 4.502 4.633 4.691 4.761 4.792 4.821 + 4.824 4.867 4.911 4.958 5.001 5.035 5.048 5.136 + 5.215 5.277 5.294 5.308 5.341 5.388 5.392 5.459 + 5.491 5.536 5.654 5.731 5.801 5.812 5.860 5.890 + 5.962 6.093 6.128 6.739 12.034 12.971 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318931 0.000000 + 2 C -0.114852 0.000000 + 3 N -0.422057 0.000000 + 4 H 0.097022 0.000000 + 5 H 0.100909 0.000000 + 6 H 0.117131 0.000000 + 7 H 0.086549 0.000000 + 8 H 0.109675 0.000000 + 9 H 0.173115 0.000000 + 10 H 0.171440 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5433 Y 1.0753 Z -0.3678 + Tot 1.2597 + Quadrupole Moments (Debye-Ang) + XX -18.9265 XY -0.4690 YY -23.1616 + XZ 0.3990 YZ 1.0680 ZZ -19.7315 + Octopole Moments (Debye-Ang^2) + XXX -14.1028 XXY 2.3687 XYY -0.5548 + YYY 9.5723 XXZ 0.3028 XYZ -1.2118 + YYZ -2.0425 XZZ -4.6501 YZZ 1.9930 + ZZZ -2.7625 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.3694 XXXY -2.9064 XXYY -39.5244 + XYYY -9.8777 YYYY -65.3164 XXXZ 10.7944 + XXYZ -0.1957 XYYZ 6.4674 YYYZ -2.7150 + XXZZ -34.4775 XYZZ -1.8388 YYZZ -18.9782 + XZZZ 13.2491 YZZZ -1.4492 ZZZZ -46.7947 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005016 -0.0024894 0.0005323 -0.0000366 0.0000430 -0.0000502 + 2 0.0004084 -0.0007579 0.0006227 -0.0000114 -0.0000660 -0.0000115 + 3 0.0000528 0.0014660 -0.0018485 -0.0000918 -0.0000425 -0.0000010 + 7 8 9 10 + 1 0.0014690 0.0002984 0.0010388 -0.0003035 + 2 -0.0000797 0.0002961 -0.0007036 0.0003029 + 3 -0.0012210 0.0002516 0.0006254 0.0008089 + Max gradient component = 2.489E-03 + RMS gradient = 8.195E-04 + Gradient time: CPU 6.04 s wall 6.25 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2929537176 -0.1872934786 -0.2875244989 + 2 C 0.0140396592 0.3806493331 0.3036097207 + 3 N -1.0672588046 -0.5926803040 0.1831335574 + 4 H 2.1211617718 0.5117874036 -0.1788534657 + 5 H 1.1652778910 -0.3925240434 -1.3517880623 + 6 H 1.5509759776 -1.1233432319 0.2042845668 + 7 H -0.1971932325 1.3426550396 -0.1798346506 + 8 H 0.1642836174 0.5845580879 1.3650127808 + 9 H -1.8716885948 -0.3028852572 0.7217892585 + 10 H -1.3685551496 -0.6725260162 -0.7794714662 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152430702 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014711 0.045006 0.074217 0.081392 0.083203 0.083959 + 0.111255 0.135633 0.159809 0.159998 0.160000 0.162165 + 0.163918 0.232651 0.329187 0.341448 0.347148 0.348391 + 0.349727 0.350740 0.372198 0.454156 0.461779 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007860 + Step Taken. Stepsize is 0.058848 + + Maximum Tolerance Cnvgd? + Gradient 0.001067 0.000300 NO + Displacement 0.029176 0.001200 NO + Energy change -0.000103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051509 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2931330611 -0.1874559310 -0.2878440946 + 2 C 0.0148372348 0.3792225664 0.3089268004 + 3 N -1.0662007312 -0.5975226053 0.1893755235 + 4 H 2.1204004128 0.5133352185 -0.1834057685 + 5 H 1.1596205071 -0.3924497352 -1.3514902166 + 6 H 1.5558026142 -1.1229869061 0.2024572593 + 7 H -0.2030231361 1.3374598565 -0.1782542760 + 8 H 0.1677420768 0.5820062249 1.3694168398 + 9 H -1.8784426659 -0.2903322196 0.7083554121 + 10 H -1.3598725206 -0.6728789364 -0.7771797388 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1426238459 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520296 + N ( 3) 2.441792 1.461837 + H ( 4) 1.089214 2.166512 3.395202 + H ( 5) 1.091417 2.159396 2.714885 1.762942 + H ( 6) 1.088397 2.154656 2.674170 1.773474 1.762214 + H ( 7) 2.139126 1.096826 2.150438 2.465260 2.495169 3.048312 + H ( 8) 2.145948 1.090477 2.075187 2.495766 3.055605 2.489078 + H ( 9) 3.325942 2.047524 1.011654 4.175149 3.671950 3.569774 + H ( 10) 2.741081 2.043617 1.012991 3.724510 2.599292 3.108609 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.761665 + H ( 9) 2.498562 2.320528 + H ( 10) 2.395511 2.918256 1.619281 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.33E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0924157293 3.50E-02 + 2 -134.9346301740 1.34E-02 + 3 -135.0992634816 4.03E-03 + 4 -135.1208230496 2.96E-03 + 5 -135.1521886610 2.76E-04 + 6 -135.1524597753 6.61E-05 + 7 -135.1524775312 1.36E-05 + 8 -135.1524783318 2.04E-06 + 9 -135.1524783491 7.70E-07 + 10 -135.1524783516 2.19E-07 + 11 -135.1524783519 3.21E-08 + 12 -135.1524783517 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 27.07 s + SCF energy in the final basis set = -135.1524783517 + Total energy in the final basis set = -135.1524783517 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.561 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.479 0.498 0.506 0.517 0.519 0.538 0.546 0.585 + 0.586 0.618 0.640 0.685 0.759 0.771 0.849 0.857 + 0.890 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.211 1.253 1.280 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.529 + 1.551 1.572 1.609 1.669 1.671 1.725 1.819 1.870 + 2.232 2.298 2.318 2.339 2.433 2.440 2.475 2.535 + 2.578 2.633 2.665 2.771 2.801 2.820 2.835 2.855 + 2.891 2.910 2.957 2.973 2.984 3.022 3.061 3.077 + 3.094 3.111 3.142 3.158 3.207 3.259 3.295 3.313 + 3.320 3.340 3.384 3.410 3.428 3.439 3.471 3.486 + 3.509 3.522 3.529 3.609 3.628 3.671 3.728 3.760 + 3.771 3.783 3.808 3.822 3.852 3.892 3.906 3.936 + 3.953 3.970 3.995 4.007 4.030 4.071 4.095 4.112 + 4.153 4.181 4.210 4.255 4.281 4.315 4.342 4.347 + 4.410 4.424 4.503 4.636 4.692 4.761 4.794 4.820 + 4.824 4.866 4.907 4.958 5.004 5.033 5.046 5.137 + 5.212 5.276 5.293 5.308 5.341 5.385 5.394 5.456 + 5.493 5.540 5.644 5.729 5.800 5.811 5.856 5.886 + 5.956 6.086 6.124 6.742 12.033 12.942 13.429 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.561 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.479 0.498 0.506 0.517 0.519 0.538 0.546 0.585 + 0.586 0.618 0.640 0.685 0.759 0.771 0.849 0.857 + 0.890 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.211 1.253 1.280 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.529 + 1.551 1.572 1.609 1.669 1.671 1.725 1.819 1.870 + 2.232 2.298 2.318 2.339 2.433 2.440 2.475 2.535 + 2.578 2.633 2.665 2.771 2.801 2.820 2.835 2.855 + 2.891 2.910 2.957 2.973 2.984 3.022 3.061 3.077 + 3.094 3.111 3.142 3.158 3.207 3.259 3.295 3.313 + 3.320 3.340 3.384 3.410 3.428 3.439 3.471 3.486 + 3.509 3.522 3.529 3.609 3.628 3.671 3.728 3.760 + 3.771 3.783 3.808 3.822 3.852 3.892 3.906 3.936 + 3.953 3.970 3.995 4.007 4.030 4.071 4.095 4.112 + 4.153 4.181 4.210 4.255 4.281 4.315 4.342 4.347 + 4.410 4.424 4.503 4.636 4.692 4.761 4.794 4.820 + 4.824 4.866 4.907 4.958 5.004 5.033 5.046 5.137 + 5.212 5.276 5.293 5.308 5.341 5.385 5.394 5.456 + 5.493 5.540 5.644 5.729 5.800 5.811 5.856 5.886 + 5.956 6.086 6.124 6.742 12.033 12.942 13.429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319826 0.000000 + 2 C -0.116069 0.000000 + 3 N -0.419647 0.000000 + 4 H 0.097505 0.000000 + 5 H 0.100909 0.000000 + 6 H 0.117595 0.000000 + 7 H 0.087213 0.000000 + 8 H 0.110463 0.000000 + 9 H 0.171830 0.000000 + 10 H 0.170027 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5283 Y 1.1072 Z -0.3962 + Tot 1.2892 + Quadrupole Moments (Debye-Ang) + XX -18.9216 XY -0.5447 YY -23.1892 + XZ 0.4428 YZ 1.0965 ZZ -19.7810 + Octopole Moments (Debye-Ang^2) + XXX -14.1016 XXY 2.5289 XYY -0.4935 + YYY 9.7097 XXZ 0.2011 XYZ -1.2616 + YYZ -2.1380 XZZ -4.5557 YZZ 2.0781 + ZZZ -2.9410 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.1687 XXXY -3.1895 XXYY -39.5962 + XYYY -9.9903 YYYY -65.4244 XXXZ 10.9438 + XXYZ -0.1323 XYYZ 6.5386 YYYZ -2.6546 + XXZZ -34.6730 XYZZ -1.9215 YYZZ -19.0560 + XZZZ 13.4290 YZZZ -1.3953 ZZZZ -47.0034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001313 -0.0024603 0.0015296 -0.0000438 -0.0000618 0.0000397 + 2 0.0000371 0.0004483 -0.0006577 0.0000133 -0.0000286 -0.0000299 + 3 -0.0001099 0.0023888 -0.0010230 -0.0001160 -0.0000679 -0.0000485 + 7 8 9 10 + 1 0.0010851 0.0003193 0.0003241 -0.0008633 + 2 -0.0004408 -0.0000679 -0.0001704 0.0008968 + 3 -0.0016447 -0.0000385 0.0001515 0.0005082 + Max gradient component = 2.460E-03 + RMS gradient = 8.561E-04 + Gradient time: CPU 6.02 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2931330611 -0.1874559310 -0.2878440946 + 2 C 0.0148372348 0.3792225664 0.3089268004 + 3 N -1.0662007312 -0.5975226053 0.1893755235 + 4 H 2.1204004128 0.5133352185 -0.1834057685 + 5 H 1.1596205071 -0.3924497352 -1.3514902166 + 6 H 1.5558026142 -1.1229869061 0.2024572593 + 7 H -0.2030231361 1.3374598565 -0.1782542760 + 8 H 0.1677420768 0.5820062249 1.3694168398 + 9 H -1.8784426659 -0.2903322196 0.7083554121 + 10 H -1.3598725206 -0.6728789364 -0.7771797388 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152478352 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015419 0.045015 0.069824 0.079634 0.083234 0.083989 + 0.097085 0.132386 0.159697 0.159996 0.160222 0.161696 + 0.163480 0.232212 0.327692 0.341132 0.346810 0.347218 + 0.348829 0.350155 0.370116 0.452738 0.458963 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001366 + Step Taken. Stepsize is 0.015300 + + Maximum Tolerance Cnvgd? + Gradient 0.000685 0.000300 NO + Displacement 0.007311 0.001200 NO + Energy change -0.000048 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2938741925 -0.1875228486 -0.2881525873 + 2 C 0.0160164819 0.3790275784 0.3088467540 + 3 N -1.0656545327 -0.5994526990 0.1903052054 + 4 H 2.1213771446 0.5130624195 -0.1842555151 + 5 H 1.1599290041 -0.3932917644 -1.3515351745 + 6 H 1.5562979667 -1.1226774959 0.2029206197 + 7 H -0.2070808929 1.3365440577 -0.1767528891 + 8 H 0.1678101263 0.5818962678 1.3694216659 + 9 H -1.8787274666 -0.2881942305 0.7064599035 + 10 H -1.3598451709 -0.6709937521 -0.7769002419 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1233316334 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519970 + N ( 3) 2.442536 1.463382 + H ( 4) 1.089209 2.166485 3.396345 + H ( 5) 1.091359 2.159139 2.715326 1.763066 + H ( 6) 1.088363 2.153789 2.673679 1.773377 1.762227 + H ( 7) 2.141975 1.096548 2.149410 2.469797 2.498232 3.049824 + H ( 8) 2.146527 1.090420 2.075412 2.497013 3.055961 2.488814 + H ( 9) 3.326378 2.047764 1.012119 4.175670 3.671488 3.570618 + H ( 10) 2.741322 2.043132 1.013485 3.724530 2.599343 3.109334 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760878 + H ( 9) 2.492838 2.320537 + H ( 10) 2.391495 2.917218 1.617446 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0907476444 3.49E-02 + 2 -134.9344843313 1.34E-02 + 3 -135.0992525682 4.04E-03 + 4 -135.1208073542 2.96E-03 + 5 -135.1521938347 2.78E-04 + 6 -135.1524680122 6.63E-05 + 7 -135.1524858730 1.36E-05 + 8 -135.1524866765 2.05E-06 + 9 -135.1524866939 7.77E-07 + 10 -135.1524866965 2.19E-07 + 11 -135.1524866968 3.20E-08 + 12 -135.1524866966 4.92E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.16 s + SCF energy in the final basis set = -135.1524866966 + Total energy in the final basis set = -135.1524866966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.159 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.671 1.725 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.534 + 2.577 2.633 2.665 2.771 2.801 2.819 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.158 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.760 + 3.771 3.782 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.152 4.181 4.209 4.255 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.761 4.794 4.821 + 4.823 4.867 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.394 5.454 + 5.494 5.541 5.640 5.728 5.799 5.811 5.854 5.885 + 5.954 6.083 6.122 6.743 12.027 12.925 13.431 + + Beta MOs + -- Occupied -- +-14.719 -10.555 -10.519 -0.984 -0.823 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.305 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.377 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.159 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.333 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.671 1.725 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.534 + 2.577 2.633 2.665 2.771 2.801 2.819 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.158 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.760 + 3.771 3.782 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.152 4.181 4.209 4.255 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.761 4.794 4.821 + 4.823 4.867 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.394 5.454 + 5.494 5.541 5.640 5.728 5.799 5.811 5.854 5.885 + 5.954 6.083 6.122 6.743 12.027 12.925 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319750 0.000000 + 2 C -0.116656 0.000000 + 3 N -0.419367 0.000000 + 4 H 0.097623 0.000000 + 5 H 0.100957 0.000000 + 6 H 0.117763 0.000000 + 7 H 0.087711 0.000000 + 8 H 0.110561 0.000000 + 9 H 0.171481 0.000000 + 10 H 0.169677 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5234 Y 1.1196 Z -0.4003 + Tot 1.2991 + Quadrupole Moments (Debye-Ang) + XX -18.9179 XY -0.5708 YY -23.1999 + XZ 0.4501 YZ 1.0994 ZZ -19.7908 + Octopole Moments (Debye-Ang^2) + XXX -14.1047 XXY 2.5732 XYY -0.4837 + YYY 9.7739 XXZ 0.1798 XYZ -1.2661 + YYZ -2.1409 XZZ -4.5463 YZZ 2.0984 + ZZZ -2.9588 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2110 XXXY -3.2594 XXYY -39.6362 + XYYY -10.0453 YYYY -65.4845 XXXZ 10.9868 + XXYZ -0.1236 XYYZ 6.5456 YYYZ -2.6394 + XXZZ -34.7126 XYZZ -1.9458 YYZZ -19.0732 + XZZZ 13.4529 YZZZ -1.3836 ZZZZ -47.0216 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001747 -0.0014759 0.0015894 -0.0000347 -0.0000778 0.0000277 + 2 -0.0001222 0.0008815 -0.0012624 0.0000069 -0.0000239 -0.0000151 + 3 -0.0000805 0.0020308 -0.0006602 -0.0001067 -0.0000431 -0.0000370 + 7 8 9 10 + 1 0.0006840 0.0001496 0.0000254 -0.0010624 + 2 -0.0005075 -0.0000501 0.0000088 0.0010839 + 3 -0.0014137 -0.0000699 0.0000635 0.0003168 + Max gradient component = 2.031E-03 + RMS gradient = 7.500E-04 + Gradient time: CPU 6.05 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2938741925 -0.1875228486 -0.2881525873 + 2 C 0.0160164819 0.3790275784 0.3088467540 + 3 N -1.0656545327 -0.5994526990 0.1903052054 + 4 H 2.1213771446 0.5130624195 -0.1842555151 + 5 H 1.1599290041 -0.3932917644 -1.3515351745 + 6 H 1.5562979667 -1.1226774959 0.2029206197 + 7 H -0.2070808929 1.3365440577 -0.1767528891 + 8 H 0.1678101263 0.5818962678 1.3694216659 + 9 H -1.8787274666 -0.2881942305 0.7064599035 + 10 H -1.3598451709 -0.6709937521 -0.7769002419 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152486697 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016662 0.044513 0.055077 0.078613 0.082970 0.083954 + 0.093426 0.133030 0.159453 0.159998 0.160395 0.161198 + 0.163727 0.232483 0.330922 0.339109 0.345161 0.347237 + 0.348646 0.350057 0.358227 0.453773 0.460911 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000166 + Step Taken. Stepsize is 0.005297 + + Maximum Tolerance Cnvgd? + Gradient 0.000255 0.000300 YES + Displacement 0.002709 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1202690464 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519539 + N ( 3) 2.442635 1.463915 + H ( 4) 1.089218 2.166468 3.396753 + H ( 5) 1.091328 2.159017 2.715808 1.763106 + H ( 6) 1.088353 2.152892 2.672677 1.773272 1.762122 + H ( 7) 2.143011 1.096450 2.149416 2.471729 2.499926 3.050121 + H ( 8) 2.146651 1.090518 2.075266 2.497478 3.056201 2.488371 + H ( 9) 3.326094 2.047837 1.012187 4.175631 3.671979 3.569160 + H ( 10) 2.742204 2.043291 1.013548 3.725598 2.600867 3.109687 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760122 + H ( 9) 2.491944 2.319283 + H ( 10) 2.391031 2.916844 1.617351 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17710 function pairs ( 22186 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0905249381 3.49E-02 + 2 -134.9344651343 1.34E-02 + 3 -135.0992476745 4.04E-03 + 4 -135.1208027854 2.96E-03 + 5 -135.1521940878 2.78E-04 + 6 -135.1524688900 6.63E-05 + 7 -135.1524867853 1.36E-05 + 8 -135.1524875898 2.06E-06 + 9 -135.1524876073 7.78E-07 + 10 -135.1524876099 2.19E-07 + 11 -135.1524876101 3.20E-08 + 12 -135.1524876100 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.54 s + SCF energy in the final basis set = -135.1524876100 + Total energy in the final basis set = -135.1524876100 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319649 0.000000 + 2 C -0.116789 0.000000 + 3 N -0.419458 0.000000 + 4 H 0.097632 0.000000 + 5 H 0.100987 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.087876 0.000000 + 8 H 0.110497 0.000000 + 9 H 0.171457 0.000000 + 10 H 0.169665 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5228 Y 1.1220 Z -0.3993 + Tot 1.3006 + Quadrupole Moments (Debye-Ang) + XX -18.9168 XY -0.5746 YY -23.2023 + XZ 0.4480 YZ 1.0983 ZZ -19.7901 + Octopole Moments (Debye-Ang^2) + XXX -14.1020 XXY 2.5775 XYY -0.4862 + YYY 9.7898 XXZ 0.1812 XYZ -1.2630 + YYZ -2.1323 XZZ -4.5519 YZZ 2.0986 + ZZZ -2.9468 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2303 XXXY -3.2672 XXYY -39.6464 + XYYY -10.0638 YYYY -65.5067 XXXZ 10.9910 + XXYZ -0.1243 XYYZ 6.5421 YYYZ -2.6359 + XXZZ -34.7058 XYZZ -1.9507 YYZZ -19.0739 + XZZZ 13.4450 YZZZ -1.3819 ZZZZ -47.0075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000449 -0.0010028 0.0014622 -0.0000093 -0.0000641 0.0000004 + 2 -0.0000826 0.0009212 -0.0014532 -0.0000116 -0.0000356 -0.0000005 + 3 -0.0000447 0.0016989 -0.0005980 -0.0000997 -0.0000277 -0.0000215 + 7 8 9 10 + 1 0.0005794 0.0000558 0.0000003 -0.0010668 + 2 -0.0004943 0.0000002 0.0000445 0.0011118 + 3 -0.0012520 -0.0000266 0.0000803 0.0002913 + Max gradient component = 1.699E-03 + RMS gradient = 6.830E-04 + Gradient time: CPU 5.83 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152487610 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 50.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016384 0.040886 0.056083 0.078649 0.082649 0.083858 + 0.096221 0.133255 0.157919 0.159818 0.160040 0.161386 + 0.163696 0.232500 0.327860 0.337641 0.344141 0.347225 + 0.348346 0.349661 0.352236 0.453614 0.460323 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001122 + + Maximum Tolerance Cnvgd? + Gradient 0.000044 0.000300 YES + Displacement 0.000656 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519539 + N ( 3) 2.442635 1.463915 + H ( 4) 1.089218 2.166468 3.396753 + H ( 5) 1.091328 2.159017 2.715808 1.763106 + H ( 6) 1.088353 2.152892 2.672677 1.773272 1.762122 + H ( 7) 2.143011 1.096450 2.149416 2.471729 2.499926 3.050121 + H ( 8) 2.146651 1.090518 2.075266 2.497478 3.056201 2.488371 + H ( 9) 3.326094 2.047837 1.012187 4.175631 3.671979 3.569160 + H ( 10) 2.742204 2.043291 1.013548 3.725598 2.600867 3.109687 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760122 + H ( 9) 2.491944 2.319283 + H ( 10) 2.391031 2.916844 1.617351 + + Final energy is -135.152487609982 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090518 +H 1 1.096450 2 107.186046 +N 1 1.463915 2 107.770095 3 122.384110 0 +H 4 1.012187 1 110.257160 2 -52.100168 0 +H 4 1.013548 1 109.789911 2 -168.472584 0 +C 1 1.519539 2 109.565882 3 -118.060498 0 +H 7 1.088353 1 110.187595 2 -61.042127 0 +H 7 1.089218 1 111.220983 2 60.001919 0 +H 7 1.091328 1 110.497174 2 179.828038 0 +$end + +PES scan, value: 50.0000 energy: -135.1524876100 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519539 + N ( 3) 2.442635 1.463915 + H ( 4) 1.089218 2.166468 3.396753 + H ( 5) 1.091328 2.159017 2.715808 1.763106 + H ( 6) 1.088353 2.152892 2.672677 1.773272 1.762122 + H ( 7) 2.143011 1.096450 2.149416 2.471729 2.499926 3.050121 + H ( 8) 2.146651 1.090518 2.075266 2.497478 3.056201 2.488371 + H ( 9) 3.326094 2.047837 1.012187 4.175631 3.671979 3.569160 + H ( 10) 2.742204 2.043291 1.013548 3.725598 2.600867 3.109687 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760122 + H ( 9) 2.491944 2.319283 + H ( 10) 2.391031 2.916844 1.617351 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0905249380 3.49E-02 + 2 -134.9344651341 1.34E-02 + 3 -135.0992476744 4.04E-03 + 4 -135.1208027853 2.96E-03 + 5 -135.1521940877 2.78E-04 + 6 -135.1524688899 6.63E-05 + 7 -135.1524867851 1.36E-05 + 8 -135.1524875897 2.06E-06 + 9 -135.1524876072 7.78E-07 + 10 -135.1524876098 2.19E-07 + 11 -135.1524876100 3.20E-08 + 12 -135.1524876099 4.93E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 24.53 s + SCF energy in the final basis set = -135.1524876099 + Total energy in the final basis set = -135.1524876099 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.519 -0.984 -0.824 -0.685 -0.560 -0.533 + -0.486 -0.429 -0.425 -0.402 -0.306 + -- Virtual -- + 0.067 0.103 0.110 0.130 0.148 0.168 0.171 0.223 + 0.245 0.297 0.309 0.349 0.371 0.378 0.440 0.461 + 0.480 0.498 0.506 0.517 0.519 0.537 0.546 0.585 + 0.586 0.618 0.639 0.685 0.758 0.770 0.849 0.857 + 0.891 0.947 0.969 1.010 1.016 1.042 1.097 1.119 + 1.128 1.158 1.177 1.200 1.205 1.210 1.254 1.281 + 1.325 1.334 1.377 1.399 1.413 1.423 1.470 1.528 + 1.551 1.573 1.609 1.668 1.672 1.724 1.818 1.869 + 2.232 2.298 2.318 2.340 2.432 2.439 2.475 2.535 + 2.577 2.633 2.666 2.771 2.801 2.818 2.834 2.854 + 2.891 2.909 2.957 2.971 2.984 3.022 3.061 3.077 + 3.093 3.111 3.142 3.159 3.208 3.259 3.295 3.313 + 3.320 3.339 3.384 3.410 3.428 3.439 3.471 3.487 + 3.507 3.522 3.529 3.608 3.627 3.671 3.727 3.761 + 3.771 3.781 3.807 3.822 3.852 3.891 3.906 3.937 + 3.952 3.970 3.996 4.006 4.030 4.071 4.094 4.112 + 4.151 4.181 4.210 4.254 4.281 4.315 4.341 4.347 + 4.409 4.427 4.503 4.636 4.692 4.762 4.794 4.821 + 4.823 4.868 4.905 4.958 5.005 5.032 5.046 5.137 + 5.211 5.275 5.293 5.307 5.340 5.384 5.393 5.454 + 5.495 5.541 5.639 5.728 5.799 5.812 5.854 5.885 + 5.953 6.082 6.121 6.743 12.025 12.921 13.433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319649 0.000000 + 2 C -0.116789 0.000000 + 3 N -0.419458 0.000000 + 4 H 0.097632 0.000000 + 5 H 0.100987 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.087876 0.000000 + 8 H 0.110497 0.000000 + 9 H 0.171457 0.000000 + 10 H 0.169665 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.5228 Y 1.1220 Z -0.3993 + Tot 1.3006 + Quadrupole Moments (Debye-Ang) + XX -18.9168 XY -0.5746 YY -23.2023 + XZ 0.4480 YZ 1.0983 ZZ -19.7901 + Octopole Moments (Debye-Ang^2) + XXX -14.1020 XXY 2.5775 XYY -0.4862 + YYY 9.7898 XXZ 0.1812 XYZ -1.2630 + YYZ -2.1323 XZZ -4.5519 YZZ 2.0986 + ZZZ -2.9468 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2303 XXXY -3.2672 XXYY -39.6464 + XYYY -10.0638 YYYY -65.5067 XXXZ 10.9910 + XXYZ -0.1243 XYYZ 6.5421 YYYZ -2.6359 + XXZZ -34.7058 XYZZ -1.9507 YYZZ -19.0739 + XZZZ 13.4450 YZZZ -1.3819 ZZZZ -47.0075 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000449 -0.0010028 0.0014622 -0.0000093 -0.0000641 0.0000004 + 2 -0.0000826 0.0009212 -0.0014532 -0.0000116 -0.0000356 -0.0000005 + 3 -0.0000447 0.0016989 -0.0005980 -0.0000997 -0.0000277 -0.0000215 + 7 8 9 10 + 1 0.0005794 0.0000558 0.0000003 -0.0010668 + 2 -0.0004943 0.0000002 0.0000445 0.0011118 + 3 -0.0012520 -0.0000266 0.0000803 0.0002913 + Max gradient component = 1.699E-03 + RMS gradient = 6.830E-04 + Gradient time: CPU 6.08 s wall 6.32 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2940831600 -0.1873900342 -0.2883018725 + 2 C 0.0164508077 0.3791051667 0.3081358622 + 3 N -1.0654419334 -0.5999881398 0.1901013556 + 4 H 2.1220456891 0.5126110615 -0.1840309217 + 5 H 1.1607617937 -0.3935516497 -1.3516551180 + 6 H 1.5556237436 -1.1225241968 0.2032590880 + 7 H -0.2082286942 1.3367495791 -0.1762599630 + 8 H 0.1673249891 0.5821385826 1.3689107841 + 9 H -1.8779458472 -0.2884970452 0.7071431495 + 10 H -1.3606768551 -0.6702557914 -0.7769446236 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152487610 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 50.000 60.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056874 0.073332 0.081275 0.082943 + 0.083899 0.100236 0.132827 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218724 0.304110 0.340777 0.346596 + 0.347529 0.349032 0.350037 0.364785 0.453836 0.456084 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01520471 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01481520 + Step Taken. Stepsize is 0.171951 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171950 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.189827 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3060859548 -0.1908391186 -0.2958765343 + 2 C 0.0259253790 0.3795777903 0.2911044172 + 3 N -1.0810840735 -0.5732722659 0.1923565859 + 4 H 2.1371933796 0.5033742160 -0.1787628530 + 5 H 1.1824464225 -0.3896275323 -1.3618018254 + 6 H 1.5569344839 -1.1306098555 0.1924270160 + 7 H -0.2414720642 1.3542193454 -0.1340805101 + 8 H 0.1589806402 0.5799714707 1.3547918381 + 9 H -1.8906371214 -0.2606589920 0.7132944141 + 10 H -1.3503761477 -0.7237375253 -0.7730948080 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9413097058 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519452 + N ( 3) 2.466416 1.463948 + H ( 4) 1.089214 2.166461 3.413826 + H ( 5) 1.091330 2.159008 2.751855 1.763115 + H ( 6) 1.088363 2.152764 2.696251 1.773242 1.762079 + H ( 7) 2.192788 1.096453 2.127612 2.526655 2.564341 3.084680 + H ( 8) 2.152837 1.090547 2.054017 2.504193 3.060635 2.496288 + H ( 9) 3.352960 2.064306 1.012166 4.195585 3.710323 3.593587 + H ( 10) 2.751092 2.060105 1.013536 3.744619 2.621716 3.090345 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725272 + H ( 9) 2.458785 2.306320 + H ( 10) 2.440474 2.916456 1.647931 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.64E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0845048340 3.49E-02 + 2 -134.9344715392 1.34E-02 + 3 -135.0989855296 4.02E-03 + 4 -135.1202891393 2.95E-03 + 5 -135.1514486259 2.74E-04 + 6 -135.1517138164 6.52E-05 + 7 -135.1517311393 1.34E-05 + 8 -135.1517319049 2.16E-06 + 9 -135.1517319235 8.35E-07 + 10 -135.1517319264 2.08E-07 + 11 -135.1517319267 3.05E-08 + 12 -135.1517319265 4.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.93 s wall 25.23 s + SCF energy in the final basis set = -135.1517319265 + Total energy in the final basis set = -135.1517319265 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.687 -0.561 -0.530 + -0.488 -0.431 -0.429 -0.401 -0.299 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.167 0.171 0.224 + 0.247 0.296 0.306 0.347 0.370 0.382 0.440 0.461 + 0.479 0.496 0.506 0.517 0.522 0.534 0.549 0.584 + 0.589 0.623 0.641 0.683 0.755 0.778 0.844 0.849 + 0.892 0.947 0.969 1.014 1.021 1.035 1.091 1.116 + 1.125 1.154 1.173 1.200 1.205 1.212 1.263 1.271 + 1.327 1.342 1.379 1.394 1.415 1.423 1.466 1.530 + 1.557 1.574 1.610 1.662 1.683 1.723 1.825 1.862 + 2.231 2.289 2.318 2.334 2.420 2.436 2.494 2.534 + 2.562 2.635 2.674 2.760 2.804 2.812 2.831 2.852 + 2.887 2.914 2.954 2.975 2.987 3.023 3.062 3.079 + 3.084 3.111 3.133 3.162 3.216 3.262 3.284 3.312 + 3.316 3.333 3.390 3.410 3.423 3.439 3.474 3.493 + 3.508 3.524 3.538 3.603 3.617 3.670 3.739 3.752 + 3.756 3.777 3.795 3.823 3.852 3.891 3.918 3.940 + 3.958 3.977 3.999 4.012 4.038 4.073 4.110 4.113 + 4.153 4.164 4.209 4.251 4.284 4.306 4.337 4.343 + 4.387 4.420 4.493 4.633 4.692 4.755 4.784 4.816 + 4.833 4.887 4.906 4.950 5.010 5.036 5.053 5.136 + 5.216 5.276 5.284 5.302 5.321 5.364 5.386 5.441 + 5.488 5.511 5.659 5.735 5.793 5.813 5.864 5.886 + 5.966 6.093 6.130 6.713 12.050 12.905 13.420 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.980 -0.823 -0.687 -0.561 -0.530 + -0.488 -0.431 -0.429 -0.401 -0.299 + -- Virtual -- + 0.067 0.103 0.110 0.131 0.149 0.167 0.171 0.224 + 0.247 0.296 0.306 0.347 0.370 0.382 0.440 0.461 + 0.479 0.496 0.506 0.517 0.522 0.534 0.549 0.584 + 0.589 0.623 0.641 0.683 0.755 0.778 0.844 0.849 + 0.892 0.947 0.969 1.014 1.021 1.035 1.091 1.116 + 1.125 1.154 1.173 1.200 1.205 1.212 1.263 1.271 + 1.327 1.342 1.379 1.394 1.415 1.423 1.466 1.530 + 1.557 1.574 1.610 1.662 1.683 1.723 1.825 1.862 + 2.231 2.289 2.318 2.334 2.420 2.436 2.494 2.534 + 2.562 2.635 2.674 2.760 2.804 2.812 2.831 2.852 + 2.887 2.914 2.954 2.975 2.987 3.023 3.062 3.079 + 3.084 3.111 3.133 3.162 3.216 3.262 3.284 3.312 + 3.316 3.333 3.390 3.410 3.423 3.439 3.474 3.493 + 3.508 3.524 3.538 3.603 3.617 3.670 3.739 3.752 + 3.756 3.777 3.795 3.823 3.852 3.891 3.918 3.940 + 3.958 3.977 3.999 4.012 4.038 4.073 4.110 4.113 + 4.153 4.164 4.209 4.251 4.284 4.306 4.337 4.343 + 4.387 4.420 4.493 4.633 4.692 4.755 4.784 4.816 + 4.833 4.887 4.906 4.950 5.010 5.036 5.053 5.136 + 5.216 5.276 5.284 5.302 5.321 5.364 5.386 5.441 + 5.488 5.511 5.659 5.735 5.793 5.813 5.864 5.886 + 5.966 6.093 6.130 6.713 12.050 12.905 13.420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321391 0.000000 + 2 C -0.109828 0.000000 + 3 N -0.435255 0.000000 + 4 H 0.099722 0.000000 + 5 H 0.101080 0.000000 + 6 H 0.119249 0.000000 + 7 H 0.088137 0.000000 + 8 H 0.107735 0.000000 + 9 H 0.176841 0.000000 + 10 H 0.173711 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4610 Y 1.0149 Z -0.4096 + Tot 1.1875 + Quadrupole Moments (Debye-Ang) + XX -18.8463 XY -0.5714 YY -22.9728 + XZ 0.3570 YZ 1.2789 ZZ -19.8767 + Octopole Moments (Debye-Ang^2) + XXX -13.8397 XXY 2.4333 XYY -0.7346 + YYY 9.1268 XXZ 0.4283 XYZ -1.4523 + YYZ -2.0807 XZZ -4.5870 YZZ 1.9189 + ZZZ -2.7955 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.0995 XXXY -2.6961 XXYY -39.6969 + XYYY -9.4626 YYYY -64.2901 XXXZ 11.0071 + XXYZ 0.0230 XYYZ 6.8625 YYYZ -2.5849 + XXZZ -35.0629 XYZZ -1.7827 YYZZ -18.9305 + XZZZ 13.6995 YZZZ -1.5123 ZZZZ -46.9695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0035207 0.0091499 -0.0043497 0.0004679 -0.0003765 0.0005724 + 2 -0.0020480 -0.0028531 0.0057275 -0.0000427 -0.0000002 -0.0002422 + 3 0.0018053 -0.0075338 0.0003603 -0.0001369 0.0001068 -0.0003598 + 7 8 9 10 + 1 -0.0057799 -0.0032690 -0.0010891 0.0011532 + 2 0.0002351 0.0016954 -0.0007062 -0.0017655 + 3 0.0053605 -0.0012476 0.0034479 -0.0018026 + Max gradient component = 9.150E-03 + RMS gradient = 3.265E-03 + Gradient time: CPU 5.98 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3060859548 -0.1908391186 -0.2958765343 + 2 C 0.0259253790 0.3795777903 0.2911044172 + 3 N -1.0810840735 -0.5732722659 0.1923565859 + 4 H 2.1371933796 0.5033742160 -0.1787628530 + 5 H 1.1824464225 -0.3896275323 -1.3618018254 + 6 H 1.5569344839 -1.1306098555 0.1924270160 + 7 H -0.2414720642 1.3542193454 -0.1340805101 + 8 H 0.1589806402 0.5799714707 1.3547918381 + 9 H -1.8906371214 -0.2606589920 0.7132944141 + 10 H -1.3503761477 -0.7237375253 -0.7730948080 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151731927 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 59.852 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.960910 0.045000 0.061657 0.073634 0.082151 0.082994 + 0.083907 0.114938 0.139228 0.160000 0.161490 0.226321 + 0.310820 0.340879 0.346598 0.348327 0.349148 0.350068 + 0.365356 0.454363 0.459503 1.045205 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003781 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077246 + Step Taken. Stepsize is 0.078191 + + Maximum Tolerance Cnvgd? + Gradient 0.006630 0.000300 NO + Displacement 0.032224 0.001200 NO + Energy change 0.000756 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.104675 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2930530766 -0.1879778576 -0.2963294652 + 2 C 0.0233360819 0.3842734969 0.2992746319 + 3 N -1.0746558129 -0.5768494163 0.1954165915 + 4 H 2.1266626181 0.5028552813 -0.1803332957 + 5 H 1.1652411336 -0.3839745856 -1.3623790600 + 6 H 1.5394086462 -1.1294413624 0.1905730301 + 7 H -0.2189930798 1.3619808170 -0.1351065794 + 8 H 0.1702113735 0.5815556115 1.3631742905 + 9 H -1.8928409370 -0.2605760899 0.6964397765 + 10 H -1.3274262471 -0.7434483622 -0.7703721796 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1241604731 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514727 + N ( 3) 2.449302 1.462918 + H ( 4) 1.088857 2.160571 3.399322 + H ( 5) 1.091427 2.157602 2.735154 1.762961 + H ( 6) 1.088172 2.145140 2.671837 1.773931 1.762777 + H ( 7) 2.171324 1.096960 2.144870 2.498448 2.543750 3.066794 + H ( 8) 2.146371 1.091959 2.062827 2.493253 3.057936 2.485398 + H ( 9) 3.337781 2.060414 1.010188 4.184252 3.688608 3.576474 + H ( 10) 2.720326 2.059238 1.012125 3.719160 2.587100 3.048139 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.733606 + H ( 9) 2.475061 2.325920 + H ( 10) 2.462726 2.924137 1.644505 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17709 function pairs ( 22185 Cartesian) + Smallest overlap matrix eigenvalue = 8.48E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0941554154 3.50E-02 + 2 -134.9354058325 1.34E-02 + 3 -135.0993869718 4.02E-03 + 4 -135.1207626656 2.95E-03 + 5 -135.1519801753 2.72E-04 + 6 -135.1522411510 6.53E-05 + 7 -135.1522584915 1.33E-05 + 8 -135.1522592539 2.11E-06 + 9 -135.1522592719 7.95E-07 + 10 -135.1522592746 2.13E-07 + 11 -135.1522592749 3.11E-08 + 12 -135.1522592748 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.72 s + SCF energy in the final basis set = -135.1522592748 + Total energy in the final basis set = -135.1522592748 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.982 -0.824 -0.687 -0.561 -0.531 + -0.489 -0.429 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.149 0.166 0.172 0.224 + 0.247 0.296 0.308 0.349 0.370 0.381 0.441 0.462 + 0.476 0.496 0.507 0.517 0.523 0.535 0.550 0.584 + 0.589 0.621 0.641 0.686 0.753 0.780 0.846 0.851 + 0.890 0.948 0.970 1.013 1.020 1.037 1.093 1.116 + 1.126 1.157 1.175 1.200 1.205 1.212 1.260 1.267 + 1.326 1.341 1.380 1.394 1.415 1.424 1.468 1.530 + 1.555 1.572 1.610 1.664 1.684 1.724 1.825 1.867 + 2.232 2.292 2.320 2.336 2.424 2.438 2.491 2.539 + 2.563 2.635 2.674 2.762 2.803 2.814 2.833 2.852 + 2.887 2.915 2.956 2.978 2.985 3.023 3.065 3.079 + 3.083 3.110 3.134 3.162 3.215 3.259 3.285 3.314 + 3.323 3.341 3.390 3.409 3.423 3.437 3.472 3.490 + 3.511 3.525 3.539 3.609 3.627 3.670 3.739 3.754 + 3.762 3.784 3.802 3.820 3.849 3.893 3.913 3.939 + 3.958 3.977 4.000 4.010 4.034 4.074 4.110 4.118 + 4.154 4.167 4.207 4.255 4.286 4.310 4.338 4.350 + 4.393 4.426 4.497 4.629 4.691 4.757 4.790 4.817 + 4.831 4.878 4.908 4.951 5.005 5.038 5.052 5.133 + 5.219 5.277 5.289 5.307 5.331 5.375 5.392 5.453 + 5.488 5.519 5.666 5.739 5.797 5.810 5.862 5.890 + 5.969 6.099 6.131 6.719 12.083 12.935 13.457 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.520 -0.982 -0.824 -0.687 -0.561 -0.531 + -0.489 -0.429 -0.427 -0.402 -0.300 + -- Virtual -- + 0.068 0.103 0.110 0.131 0.149 0.166 0.172 0.224 + 0.247 0.296 0.308 0.349 0.370 0.381 0.441 0.462 + 0.476 0.496 0.507 0.517 0.523 0.535 0.550 0.584 + 0.589 0.621 0.641 0.686 0.753 0.780 0.846 0.851 + 0.890 0.948 0.970 1.013 1.020 1.037 1.093 1.116 + 1.126 1.157 1.175 1.200 1.205 1.212 1.260 1.267 + 1.326 1.341 1.380 1.394 1.415 1.424 1.468 1.530 + 1.555 1.572 1.610 1.664 1.684 1.724 1.825 1.867 + 2.232 2.292 2.320 2.336 2.424 2.438 2.491 2.539 + 2.563 2.635 2.674 2.762 2.803 2.814 2.833 2.852 + 2.887 2.915 2.956 2.978 2.985 3.023 3.065 3.079 + 3.083 3.110 3.134 3.162 3.215 3.259 3.285 3.314 + 3.323 3.341 3.390 3.409 3.423 3.437 3.472 3.490 + 3.511 3.525 3.539 3.609 3.627 3.670 3.739 3.754 + 3.762 3.784 3.802 3.820 3.849 3.893 3.913 3.939 + 3.958 3.977 4.000 4.010 4.034 4.074 4.110 4.118 + 4.154 4.167 4.207 4.255 4.286 4.310 4.338 4.350 + 4.393 4.426 4.497 4.629 4.691 4.757 4.790 4.817 + 4.831 4.878 4.908 4.951 5.005 5.038 5.052 5.133 + 5.219 5.277 5.289 5.307 5.331 5.375 5.392 5.453 + 5.488 5.519 5.666 5.739 5.797 5.810 5.862 5.890 + 5.969 6.099 6.131 6.719 12.083 12.935 13.457 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322986 0.000000 + 2 C -0.107771 0.000000 + 3 N -0.432121 0.000000 + 4 H 0.098993 0.000000 + 5 H 0.100854 0.000000 + 6 H 0.119069 0.000000 + 7 H 0.086727 0.000000 + 8 H 0.108053 0.000000 + 9 H 0.175828 0.000000 + 10 H 0.173354 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4683 Y 0.9998 Z -0.4334 + Tot 1.1861 + Quadrupole Moments (Debye-Ang) + XX -18.9043 XY -0.4991 YY -22.9239 + XZ 0.3935 YZ 1.3131 ZZ -19.9141 + Octopole Moments (Debye-Ang^2) + XXX -13.8333 XXY 2.4080 XYY -0.7498 + YYY 9.0127 XXZ 0.3785 XYZ -1.4859 + YYZ -2.2071 XZZ -4.4305 YZZ 1.9229 + ZZZ -2.9623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -160.8895 XXXY -2.9041 XXYY -39.3569 + XYYY -9.4946 YYYY -64.5966 XXXZ 10.9150 + XXYZ 0.0524 XYYZ 6.8822 YYYZ -2.5905 + XXZZ -34.8749 XYZZ -1.8596 YYZZ -19.0283 + XZZZ 13.7265 YZZZ -1.5213 ZZZZ -47.2256 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003434 0.0067367 -0.0044832 -0.0001161 -0.0001481 -0.0001023 + 2 -0.0008020 -0.0024211 0.0032804 0.0000676 -0.0000609 0.0000319 + 3 0.0014597 -0.0057878 -0.0013350 0.0000187 0.0000510 -0.0000248 + 7 8 9 10 + 1 -0.0024117 -0.0017357 0.0006964 0.0012205 + 2 0.0008436 0.0017057 -0.0008560 -0.0017892 + 3 0.0038170 -0.0003177 0.0024630 -0.0003440 + Max gradient component = 6.737E-03 + RMS gradient = 2.306E-03 + Gradient time: CPU 6.06 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2930530766 -0.1879778576 -0.2963294652 + 2 C 0.0233360819 0.3842734969 0.2992746319 + 3 N -1.0746558129 -0.5768494163 0.1954165915 + 4 H 2.1266626181 0.5028552813 -0.1803332957 + 5 H 1.1652411336 -0.3839745856 -1.3623790600 + 6 H 1.5394086462 -1.1294413624 0.1905730301 + 7 H -0.2189930798 1.3619808170 -0.1351065794 + 8 H 0.1702113735 0.5815556115 1.3631742905 + 9 H -1.8928409370 -0.2605760899 0.6964397765 + 10 H -1.3274262471 -0.7434483622 -0.7703721796 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152259275 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.951536 0.034819 0.045001 0.073088 0.080428 0.083033 + 0.083905 0.103538 0.133498 0.159841 0.160000 0.165847 + 0.231442 0.333285 0.340709 0.346592 0.348607 0.349699 + 0.351407 0.369870 0.454332 0.465761 1.059887 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00054288 + Step Taken. Stepsize is 0.120770 + + Maximum Tolerance Cnvgd? + Gradient 0.002356 0.000300 NO + Displacement 0.058928 0.001200 NO + Energy change -0.000527 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.124804 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2822689261 -0.1851386017 -0.2966363548 + 2 C 0.0177057625 0.3855265209 0.3144033577 + 3 N -1.0710539077 -0.5797245812 0.2065224216 + 4 H 2.1184105327 0.5039867275 -0.1882308621 + 5 H 1.1445696125 -0.3779150575 -1.3621841084 + 6 H 1.5345747161 -1.1282372296 0.1844220218 + 7 H -0.2022322277 1.3605798069 -0.1390944959 + 8 H 0.1821281056 0.5779157261 1.3772609534 + 9 H -1.9062168399 -0.2484791598 0.6667388482 + 10 H -1.2961578270 -0.7601166188 -0.7628440410 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2470684331 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515964 + N ( 3) 2.438646 1.459022 + H ( 4) 1.088934 2.163246 3.391599 + H ( 5) 1.091566 2.159539 2.722233 1.761898 + H ( 6) 1.088352 2.146920 2.662828 1.773102 1.762691 + H ( 7) 2.148909 1.097616 2.153853 2.474176 2.516384 3.052109 + H ( 8) 2.143477 1.092572 2.069112 2.491068 3.056872 2.482526 + H ( 9) 3.331448 2.056108 1.009465 4.182679 3.666140 3.584083 + H ( 10) 2.682580 2.049194 1.011377 3.686111 2.542132 3.007636 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749180 + H ( 9) 2.478306 2.355622 + H ( 10) 2.466392 2.925014 1.636353 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1001005331 3.50E-02 + 2 -134.9356940121 1.35E-02 + 3 -135.0996114802 4.03E-03 + 4 -135.1210945420 2.95E-03 + 5 -135.1523188743 2.70E-04 + 6 -135.1525770263 6.51E-05 + 7 -135.1525942664 1.33E-05 + 8 -135.1525950240 2.08E-06 + 9 -135.1525950416 7.62E-07 + 10 -135.1525950441 2.17E-07 + 11 -135.1525950443 3.12E-08 + 12 -135.1525950442 4.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 26.14 s + SCF energy in the final basis set = -135.1525950442 + Total energy in the final basis set = -135.1525950442 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.561 -0.533 + -0.489 -0.429 -0.425 -0.404 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.166 0.173 0.224 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.515 0.522 0.536 0.550 0.584 + 0.588 0.620 0.642 0.688 0.750 0.783 0.847 0.851 + 0.889 0.948 0.971 1.011 1.017 1.042 1.096 1.114 + 1.125 1.160 1.176 1.198 1.207 1.214 1.257 1.264 + 1.325 1.339 1.380 1.391 1.413 1.425 1.472 1.530 + 1.553 1.569 1.609 1.665 1.684 1.728 1.824 1.870 + 2.231 2.295 2.322 2.341 2.424 2.438 2.486 2.539 + 2.566 2.634 2.672 2.762 2.803 2.817 2.834 2.853 + 2.889 2.913 2.957 2.977 2.983 3.020 3.069 3.075 + 3.087 3.110 3.136 3.160 3.212 3.257 3.287 3.314 + 3.330 3.350 3.387 3.406 3.423 3.437 3.470 3.487 + 3.511 3.521 3.539 3.613 3.637 3.669 3.737 3.757 + 3.764 3.790 3.808 3.820 3.844 3.894 3.902 3.933 + 3.959 3.971 4.001 4.008 4.033 4.077 4.107 4.120 + 4.154 4.171 4.206 4.258 4.285 4.313 4.337 4.355 + 4.411 4.426 4.503 4.631 4.692 4.759 4.795 4.819 + 4.828 4.865 4.906 4.949 5.005 5.039 5.049 5.134 + 5.217 5.275 5.292 5.312 5.338 5.381 5.392 5.464 + 5.487 5.529 5.664 5.741 5.800 5.808 5.857 5.890 + 5.974 6.098 6.134 6.727 12.120 12.969 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.520 -0.984 -0.824 -0.686 -0.561 -0.533 + -0.489 -0.429 -0.425 -0.404 -0.302 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.148 0.166 0.173 0.224 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.515 0.522 0.536 0.550 0.584 + 0.588 0.620 0.642 0.688 0.750 0.783 0.847 0.851 + 0.889 0.948 0.971 1.011 1.017 1.042 1.096 1.114 + 1.125 1.160 1.176 1.198 1.207 1.214 1.257 1.264 + 1.325 1.339 1.380 1.391 1.413 1.425 1.472 1.530 + 1.553 1.569 1.609 1.665 1.684 1.728 1.824 1.870 + 2.231 2.295 2.322 2.341 2.424 2.438 2.486 2.539 + 2.566 2.634 2.672 2.762 2.803 2.817 2.834 2.853 + 2.889 2.913 2.957 2.977 2.983 3.020 3.069 3.075 + 3.087 3.110 3.136 3.160 3.212 3.257 3.287 3.314 + 3.330 3.350 3.387 3.406 3.423 3.437 3.470 3.487 + 3.511 3.521 3.539 3.613 3.637 3.669 3.737 3.757 + 3.764 3.790 3.808 3.820 3.844 3.894 3.902 3.933 + 3.959 3.971 4.001 4.008 4.033 4.077 4.107 4.120 + 4.154 4.171 4.206 4.258 4.285 4.313 4.337 4.355 + 4.411 4.426 4.503 4.631 4.692 4.759 4.795 4.819 + 4.828 4.865 4.906 4.949 5.005 5.039 5.049 5.134 + 5.217 5.275 5.292 5.312 5.338 5.381 5.392 5.464 + 5.487 5.529 5.664 5.741 5.800 5.808 5.857 5.890 + 5.974 6.098 6.134 6.727 12.120 12.969 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325819 0.000000 + 2 C -0.106268 0.000000 + 3 N -0.426308 0.000000 + 4 H 0.099123 0.000000 + 5 H 0.100518 0.000000 + 6 H 0.119014 0.000000 + 7 H 0.084915 0.000000 + 8 H 0.108798 0.000000 + 9 H 0.174386 0.000000 + 10 H 0.171640 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4640 Y 0.9991 Z -0.4866 + Tot 1.2043 + Quadrupole Moments (Debye-Ang) + XX -18.9259 XY -0.4999 YY -22.9106 + XZ 0.4642 YZ 1.3558 ZZ -20.0021 + Octopole Moments (Debye-Ang^2) + XXX -13.7822 XXY 2.5149 XYY -0.6886 + YYY 8.9113 XXZ 0.2086 XYZ -1.5556 + YYZ -2.4434 XZZ -4.1746 YZZ 1.9948 + ZZZ -3.3341 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.8501 XXXY -3.2692 XXYY -39.1578 + XYYY -9.4913 YYYY -64.7052 XXXZ 11.0147 + XXYZ 0.1241 XYYZ 6.9862 YYYZ -2.5483 + XXZZ -35.0027 XYZZ -1.9769 YYZZ -19.1762 + XZZZ 14.0194 YZZZ -1.4696 ZZZZ -47.7564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008354 0.0007094 -0.0025603 -0.0000080 0.0001346 -0.0002650 + 2 0.0004142 -0.0024360 0.0023394 -0.0000125 -0.0001204 0.0001209 + 3 0.0004668 -0.0023524 -0.0014897 -0.0001099 0.0000199 0.0000990 + 7 8 9 10 + 1 0.0004685 -0.0002604 0.0014592 0.0011574 + 2 0.0007893 0.0008213 -0.0009462 -0.0009701 + 3 0.0009999 0.0004260 0.0011089 0.0008316 + Max gradient component = 2.560E-03 + RMS gradient = 1.117E-03 + Gradient time: CPU 6.00 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2822689261 -0.1851386017 -0.2966363548 + 2 C 0.0177057625 0.3855265209 0.3144033577 + 3 N -1.0710539077 -0.5797245812 0.2065224216 + 4 H 2.1184105327 0.5039867275 -0.1882308621 + 5 H 1.1445696125 -0.3779150575 -1.3621841084 + 6 H 1.5345747161 -1.1282372296 0.1844220218 + 7 H -0.2022322277 1.3605798069 -0.1390944959 + 8 H 0.1821281056 0.5779157261 1.3772609534 + 9 H -1.9062168399 -0.2484791598 0.6667388482 + 10 H -1.2961578270 -0.7601166188 -0.7628440410 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152595044 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.937393 0.022249 0.045001 0.073606 0.081086 0.083035 + 0.083910 0.111006 0.139459 0.159950 0.160000 0.161083 + 0.166372 0.232424 0.334925 0.341062 0.346587 0.349004 + 0.349867 0.356135 0.370045 0.454594 0.474872 1.084647 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011607 + Step Taken. Stepsize is 0.065659 + + Maximum Tolerance Cnvgd? + Gradient 0.001326 0.000300 NO + Displacement 0.035507 0.001200 NO + Energy change -0.000336 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062182 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2799085668 -0.1849621724 -0.2964599136 + 2 C 0.0166098646 0.3852465972 0.3225219537 + 3 N -1.0697873411 -0.5821676425 0.2129323805 + 4 H 2.1156046814 0.5053794659 -0.1930506383 + 5 H 1.1345926441 -0.3765172193 -1.3613443078 + 6 H 1.5384581495 -1.1283753777 0.1812232622 + 7 H -0.2026715214 1.3565622103 -0.1388673885 + 8 H 0.1885899080 0.5756890685 1.3838265151 + 9 H -1.9136508751 -0.2371852764 0.6489416965 + 10 H -1.2836572236 -0.7652721208 -0.7593658193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2469311174 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517959 + N ( 3) 2.436868 1.458821 + H ( 4) 1.088877 2.164723 3.390325 + H ( 5) 1.091691 2.159994 2.716603 1.762111 + H ( 6) 1.088603 2.151055 2.665013 1.772663 1.762927 + H ( 7) 2.144569 1.097460 2.152749 2.470193 2.507247 3.051050 + H ( 8) 2.143112 1.091885 2.072472 2.490958 3.055746 2.484398 + H ( 9) 3.330966 2.054234 1.010556 4.182733 3.654101 3.595836 + H ( 10) 2.668878 2.045695 1.012241 3.672908 2.522190 2.996813 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755405 + H ( 9) 2.467413 2.370704 + H ( 10) 2.460839 2.925570 1.630674 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2581 shell pairs + There are 17713 function pairs ( 22189 Cartesian) + Smallest overlap matrix eigenvalue = 8.35E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0984367524 3.50E-02 + 2 -134.9354375516 1.35E-02 + 3 -135.0996153261 4.03E-03 + 4 -135.1211263661 2.95E-03 + 5 -135.1523930477 2.72E-04 + 6 -135.1526548299 6.53E-05 + 7 -135.1526721194 1.33E-05 + 8 -135.1526728772 2.07E-06 + 9 -135.1526728948 7.54E-07 + 10 -135.1526728972 2.19E-07 + 11 -135.1526728974 3.13E-08 + 12 -135.1526728973 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.42 s wall 25.65 s + SCF energy in the final basis set = -135.1526728973 + Total energy in the final basis set = -135.1526728973 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.404 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.147 0.166 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.513 0.522 0.536 0.549 0.584 + 0.588 0.620 0.641 0.688 0.748 0.784 0.848 0.850 + 0.889 0.947 0.971 1.010 1.015 1.045 1.097 1.113 + 1.123 1.161 1.176 1.197 1.208 1.214 1.257 1.264 + 1.325 1.338 1.380 1.389 1.411 1.426 1.473 1.530 + 1.551 1.569 1.610 1.666 1.683 1.729 1.822 1.870 + 2.230 2.296 2.323 2.344 2.422 2.436 2.483 2.538 + 2.568 2.633 2.670 2.762 2.803 2.817 2.834 2.853 + 2.890 2.910 2.956 2.975 2.983 3.019 3.068 3.074 + 3.087 3.110 3.137 3.158 3.212 3.257 3.288 3.313 + 3.332 3.353 3.385 3.405 3.423 3.437 3.469 3.486 + 3.509 3.517 3.537 3.613 3.639 3.670 3.734 3.759 + 3.763 3.792 3.808 3.822 3.842 3.893 3.896 3.930 + 3.959 3.968 4.001 4.007 4.033 4.077 4.105 4.119 + 4.153 4.172 4.203 4.259 4.283 4.313 4.335 4.355 + 4.422 4.424 4.506 4.634 4.693 4.759 4.796 4.819 + 4.827 4.860 4.905 4.947 5.007 5.037 5.047 5.136 + 5.215 5.273 5.292 5.313 5.339 5.383 5.389 5.465 + 5.487 5.532 5.656 5.740 5.799 5.807 5.852 5.886 + 5.972 6.092 6.131 6.730 12.128 12.957 13.441 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.560 -0.534 + -0.490 -0.429 -0.423 -0.404 -0.303 + -- Virtual -- + 0.068 0.103 0.110 0.132 0.147 0.166 0.173 0.223 + 0.246 0.296 0.309 0.349 0.371 0.380 0.441 0.463 + 0.474 0.496 0.506 0.513 0.522 0.536 0.549 0.584 + 0.588 0.620 0.641 0.688 0.748 0.784 0.848 0.850 + 0.889 0.947 0.971 1.010 1.015 1.045 1.097 1.113 + 1.123 1.161 1.176 1.197 1.208 1.214 1.257 1.264 + 1.325 1.338 1.380 1.389 1.411 1.426 1.473 1.530 + 1.551 1.569 1.610 1.666 1.683 1.729 1.822 1.870 + 2.230 2.296 2.323 2.344 2.422 2.436 2.483 2.538 + 2.568 2.633 2.670 2.762 2.803 2.817 2.834 2.853 + 2.890 2.910 2.956 2.975 2.983 3.019 3.068 3.074 + 3.087 3.110 3.137 3.158 3.212 3.257 3.288 3.313 + 3.332 3.353 3.385 3.405 3.423 3.437 3.469 3.486 + 3.509 3.517 3.537 3.613 3.639 3.670 3.734 3.759 + 3.763 3.792 3.808 3.822 3.842 3.893 3.896 3.930 + 3.959 3.968 4.001 4.007 4.033 4.077 4.105 4.119 + 4.153 4.172 4.203 4.259 4.283 4.313 4.335 4.355 + 4.422 4.424 4.506 4.634 4.693 4.759 4.796 4.819 + 4.827 4.860 4.905 4.947 5.007 5.037 5.047 5.136 + 5.215 5.273 5.292 5.313 5.339 5.383 5.389 5.465 + 5.487 5.532 5.656 5.740 5.799 5.807 5.852 5.886 + 5.972 6.092 6.131 6.730 12.128 12.957 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326887 0.000000 + 2 C -0.106770 0.000000 + 3 N -0.423507 0.000000 + 4 H 0.099427 0.000000 + 5 H 0.100294 0.000000 + 6 H 0.119283 0.000000 + 7 H 0.084930 0.000000 + 8 H 0.109529 0.000000 + 9 H 0.173208 0.000000 + 10 H 0.170493 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4525 Y 1.0161 Z -0.5188 + Tot 1.2273 + Quadrupole Moments (Debye-Ang) + XX -18.9313 XY -0.5494 YY -22.9155 + XZ 0.5240 YZ 1.3831 ZZ -20.0590 + Octopole Moments (Debye-Ang^2) + XXX -13.7658 XXY 2.6329 XYY -0.6393 + YYY 8.9407 XXZ 0.0764 XYZ -1.6040 + YYZ -2.5647 XZZ -4.0453 YZZ 2.0621 + ZZZ -3.5504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3115 XXXY -3.5207 XXYY -39.1428 + XYYY -9.5207 YYYY -64.7459 XXXZ 11.1787 + XXYZ 0.1824 XYYZ 7.0476 YYYZ -2.5247 + XXZZ -35.1930 XYZZ -2.0385 YYZZ -19.2562 + XZZZ 14.1995 YZZZ -1.4416 ZZZZ -48.0328 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004476 -0.0012207 -0.0007621 -0.0000433 0.0000480 -0.0000455 + 2 0.0002923 -0.0014167 0.0017100 -0.0000271 -0.0001293 -0.0000228 + 3 0.0001199 -0.0001921 -0.0010937 -0.0001075 -0.0000272 0.0000456 + 7 8 9 10 + 1 0.0007157 0.0002919 0.0009127 0.0005509 + 2 0.0004106 0.0003622 -0.0005671 -0.0006122 + 3 -0.0000361 0.0002009 0.0005266 0.0005635 + Max gradient component = 1.710E-03 + RMS gradient = 6.309E-04 + Gradient time: CPU 6.06 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2799085668 -0.1849621724 -0.2964599136 + 2 C 0.0166098646 0.3852465972 0.3225219537 + 3 N -1.0697873411 -0.5821676425 0.2129323805 + 4 H 2.1156046814 0.5053794659 -0.1930506383 + 5 H 1.1345926441 -0.3765172193 -1.3613443078 + 6 H 1.5384581495 -1.1283753777 0.1812232622 + 7 H -0.2026715214 1.3565622103 -0.1388673885 + 8 H 0.1885899080 0.5756890685 1.3838265151 + 9 H -1.9136508751 -0.2371852764 0.6489416965 + 10 H -1.2836572236 -0.7652721208 -0.7593658193 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152672897 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016067 0.045012 0.074373 0.081329 0.083135 0.083914 + 0.109741 0.135401 0.159900 0.160000 0.160004 0.162002 + 0.165005 0.233067 0.330121 0.340770 0.346617 0.348271 + 0.349739 0.350625 0.375825 0.454490 0.459691 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004914 + Step Taken. Stepsize is 0.043680 + + Maximum Tolerance Cnvgd? + Gradient 0.000859 0.000300 NO + Displacement 0.021813 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2802673173 -0.1850228224 -0.2967995820 + 2 C 0.0173213324 0.3842623283 0.3263394341 + 3 N -1.0694531781 -0.5852194019 0.2177837141 + 4 H 2.1154196079 0.5064128430 -0.1962781323 + 5 H 1.1305932418 -0.3764792310 -1.3611002927 + 6 H 1.5420583514 -1.1279931062 0.1799896099 + 7 H -0.2073533853 1.3526078037 -0.1376160573 + 8 H 0.1911997542 0.5735193968 1.3868645449 + 9 H -1.9177281924 -0.2281011819 0.6381467519 + 10 H -1.2783279961 -0.7655890955 -0.7569722501 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2146575519 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519020 + N ( 3) 2.438471 1.460397 + H ( 4) 1.088883 2.165656 3.392127 + H ( 5) 1.091693 2.159990 2.715999 1.762439 + H ( 6) 1.088603 2.152477 2.667588 1.772457 1.763246 + H ( 7) 2.145382 1.097008 2.150511 2.472804 2.505346 3.051999 + H ( 8) 2.143870 1.091222 2.073324 2.492683 3.055531 2.485259 + H ( 9) 3.332140 2.053443 1.011834 4.183546 3.648461 3.604142 + H ( 10) 2.663687 2.043142 1.013070 3.667409 2.513818 2.993963 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757801 + H ( 9) 2.454757 2.377131 + H ( 10) 2.453028 2.923826 1.626064 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0953603579 3.50E-02 + 2 -134.9351271644 1.35E-02 + 3 -135.0996180585 4.03E-03 + 4 -135.1211296433 2.95E-03 + 5 -135.1524184641 2.75E-04 + 6 -135.1526857802 6.55E-05 + 7 -135.1527031788 1.33E-05 + 8 -135.1527039400 2.09E-06 + 9 -135.1527039578 7.61E-07 + 10 -135.1527039603 2.20E-07 + 11 -135.1527039605 3.13E-08 + 12 -135.1527039604 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.63 s + SCF energy in the final basis set = -135.1527039604 + Total energy in the final basis set = -135.1527039604 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.512 0.522 0.536 0.549 0.584 + 0.588 0.619 0.641 0.687 0.747 0.784 0.848 0.850 + 0.890 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.258 1.265 + 1.325 1.338 1.380 1.388 1.410 1.426 1.472 1.530 + 1.550 1.569 1.610 1.666 1.680 1.729 1.820 1.869 + 2.230 2.296 2.322 2.346 2.420 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.852 + 2.891 2.907 2.956 2.972 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.212 3.257 3.289 3.312 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.487 + 3.507 3.513 3.535 3.611 3.639 3.671 3.732 3.760 + 3.761 3.792 3.806 3.824 3.842 3.889 3.894 3.930 + 3.958 3.966 4.001 4.006 4.033 4.076 4.105 4.117 + 4.150 4.172 4.201 4.259 4.281 4.313 4.334 4.354 + 4.420 4.433 4.506 4.637 4.694 4.760 4.797 4.819 + 4.827 4.858 4.903 4.947 5.009 5.036 5.046 5.137 + 5.212 5.271 5.292 5.313 5.339 5.382 5.388 5.463 + 5.489 5.535 5.648 5.738 5.797 5.806 5.849 5.881 + 5.969 6.085 6.127 6.733 12.126 12.932 13.436 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.246 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.512 0.522 0.536 0.549 0.584 + 0.588 0.619 0.641 0.687 0.747 0.784 0.848 0.850 + 0.890 0.947 0.971 1.009 1.015 1.047 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.258 1.265 + 1.325 1.338 1.380 1.388 1.410 1.426 1.472 1.530 + 1.550 1.569 1.610 1.666 1.680 1.729 1.820 1.869 + 2.230 2.296 2.322 2.346 2.420 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.852 + 2.891 2.907 2.956 2.972 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.212 3.257 3.289 3.312 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.487 + 3.507 3.513 3.535 3.611 3.639 3.671 3.732 3.760 + 3.761 3.792 3.806 3.824 3.842 3.889 3.894 3.930 + 3.958 3.966 4.001 4.006 4.033 4.076 4.105 4.117 + 4.150 4.172 4.201 4.259 4.281 4.313 4.334 4.354 + 4.420 4.433 4.506 4.637 4.694 4.760 4.797 4.819 + 4.827 4.858 4.903 4.947 5.009 5.036 5.046 5.137 + 5.212 5.271 5.292 5.313 5.339 5.382 5.388 5.463 + 5.489 5.535 5.648 5.738 5.797 5.806 5.849 5.881 + 5.969 6.085 6.127 6.733 12.126 12.932 13.436 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327216 0.000000 + 2 C -0.107894 0.000000 + 3 N -0.421835 0.000000 + 4 H 0.099771 0.000000 + 5 H 0.100222 0.000000 + 6 H 0.119566 0.000000 + 7 H 0.085530 0.000000 + 8 H 0.110057 0.000000 + 9 H 0.172294 0.000000 + 10 H 0.169507 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4398 Y 1.0389 Z -0.5410 + Tot 1.2511 + Quadrupole Moments (Debye-Ang) + XX -18.9326 XY -0.6063 YY -22.9313 + XZ 0.5652 YZ 1.3991 ZZ -20.0971 + Octopole Moments (Debye-Ang^2) + XXX -13.7501 XXY 2.7523 XYY -0.5990 + YYY 9.0306 XXZ -0.0226 XYZ -1.6380 + YYZ -2.6308 XZZ -3.9714 YZZ 2.1211 + ZZZ -3.6820 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.2622 XXXY -3.7312 XXYY -39.2007 + XYYY -9.5969 YYYY -64.7874 XXXZ 11.3522 + XXYZ 0.2310 XYYZ 7.0956 YYYZ -2.4831 + XXZZ -35.3592 XYZZ -2.0961 YYZZ -19.3128 + XZZZ 14.3382 YZZZ -1.4013 ZZZZ -48.1935 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000965 -0.0011424 0.0000899 -0.0000170 -0.0000453 0.0000218 + 2 0.0000121 -0.0004485 0.0008731 -0.0000152 -0.0001028 -0.0000228 + 3 -0.0000753 0.0005520 -0.0004029 -0.0001110 -0.0000313 0.0000285 + 7 8 9 10 + 1 0.0003751 0.0002679 0.0001952 0.0001583 + 2 0.0000618 0.0000355 -0.0001747 -0.0002184 + 3 -0.0003248 -0.0000644 0.0001753 0.0002539 + Max gradient component = 1.142E-03 + RMS gradient = 3.342E-04 + Gradient time: CPU 6.06 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2802673173 -0.1850228224 -0.2967995820 + 2 C 0.0173213324 0.3842623283 0.3263394341 + 3 N -1.0694531781 -0.5852194019 0.2177837141 + 4 H 2.1154196079 0.5064128430 -0.1962781323 + 5 H 1.1305932418 -0.3764792310 -1.3611002927 + 6 H 1.5420583514 -1.1279931062 0.1799896099 + 7 H -0.2073533853 1.3526078037 -0.1376160573 + 8 H 0.1911997542 0.5735193968 1.3868645449 + 9 H -1.9177281924 -0.2281011819 0.6381467519 + 10 H -1.2783279961 -0.7655890955 -0.7569722501 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152703960 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015653 0.045037 0.068733 0.079918 0.083108 0.083920 + 0.095063 0.133406 0.159611 0.159996 0.160377 0.161892 + 0.165419 0.231170 0.328808 0.340080 0.346348 0.346828 + 0.349209 0.350174 0.373526 0.453958 0.458822 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001097 + Step Taken. Stepsize is 0.015889 + + Maximum Tolerance Cnvgd? + Gradient 0.000542 0.000300 NO + Displacement 0.007944 0.001200 NO + Energy change -0.000031 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012538 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2809571269 -0.1850506499 -0.2971166837 + 2 C 0.0182729409 0.3837807768 0.3264194580 + 3 N -1.0692363427 -0.5871637220 0.2192402819 + 4 H 2.1160051026 0.5065311435 -0.1968358793 + 5 H 1.1308541381 -0.3768005519 -1.3612441389 + 6 H 1.5429768449 -1.1277587121 0.1799967677 + 7 H -0.2108326505 1.3513015801 -0.1364816963 + 8 H 0.1911558242 0.5728881438 1.3870375532 + 9 H -1.9176931835 -0.2246240854 0.6357317325 + 10 H -1.2784629480 -0.7647063902 -0.7563896545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1952418266 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518795 + N ( 3) 2.439617 1.461813 + H ( 4) 1.088874 2.165489 3.393383 + H ( 5) 1.091635 2.159752 2.717091 1.762567 + H ( 6) 1.088572 2.151956 2.667853 1.772362 1.763294 + H ( 7) 2.147468 1.096751 2.149661 2.476177 2.507290 3.053154 + H ( 8) 2.144415 1.091128 2.073176 2.493612 3.055813 2.485270 + H ( 9) 3.332137 2.052753 1.012314 4.183118 3.647562 3.605494 + H ( 10) 2.664125 2.042798 1.013485 3.667637 2.514185 2.994854 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757451 + H ( 9) 2.448107 2.376495 + H ( 10) 2.449818 2.922878 1.624286 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.36E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0938140138 3.50E-02 + 2 -134.9349873630 1.35E-02 + 3 -135.0996175390 4.03E-03 + 4 -135.1211238670 2.95E-03 + 5 -135.1524219514 2.76E-04 + 6 -135.1526922445 6.56E-05 + 7 -135.1527097297 1.33E-05 + 8 -135.1527104940 2.10E-06 + 9 -135.1527105119 7.68E-07 + 10 -135.1527105144 2.20E-07 + 11 -135.1527105147 3.12E-08 + 12 -135.1527105146 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 25.62 s + SCF energy in the final basis set = -135.1527105146 + Total energy in the final basis set = -135.1527105146 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.522 0.536 0.549 0.584 + 0.589 0.619 0.641 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.410 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.679 1.729 1.820 1.869 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.851 + 2.891 2.906 2.956 2.971 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.792 3.805 3.824 3.842 3.888 3.893 3.931 + 3.958 3.966 4.001 4.007 4.032 4.076 4.105 4.116 + 4.149 4.171 4.200 4.259 4.281 4.314 4.333 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.798 4.819 + 4.827 4.858 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.382 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.968 6.081 6.125 6.734 12.120 12.916 13.438 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.522 0.536 0.549 0.584 + 0.589 0.619 0.641 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.410 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.679 1.729 1.820 1.869 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.816 2.834 2.851 + 2.891 2.906 2.956 2.971 2.983 3.019 3.068 3.074 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.792 3.805 3.824 3.842 3.888 3.893 3.931 + 3.958 3.966 4.001 4.007 4.032 4.076 4.105 4.116 + 4.149 4.171 4.200 4.259 4.281 4.314 4.333 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.798 4.819 + 4.827 4.858 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.382 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.968 6.081 6.125 6.734 12.120 12.916 13.438 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327163 0.000000 + 2 C -0.108563 0.000000 + 3 N -0.421385 0.000000 + 4 H 0.099893 0.000000 + 5 H 0.100268 0.000000 + 6 H 0.119695 0.000000 + 7 H 0.086006 0.000000 + 8 H 0.110203 0.000000 + 9 H 0.171899 0.000000 + 10 H 0.169147 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4341 Y 1.0514 Z -0.5475 + Tot 1.2624 + Quadrupole Moments (Debye-Ang) + XX -18.9341 XY -0.6339 YY -22.9404 + XZ 0.5776 YZ 1.4049 ZZ -20.1083 + Octopole Moments (Debye-Ang^2) + XXX -13.7392 XXY 2.8047 XYY -0.5862 + YYY 9.0937 XXZ -0.0559 XYZ -1.6491 + YYZ -2.6416 XZZ -3.9566 YZZ 2.1449 + ZZZ -3.7094 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3546 XXXY -3.8228 XXYY -39.2402 + XYYY -9.6519 YYYY -64.8313 XXXZ 11.4299 + XXYZ 0.2538 XYYZ 7.1111 YYYZ -2.4577 + XXZZ -35.4108 XYZZ -2.1224 YYZZ -19.3328 + XZZZ 14.3772 YZZZ -1.3803 ZZZZ -48.2219 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001657 -0.0003662 0.0001040 -0.0000206 -0.0000653 0.0000187 + 2 -0.0001186 0.0000057 0.0002914 -0.0000135 -0.0000946 -0.0000079 + 3 -0.0000735 0.0002946 -0.0000407 -0.0000973 -0.0000055 0.0000339 + 7 8 9 10 + 1 0.0000606 0.0001010 -0.0000011 0.0000030 + 2 -0.0000230 -0.0000060 0.0000448 -0.0000781 + 3 -0.0001604 -0.0000951 0.0000669 0.0000770 + Max gradient component = 3.662E-04 + RMS gradient = 1.235E-04 + Gradient time: CPU 6.04 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2809571269 -0.1850506499 -0.2971166837 + 2 C 0.0182729409 0.3837807768 0.3264194580 + 3 N -1.0692363427 -0.5871637220 0.2192402819 + 4 H 2.1160051026 0.5065311435 -0.1968358793 + 5 H 1.1308541381 -0.3768005519 -1.3612441389 + 6 H 1.5429768449 -1.1277587121 0.1799967677 + 7 H -0.2108326505 1.3513015801 -0.1364816963 + 8 H 0.1911558242 0.5728881438 1.3870375532 + 9 H -1.9176931835 -0.2246240854 0.6357317325 + 10 H -1.2784629480 -0.7647063902 -0.7563896545 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152710515 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016733 0.043679 0.055731 0.079169 0.082977 0.083916 + 0.094160 0.134110 0.159572 0.159999 0.160240 0.161748 + 0.165395 0.231052 0.331610 0.338964 0.345406 0.346771 + 0.349005 0.350093 0.361418 0.454457 0.461393 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000114 + Step Taken. Stepsize is 0.004286 + + Maximum Tolerance Cnvgd? + Gradient 0.000217 0.000300 YES + Displacement 0.002304 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003716 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1915356228 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518427 + N ( 3) 2.439846 1.462299 + H ( 4) 1.088881 2.165355 3.393767 + H ( 5) 1.091614 2.159655 2.717859 1.762558 + H ( 6) 1.088563 2.151311 2.667204 1.772292 1.763230 + H ( 7) 2.148114 1.096705 2.149848 2.477422 2.508342 3.053329 + H ( 8) 2.144483 1.091224 2.073052 2.493749 3.056003 2.485076 + H ( 9) 3.332005 2.052750 1.012360 4.183047 3.648131 3.604696 + H ( 10) 2.664805 2.042863 1.013536 3.668443 2.515538 2.995081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756924 + H ( 9) 2.447251 2.375607 + H ( 10) 2.449535 2.922621 1.624029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.37E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0935802886 3.50E-02 + 2 -134.9349591164 1.35E-02 + 3 -135.0996119335 4.03E-03 + 4 -135.1211207783 2.95E-03 + 5 -135.1524219720 2.76E-04 + 6 -135.1526928756 6.57E-05 + 7 -135.1527103915 1.33E-05 + 8 -135.1527111569 2.11E-06 + 9 -135.1527111749 7.70E-07 + 10 -135.1527111774 2.19E-07 + 11 -135.1527111777 3.12E-08 + 12 -135.1527111775 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.71 s + SCF energy in the final basis set = -135.1527111775 + Total energy in the final basis set = -135.1527111775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327121 0.000000 + 2 C -0.108699 0.000000 + 3 N -0.421383 0.000000 + 4 H 0.099909 0.000000 + 5 H 0.100308 0.000000 + 6 H 0.119711 0.000000 + 7 H 0.086146 0.000000 + 8 H 0.110182 0.000000 + 9 H 0.171848 0.000000 + 10 H 0.169100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4334 Y 1.0539 Z -0.5476 + Tot 1.2643 + Quadrupole Moments (Debye-Ang) + XX -18.9334 XY -0.6377 YY -22.9427 + XZ 0.5771 YZ 1.4055 ZZ -20.1089 + Octopole Moments (Debye-Ang^2) + XXX -13.7363 XXY 2.8109 XYY -0.5862 + YYY 9.1101 XXZ -0.0572 XYZ -1.6488 + YYZ -2.6379 XZZ -3.9587 YZZ 2.1480 + ZZZ -3.7053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3768 XXXY -3.8372 XXYY -39.2506 + XYYY -9.6714 YYYY -64.8520 XXXZ 11.4407 + XXYZ 0.2577 XYYZ 7.1124 YYYZ -2.4489 + XXZZ -35.4095 XYZZ -2.1286 YYZZ -19.3360 + XZZZ 14.3783 YZZZ -1.3740 ZZZZ -48.2151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000558 0.0000134 -0.0000336 -0.0000057 -0.0000514 -0.0000005 + 2 -0.0000772 0.0000404 0.0001034 -0.0000244 -0.0000994 0.0000035 + 3 -0.0000304 -0.0000010 0.0000509 -0.0000937 0.0000038 0.0000432 + 7 8 9 10 + 1 0.0000027 0.0000314 -0.0000095 -0.0000027 + 2 0.0000007 0.0000285 0.0000735 -0.0000489 + 3 -0.0000427 -0.0000475 0.0000549 0.0000627 + Max gradient component = 1.034E-04 + RMS gradient = 4.857E-05 + Gradient time: CPU 5.84 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152711178 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 60.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016742 0.034115 0.060051 0.079093 0.082870 0.083869 + 0.097337 0.134049 0.158413 0.159875 0.160013 0.161521 + 0.165392 0.232899 0.327620 0.339723 0.346595 0.347786 + 0.347964 0.349672 0.353243 0.454375 0.458930 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001727 + + Maximum Tolerance Cnvgd? + Gradient 0.000041 0.000300 YES + Displacement 0.001093 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518427 + N ( 3) 2.439846 1.462299 + H ( 4) 1.088881 2.165355 3.393767 + H ( 5) 1.091614 2.159655 2.717859 1.762558 + H ( 6) 1.088563 2.151311 2.667204 1.772292 1.763230 + H ( 7) 2.148114 1.096705 2.149848 2.477422 2.508342 3.053329 + H ( 8) 2.144483 1.091224 2.073052 2.493749 3.056003 2.485076 + H ( 9) 3.332005 2.052750 1.012360 4.183047 3.648131 3.604696 + H ( 10) 2.664805 2.042863 1.013536 3.668443 2.515538 2.995081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756924 + H ( 9) 2.447251 2.375607 + H ( 10) 2.449535 2.922621 1.624029 + + Final energy is -135.152711177539 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091224 +H 1 1.096705 2 106.836333 +N 1 1.462299 2 107.665502 3 122.290838 0 +H 4 1.012360 1 110.783623 2 -60.560113 0 +H 4 1.013536 1 109.874731 2 -178.051444 0 +C 1 1.518427 2 109.430662 3 -118.336909 0 +H 7 1.088563 1 110.127277 2 -61.067301 0 +H 7 1.088881 1 111.231016 2 59.842670 0 +H 7 1.091614 1 110.608975 2 179.692486 0 +$end + +PES scan, value: 60.0000 energy: -135.1527111775 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518427 + N ( 3) 2.439846 1.462299 + H ( 4) 1.088881 2.165355 3.393767 + H ( 5) 1.091614 2.159655 2.717859 1.762558 + H ( 6) 1.088563 2.151311 2.667204 1.772292 1.763230 + H ( 7) 2.148114 1.096705 2.149848 2.477422 2.508342 3.053329 + H ( 8) 2.144483 1.091224 2.073052 2.493749 3.056003 2.485076 + H ( 9) 3.332005 2.052750 1.012360 4.183047 3.648131 3.604696 + H ( 10) 2.664805 2.042863 1.013536 3.668443 2.515538 2.995081 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756924 + H ( 9) 2.447251 2.375607 + H ( 10) 2.449535 2.922621 1.624029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0935802885 3.50E-02 + 2 -134.9349591164 1.35E-02 + 3 -135.0996119335 4.03E-03 + 4 -135.1211207783 2.95E-03 + 5 -135.1524219720 2.76E-04 + 6 -135.1526928756 6.57E-05 + 7 -135.1527103915 1.33E-05 + 8 -135.1527111569 2.11E-06 + 9 -135.1527111749 7.70E-07 + 10 -135.1527111774 2.19E-07 + 11 -135.1527111777 3.12E-08 + 12 -135.1527111775 4.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.42 s + SCF energy in the final basis set = -135.1527111775 + Total energy in the final basis set = -135.1527111775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.520 -0.984 -0.824 -0.686 -0.559 -0.534 + -0.489 -0.430 -0.423 -0.405 -0.304 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.165 0.173 0.222 + 0.245 0.296 0.309 0.349 0.371 0.380 0.440 0.462 + 0.474 0.496 0.506 0.511 0.523 0.536 0.548 0.584 + 0.589 0.619 0.640 0.687 0.746 0.784 0.848 0.850 + 0.890 0.946 0.971 1.009 1.015 1.048 1.097 1.112 + 1.122 1.162 1.175 1.197 1.208 1.214 1.259 1.266 + 1.325 1.338 1.380 1.388 1.409 1.425 1.472 1.530 + 1.549 1.570 1.610 1.667 1.678 1.728 1.820 1.868 + 2.230 2.297 2.322 2.347 2.419 2.435 2.481 2.536 + 2.570 2.633 2.670 2.761 2.802 2.815 2.834 2.851 + 2.891 2.905 2.956 2.971 2.983 3.019 3.068 3.073 + 3.088 3.110 3.137 3.158 3.213 3.257 3.289 3.311 + 3.333 3.354 3.383 3.404 3.424 3.437 3.469 3.488 + 3.507 3.512 3.534 3.610 3.637 3.671 3.732 3.760 + 3.761 3.791 3.805 3.823 3.842 3.888 3.893 3.931 + 3.958 3.967 4.001 4.007 4.032 4.076 4.105 4.115 + 4.149 4.171 4.200 4.259 4.282 4.314 4.334 4.353 + 4.419 4.436 4.506 4.638 4.694 4.761 4.797 4.819 + 4.827 4.859 4.901 4.947 5.010 5.035 5.045 5.137 + 5.211 5.271 5.292 5.312 5.339 5.381 5.388 5.461 + 5.490 5.535 5.644 5.737 5.797 5.806 5.847 5.879 + 5.967 6.080 6.125 6.734 12.118 12.912 13.440 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327121 0.000000 + 2 C -0.108699 0.000000 + 3 N -0.421383 0.000000 + 4 H 0.099909 0.000000 + 5 H 0.100308 0.000000 + 6 H 0.119711 0.000000 + 7 H 0.086146 0.000000 + 8 H 0.110182 0.000000 + 9 H 0.171848 0.000000 + 10 H 0.169100 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.4334 Y 1.0539 Z -0.5476 + Tot 1.2643 + Quadrupole Moments (Debye-Ang) + XX -18.9334 XY -0.6377 YY -22.9427 + XZ 0.5771 YZ 1.4055 ZZ -20.1089 + Octopole Moments (Debye-Ang^2) + XXX -13.7363 XXY 2.8109 XYY -0.5862 + YYY 9.1101 XXZ -0.0572 XYZ -1.6488 + YYZ -2.6379 XZZ -3.9587 YZZ 2.1480 + ZZZ -3.7053 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.3768 XXXY -3.8372 XXYY -39.2506 + XYYY -9.6714 YYYY -64.8520 XXXZ 11.4407 + XXYZ 0.2577 XYYZ 7.1124 YYYZ -2.4489 + XXZZ -35.4095 XYZZ -2.1286 YYZZ -19.3360 + XZZZ 14.3783 YZZZ -1.3740 ZZZZ -48.2151 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000558 0.0000134 -0.0000336 -0.0000057 -0.0000514 -0.0000005 + 2 -0.0000772 0.0000404 0.0001034 -0.0000244 -0.0000994 0.0000035 + 3 -0.0000304 -0.0000010 0.0000509 -0.0000937 0.0000038 0.0000432 + 7 8 9 10 + 1 0.0000027 0.0000314 -0.0000095 -0.0000027 + 2 0.0000007 0.0000285 0.0000735 -0.0000489 + 3 -0.0000427 -0.0000475 0.0000549 0.0000627 + Max gradient component = 1.034E-04 + RMS gradient = 4.857E-05 + Gradient time: CPU 6.01 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2811137479 -0.1849504429 -0.2972450443 + 2 C 0.0186025774 0.3837503637 0.3258656061 + 3 N -1.0691443855 -0.5877352773 0.2193782009 + 4 H 2.1164290376 0.5062538345 -0.1965136442 + 5 H 1.1316082100 -0.3767642451 -1.3614242768 + 6 H 1.5425319039 -1.1277134481 0.1800670909 + 7 H -0.2116165088 1.3513489563 -0.1362097965 + 8 H 0.1908345216 0.5730725761 1.3866496414 + 9 H -1.9172528885 -0.2245225456 0.6361058751 + 10 H -1.2791093624 -0.7643422387 -0.7563159122 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152711178 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 60.000 70.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056570 0.072968 0.081299 0.082951 + 0.083838 0.100282 0.132872 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218600 0.305185 0.340492 0.346267 + 0.346716 0.349423 0.349793 0.366780 0.453856 0.455796 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01568821 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01434442 + Step Taken. Stepsize is 0.171947 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171944 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.193790 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2935871816 -0.1877989723 -0.3053209203 + 2 C 0.0277095371 0.3845667340 0.3072885302 + 3 N -1.0843483906 -0.5608407944 0.2184714244 + 4 H 2.1321221149 0.4972029757 -0.1900419760 + 5 H 1.1552363428 -0.3711760740 -1.3724941933 + 6 H 1.5434219572 -1.1355906458 0.1682378247 + 7 H -0.2430002000 1.3686337217 -0.0940926291 + 8 H 0.1807208023 0.5704243260 1.3716603513 + 9 H -1.9298642239 -0.1971796503 0.6399976821 + 10 H -1.2715882682 -0.8198440877 -0.7433483534 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0117302801 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518334 + N ( 3) 2.463351 1.462312 + H ( 4) 1.088879 2.165312 3.410575 + H ( 5) 1.091617 2.159661 2.753704 1.762550 + H ( 6) 1.088570 2.151185 2.690360 1.772272 1.763200 + H ( 7) 2.197317 1.096713 2.128012 2.531759 2.572220 3.087274 + H ( 8) 2.150730 1.091257 2.051830 2.500448 3.060503 2.493124 + H ( 9) 3.359219 2.069111 1.012339 4.203673 3.687580 3.628621 + H ( 10) 2.677961 2.059762 1.013528 3.691342 2.546881 2.975730 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721949 + H ( 9) 2.415817 2.362015 + H ( 10) 2.503789 2.918100 1.653688 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.60E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0876664808 3.49E-02 + 2 -134.9345284750 1.34E-02 + 3 -135.0988913982 4.01E-03 + 4 -135.1201597577 2.94E-03 + 5 -135.1512246764 2.72E-04 + 6 -135.1514857604 6.45E-05 + 7 -135.1515027188 1.30E-05 + 8 -135.1515034460 2.21E-06 + 9 -135.1515034650 8.24E-07 + 10 -135.1515034679 2.09E-07 + 11 -135.1515034681 2.99E-08 + 12 -135.1515034680 4.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.59 s + SCF energy in the final basis set = -135.1515034680 + Total energy in the final basis set = -135.1515034680 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.980 -0.823 -0.688 -0.559 -0.529 + -0.490 -0.431 -0.428 -0.404 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.164 0.173 0.223 + 0.247 0.295 0.307 0.347 0.369 0.385 0.439 0.462 + 0.475 0.495 0.506 0.513 0.524 0.533 0.551 0.584 + 0.590 0.621 0.646 0.686 0.739 0.793 0.838 0.845 + 0.891 0.947 0.972 1.011 1.021 1.042 1.092 1.108 + 1.119 1.156 1.170 1.195 1.202 1.218 1.257 1.272 + 1.326 1.346 1.380 1.386 1.414 1.424 1.466 1.531 + 1.556 1.571 1.612 1.659 1.689 1.728 1.828 1.859 + 2.227 2.287 2.321 2.339 2.411 2.431 2.499 2.537 + 2.554 2.634 2.681 2.751 2.805 2.809 2.831 2.848 + 2.886 2.911 2.954 2.978 2.989 3.019 3.068 3.071 + 3.084 3.110 3.131 3.161 3.220 3.257 3.278 3.312 + 3.330 3.346 3.389 3.401 3.418 3.439 3.473 3.493 + 3.504 3.515 3.550 3.600 3.632 3.667 3.741 3.747 + 3.756 3.778 3.796 3.828 3.840 3.890 3.896 3.938 + 3.965 3.976 4.006 4.011 4.045 4.077 4.106 4.123 + 4.152 4.153 4.202 4.254 4.281 4.301 4.332 4.360 + 4.393 4.429 4.499 4.633 4.689 4.757 4.790 4.816 + 4.835 4.867 4.901 4.944 5.015 5.046 5.054 5.133 + 5.216 5.269 5.283 5.306 5.312 5.360 5.388 5.448 + 5.481 5.509 5.668 5.737 5.789 5.809 5.860 5.891 + 5.969 6.099 6.136 6.704 12.116 12.898 13.431 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.980 -0.823 -0.688 -0.559 -0.529 + -0.490 -0.431 -0.428 -0.404 -0.297 + -- Virtual -- + 0.068 0.102 0.110 0.132 0.147 0.164 0.173 0.223 + 0.247 0.295 0.307 0.347 0.369 0.385 0.439 0.462 + 0.475 0.495 0.506 0.513 0.524 0.533 0.551 0.584 + 0.590 0.621 0.646 0.686 0.739 0.793 0.838 0.845 + 0.891 0.947 0.972 1.011 1.021 1.042 1.092 1.108 + 1.119 1.156 1.170 1.195 1.202 1.218 1.257 1.272 + 1.326 1.346 1.380 1.386 1.414 1.424 1.466 1.531 + 1.556 1.571 1.612 1.659 1.689 1.728 1.828 1.859 + 2.227 2.287 2.321 2.339 2.411 2.431 2.499 2.537 + 2.554 2.634 2.681 2.751 2.805 2.809 2.831 2.848 + 2.886 2.911 2.954 2.978 2.989 3.019 3.068 3.071 + 3.084 3.110 3.131 3.161 3.220 3.257 3.278 3.312 + 3.330 3.346 3.389 3.401 3.418 3.439 3.473 3.493 + 3.504 3.515 3.550 3.600 3.632 3.667 3.741 3.747 + 3.756 3.778 3.796 3.828 3.840 3.890 3.896 3.938 + 3.965 3.976 4.006 4.011 4.045 4.077 4.106 4.123 + 4.152 4.153 4.202 4.254 4.281 4.301 4.332 4.360 + 4.393 4.429 4.499 4.633 4.689 4.757 4.790 4.816 + 4.835 4.867 4.901 4.944 5.015 5.046 5.054 5.133 + 5.216 5.269 5.283 5.306 5.312 5.360 5.388 5.448 + 5.481 5.509 5.668 5.737 5.789 5.809 5.860 5.891 + 5.969 6.099 6.136 6.704 12.116 12.898 13.431 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.328762 0.000000 + 2 C -0.102492 0.000000 + 3 N -0.436186 0.000000 + 4 H 0.102009 0.000000 + 5 H 0.100662 0.000000 + 6 H 0.121047 0.000000 + 7 H 0.086357 0.000000 + 8 H 0.107479 0.000000 + 9 H 0.177141 0.000000 + 10 H 0.172744 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3779 Y 0.9409 Z -0.5454 + Tot 1.1513 + Quadrupole Moments (Debye-Ang) + XX -18.8503 XY -0.6369 YY -22.6730 + XZ 0.4649 YZ 1.5619 ZZ -20.2348 + Octopole Moments (Debye-Ang^2) + XXX -13.5482 XXY 2.6839 XYY -0.8806 + YYY 8.3646 XXZ 0.2144 XYZ -1.8151 + YYZ -2.5365 XZZ -3.9511 YZZ 1.9844 + ZZZ -3.4832 + Hexadecapole Moments (Debye-Ang^3) + XXXX -160.1598 XXXY -3.3288 XXYY -39.2836 + XYYY -8.9967 YYYY -63.5941 XXXZ 11.4519 + XXYZ 0.3744 XYYZ 7.3899 YYYZ -2.4203 + XXZZ -35.8399 XYZZ -2.0004 YYZZ -19.1704 + XZZZ 14.5955 YZZZ -1.5707 ZZZZ -48.1478 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0035106 0.0096079 -0.0048539 0.0004558 -0.0003014 0.0005522 + 2 -0.0021034 -0.0036165 0.0069949 -0.0000636 -0.0000465 -0.0002400 + 3 0.0017672 -0.0094984 0.0005279 -0.0001611 0.0001127 -0.0003216 + 7 8 9 10 + 1 -0.0060388 -0.0035009 -0.0013724 0.0019408 + 2 0.0005245 0.0016564 -0.0003143 -0.0027916 + 3 0.0067904 -0.0012566 0.0034012 -0.0013618 + Max gradient component = 9.608E-03 + RMS gradient = 3.721E-03 + Gradient time: CPU 6.02 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2935871816 -0.1877989723 -0.3053209203 + 2 C 0.0277095371 0.3845667340 0.3072885302 + 3 N -1.0843483906 -0.5608407944 0.2184714244 + 4 H 2.1321221149 0.4972029757 -0.1900419760 + 5 H 1.1552363428 -0.3711760740 -1.3724941933 + 6 H 1.5434219572 -1.1355906458 0.1682378247 + 7 H -0.2430002000 1.3686337217 -0.0940926291 + 8 H 0.1807208023 0.5704243260 1.3716603513 + 9 H -1.9298642239 -0.1971796503 0.6399976821 + 10 H -1.2715882682 -0.8198440877 -0.7433483534 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151503468 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 69.852 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.962190 0.044999 0.061410 0.073608 0.082231 0.082987 + 0.083843 0.116408 0.139897 0.160000 0.161328 0.227816 + 0.312273 0.340628 0.346269 0.347828 0.349512 0.349836 + 0.367021 0.454332 0.459468 1.044093 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003499 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080036 + Step Taken. Stepsize is 0.078604 + + Maximum Tolerance Cnvgd? + Gradient 0.006330 0.000300 NO + Displacement 0.032603 0.001200 NO + Energy change 0.001208 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.107519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2803434628 -0.1850464067 -0.3053671073 + 2 C 0.0252829908 0.3895009865 0.3160787810 + 3 N -1.0784513025 -0.5640060346 0.2206690952 + 4 H 2.1217864852 0.4961127510 -0.1916949780 + 5 H 1.1367359001 -0.3651539459 -1.3725105661 + 6 H 1.5255792323 -1.1347898268 0.1662408215 + 7 H -0.2205174423 1.3765256414 -0.0954769953 + 8 H 0.1924592470 0.5725635808 1.3803559600 + 9 H -1.9314347573 -0.1990649345 0.6208778662 + 10 H -1.2477869629 -0.8382442783 -0.7388151367 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1876737080 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.513762 + N ( 3) 2.446270 1.461680 + H ( 4) 1.088543 2.159752 3.396383 + H ( 5) 1.091722 2.157815 2.735840 1.762507 + H ( 6) 1.088378 2.144016 2.666408 1.772970 1.763886 + H ( 7) 2.176039 1.097276 2.145148 2.504151 2.550764 3.069862 + H ( 8) 2.144558 1.092770 2.062008 2.489878 3.057654 2.483212 + H ( 9) 3.342700 2.065928 1.010411 4.191915 3.662629 3.610155 + H ( 10) 2.646883 2.059336 1.012172 3.665225 2.512237 2.932341 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.730603 + H ( 9) 2.433698 2.383934 + H ( 10) 2.524752 2.924991 1.650663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0965624159 3.50E-02 + 2 -134.9354661109 1.35E-02 + 3 -135.0993123560 4.02E-03 + 4 -135.1206493116 2.95E-03 + 5 -135.1517730583 2.70E-04 + 6 -135.1520304225 6.47E-05 + 7 -135.1520474133 1.30E-05 + 8 -135.1520481365 2.16E-06 + 9 -135.1520481551 7.88E-07 + 10 -135.1520481578 2.13E-07 + 11 -135.1520481580 3.05E-08 + 12 -135.1520481579 4.76E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.22 s wall 25.70 s + SCF energy in the final basis set = -135.1520481579 + Total energy in the final basis set = -135.1520481579 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.981 -0.824 -0.688 -0.560 -0.531 + -0.492 -0.430 -0.425 -0.405 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.164 0.173 0.223 + 0.247 0.295 0.308 0.349 0.370 0.383 0.441 0.463 + 0.472 0.495 0.506 0.512 0.525 0.534 0.552 0.584 + 0.590 0.620 0.646 0.688 0.737 0.797 0.842 0.847 + 0.890 0.949 0.974 1.009 1.019 1.047 1.094 1.107 + 1.121 1.159 1.173 1.194 1.204 1.219 1.253 1.268 + 1.325 1.344 1.379 1.386 1.413 1.425 1.468 1.531 + 1.553 1.569 1.611 1.661 1.691 1.730 1.827 1.863 + 2.228 2.291 2.324 2.341 2.415 2.433 2.495 2.540 + 2.556 2.634 2.679 2.753 2.804 2.811 2.833 2.848 + 2.886 2.912 2.956 2.981 2.989 3.020 3.070 3.072 + 3.083 3.110 3.132 3.162 3.217 3.255 3.279 3.313 + 3.336 3.353 3.388 3.400 3.418 3.438 3.471 3.491 + 3.507 3.515 3.552 3.606 3.642 3.668 3.740 3.751 + 3.760 3.786 3.802 3.826 3.838 3.891 3.894 3.935 + 3.962 3.975 4.007 4.011 4.043 4.080 4.107 4.125 + 4.152 4.159 4.200 4.256 4.283 4.303 4.332 4.365 + 4.400 4.434 4.503 4.630 4.686 4.760 4.796 4.817 + 4.834 4.861 4.903 4.942 5.010 5.043 5.057 5.130 + 5.220 5.272 5.287 5.312 5.322 5.368 5.395 5.459 + 5.481 5.516 5.675 5.742 5.790 5.806 5.856 5.894 + 5.975 6.102 6.137 6.709 12.141 12.927 13.468 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.522 -0.981 -0.824 -0.688 -0.560 -0.531 + -0.492 -0.430 -0.425 -0.405 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.164 0.173 0.223 + 0.247 0.295 0.308 0.349 0.370 0.383 0.441 0.463 + 0.472 0.495 0.506 0.512 0.525 0.534 0.552 0.584 + 0.590 0.620 0.646 0.688 0.737 0.797 0.842 0.847 + 0.890 0.949 0.974 1.009 1.019 1.047 1.094 1.107 + 1.121 1.159 1.173 1.194 1.204 1.219 1.253 1.268 + 1.325 1.344 1.379 1.386 1.413 1.425 1.468 1.531 + 1.553 1.569 1.611 1.661 1.691 1.730 1.827 1.863 + 2.228 2.291 2.324 2.341 2.415 2.433 2.495 2.540 + 2.556 2.634 2.679 2.753 2.804 2.811 2.833 2.848 + 2.886 2.912 2.956 2.981 2.989 3.020 3.070 3.072 + 3.083 3.110 3.132 3.162 3.217 3.255 3.279 3.313 + 3.336 3.353 3.388 3.400 3.418 3.438 3.471 3.491 + 3.507 3.515 3.552 3.606 3.642 3.668 3.740 3.751 + 3.760 3.786 3.802 3.826 3.838 3.891 3.894 3.935 + 3.962 3.975 4.007 4.011 4.043 4.080 4.107 4.125 + 4.152 4.159 4.200 4.256 4.283 4.303 4.332 4.365 + 4.400 4.434 4.503 4.630 4.686 4.760 4.796 4.817 + 4.834 4.861 4.903 4.942 5.010 5.043 5.057 5.130 + 5.220 5.272 5.287 5.312 5.322 5.368 5.395 5.459 + 5.481 5.516 5.675 5.742 5.790 5.806 5.856 5.894 + 5.975 6.102 6.137 6.709 12.141 12.927 13.468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.329910 0.000000 + 2 C -0.100322 0.000000 + 3 N -0.433187 0.000000 + 4 H 0.101271 0.000000 + 5 H 0.100136 0.000000 + 6 H 0.120886 0.000000 + 7 H 0.085025 0.000000 + 8 H 0.107369 0.000000 + 9 H 0.176268 0.000000 + 10 H 0.172465 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3818 Y 0.9253 Z -0.5675 + Tot 1.1506 + Quadrupole Moments (Debye-Ang) + XX -18.9132 XY -0.5703 YY -22.6152 + XZ 0.5071 YZ 1.5809 ZZ -20.2793 + Octopole Moments (Debye-Ang^2) + XXX -13.5297 XXY 2.6669 XYY -0.8888 + YYY 8.2322 XXZ 0.1459 XYZ -1.8283 + YYZ -2.6545 XZZ -3.7852 YZZ 1.9888 + ZZZ -3.6458 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.9549 XXXY -3.5435 XXYY -38.9649 + XYYY -9.0227 YYYY -63.8651 XXXZ 11.3791 + XXYZ 0.3695 XYYZ 7.3802 YYYZ -2.4446 + XXZZ -35.6700 XYZZ -2.0787 YYZZ -19.2699 + XZZZ 14.5760 YZZZ -1.6044 ZZZZ -48.4089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003529 0.0073320 -0.0050275 -0.0001165 -0.0001310 -0.0000966 + 2 -0.0009170 -0.0030391 0.0043563 0.0000718 -0.0001080 0.0000334 + 3 0.0015271 -0.0075860 -0.0011559 -0.0000025 0.0000558 -0.0000083 + 7 8 9 10 + 1 -0.0027748 -0.0018815 0.0004467 0.0018962 + 2 0.0012529 0.0016928 -0.0006245 -0.0027186 + 3 0.0051342 -0.0002704 0.0024846 -0.0001785 + Max gradient component = 7.586E-03 + RMS gradient = 2.765E-03 + Gradient time: CPU 5.89 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2803434628 -0.1850464067 -0.3053671073 + 2 C 0.0252829908 0.3895009865 0.3160787810 + 3 N -1.0784513025 -0.5640060346 0.2206690952 + 4 H 2.1217864852 0.4961127510 -0.1916949780 + 5 H 1.1367359001 -0.3651539459 -1.3725105661 + 6 H 1.5255792323 -1.1347898268 0.1662408215 + 7 H -0.2205174423 1.3765256414 -0.0954769953 + 8 H 0.1924592470 0.5725635808 1.3803559600 + 9 H -1.9314347573 -0.1990649345 0.6208778662 + 10 H -1.2477869629 -0.8382442783 -0.7388151367 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152048158 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953139 0.035496 0.045016 0.072362 0.080406 0.083014 + 0.083840 0.102828 0.133625 0.159905 0.160000 0.164550 + 0.234661 0.333449 0.340645 0.346265 0.348625 0.349649 + 0.351720 0.373541 0.453735 0.464520 1.058191 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056619 + Step Taken. Stepsize is 0.121806 + + Maximum Tolerance Cnvgd? + Gradient 0.002422 0.000300 NO + Displacement 0.061848 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.127453 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2694170805 -0.1821660143 -0.3052994379 + 2 C 0.0197076569 0.3905877288 0.3318026536 + 3 N -1.0765647809 -0.5656076015 0.2308505627 + 4 H 2.1136209114 0.4968621371 -0.1987122594 + 5 H 1.1154848026 -0.3576997890 -1.3718924513 + 6 H 1.5202676809 -1.1340760279 0.1593789374 + 7 H -0.2031118122 1.3746485045 -0.1007027608 + 8 H 0.2051022874 0.5689499175 1.3945102194 + 9 H -1.9425902748 -0.1886474728 0.5880588246 + 10 H -1.2173366988 -0.8544538495 -0.7276365477 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3010487989 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515163 + N ( 3) 2.436825 1.458189 + H ( 4) 1.088632 2.162687 3.389786 + H ( 5) 1.091846 2.159453 2.723434 1.761506 + H ( 6) 1.088570 2.146162 2.659286 1.772077 1.763916 + H ( 7) 2.152643 1.097764 2.153472 2.479388 2.521042 3.054730 + H ( 8) 2.141563 1.093404 2.069781 2.487167 3.056217 2.481029 + H ( 9) 3.333935 2.061988 1.009800 4.188291 3.636181 3.615105 + H ( 10) 2.610418 2.050078 1.010914 3.633331 2.470604 2.891274 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746840 + H ( 9) 2.438047 2.415968 + H ( 10) 2.527963 2.924537 1.643273 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.26E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1020256339 3.51E-02 + 2 -134.9358659354 1.35E-02 + 3 -135.0996209347 4.02E-03 + 4 -135.1210348050 2.94E-03 + 5 -135.1521198721 2.68E-04 + 6 -135.1523743818 6.45E-05 + 7 -135.1523912508 1.30E-05 + 8 -135.1523919684 2.13E-06 + 9 -135.1523919868 7.59E-07 + 10 -135.1523919892 2.18E-07 + 11 -135.1523919895 3.08E-08 + 12 -135.1523919894 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.82 s + SCF energy in the final basis set = -135.1523919894 + Total energy in the final basis set = -135.1523919894 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.983 -0.824 -0.687 -0.560 -0.533 + -0.492 -0.431 -0.422 -0.407 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.247 0.295 0.309 0.349 0.371 0.382 0.442 0.462 + 0.470 0.495 0.505 0.509 0.525 0.535 0.553 0.583 + 0.590 0.619 0.646 0.688 0.734 0.801 0.842 0.849 + 0.889 0.948 0.975 1.007 1.016 1.053 1.095 1.105 + 1.120 1.161 1.175 1.192 1.207 1.220 1.249 1.266 + 1.325 1.342 1.379 1.383 1.411 1.427 1.471 1.531 + 1.551 1.566 1.609 1.661 1.691 1.735 1.825 1.867 + 2.228 2.294 2.328 2.345 2.414 2.434 2.489 2.542 + 2.561 2.633 2.675 2.752 2.804 2.814 2.834 2.849 + 2.888 2.912 2.956 2.982 2.988 3.019 3.064 3.076 + 3.087 3.110 3.134 3.160 3.214 3.254 3.280 3.313 + 3.342 3.361 3.384 3.397 3.418 3.440 3.470 3.489 + 3.507 3.510 3.551 3.611 3.651 3.671 3.736 3.756 + 3.763 3.793 3.806 3.832 3.834 3.878 3.895 3.928 + 3.960 3.969 4.006 4.012 4.043 4.084 4.105 4.126 + 4.152 4.165 4.198 4.256 4.282 4.304 4.329 4.368 + 4.419 4.434 4.508 4.632 4.687 4.764 4.800 4.818 + 4.829 4.853 4.902 4.936 5.008 5.039 5.059 5.135 + 5.218 5.271 5.292 5.317 5.334 5.369 5.394 5.469 + 5.481 5.526 5.676 5.745 5.789 5.804 5.848 5.894 + 5.981 6.101 6.141 6.717 12.169 12.963 13.463 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.521 -0.983 -0.824 -0.687 -0.560 -0.533 + -0.492 -0.431 -0.422 -0.407 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.247 0.295 0.309 0.349 0.371 0.382 0.442 0.462 + 0.470 0.495 0.505 0.509 0.525 0.535 0.553 0.583 + 0.590 0.619 0.646 0.688 0.734 0.801 0.842 0.849 + 0.889 0.948 0.975 1.007 1.016 1.053 1.095 1.105 + 1.120 1.161 1.175 1.192 1.207 1.220 1.249 1.266 + 1.325 1.342 1.379 1.383 1.411 1.427 1.471 1.531 + 1.551 1.566 1.609 1.661 1.691 1.735 1.825 1.867 + 2.228 2.294 2.328 2.345 2.414 2.434 2.489 2.542 + 2.561 2.633 2.675 2.752 2.804 2.814 2.834 2.849 + 2.888 2.912 2.956 2.982 2.988 3.019 3.064 3.076 + 3.087 3.110 3.134 3.160 3.214 3.254 3.280 3.313 + 3.342 3.361 3.384 3.397 3.418 3.440 3.470 3.489 + 3.507 3.510 3.551 3.611 3.651 3.671 3.736 3.756 + 3.763 3.793 3.806 3.832 3.834 3.878 3.895 3.928 + 3.960 3.969 4.006 4.012 4.043 4.084 4.105 4.126 + 4.152 4.165 4.198 4.256 4.282 4.304 4.329 4.368 + 4.419 4.434 4.508 4.632 4.687 4.764 4.800 4.818 + 4.829 4.853 4.902 4.936 5.008 5.039 5.059 5.135 + 5.218 5.271 5.292 5.317 5.334 5.369 5.394 5.469 + 5.481 5.526 5.676 5.745 5.789 5.804 5.848 5.894 + 5.981 6.101 6.141 6.717 12.169 12.963 13.463 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331923 0.000000 + 2 C -0.098699 0.000000 + 3 N -0.427679 0.000000 + 4 H 0.101441 0.000000 + 5 H 0.099481 0.000000 + 6 H 0.120745 0.000000 + 7 H 0.083246 0.000000 + 8 H 0.107405 0.000000 + 9 H 0.174976 0.000000 + 10 H 0.171007 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3709 Y 0.9217 Z -0.6205 + Tot 1.1714 + Quadrupole Moments (Debye-Ang) + XX -18.9488 XY -0.5756 YY -22.5864 + XZ 0.5949 YZ 1.6010 ZZ -20.3746 + Octopole Moments (Debye-Ang^2) + XXX -13.4341 XXY 2.7856 XYY -0.8224 + YYY 8.0952 XXZ -0.0779 XYZ -1.8771 + YYZ -2.8775 XZZ -3.5091 YZZ 2.0573 + ZZZ -4.0119 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0623 XXXY -3.9297 XXYY -38.7880 + XYYY -9.0078 YYYY -63.8760 XXXZ 11.5828 + XXYZ 0.4220 XYYZ 7.4505 YYYZ -2.4303 + XXZZ -35.8380 XYZZ -2.1944 YYZZ -19.4144 + XZZZ 14.8280 YZZZ -1.5773 ZZZZ -48.9484 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007834 0.0013994 -0.0032033 0.0000051 0.0001112 -0.0002565 + 2 0.0003764 -0.0030358 0.0035115 -0.0000024 -0.0001581 0.0001414 + 3 0.0005844 -0.0037127 -0.0019051 -0.0001534 0.0000118 0.0001063 + 7 8 9 10 + 1 0.0000432 -0.0002747 0.0009601 0.0019989 + 2 0.0011986 0.0007786 -0.0009165 -0.0018937 + 3 0.0020762 0.0005184 0.0013834 0.0010908 + Max gradient component = 3.713E-03 + RMS gradient = 1.545E-03 + Gradient time: CPU 6.08 s wall 6.59 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2694170805 -0.1821660143 -0.3052994379 + 2 C 0.0197076569 0.3905877288 0.3318026536 + 3 N -1.0765647809 -0.5656076015 0.2308505627 + 4 H 2.1136209114 0.4968621371 -0.1987122594 + 5 H 1.1154848026 -0.3576997890 -1.3718924513 + 6 H 1.5202676809 -1.1340760279 0.1593789374 + 7 H -0.2031118122 1.3746485045 -0.1007027608 + 8 H 0.2051022874 0.5689499175 1.3945102194 + 9 H -1.9425902748 -0.1886474728 0.5880588246 + 10 H -1.2173366988 -0.8544538495 -0.7276365477 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152391989 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941068 0.022941 0.045019 0.073518 0.081308 0.083013 + 0.083865 0.110676 0.139461 0.159990 0.160000 0.161915 + 0.164553 0.236822 0.334649 0.341016 0.346263 0.349302 + 0.349660 0.357506 0.373064 0.455088 0.470355 1.079578 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000050 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011289 + Step Taken. Stepsize is 0.063417 + + Maximum Tolerance Cnvgd? + Gradient 0.001197 0.000300 NO + Displacement 0.035324 0.001200 NO + Energy change -0.000344 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059409 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2674857465 -0.1820054709 -0.3051904046 + 2 C 0.0185425353 0.3893187599 0.3392214961 + 3 N -1.0768002460 -0.5677227998 0.2371923593 + 4 H 2.1104774045 0.4989582707 -0.2018486671 + 5 H 1.1073465815 -0.3554374959 -1.3712708477 + 6 H 1.5247392013 -1.1343247474 0.1557744509 + 7 H -0.2038779170 1.3697339238 -0.1009931295 + 8 H 0.2113561427 0.5660433403 1.4000599705 + 9 H -1.9468870882 -0.1762175255 0.5696832835 + 10 H -1.2083855073 -0.8599487223 -0.7222707707 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2946494963 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517082 + N ( 3) 2.436931 1.458120 + H ( 4) 1.088589 2.163555 3.389588 + H ( 5) 1.091902 2.160079 2.720793 1.761764 + H ( 6) 1.088843 2.150296 2.663771 1.771609 1.764299 + H ( 7) 2.148139 1.097485 2.151767 2.474806 2.511798 3.053581 + H ( 8) 2.140763 1.092606 2.072929 2.485412 3.054865 2.482836 + H ( 9) 3.331311 2.058120 1.010385 4.184893 3.623226 3.625118 + H ( 10) 2.600673 2.047630 1.011573 3.623854 2.457305 2.883785 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752569 + H ( 9) 2.424429 2.428681 + H ( 10) 2.523194 2.924621 1.637687 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1006926532 3.50E-02 + 2 -134.9357627778 1.35E-02 + 3 -135.0997225043 4.02E-03 + 4 -135.1211287753 2.94E-03 + 5 -135.1521966492 2.70E-04 + 6 -135.1524542155 6.45E-05 + 7 -135.1524710947 1.30E-05 + 8 -135.1524718129 2.13E-06 + 9 -135.1524718313 7.54E-07 + 10 -135.1524718337 2.20E-07 + 11 -135.1524718339 3.09E-08 + 12 -135.1524718339 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.39 s wall 26.62 s + SCF energy in the final basis set = -135.1524718339 + Total energy in the final basis set = -135.1524718339 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.559 -0.533 + -0.493 -0.431 -0.421 -0.407 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.246 0.295 0.310 0.349 0.371 0.382 0.442 0.461 + 0.470 0.495 0.505 0.508 0.524 0.535 0.553 0.583 + 0.590 0.618 0.645 0.687 0.733 0.802 0.841 0.851 + 0.889 0.948 0.975 1.006 1.014 1.057 1.094 1.104 + 1.119 1.162 1.175 1.191 1.208 1.220 1.249 1.266 + 1.325 1.341 1.379 1.380 1.409 1.427 1.472 1.532 + 1.549 1.566 1.609 1.661 1.689 1.735 1.823 1.867 + 2.228 2.295 2.328 2.347 2.412 2.434 2.486 2.542 + 2.563 2.632 2.673 2.752 2.804 2.813 2.834 2.849 + 2.889 2.909 2.955 2.981 2.987 3.019 3.062 3.078 + 3.087 3.110 3.135 3.159 3.213 3.255 3.281 3.312 + 3.344 3.365 3.381 3.396 3.418 3.442 3.471 3.489 + 3.506 3.506 3.548 3.610 3.653 3.673 3.733 3.756 + 3.764 3.795 3.804 3.833 3.835 3.871 3.895 3.925 + 3.958 3.968 4.006 4.012 4.042 4.084 4.104 4.125 + 4.149 4.167 4.195 4.257 4.280 4.304 4.327 4.367 + 4.427 4.435 4.509 4.636 4.688 4.765 4.801 4.819 + 4.827 4.849 4.903 4.933 5.009 5.037 5.059 5.139 + 5.216 5.270 5.292 5.319 5.338 5.368 5.392 5.471 + 5.481 5.529 5.671 5.743 5.787 5.802 5.844 5.890 + 5.982 6.096 6.139 6.721 12.171 12.955 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.559 -0.533 + -0.493 -0.431 -0.421 -0.407 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.133 0.147 0.163 0.174 0.223 + 0.246 0.295 0.310 0.349 0.371 0.382 0.442 0.461 + 0.470 0.495 0.505 0.508 0.524 0.535 0.553 0.583 + 0.590 0.618 0.645 0.687 0.733 0.802 0.841 0.851 + 0.889 0.948 0.975 1.006 1.014 1.057 1.094 1.104 + 1.119 1.162 1.175 1.191 1.208 1.220 1.249 1.266 + 1.325 1.341 1.379 1.380 1.409 1.427 1.472 1.532 + 1.549 1.566 1.609 1.661 1.689 1.735 1.823 1.867 + 2.228 2.295 2.328 2.347 2.412 2.434 2.486 2.542 + 2.563 2.632 2.673 2.752 2.804 2.813 2.834 2.849 + 2.889 2.909 2.955 2.981 2.987 3.019 3.062 3.078 + 3.087 3.110 3.135 3.159 3.213 3.255 3.281 3.312 + 3.344 3.365 3.381 3.396 3.418 3.442 3.471 3.489 + 3.506 3.506 3.548 3.610 3.653 3.673 3.733 3.756 + 3.764 3.795 3.804 3.833 3.835 3.871 3.895 3.925 + 3.958 3.968 4.006 4.012 4.042 4.084 4.104 4.125 + 4.149 4.167 4.195 4.257 4.280 4.304 4.327 4.367 + 4.427 4.435 4.509 4.636 4.688 4.765 4.801 4.819 + 4.827 4.849 4.903 4.933 5.009 5.037 5.059 5.139 + 5.216 5.270 5.292 5.319 5.338 5.368 5.392 5.471 + 5.481 5.529 5.671 5.743 5.787 5.802 5.844 5.890 + 5.982 6.096 6.139 6.721 12.171 12.955 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332547 0.000000 + 2 C -0.099277 0.000000 + 3 N -0.424711 0.000000 + 4 H 0.101737 0.000000 + 5 H 0.099243 0.000000 + 6 H 0.120905 0.000000 + 7 H 0.083230 0.000000 + 8 H 0.107802 0.000000 + 9 H 0.173663 0.000000 + 10 H 0.169955 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3556 Y 0.9392 Z -0.6538 + Tot 1.1983 + Quadrupole Moments (Debye-Ang) + XX -18.9692 XY -0.6312 YY -22.5828 + XZ 0.6688 YZ 1.6215 ZZ -20.4322 + Octopole Moments (Debye-Ang^2) + XXX -13.3694 XXY 2.9227 XYY -0.7716 + YYY 8.1262 XXZ -0.2482 XYZ -1.9233 + YYZ -2.9883 XZZ -3.3738 YZZ 2.1269 + ZZZ -4.2172 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.8203 XXXY -4.2200 XXYY -38.7880 + XYYY -9.0389 YYYY -63.8483 XXXZ 11.8602 + XXYZ 0.4980 XYYZ 7.5075 YYYZ -2.3974 + XXZZ -36.0517 XYZZ -2.2563 YYZZ -19.4862 + XZZZ 15.0009 YZZZ -1.5422 ZZZZ -49.2091 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003853 -0.0004614 -0.0017241 -0.0000474 0.0000382 -0.0000405 + 2 0.0002974 -0.0020897 0.0030716 0.0000081 -0.0001541 0.0000040 + 3 0.0002253 -0.0014518 -0.0016645 -0.0001350 -0.0000231 0.0000618 + 7 8 9 10 + 1 0.0002381 0.0002561 0.0006495 0.0014768 + 2 0.0007971 0.0003265 -0.0005813 -0.0016794 + 3 0.0010514 0.0002287 0.0008430 0.0008641 + Max gradient component = 3.072E-03 + RMS gradient = 1.024E-03 + Gradient time: CPU 6.11 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2674857465 -0.1820054709 -0.3051904046 + 2 C 0.0185425353 0.3893187599 0.3392214961 + 3 N -1.0768002460 -0.5677227998 0.2371923593 + 4 H 2.1104774045 0.4989582707 -0.2018486671 + 5 H 1.1073465815 -0.3554374959 -1.3712708477 + 6 H 1.5247392013 -1.1343247474 0.1557744509 + 7 H -0.2038779170 1.3697339238 -0.1009931295 + 8 H 0.2113561427 0.5660433403 1.4000599705 + 9 H -1.9468870882 -0.1762175255 0.5696832835 + 10 H -1.2083855073 -0.8599487223 -0.7222707707 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152471834 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014546 0.045074 0.074670 0.081681 0.083189 0.083818 + 0.109640 0.135168 0.159811 0.159999 0.160001 0.162840 + 0.164719 0.235366 0.330089 0.340427 0.346299 0.347651 + 0.349819 0.350354 0.380571 0.453740 0.462076 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007160 + Step Taken. Stepsize is 0.058828 + + Maximum Tolerance Cnvgd? + Gradient 0.000909 0.000300 NO + Displacement 0.030075 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.050848 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2676759550 -0.1821099646 -0.3057854666 + 2 C 0.0190058184 0.3871428274 0.3439435885 + 3 N -1.0776688559 -0.5714228052 0.2444714187 + 4 H 2.1092010255 0.5010033510 -0.2044594037 + 5 H 1.1031853146 -0.3543174652 -1.3713381476 + 6 H 1.5297479784 -1.1340288454 0.1534019287 + 7 H -0.2091310281 1.3639805929 -0.0998982903 + 8 H 0.2151741041 0.5629597309 1.4034408395 + 9 H -1.9496127633 -0.1633516874 0.5539588287 + 10 H -1.2035806955 -0.8614582018 -0.7173775552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2555491079 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518346 + N ( 3) 2.440285 1.459945 + H ( 4) 1.088612 2.163938 3.392311 + H ( 5) 1.091840 2.160417 2.722885 1.762171 + H ( 6) 1.088891 2.152350 2.668978 1.771203 1.764862 + H ( 7) 2.147963 1.096929 2.149124 2.475950 2.508243 3.054163 + H ( 8) 2.141108 1.091755 2.074000 2.485261 3.054400 2.484043 + H ( 9) 3.330234 2.054899 1.011232 4.182169 3.614251 3.634365 + H ( 10) 2.595772 2.044535 1.012486 3.618551 2.450719 2.881603 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755477 + H ( 9) 2.406148 2.436278 + H ( 10) 2.514516 2.922277 1.631016 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.21E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0976527809 3.50E-02 + 2 -134.9355062199 1.35E-02 + 3 -135.0998067597 4.01E-03 + 4 -135.1211937048 2.94E-03 + 5 -135.1522335175 2.73E-04 + 6 -135.1524971326 6.47E-05 + 7 -135.1525141015 1.30E-05 + 8 -135.1525148243 2.16E-06 + 9 -135.1525148429 7.64E-07 + 10 -135.1525148453 2.20E-07 + 11 -135.1525148456 3.07E-08 + 12 -135.1525148455 4.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.62 s + SCF energy in the final basis set = -135.1525148455 + Total energy in the final basis set = -135.1525148455 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.442 0.460 + 0.470 0.495 0.504 0.506 0.524 0.535 0.552 0.583 + 0.591 0.618 0.645 0.685 0.731 0.802 0.839 0.852 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.119 1.163 1.175 1.191 1.208 1.221 1.249 1.268 + 1.325 1.341 1.377 1.380 1.408 1.427 1.471 1.531 + 1.548 1.567 1.608 1.661 1.685 1.735 1.821 1.867 + 2.227 2.296 2.326 2.348 2.410 2.433 2.485 2.542 + 2.565 2.632 2.672 2.750 2.804 2.812 2.834 2.848 + 2.891 2.905 2.955 2.978 2.987 3.019 3.061 3.078 + 3.088 3.110 3.136 3.158 3.214 3.255 3.282 3.311 + 3.344 3.367 3.378 3.395 3.418 3.443 3.472 3.489 + 3.501 3.505 3.544 3.607 3.652 3.675 3.731 3.754 + 3.766 3.796 3.801 3.833 3.837 3.866 3.894 3.925 + 3.955 3.968 4.006 4.012 4.042 4.083 4.104 4.122 + 4.145 4.166 4.192 4.256 4.279 4.305 4.326 4.366 + 4.426 4.445 4.509 4.639 4.691 4.766 4.802 4.818 + 4.826 4.846 4.902 4.932 5.009 5.036 5.060 5.142 + 5.214 5.268 5.292 5.320 5.339 5.367 5.389 5.470 + 5.483 5.533 5.662 5.741 5.787 5.800 5.840 5.885 + 5.980 6.087 6.135 6.726 12.164 12.928 13.446 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.302 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.442 0.460 + 0.470 0.495 0.504 0.506 0.524 0.535 0.552 0.583 + 0.591 0.618 0.645 0.685 0.731 0.802 0.839 0.852 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.119 1.163 1.175 1.191 1.208 1.221 1.249 1.268 + 1.325 1.341 1.377 1.380 1.408 1.427 1.471 1.531 + 1.548 1.567 1.608 1.661 1.685 1.735 1.821 1.867 + 2.227 2.296 2.326 2.348 2.410 2.433 2.485 2.542 + 2.565 2.632 2.672 2.750 2.804 2.812 2.834 2.848 + 2.891 2.905 2.955 2.978 2.987 3.019 3.061 3.078 + 3.088 3.110 3.136 3.158 3.214 3.255 3.282 3.311 + 3.344 3.367 3.378 3.395 3.418 3.443 3.472 3.489 + 3.501 3.505 3.544 3.607 3.652 3.675 3.731 3.754 + 3.766 3.796 3.801 3.833 3.837 3.866 3.894 3.925 + 3.955 3.968 4.006 4.012 4.042 4.083 4.104 4.122 + 4.145 4.166 4.192 4.256 4.279 4.305 4.326 4.366 + 4.426 4.445 4.509 4.639 4.691 4.766 4.802 4.818 + 4.826 4.846 4.902 4.932 5.009 5.036 5.060 5.142 + 5.214 5.268 5.292 5.320 5.339 5.367 5.389 5.470 + 5.483 5.533 5.662 5.741 5.787 5.800 5.840 5.885 + 5.980 6.087 6.135 6.726 12.164 12.928 13.446 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332691 0.000000 + 2 C -0.100782 0.000000 + 3 N -0.421895 0.000000 + 4 H 0.102130 0.000000 + 5 H 0.099153 0.000000 + 6 H 0.121149 0.000000 + 7 H 0.083823 0.000000 + 8 H 0.108283 0.000000 + 9 H 0.172211 0.000000 + 10 H 0.168619 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3360 Y 0.9682 Z -0.6868 + Tot 1.2337 + Quadrupole Moments (Debye-Ang) + XX -18.9873 XY -0.7069 YY -22.5948 + XZ 0.7400 YZ 1.6400 ZZ -20.4852 + Octopole Moments (Debye-Ang^2) + XXX -13.2956 XXY 3.0912 XYY -0.7157 + YYY 8.2410 XXZ -0.4205 XYZ -1.9688 + YYZ -3.0738 XZZ -3.2617 YZZ 2.2090 + ZZZ -4.4003 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.9424 XXXY -4.5353 XXYY -38.8587 + XYYY -9.1371 YYYY -63.8511 XXXZ 12.2091 + XXYZ 0.5830 XYYZ 7.5746 YYYZ -2.3261 + XXZZ -36.2883 XYZZ -2.3330 YYZZ -19.5611 + XZZZ 15.1991 YZZZ -1.4715 ZZZZ -49.4322 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002067 -0.0006234 -0.0009706 -0.0000433 -0.0000438 0.0000632 + 2 0.0000337 -0.0010722 0.0021868 0.0000427 -0.0001080 0.0000025 + 3 -0.0000908 -0.0004430 -0.0006087 -0.0001091 -0.0000130 0.0000586 + 7 8 9 10 + 1 -0.0000696 0.0002746 0.0001977 0.0010086 + 2 0.0003778 -0.0000714 -0.0001611 -0.0012307 + 3 0.0006253 -0.0001108 0.0001691 0.0005224 + Max gradient component = 2.187E-03 + RMS gradient = 6.177E-04 + Gradient time: CPU 6.02 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2676759550 -0.1821099646 -0.3057854666 + 2 C 0.0190058184 0.3871428274 0.3439435885 + 3 N -1.0776688559 -0.5714228052 0.2444714187 + 4 H 2.1092010255 0.5010033510 -0.2044594037 + 5 H 1.1031853146 -0.3543174652 -1.3713381476 + 6 H 1.5297479784 -1.1340288454 0.1534019287 + 7 H -0.2091310281 1.3639805929 -0.0998982903 + 8 H 0.2151741041 0.5629597309 1.4034408395 + 9 H -1.9496127633 -0.1633516874 0.5539588287 + 10 H -1.2035806955 -0.8614582018 -0.7173775552 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152514846 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014889 0.045186 0.069471 0.080154 0.083110 0.083840 + 0.098163 0.133880 0.159669 0.159999 0.160102 0.163174 + 0.164544 0.233529 0.329427 0.339805 0.346028 0.346599 + 0.349639 0.349947 0.381153 0.452562 0.461063 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001314 + Step Taken. Stepsize is 0.015882 + + Maximum Tolerance Cnvgd? + Gradient 0.000654 0.000300 NO + Displacement 0.008571 0.001200 NO + Energy change -0.000043 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011497 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2683528345 -0.1822122253 -0.3062147113 + 2 C 0.0199767509 0.3867297825 0.3435393352 + 3 N -1.0775972996 -0.5732901662 0.2462660351 + 4 H 2.1098575201 0.5008709388 -0.2044725398 + 5 H 1.1041153736 -0.3545221666 -1.3717136761 + 6 H 1.5302904254 -1.1339430600 0.1533719535 + 7 H -0.2125794068 1.3630156908 -0.0987078804 + 8 H 0.2151280980 0.5629239196 1.4031278833 + 9 H -1.9492182154 -0.1608403609 0.5520360612 + 10 H -1.2043292275 -0.8603348200 -0.7168747202 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2343233008 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517998 + N ( 3) 2.441651 1.461427 + H ( 4) 1.088616 2.163550 3.393649 + H ( 5) 1.091766 2.160302 2.724993 1.762290 + H ( 6) 1.088863 2.151664 2.669090 1.771036 1.764939 + H ( 7) 2.150337 1.096722 2.148614 2.479555 2.510810 3.055477 + H ( 8) 2.141579 1.091722 2.073753 2.485604 3.054792 2.484130 + H ( 9) 3.330137 2.054515 1.011599 4.181658 3.614024 3.634947 + H ( 10) 2.596661 2.044156 1.012964 3.619291 2.452260 2.882765 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754591 + H ( 9) 2.400316 2.435690 + H ( 10) 2.511769 2.921461 1.629198 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0960837180 3.50E-02 + 2 -134.9353542471 1.35E-02 + 3 -135.0997978013 4.01E-03 + 4 -135.1211886550 2.94E-03 + 5 -135.1522388761 2.74E-04 + 6 -135.1525054155 6.49E-05 + 7 -135.1525224721 1.30E-05 + 8 -135.1525231985 2.17E-06 + 9 -135.1525232174 7.71E-07 + 10 -135.1525232198 2.20E-07 + 11 -135.1525232201 3.07E-08 + 12 -135.1525232200 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.62 s + SCF energy in the final basis set = -135.1525232200 + Total energy in the final basis set = -135.1525232200 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.552 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.249 1.269 + 1.325 1.341 1.376 1.381 1.408 1.427 1.470 1.531 + 1.548 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.812 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.019 3.061 3.077 + 3.089 3.110 3.136 3.158 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.606 3.651 3.675 3.731 3.753 + 3.766 3.796 3.799 3.833 3.836 3.865 3.893 3.926 + 3.955 3.969 4.007 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.305 4.326 4.365 + 4.425 4.448 4.509 4.640 4.692 4.766 4.801 4.818 + 4.827 4.845 4.901 4.933 5.009 5.036 5.059 5.141 + 5.213 5.267 5.292 5.319 5.338 5.366 5.389 5.468 + 5.483 5.534 5.659 5.740 5.787 5.799 5.839 5.883 + 5.979 6.084 6.133 6.728 12.158 12.910 13.448 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.558 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.552 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.249 1.269 + 1.325 1.341 1.376 1.381 1.408 1.427 1.470 1.531 + 1.548 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.812 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.019 3.061 3.077 + 3.089 3.110 3.136 3.158 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.606 3.651 3.675 3.731 3.753 + 3.766 3.796 3.799 3.833 3.836 3.865 3.893 3.926 + 3.955 3.969 4.007 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.305 4.326 4.365 + 4.425 4.448 4.509 4.640 4.692 4.766 4.801 4.818 + 4.827 4.845 4.901 4.933 5.009 5.036 5.059 5.141 + 5.213 5.267 5.292 5.319 5.338 5.366 5.389 5.468 + 5.483 5.534 5.659 5.740 5.787 5.799 5.839 5.883 + 5.979 6.084 6.133 6.728 12.158 12.910 13.448 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332555 0.000000 + 2 C -0.101508 0.000000 + 3 N -0.421371 0.000000 + 4 H 0.102215 0.000000 + 5 H 0.099226 0.000000 + 6 H 0.121259 0.000000 + 7 H 0.084292 0.000000 + 8 H 0.108427 0.000000 + 9 H 0.171782 0.000000 + 10 H 0.168233 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3307 Y 0.9800 Z -0.6934 + Tot 1.2452 + Quadrupole Moments (Debye-Ang) + XX -18.9896 XY -0.7311 YY -22.6034 + XZ 0.7530 YZ 1.6452 ZZ -20.4950 + Octopole Moments (Debye-Ang^2) + XXX -13.2800 XXY 3.1349 XYY -0.7052 + YYY 8.3049 XXZ -0.4544 XYZ -1.9767 + YYZ -3.0795 XZZ -3.2499 YZZ 2.2315 + ZZZ -4.4266 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0644 XXXY -4.6143 XXYY -38.8976 + XYYY -9.1944 YYYY -63.9004 XXXZ 12.3024 + XXYZ 0.6044 XYYZ 7.5910 YYYZ -2.2954 + XXZZ -36.3337 XYZZ -2.3564 YYZZ -19.5824 + XZZZ 15.2432 YZZZ -1.4439 ZZZZ -49.4583 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002184 0.0002609 -0.0010479 -0.0000444 -0.0000471 0.0000661 + 2 -0.0000956 -0.0007123 0.0016641 0.0000420 -0.0000971 0.0000211 + 3 -0.0000873 -0.0009240 -0.0000357 -0.0000804 0.0000172 0.0000720 + 7 8 9 10 + 1 -0.0003726 0.0000896 0.0000093 0.0008676 + 2 0.0003462 -0.0000605 -0.0000054 -0.0011025 + 3 0.0008752 -0.0001189 0.0000059 0.0002759 + Max gradient component = 1.664E-03 + RMS gradient = 5.320E-04 + Gradient time: CPU 6.05 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2683528345 -0.1822122253 -0.3062147113 + 2 C 0.0199767509 0.3867297825 0.3435393352 + 3 N -1.0775972996 -0.5732901662 0.2462660351 + 4 H 2.1098575201 0.5008709388 -0.2044725398 + 5 H 1.1041153736 -0.3545221666 -1.3717136761 + 6 H 1.5302904254 -1.1339430600 0.1533719535 + 7 H -0.2125794068 1.3630156908 -0.0987078804 + 8 H 0.2151280980 0.5629239196 1.4031278833 + 9 H -1.9492182154 -0.1608403609 0.5520360612 + 10 H -1.2043292275 -0.8603348200 -0.7168747202 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152523220 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016199 0.040269 0.055776 0.079385 0.082936 0.083873 + 0.096070 0.134586 0.159498 0.160014 0.160259 0.162244 + 0.164236 0.234425 0.332719 0.339192 0.346106 0.347299 + 0.349224 0.349912 0.361926 0.453467 0.462621 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.007162 + + Maximum Tolerance Cnvgd? + Gradient 0.000284 0.000300 YES + Displacement 0.003430 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006376 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2685558293 -0.1821123096 -0.3064218987 + 2 C 0.0204406079 0.3868364085 0.3425977612 + 3 N -1.0773030968 -0.5740863068 0.2465366471 + 4 H 2.1106070984 0.5001982060 -0.2038470858 + 5 H 1.1053098922 -0.3543563105 -1.3720603961 + 6 H 1.5292772087 -1.1340180596 0.1534289917 + 7 H -0.2138202192 1.3632661610 -0.0983188875 + 8 H 0.2145800167 0.5635679758 1.4024396443 + 9 H -1.9485562572 -0.1611612129 0.5529983650 + 10 H -1.2050942267 -0.8597370191 -0.7169954009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2299683963 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517472 + N ( 3) 2.441815 1.462068 + H ( 4) 1.088632 2.163388 3.394069 + H ( 5) 1.091743 2.160176 2.726158 1.762274 + H ( 6) 1.088836 2.150668 2.667668 1.770947 1.764862 + H ( 7) 2.151497 1.096677 2.148921 2.481730 2.512518 3.055846 + H ( 8) 2.141754 1.091874 2.073483 2.485778 3.055133 2.484000 + H ( 9) 3.329993 2.054633 1.011686 4.181748 3.615145 3.633377 + H ( 10) 2.597439 2.044167 1.013075 3.620307 2.454076 2.882647 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753659 + H ( 9) 2.399459 2.434326 + H ( 10) 2.511400 2.921177 1.628996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0957638137 3.50E-02 + 2 -134.9353025673 1.35E-02 + 3 -135.0997791638 4.02E-03 + 4 -135.1211794556 2.94E-03 + 5 -135.1522394984 2.74E-04 + 6 -135.1525068653 6.49E-05 + 7 -135.1525239662 1.30E-05 + 8 -135.1525246945 2.18E-06 + 9 -135.1525247134 7.74E-07 + 10 -135.1525247159 2.20E-07 + 11 -135.1525247162 3.07E-08 + 12 -135.1525247161 4.79E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.39 s + SCF energy in the final basis set = -135.1525247161 + Total energy in the final basis set = -135.1525247161 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.838 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.020 3.061 3.077 + 3.089 3.110 3.136 3.159 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.836 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.640 4.692 4.766 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.292 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.083 6.132 6.728 12.155 12.904 13.451 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.838 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.661 1.683 1.734 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.891 2.904 2.956 2.977 2.987 3.020 3.061 3.077 + 3.089 3.110 3.136 3.159 3.215 3.255 3.282 3.310 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.836 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.640 4.692 4.766 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.292 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.083 6.132 6.728 12.155 12.904 13.451 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332501 0.000000 + 2 C -0.101727 0.000000 + 3 N -0.421378 0.000000 + 4 H 0.102219 0.000000 + 5 H 0.099292 0.000000 + 6 H 0.121283 0.000000 + 7 H 0.084495 0.000000 + 8 H 0.108423 0.000000 + 9 H 0.171719 0.000000 + 10 H 0.168176 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3304 Y 0.9831 Z -0.6933 + Tot 1.2475 + Quadrupole Moments (Debye-Ang) + XX -18.9881 XY -0.7347 YY -22.6070 + XZ 0.7507 YZ 1.6464 ZZ -20.4948 + Octopole Moments (Debye-Ang^2) + XXX -13.2783 XXY 3.1388 XYY -0.7072 + YYY 8.3267 XXZ -0.4518 XYZ -1.9750 + YYZ -3.0727 XZZ -3.2562 YZZ 2.2352 + ZZZ -4.4198 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0802 XXXY -4.6234 XXYY -38.9099 + XYYY -9.2204 YYYY -63.9377 XXXZ 12.3125 + XXYZ 0.6075 XYYZ 7.5934 YYYZ -2.2818 + XXZZ -36.3248 XYZZ -2.3629 YYZZ -19.5879 + XZZZ 15.2457 YZZZ -1.4337 ZZZZ -49.4470 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000575 0.0008035 -0.0012129 -0.0000205 -0.0000263 0.0000370 + 2 -0.0000694 -0.0006881 0.0014263 0.0000266 -0.0001010 0.0000425 + 3 -0.0000199 -0.0014152 0.0001372 -0.0000724 0.0000273 0.0000846 + 7 8 9 10 + 1 -0.0004633 -0.0000207 -0.0000250 0.0008708 + 2 0.0003927 0.0000073 0.0000283 -0.0010652 + 3 0.0010791 -0.0000464 0.0000067 0.0002189 + Max gradient component = 1.426E-03 + RMS gradient = 5.820E-04 + Gradient time: CPU 6.03 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2685558293 -0.1821123096 -0.3064218987 + 2 C 0.0204406079 0.3868364085 0.3425977612 + 3 N -1.0773030968 -0.5740863068 0.2465366471 + 4 H 2.1106070984 0.5001982060 -0.2038470858 + 5 H 1.1053098922 -0.3543563105 -1.3720603961 + 6 H 1.5292772087 -1.1340180596 0.1534289917 + 7 H -0.2138202192 1.3632661610 -0.0983188875 + 8 H 0.2145800167 0.5635679758 1.4024396443 + 9 H -1.9485562572 -0.1611612129 0.5529983650 + 10 H -1.2050942267 -0.8597370191 -0.7169954009 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524716 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016204 0.029221 0.064987 0.079451 0.082928 0.083824 + 0.100019 0.134614 0.158589 0.159813 0.160018 0.162244 + 0.164336 0.234785 0.329782 0.339978 0.346313 0.347687 + 0.349507 0.349872 0.357561 0.453420 0.461851 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002910 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.001934 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002868 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2309701524 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517326 + N ( 3) 2.441681 1.462145 + H ( 4) 1.088632 2.163403 3.394048 + H ( 5) 1.091749 2.160164 2.726550 1.762254 + H ( 6) 1.088843 2.150418 2.666857 1.770923 1.764807 + H ( 7) 2.151576 1.096688 2.149123 2.482287 2.512541 3.055815 + H ( 8) 2.141741 1.091933 2.073513 2.485565 3.055205 2.484191 + H ( 9) 3.329804 2.054594 1.011674 4.181725 3.615469 3.632577 + H ( 10) 2.597414 2.044168 1.013074 3.620520 2.454633 2.881842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753472 + H ( 9) 2.399527 2.434111 + H ( 10) 2.511543 2.921200 1.628995 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2579 shell pairs + There are 17703 function pairs ( 22177 Cartesian) + Smallest overlap matrix eigenvalue = 8.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0958151191 3.50E-02 + 2 -134.9352953370 1.35E-02 + 3 -135.0997726857 4.02E-03 + 4 -135.1211771471 2.94E-03 + 5 -135.1522397108 2.75E-04 + 6 -135.1525071019 6.50E-05 + 7 -135.1525242112 1.30E-05 + 8 -135.1525249398 2.18E-06 + 9 -135.1525249588 7.74E-07 + 10 -135.1525249613 2.20E-07 + 11 -135.1525249615 3.07E-08 + 12 -135.1525249614 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.49 s + SCF energy in the final basis set = -135.1525249614 + Total energy in the final basis set = -135.1525249614 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332534 0.000000 + 2 C -0.101734 0.000000 + 3 N -0.421365 0.000000 + 4 H 0.102220 0.000000 + 5 H 0.099318 0.000000 + 6 H 0.121280 0.000000 + 7 H 0.084521 0.000000 + 8 H 0.108402 0.000000 + 9 H 0.171710 0.000000 + 10 H 0.168181 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3306 Y 0.9832 Z -0.6933 + Tot 1.2477 + Quadrupole Moments (Debye-Ang) + XX -18.9878 XY -0.7339 YY -22.6068 + XZ 0.7498 YZ 1.6472 ZZ -20.4955 + Octopole Moments (Debye-Ang^2) + XXX -13.2771 XXY 3.1374 XYY -0.7093 + YYY 8.3270 XXZ -0.4504 XYZ -1.9740 + YYZ -3.0722 XZZ -3.2569 YZZ 2.2364 + ZZZ -4.4193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0592 XXXY -4.6236 XXYY -38.9095 + XYYY -9.2257 YYYY -63.9505 XXXZ 12.3144 + XXYZ 0.6094 XYYZ 7.5951 YYYZ -2.2767 + XXZZ -36.3192 XYZZ -2.3644 YYZZ -19.5905 + XZZZ 15.2467 YZZZ -1.4305 ZZZZ -49.4455 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000125 0.0008676 -0.0012465 -0.0000113 -0.0000167 0.0000301 + 2 -0.0000295 -0.0007099 0.0013722 0.0000155 -0.0001060 0.0000394 + 3 0.0000075 -0.0015147 0.0001455 -0.0000704 0.0000247 0.0000831 + 7 8 9 10 + 1 -0.0004546 -0.0000269 -0.0000061 0.0008769 + 2 0.0004145 0.0000336 0.0000307 -0.0010603 + 3 0.0011118 -0.0000195 0.0000086 0.0002233 + Max gradient component = 1.515E-03 + RMS gradient = 5.944E-04 + Gradient time: CPU 6.11 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524961 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 70.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008329 0.016554 0.068479 0.079760 0.083153 0.084199 + 0.096260 0.134820 0.159609 0.160017 0.162033 0.164040 + 0.165824 0.236299 0.334757 0.339572 0.346131 0.347317 + 0.349637 0.349970 0.400785 0.453692 0.471136 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.008886 + + Maximum Tolerance Cnvgd? + Gradient 0.000057 0.000300 YES + Displacement 0.006148 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517326 + N ( 3) 2.441681 1.462145 + H ( 4) 1.088632 2.163403 3.394048 + H ( 5) 1.091749 2.160164 2.726550 1.762254 + H ( 6) 1.088843 2.150418 2.666857 1.770923 1.764807 + H ( 7) 2.151576 1.096688 2.149123 2.482287 2.512541 3.055815 + H ( 8) 2.141741 1.091933 2.073513 2.485565 3.055205 2.484191 + H ( 9) 3.329804 2.054594 1.011674 4.181725 3.615469 3.632577 + H ( 10) 2.597414 2.044168 1.013074 3.620520 2.454633 2.881842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753472 + H ( 9) 2.399527 2.434111 + H ( 10) 2.511543 2.921200 1.628995 + + Final energy is -135.152524961432 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091933 +H 1 1.096688 2 106.485087 +N 1 1.462145 2 107.670940 3 122.038428 0 +H 4 1.011674 1 110.995794 2 -69.186381 0 +H 4 1.013074 1 110.024629 2 172.408836 0 +C 1 1.517326 2 109.249675 3 -118.457240 0 +H 7 1.088632 1 111.167339 2 59.252893 0 +H 7 1.088843 1 110.116572 2 -61.449114 0 +H 7 1.091749 1 110.718899 2 179.110082 0 +$end + +PES scan, value: 70.0000 energy: -135.1525249614 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517326 + N ( 3) 2.441681 1.462145 + H ( 4) 1.088632 2.163403 3.394048 + H ( 5) 1.091749 2.160164 2.726550 1.762254 + H ( 6) 1.088843 2.150418 2.666857 1.770923 1.764807 + H ( 7) 2.151576 1.096688 2.149123 2.482287 2.512541 3.055815 + H ( 8) 2.141741 1.091933 2.073513 2.485565 3.055205 2.484191 + H ( 9) 3.329804 2.054594 1.011674 4.181725 3.615469 3.632577 + H ( 10) 2.597414 2.044168 1.013074 3.620520 2.454633 2.881842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753472 + H ( 9) 2.399527 2.434111 + H ( 10) 2.511543 2.921200 1.628995 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0958151192 3.50E-02 + 2 -134.9352953370 1.35E-02 + 3 -135.0997726857 4.02E-03 + 4 -135.1211771472 2.94E-03 + 5 -135.1522397108 2.75E-04 + 6 -135.1525071019 6.50E-05 + 7 -135.1525242112 1.30E-05 + 8 -135.1525249399 2.18E-06 + 9 -135.1525249588 7.74E-07 + 10 -135.1525249613 2.20E-07 + 11 -135.1525249616 3.07E-08 + 12 -135.1525249615 4.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.42 s + SCF energy in the final basis set = -135.1525249615 + Total energy in the final basis set = -135.1525249615 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.522 -0.984 -0.824 -0.687 -0.557 -0.533 + -0.492 -0.431 -0.420 -0.408 -0.303 + -- Virtual -- + 0.068 0.102 0.110 0.133 0.146 0.162 0.174 0.222 + 0.246 0.295 0.309 0.349 0.370 0.382 0.441 0.460 + 0.470 0.495 0.504 0.506 0.525 0.535 0.551 0.583 + 0.591 0.618 0.644 0.685 0.730 0.801 0.839 0.853 + 0.889 0.947 0.974 1.006 1.014 1.060 1.094 1.103 + 1.118 1.163 1.175 1.191 1.208 1.221 1.250 1.269 + 1.325 1.341 1.377 1.381 1.408 1.427 1.470 1.531 + 1.549 1.568 1.608 1.662 1.683 1.733 1.821 1.866 + 2.226 2.296 2.325 2.348 2.409 2.432 2.485 2.542 + 2.565 2.632 2.672 2.750 2.803 2.811 2.833 2.847 + 2.890 2.904 2.956 2.977 2.987 3.020 3.062 3.077 + 3.088 3.110 3.136 3.159 3.215 3.255 3.282 3.311 + 3.344 3.367 3.378 3.396 3.418 3.442 3.472 3.490 + 3.499 3.505 3.543 3.605 3.650 3.675 3.731 3.752 + 3.766 3.795 3.799 3.833 3.835 3.865 3.892 3.927 + 3.956 3.969 4.008 4.012 4.042 4.082 4.104 4.120 + 4.143 4.165 4.191 4.256 4.279 4.306 4.326 4.365 + 4.425 4.448 4.508 4.639 4.692 4.767 4.801 4.817 + 4.827 4.845 4.901 4.933 5.009 5.035 5.059 5.141 + 5.213 5.267 5.293 5.318 5.338 5.365 5.389 5.468 + 5.484 5.533 5.658 5.740 5.787 5.800 5.839 5.882 + 5.979 6.082 6.132 6.728 12.155 12.903 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.332534 0.000000 + 2 C -0.101734 0.000000 + 3 N -0.421365 0.000000 + 4 H 0.102220 0.000000 + 5 H 0.099318 0.000000 + 6 H 0.121280 0.000000 + 7 H 0.084521 0.000000 + 8 H 0.108402 0.000000 + 9 H 0.171710 0.000000 + 10 H 0.168181 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.3306 Y 0.9832 Z -0.6933 + Tot 1.2477 + Quadrupole Moments (Debye-Ang) + XX -18.9878 XY -0.7339 YY -22.6068 + XZ 0.7498 YZ 1.6472 ZZ -20.4955 + Octopole Moments (Debye-Ang^2) + XXX -13.2771 XXY 3.1374 XYY -0.7093 + YYY 8.3270 XXZ -0.4504 XYZ -1.9740 + YYZ -3.0722 XZZ -3.2569 YZZ 2.2364 + ZZZ -4.4193 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.0592 XXXY -4.6236 XXYY -38.9095 + XYYY -9.2257 YYYY -63.9505 XXXZ 12.3144 + XXYZ 0.6094 XYYZ 7.5951 YYYZ -2.2767 + XXZZ -36.3192 XYZZ -2.3644 YYZZ -19.5905 + XZZZ 15.2467 YZZZ -1.4305 ZZZZ -49.4455 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000125 0.0008676 -0.0012465 -0.0000113 -0.0000167 0.0000301 + 2 -0.0000295 -0.0007099 0.0013722 0.0000155 -0.0001060 0.0000394 + 3 0.0000075 -0.0015147 0.0001455 -0.0000704 0.0000247 0.0000831 + 7 8 9 10 + 1 -0.0004546 -0.0000269 -0.0000061 0.0008769 + 2 0.0004145 0.0000336 0.0000307 -0.0010603 + 3 0.0011118 -0.0000195 0.0000086 0.0002233 + Max gradient component = 1.515E-03 + RMS gradient = 5.944E-04 + Gradient time: CPU 6.02 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2684851698 -0.1820273886 -0.3064581417 + 2 C 0.0204583291 0.3869511741 0.3423651087 + 3 N -1.0771459503 -0.5742854543 0.2466744688 + 4 H 2.1108688235 0.4997871829 -0.2033140084 + 5 H 1.1056569246 -0.3538632765 -1.3722323530 + 6 H 1.5285815522 -1.1342470899 0.1531134461 + 7 H -0.2139876547 1.3633836051 -0.0984736176 + 8 H 0.2145159988 0.5640351782 1.4022235120 + 9 H -1.9483451337 -0.1613904017 0.5532923135 + 10 H -1.2050912060 -0.8599459966 -0.7168329880 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152524961 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 70.000 80.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056347 0.072574 0.081231 0.083012 + 0.083747 0.100570 0.133110 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218538 0.306255 0.340511 0.345902 + 0.346113 0.349467 0.349712 0.366971 0.454617 0.456933 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01610653 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01394846 + Step Taken. Stepsize is 0.171942 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171936 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.198294 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2816648787 -0.1842899520 -0.3150678795 + 2 C 0.0292011901 0.3878990922 0.3223136470 + 3 N -1.0916888041 -0.5475172789 0.2427439335 + 4 H 2.1271335540 0.4910395019 -0.1957948610 + 5 H 1.1313493617 -0.3466529295 -1.3841657111 + 6 H 1.5295747749 -1.1418284464 0.1401828348 + 7 H -0.2438209717 1.3801510266 -0.0566815574 + 8 H 0.2027286707 0.5608769928 1.3864007235 + 9 H -1.9611129261 -0.1350677394 0.5549147774 + 10 H -1.2010328751 -0.9162127345 -0.6944881667 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0487732426 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517340 + N ( 3) 2.464933 1.462098 + H ( 4) 1.088629 2.163422 3.410533 + H ( 5) 1.091754 2.160178 2.762079 1.762254 + H ( 6) 1.088849 2.150432 2.689749 1.770936 1.764802 + H ( 7) 2.200306 1.096696 2.127073 2.536000 2.575880 3.089348 + H ( 8) 2.148109 1.091932 2.052317 2.492299 3.059736 2.492546 + H ( 9) 3.357812 2.070978 1.011664 4.203491 3.656245 3.656565 + H ( 10) 2.616001 2.061085 1.013063 3.647704 2.498011 2.864227 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718459 + H ( 9) 2.370449 2.420314 + H ( 10) 2.568334 2.912463 1.657986 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.38E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0898630666 3.49E-02 + 2 -134.9344834731 1.34E-02 + 3 -135.0986288173 4.00E-03 + 4 -135.1198066845 2.93E-03 + 5 -135.1506376987 2.70E-04 + 6 -135.1508949763 6.38E-05 + 7 -135.1509115376 1.27E-05 + 8 -135.1509122289 2.28E-06 + 9 -135.1509122491 8.23E-07 + 10 -135.1509122519 2.10E-07 + 11 -135.1509122522 2.97E-08 + 12 -135.1509122520 4.78E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.06 s + SCF energy in the final basis set = -135.1509122520 + Total energy in the final basis set = -135.1509122520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.824 -0.689 -0.559 -0.528 + -0.493 -0.432 -0.425 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.223 + 0.248 0.294 0.307 0.347 0.369 0.387 0.441 0.461 + 0.472 0.494 0.505 0.507 0.526 0.532 0.553 0.583 + 0.592 0.617 0.652 0.685 0.724 0.807 0.829 0.848 + 0.892 0.949 0.977 1.008 1.020 1.056 1.090 1.100 + 1.116 1.154 1.169 1.188 1.201 1.218 1.252 1.285 + 1.325 1.348 1.372 1.385 1.415 1.426 1.461 1.531 + 1.553 1.572 1.611 1.654 1.693 1.735 1.830 1.854 + 2.221 2.287 2.321 2.342 2.405 2.426 2.500 2.540 + 2.554 2.632 2.685 2.742 2.805 2.805 2.831 2.845 + 2.885 2.910 2.956 2.984 2.996 3.020 3.062 3.075 + 3.083 3.110 3.133 3.162 3.221 3.256 3.274 3.311 + 3.340 3.355 3.379 3.394 3.417 3.441 3.477 3.491 + 3.502 3.505 3.559 3.594 3.644 3.667 3.738 3.743 + 3.759 3.777 3.799 3.831 3.839 3.867 3.892 3.939 + 3.964 3.980 4.007 4.021 4.053 4.082 4.102 4.120 + 4.144 4.161 4.196 4.251 4.273 4.293 4.330 4.373 + 4.401 4.433 4.503 4.635 4.682 4.763 4.797 4.816 + 4.835 4.847 4.893 4.939 5.019 5.049 5.067 5.133 + 5.218 5.263 5.280 5.306 5.314 5.353 5.390 5.452 + 5.476 5.509 5.685 5.734 5.780 5.800 5.854 5.905 + 5.975 6.104 6.141 6.699 12.119 12.894 13.448 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.980 -0.824 -0.689 -0.559 -0.528 + -0.493 -0.432 -0.425 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.223 + 0.248 0.294 0.307 0.347 0.369 0.387 0.441 0.461 + 0.472 0.494 0.505 0.507 0.526 0.532 0.553 0.583 + 0.592 0.617 0.652 0.685 0.724 0.807 0.829 0.848 + 0.892 0.949 0.977 1.008 1.020 1.056 1.090 1.100 + 1.116 1.154 1.169 1.188 1.201 1.218 1.252 1.285 + 1.325 1.348 1.372 1.385 1.415 1.426 1.461 1.531 + 1.553 1.572 1.611 1.654 1.693 1.735 1.830 1.854 + 2.221 2.287 2.321 2.342 2.405 2.426 2.500 2.540 + 2.554 2.632 2.685 2.742 2.805 2.805 2.831 2.845 + 2.885 2.910 2.956 2.984 2.996 3.020 3.062 3.075 + 3.083 3.110 3.133 3.162 3.221 3.256 3.274 3.311 + 3.340 3.355 3.379 3.394 3.417 3.441 3.477 3.491 + 3.502 3.505 3.559 3.594 3.644 3.667 3.738 3.743 + 3.759 3.777 3.799 3.831 3.839 3.867 3.892 3.939 + 3.964 3.980 4.007 4.021 4.053 4.082 4.102 4.120 + 4.144 4.161 4.196 4.251 4.273 4.293 4.330 4.373 + 4.401 4.433 4.503 4.635 4.682 4.763 4.797 4.816 + 4.835 4.847 4.893 4.939 5.019 5.049 5.067 5.133 + 5.218 5.263 5.280 5.306 5.314 5.353 5.390 5.452 + 5.476 5.509 5.685 5.734 5.780 5.800 5.854 5.905 + 5.975 6.104 6.141 6.699 12.119 12.894 13.448 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.334334 0.000000 + 2 C -0.096547 0.000000 + 3 N -0.435987 0.000000 + 4 H 0.104274 0.000000 + 5 H 0.100198 0.000000 + 6 H 0.122437 0.000000 + 7 H 0.084845 0.000000 + 8 H 0.106047 0.000000 + 9 H 0.177068 0.000000 + 10 H 0.171999 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2838 Y 0.8662 Z -0.6786 + Tot 1.1364 + Quadrupole Moments (Debye-Ang) + XX -18.8948 XY -0.7330 YY -22.2996 + XZ 0.6230 YZ 1.7698 ZZ -20.6564 + Octopole Moments (Debye-Ang^2) + XXX -13.1733 XXY 3.0207 XYY -1.0506 + YYY 7.5144 XXZ -0.1678 XYZ -2.1055 + YYZ -2.9107 XZZ -3.2180 YZZ 2.0924 + ZZZ -4.1284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.8129 XXXY -4.1650 XXYY -38.9270 + XYYY -8.4822 YYYY -62.6442 XXXZ 12.3562 + XXYZ 0.6876 XYYZ 7.8157 YYYZ -2.2616 + XXZZ -36.8222 XYZZ -2.2692 YYZZ -19.4114 + XZZZ 15.4416 YZZZ -1.6905 ZZZZ -49.3290 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034607 0.0098361 -0.0056421 0.0004224 -0.0002291 0.0005725 + 2 -0.0021812 -0.0041940 0.0080932 -0.0000321 -0.0000220 -0.0002117 + 3 0.0018057 -0.0111454 0.0006000 -0.0001711 0.0001033 -0.0003085 + 7 8 9 10 + 1 -0.0061331 -0.0037897 -0.0016074 0.0031097 + 2 0.0007899 0.0016240 0.0000040 -0.0038702 + 3 0.0079911 -0.0012300 0.0032804 -0.0009254 + Max gradient component = 1.115E-02 + RMS gradient = 4.149E-03 + Gradient time: CPU 6.02 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2816648787 -0.1842899520 -0.3150678795 + 2 C 0.0292011901 0.3878990922 0.3223136470 + 3 N -1.0916888041 -0.5475172789 0.2427439335 + 4 H 2.1271335540 0.4910395019 -0.1957948610 + 5 H 1.1313493617 -0.3466529295 -1.3841657111 + 6 H 1.5295747749 -1.1418284464 0.1401828348 + 7 H -0.2438209717 1.3801510266 -0.0566815574 + 8 H 0.2027286707 0.5608769928 1.3864007235 + 9 H -1.9611129261 -0.1350677394 0.5549147774 + 10 H -1.2010328751 -0.9162127345 -0.6944881667 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150912252 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 79.851 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.962876 0.044997 0.061048 0.073332 0.082117 0.083061 + 0.083755 0.117536 0.139104 0.160000 0.162044 0.227627 + 0.313597 0.340645 0.346113 0.347305 0.349491 0.349799 + 0.367015 0.455296 0.460883 1.043360 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003381 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00079457 + Step Taken. Stepsize is 0.078215 + + Maximum Tolerance Cnvgd? + Gradient 0.006180 0.000300 NO + Displacement 0.033331 0.001200 NO + Energy change 0.001613 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.105722 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2687773481 -0.1813770287 -0.3148834907 + 2 C 0.0269707736 0.3926242504 0.3310331065 + 3 N -1.0865748220 -0.5503268141 0.2436147161 + 4 H 2.1171360458 0.4900044380 -0.1966155954 + 5 H 1.1135221077 -0.3401410832 -1.3838842050 + 6 H 1.5117314826 -1.1409406596 0.1383355732 + 7 H -0.2216389092 1.3879164230 -0.0582798984 + 8 H 0.2153956618 0.5624545465 1.3947358064 + 9 H -1.9613869198 -0.1380065757 0.5340305196 + 10 H -1.1799359155 -0.9338099637 -0.6877287919 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2140407959 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.512868 + N ( 3) 2.448618 1.461774 + H ( 4) 1.088326 2.157936 3.397036 + H ( 5) 1.091821 2.158351 2.744696 1.762382 + H ( 6) 1.088667 2.143238 2.666665 1.771635 1.765504 + H ( 7) 2.179419 1.097259 2.143838 2.509034 2.554616 3.072190 + H ( 8) 2.141424 1.093531 2.063611 2.480779 3.056475 2.482052 + H ( 9) 3.340134 2.067932 1.009775 4.190775 3.629645 3.636620 + H ( 10) 2.588700 2.062505 1.011522 3.624793 2.469215 2.823182 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727322 + H ( 9) 2.388723 2.443326 + H ( 10) 2.589392 2.919318 1.654287 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 8.17E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0981782630 3.50E-02 + 2 -134.9354515919 1.34E-02 + 3 -135.0990684557 4.00E-03 + 4 -135.1202904928 2.93E-03 + 5 -135.1511751059 2.68E-04 + 6 -135.1514286405 6.39E-05 + 7 -135.1514452303 1.27E-05 + 8 -135.1514459154 2.24E-06 + 9 -135.1514459351 7.91E-07 + 10 -135.1514459377 2.14E-07 + 11 -135.1514459380 3.01E-08 + 12 -135.1514459379 4.83E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.11 s + SCF energy in the final basis set = -135.1514459379 + Total energy in the final basis set = -135.1514459379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.825 -0.689 -0.559 -0.530 + -0.495 -0.432 -0.422 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.161 0.174 0.224 + 0.247 0.293 0.308 0.349 0.370 0.386 0.442 0.460 + 0.471 0.494 0.504 0.507 0.527 0.534 0.555 0.583 + 0.592 0.616 0.652 0.686 0.722 0.812 0.833 0.850 + 0.891 0.950 0.978 1.006 1.019 1.061 1.089 1.100 + 1.118 1.157 1.172 1.186 1.203 1.215 1.253 1.281 + 1.324 1.347 1.372 1.385 1.414 1.427 1.463 1.531 + 1.551 1.569 1.609 1.656 1.693 1.737 1.829 1.858 + 2.223 2.291 2.326 2.344 2.408 2.430 2.497 2.541 + 2.560 2.633 2.681 2.744 2.804 2.807 2.833 2.846 + 2.885 2.911 2.957 2.988 2.997 3.021 3.061 3.079 + 3.083 3.109 3.135 3.163 3.219 3.254 3.274 3.312 + 3.345 3.361 3.377 3.391 3.416 3.444 3.475 3.490 + 3.503 3.509 3.560 3.601 3.653 3.668 3.736 3.750 + 3.765 3.784 3.804 3.829 3.841 3.865 3.896 3.938 + 3.961 3.976 4.008 4.022 4.050 4.084 4.105 4.124 + 4.147 4.165 4.196 4.253 4.274 4.294 4.329 4.376 + 4.410 4.438 4.507 4.631 4.680 4.766 4.801 4.816 + 4.832 4.844 4.896 4.936 5.011 5.044 5.073 5.131 + 5.222 5.268 5.285 5.313 5.324 5.359 5.397 5.462 + 5.478 5.517 5.691 5.739 5.777 5.799 5.850 5.906 + 5.982 6.107 6.143 6.704 12.134 12.925 13.486 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.981 -0.825 -0.689 -0.559 -0.530 + -0.495 -0.432 -0.422 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.109 0.134 0.147 0.161 0.174 0.224 + 0.247 0.293 0.308 0.349 0.370 0.386 0.442 0.460 + 0.471 0.494 0.504 0.507 0.527 0.534 0.555 0.583 + 0.592 0.616 0.652 0.686 0.722 0.812 0.833 0.850 + 0.891 0.950 0.978 1.006 1.019 1.061 1.089 1.100 + 1.118 1.157 1.172 1.186 1.203 1.215 1.253 1.281 + 1.324 1.347 1.372 1.385 1.414 1.427 1.463 1.531 + 1.551 1.569 1.609 1.656 1.693 1.737 1.829 1.858 + 2.223 2.291 2.326 2.344 2.408 2.430 2.497 2.541 + 2.560 2.633 2.681 2.744 2.804 2.807 2.833 2.846 + 2.885 2.911 2.957 2.988 2.997 3.021 3.061 3.079 + 3.083 3.109 3.135 3.163 3.219 3.254 3.274 3.312 + 3.345 3.361 3.377 3.391 3.416 3.444 3.475 3.490 + 3.503 3.509 3.560 3.601 3.653 3.668 3.736 3.750 + 3.765 3.784 3.804 3.829 3.841 3.865 3.896 3.938 + 3.961 3.976 4.008 4.022 4.050 4.084 4.105 4.124 + 4.147 4.165 4.196 4.253 4.274 4.294 4.329 4.376 + 4.410 4.438 4.507 4.631 4.680 4.766 4.801 4.816 + 4.832 4.844 4.896 4.936 5.011 5.044 5.073 5.131 + 5.222 5.268 5.285 5.313 5.324 5.359 5.397 5.462 + 5.478 5.517 5.691 5.739 5.777 5.799 5.850 5.906 + 5.982 6.107 6.143 6.704 12.134 12.925 13.486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.335176 0.000000 + 2 C -0.094133 0.000000 + 3 N -0.433719 0.000000 + 4 H 0.103572 0.000000 + 5 H 0.099670 0.000000 + 6 H 0.122169 0.000000 + 7 H 0.083814 0.000000 + 8 H 0.105365 0.000000 + 9 H 0.176164 0.000000 + 10 H 0.172274 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2856 Y 0.8503 Z -0.6983 + Tot 1.1367 + Quadrupole Moments (Debye-Ang) + XX -18.9623 XY -0.6691 YY -22.2332 + XZ 0.6764 YZ 1.7740 ZZ -20.7040 + Octopole Moments (Debye-Ang^2) + XXX -13.1486 XXY 3.0063 XYY -1.0566 + YYY 7.3682 XXZ -0.2622 XYZ -2.1036 + YYZ -3.0140 XZZ -3.0507 YZZ 2.0948 + ZZZ -4.2709 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.7797 XXXY -4.3816 XXYY -38.6396 + XYYY -8.5116 YYYY -62.8506 XXXZ 12.3299 + XXYZ 0.6703 XYYZ 7.7806 YYYZ -2.2956 + XXZZ -36.6647 XYZZ -2.3500 YYZZ -19.5057 + XZZZ 15.3703 YZZZ -1.7425 ZZZZ -49.5656 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003415 0.0076712 -0.0055367 -0.0001392 -0.0000780 -0.0000613 + 2 -0.0010032 -0.0034825 0.0049325 0.0001312 -0.0000915 0.0000734 + 3 0.0016770 -0.0090683 -0.0016689 -0.0000045 0.0000364 0.0000178 + 7 8 9 10 + 1 -0.0029857 -0.0019952 0.0001117 0.0026716 + 2 0.0016055 0.0016711 -0.0002437 -0.0035926 + 3 0.0062674 -0.0001977 0.0024671 0.0004736 + Max gradient component = 9.068E-03 + RMS gradient = 3.157E-03 + Gradient time: CPU 6.09 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2687773481 -0.1813770287 -0.3148834907 + 2 C 0.0269707736 0.3926242504 0.3310331065 + 3 N -1.0865748220 -0.5503268141 0.2436147161 + 4 H 2.1171360458 0.4900044380 -0.1966155954 + 5 H 1.1135221077 -0.3401410832 -1.3838842050 + 6 H 1.5117314826 -1.1409406596 0.1383355732 + 7 H -0.2216389092 1.3879164230 -0.0582798984 + 8 H 0.2153956618 0.5624545465 1.3947358064 + 9 H -1.9613869198 -0.1380065757 0.5340305196 + 10 H -1.1799359155 -0.9338099637 -0.6877287919 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151445938 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.952820 0.035891 0.045054 0.071510 0.080143 0.083063 + 0.083756 0.102389 0.133551 0.159839 0.160000 0.160000 + 0.160000 0.165727 0.234730 0.332984 0.340880 0.346113 + 0.348453 0.349583 0.351509 0.377613 0.454798 0.463907 + 1.059103 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00055392 + Step Taken. Stepsize is 0.119506 + + Maximum Tolerance Cnvgd? + Gradient 0.002473 0.000300 NO + Displacement 0.061725 0.001200 NO + Energy change -0.000534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.125026 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2579476235 -0.1783241979 -0.3146518268 + 2 C 0.0216556943 0.3940545655 0.3466419795 + 3 N -1.0856833926 -0.5501757976 0.2523304202 + 4 H 2.1096536670 0.4899991205 -0.2022931581 + 5 H 1.0927487139 -0.3318538692 -1.3829301428 + 6 H 1.5050325378 -1.1404562140 0.1314016141 + 7 H -0.2040789321 1.3863774925 -0.0642767029 + 8 H 0.2286947974 0.5587783752 1.4083059601 + 9 H -1.9696024643 -0.1313221192 0.4993659563 + 10 H -1.1523713917 -0.9486798230 -0.6735363592 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3237624971 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514379 + N ( 3) 2.439744 1.458309 + H ( 4) 1.088432 2.161081 3.390992 + H ( 5) 1.091824 2.160001 2.732638 1.761659 + H ( 6) 1.088904 2.145101 2.659862 1.770679 1.765507 + H ( 7) 2.156038 1.097504 2.151210 2.485136 2.524466 3.056835 + H ( 8) 2.138052 1.094134 2.072112 2.477250 3.054638 2.479298 + H ( 9) 3.328951 2.065056 1.008850 4.185534 3.600173 3.636872 + H ( 10) 2.555755 2.054760 1.010189 3.596203 2.433984 2.783253 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743764 + H ( 9) 2.395450 2.476877 + H ( 10) 2.592865 2.917849 1.646706 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2580 shell pairs + There are 17712 function pairs ( 22188 Cartesian) + Smallest overlap matrix eigenvalue = 7.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1036218208 3.51E-02 + 2 -134.9359812630 1.34E-02 + 3 -135.0994222370 4.00E-03 + 4 -135.1206889503 2.93E-03 + 5 -135.1515169098 2.66E-04 + 6 -135.1517672065 6.37E-05 + 7 -135.1517836435 1.26E-05 + 8 -135.1517843182 2.21E-06 + 9 -135.1517843375 7.62E-07 + 10 -135.1517843399 2.17E-07 + 11 -135.1517843402 3.01E-08 + 12 -135.1517843401 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.81 s + SCF energy in the final basis set = -135.1517843401 + Total energy in the final basis set = -135.1517843401 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.825 -0.688 -0.560 -0.531 + -0.496 -0.432 -0.419 -0.410 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.224 + 0.247 0.294 0.310 0.350 0.371 0.384 0.444 0.459 + 0.470 0.495 0.502 0.506 0.526 0.535 0.556 0.582 + 0.592 0.615 0.651 0.683 0.721 0.816 0.834 0.853 + 0.890 0.949 0.979 1.005 1.015 1.068 1.087 1.100 + 1.119 1.159 1.175 1.185 1.206 1.214 1.252 1.279 + 1.323 1.345 1.372 1.379 1.412 1.429 1.466 1.531 + 1.549 1.567 1.607 1.655 1.693 1.742 1.826 1.863 + 2.224 2.293 2.330 2.346 2.409 2.433 2.491 2.545 + 2.564 2.631 2.676 2.743 2.804 2.809 2.834 2.847 + 2.887 2.910 2.956 2.991 2.997 3.021 3.056 3.083 + 3.087 3.109 3.137 3.162 3.215 3.253 3.275 3.313 + 3.349 3.368 3.373 3.388 3.415 3.448 3.472 3.491 + 3.500 3.510 3.558 3.606 3.658 3.674 3.731 3.753 + 3.771 3.790 3.806 3.825 3.847 3.860 3.898 3.931 + 3.954 3.970 4.007 4.025 4.047 4.085 4.110 4.125 + 4.147 4.170 4.194 4.253 4.274 4.292 4.326 4.378 + 4.420 4.443 4.509 4.633 4.683 4.769 4.803 4.818 + 4.823 4.844 4.896 4.929 5.006 5.040 5.077 5.139 + 5.220 5.270 5.291 5.318 5.338 5.355 5.397 5.469 + 5.480 5.529 5.692 5.742 5.776 5.796 5.841 5.906 + 5.990 6.107 6.147 6.713 12.149 12.965 13.483 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.523 -0.983 -0.825 -0.688 -0.560 -0.531 + -0.496 -0.432 -0.419 -0.410 -0.298 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.161 0.174 0.224 + 0.247 0.294 0.310 0.350 0.371 0.384 0.444 0.459 + 0.470 0.495 0.502 0.506 0.526 0.535 0.556 0.582 + 0.592 0.615 0.651 0.683 0.721 0.816 0.834 0.853 + 0.890 0.949 0.979 1.005 1.015 1.068 1.087 1.100 + 1.119 1.159 1.175 1.185 1.206 1.214 1.252 1.279 + 1.323 1.345 1.372 1.379 1.412 1.429 1.466 1.531 + 1.549 1.567 1.607 1.655 1.693 1.742 1.826 1.863 + 2.224 2.293 2.330 2.346 2.409 2.433 2.491 2.545 + 2.564 2.631 2.676 2.743 2.804 2.809 2.834 2.847 + 2.887 2.910 2.956 2.991 2.997 3.021 3.056 3.083 + 3.087 3.109 3.137 3.162 3.215 3.253 3.275 3.313 + 3.349 3.368 3.373 3.388 3.415 3.448 3.472 3.491 + 3.500 3.510 3.558 3.606 3.658 3.674 3.731 3.753 + 3.771 3.790 3.806 3.825 3.847 3.860 3.898 3.931 + 3.954 3.970 4.007 4.025 4.047 4.085 4.110 4.125 + 4.147 4.170 4.194 4.253 4.274 4.292 4.326 4.378 + 4.420 4.443 4.509 4.633 4.683 4.769 4.803 4.818 + 4.823 4.844 4.896 4.929 5.006 5.040 5.077 5.139 + 5.220 5.270 5.291 5.318 5.338 5.355 5.397 5.469 + 5.480 5.529 5.692 5.742 5.776 5.796 5.841 5.906 + 5.990 6.107 6.147 6.713 12.149 12.965 13.483 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336734 0.000000 + 2 C -0.092181 0.000000 + 3 N -0.429115 0.000000 + 4 H 0.103734 0.000000 + 5 H 0.099094 0.000000 + 6 H 0.121870 0.000000 + 7 H 0.082336 0.000000 + 8 H 0.104589 0.000000 + 9 H 0.174968 0.000000 + 10 H 0.171440 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2722 Y 0.8408 Z -0.7477 + Tot 1.1576 + Quadrupole Moments (Debye-Ang) + XX -19.0103 XY -0.6672 YY -22.1908 + XZ 0.7786 YZ 1.7664 ZZ -20.7964 + Octopole Moments (Debye-Ang^2) + XXX -13.0253 XXY 3.1021 XYY -0.9997 + YYY 7.1856 XXZ -0.5278 XYZ -2.1228 + YYZ -3.2080 XZZ -2.7795 YZZ 2.1449 + ZZZ -4.6102 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.0648 XXXY -4.7213 XXYY -38.4709 + XYYY -8.4777 YYYY -62.7636 XXXZ 12.6203 + XXYZ 0.6950 XYYZ 7.8072 YYYZ -2.3207 + XXZZ -36.8311 XYZZ -2.4523 YYZZ -19.6409 + XZZZ 15.5619 YZZZ -1.7451 ZZZZ -50.0859 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007690 0.0019276 -0.0036300 -0.0000108 0.0001590 -0.0002230 + 2 0.0003309 -0.0034834 0.0038170 0.0000518 -0.0001538 0.0001861 + 3 0.0006989 -0.0049609 -0.0025994 -0.0001368 0.0000141 0.0001607 + 7 8 9 10 + 1 -0.0003153 -0.0002722 0.0008080 0.0023257 + 2 0.0015302 0.0007176 -0.0005146 -0.0024818 + 3 0.0031236 0.0005894 0.0013761 0.0017343 + Max gradient component = 4.961E-03 + RMS gradient = 1.887E-03 + Gradient time: CPU 6.16 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2579476235 -0.1783241979 -0.3146518268 + 2 C 0.0216556943 0.3940545655 0.3466419795 + 3 N -1.0856833926 -0.5501757976 0.2523304202 + 4 H 2.1096536670 0.4899991205 -0.2022931581 + 5 H 1.0927487139 -0.3318538692 -1.3829301428 + 6 H 1.5050325378 -1.1404562140 0.1314016141 + 7 H -0.2040789321 1.3863774925 -0.0642767029 + 8 H 0.2286947974 0.5587783752 1.4083059601 + 9 H -1.9696024643 -0.1313221192 0.4993659563 + 10 H -1.1523713917 -0.9486798230 -0.6735363592 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151784340 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938391 0.023495 0.045091 0.072491 0.080785 0.083073 + 0.083762 0.109816 0.137597 0.159829 0.160000 0.161018 + 0.166184 0.235558 0.333851 0.341108 0.346116 0.349210 + 0.349693 0.357187 0.376507 0.455940 0.470328 1.083361 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000066 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00010261 + Step Taken. Stepsize is 0.060730 + + Maximum Tolerance Cnvgd? + Gradient 0.001354 0.000300 NO + Displacement 0.034558 0.001200 NO + Energy change -0.000338 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058065 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2554585073 -0.1782348696 -0.3143947641 + 2 C 0.0206686316 0.3941334522 0.3545459722 + 3 N -1.0857972855 -0.5506131111 0.2583789892 + 4 H 2.1072710599 0.4904091565 -0.2053306290 + 5 H 1.0830714192 -0.3290573016 -1.3819462457 + 6 H 1.5073986483 -1.1414863230 0.1272943131 + 7 H -0.2039494703 1.3825738987 -0.0651570537 + 8 H 0.2348612653 0.5575374135 1.4140358972 + 9 H -1.9730779382 -0.1237132814 0.4801437814 + 10 H -1.1419079845 -0.9531515014 -0.6672125201 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3223527509 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516507 + N ( 3) 2.438896 1.458102 + H ( 4) 1.088377 2.162554 3.390345 + H ( 5) 1.091847 2.160349 2.728323 1.762082 + H ( 6) 1.089227 2.149451 2.662889 1.770189 1.765758 + H ( 7) 2.151305 1.097095 2.149312 2.481400 2.513969 3.055590 + H ( 8) 2.137862 1.093205 2.075495 2.476444 3.053363 2.482285 + H ( 9) 3.325314 2.063726 1.009302 4.182854 3.584633 3.643361 + H ( 10) 2.544080 2.052012 1.010893 3.585299 2.418857 2.772280 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749643 + H ( 9) 2.386644 2.492238 + H ( 10) 2.588020 2.917065 1.641718 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17723 function pairs ( 22201 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1022931032 3.50E-02 + 2 -134.9359051735 1.34E-02 + 3 -135.0995090119 4.00E-03 + 4 -135.1207692346 2.93E-03 + 5 -135.1515846778 2.68E-04 + 6 -135.1518378422 6.36E-05 + 7 -135.1518542699 1.25E-05 + 8 -135.1518549420 2.21E-06 + 9 -135.1518549613 7.56E-07 + 10 -135.1518549637 2.19E-07 + 11 -135.1518549640 3.01E-08 + 12 -135.1518549638 4.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.40 s wall 25.57 s + SCF energy in the final basis set = -135.1518549638 + Total energy in the final basis set = -135.1518549638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.688 -0.559 -0.532 + -0.496 -0.432 -0.418 -0.410 -0.299 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.160 0.175 0.224 + 0.246 0.294 0.310 0.350 0.371 0.384 0.445 0.458 + 0.469 0.495 0.501 0.506 0.525 0.535 0.556 0.581 + 0.592 0.615 0.651 0.682 0.720 0.817 0.833 0.855 + 0.890 0.949 0.979 1.006 1.014 1.071 1.086 1.099 + 1.119 1.159 1.175 1.184 1.207 1.214 1.251 1.279 + 1.323 1.343 1.372 1.375 1.411 1.429 1.467 1.531 + 1.549 1.567 1.606 1.655 1.692 1.743 1.824 1.863 + 2.224 2.294 2.329 2.347 2.408 2.433 2.488 2.547 + 2.565 2.630 2.673 2.742 2.805 2.810 2.834 2.847 + 2.889 2.909 2.955 2.991 2.996 3.021 3.056 3.083 + 3.088 3.109 3.138 3.161 3.215 3.254 3.276 3.312 + 3.349 3.369 3.372 3.387 3.415 3.450 3.471 3.492 + 3.497 3.508 3.555 3.605 3.659 3.677 3.728 3.752 + 3.773 3.790 3.806 3.824 3.848 3.859 3.897 3.929 + 3.951 3.969 4.007 4.026 4.046 4.084 4.111 4.125 + 4.143 4.171 4.191 4.252 4.272 4.290 4.325 4.378 + 4.421 4.448 4.509 4.636 4.685 4.770 4.804 4.817 + 4.822 4.843 4.897 4.924 5.005 5.039 5.079 5.144 + 5.218 5.270 5.292 5.319 5.343 5.351 5.394 5.470 + 5.480 5.532 5.687 5.741 5.775 5.794 5.838 5.903 + 5.990 6.102 6.146 6.717 12.148 12.958 13.471 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.688 -0.559 -0.532 + -0.496 -0.432 -0.418 -0.410 -0.299 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.147 0.160 0.175 0.224 + 0.246 0.294 0.310 0.350 0.371 0.384 0.445 0.458 + 0.469 0.495 0.501 0.506 0.525 0.535 0.556 0.581 + 0.592 0.615 0.651 0.682 0.720 0.817 0.833 0.855 + 0.890 0.949 0.979 1.006 1.014 1.071 1.086 1.099 + 1.119 1.159 1.175 1.184 1.207 1.214 1.251 1.279 + 1.323 1.343 1.372 1.375 1.411 1.429 1.467 1.531 + 1.549 1.567 1.606 1.655 1.692 1.743 1.824 1.863 + 2.224 2.294 2.329 2.347 2.408 2.433 2.488 2.547 + 2.565 2.630 2.673 2.742 2.805 2.810 2.834 2.847 + 2.889 2.909 2.955 2.991 2.996 3.021 3.056 3.083 + 3.088 3.109 3.138 3.161 3.215 3.254 3.276 3.312 + 3.349 3.369 3.372 3.387 3.415 3.450 3.471 3.492 + 3.497 3.508 3.555 3.605 3.659 3.677 3.728 3.752 + 3.773 3.790 3.806 3.824 3.848 3.859 3.897 3.929 + 3.951 3.969 4.007 4.026 4.046 4.084 4.111 4.125 + 4.143 4.171 4.191 4.252 4.272 4.290 4.325 4.378 + 4.421 4.448 4.509 4.636 4.685 4.770 4.804 4.817 + 4.822 4.843 4.897 4.924 5.005 5.039 5.079 5.144 + 5.218 5.270 5.292 5.319 5.343 5.351 5.394 5.470 + 5.480 5.532 5.687 5.741 5.775 5.794 5.838 5.903 + 5.990 6.102 6.146 6.717 12.148 12.958 13.471 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337156 0.000000 + 2 C -0.092551 0.000000 + 3 N -0.426651 0.000000 + 4 H 0.103967 0.000000 + 5 H 0.098826 0.000000 + 6 H 0.122000 0.000000 + 7 H 0.082409 0.000000 + 8 H 0.104675 0.000000 + 9 H 0.173878 0.000000 + 10 H 0.170603 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2568 Y 0.8509 Z -0.7785 + Tot 1.1815 + Quadrupole Moments (Debye-Ang) + XX -19.0368 XY -0.7081 YY -22.1793 + XZ 0.8535 YZ 1.7709 ZZ -20.8483 + Octopole Moments (Debye-Ang^2) + XXX -12.9493 XXY 3.1973 XYY -0.9613 + YYY 7.1647 XXZ -0.7085 XYZ -2.1439 + YYZ -3.3045 XZZ -2.6540 YZZ 2.1961 + ZZZ -4.8097 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7308 XXXY -4.9301 XXYY -38.4476 + XYYY -8.4793 YYYY -62.7132 XXXZ 12.9082 + XXYZ 0.7300 XYYZ 7.8352 YYYZ -2.3263 + XXZZ -37.0214 XYZZ -2.4939 YYZZ -19.7124 + XZZZ 15.7086 YZZZ -1.7339 ZZZZ -50.3560 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003867 0.0001883 -0.0023453 -0.0000550 0.0000632 0.0000118 + 2 0.0002396 -0.0024990 0.0036287 0.0000279 -0.0001622 0.0000167 + 3 0.0002424 -0.0025465 -0.0021227 -0.0000985 -0.0000107 0.0001000 + 7 8 9 10 + 1 -0.0001180 0.0002232 0.0005815 0.0018370 + 2 0.0010812 0.0002628 -0.0003762 -0.0022196 + 3 0.0020197 0.0002526 0.0008173 0.0013464 + Max gradient component = 3.629E-03 + RMS gradient = 1.329E-03 + Gradient time: CPU 6.11 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2554585073 -0.1782348696 -0.3143947641 + 2 C 0.0206686316 0.3941334522 0.3545459722 + 3 N -1.0857972855 -0.5506131111 0.2583789892 + 4 H 2.1072710599 0.4904091565 -0.2053306290 + 5 H 1.0830714192 -0.3290573016 -1.3819462457 + 6 H 1.5073986483 -1.1414863230 0.1272943131 + 7 H -0.2039494703 1.3825738987 -0.0651570537 + 8 H 0.2348612653 0.5575374135 1.4140358972 + 9 H -1.9730779382 -0.1237132814 0.4801437814 + 10 H -1.1419079845 -0.9531515014 -0.6672125201 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151854964 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014950 0.045279 0.074393 0.081324 0.083165 0.083771 + 0.109501 0.135068 0.159762 0.159983 0.160000 0.162510 + 0.165036 0.236210 0.330388 0.340454 0.346142 0.347114 + 0.349734 0.350332 0.384427 0.455286 0.462096 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005325 + Step Taken. Stepsize is 0.050577 + + Maximum Tolerance Cnvgd? + Gradient 0.000657 0.000300 NO + Displacement 0.027801 0.001200 NO + Energy change -0.000071 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043420 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2549820828 -0.1782750335 -0.3147540176 + 2 C 0.0212224261 0.3936537208 0.3593915690 + 3 N -1.0861185156 -0.5525208928 0.2649506336 + 4 H 2.1070716119 0.4903635472 -0.2077115282 + 5 H 1.0774648245 -0.3270471068 -1.3816903997 + 6 H 1.5092254787 -1.1421141156 0.1244460033 + 7 H -0.2076622228 1.3785798257 -0.0647637192 + 8 H 0.2381878665 0.5566538358 1.4174822186 + 9 H -1.9749586312 -0.1164622370 0.4651615293 + 10 H -1.1354180677 -0.9544340112 -0.6621545486 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2945741814 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517807 + N ( 3) 2.440670 1.459579 + H ( 4) 1.088390 2.163730 3.392268 + H ( 5) 1.091787 2.160191 2.728252 1.762520 + H ( 6) 1.089276 2.151264 2.665178 1.769953 1.766125 + H ( 7) 2.150726 1.096529 2.146986 2.483416 2.508986 3.055716 + H ( 8) 2.138839 1.092336 2.076628 2.477575 3.052979 2.484611 + H ( 9) 3.323343 2.063043 1.010083 4.181383 3.573863 3.647957 + H ( 10) 2.537149 2.049076 1.011676 3.578784 2.410020 2.765521 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752540 + H ( 9) 2.374723 2.501603 + H ( 10) 2.580806 2.914630 1.636419 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17723 function pairs ( 22201 Cartesian) + Smallest overlap matrix eigenvalue = 7.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0996116875 3.50E-02 + 2 -134.9356787043 1.34E-02 + 3 -135.0995606656 4.00E-03 + 4 -135.1208142119 2.93E-03 + 5 -135.1516133844 2.70E-04 + 6 -135.1518717674 6.37E-05 + 7 -135.1518882539 1.26E-05 + 8 -135.1518889284 2.22E-06 + 9 -135.1518889480 7.62E-07 + 10 -135.1518889504 2.21E-07 + 11 -135.1518889507 3.00E-08 + 12 -135.1518889505 4.69E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 26.55 s + SCF energy in the final basis set = -135.1518889505 + Total energy in the final basis set = -135.1518889505 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.558 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.310 0.350 0.371 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.535 0.556 0.581 + 0.593 0.614 0.650 0.680 0.719 0.817 0.832 0.856 + 0.890 0.949 0.979 1.006 1.013 1.073 1.085 1.098 + 1.119 1.159 1.174 1.184 1.208 1.215 1.250 1.281 + 1.323 1.342 1.371 1.373 1.410 1.429 1.467 1.531 + 1.548 1.567 1.605 1.655 1.689 1.743 1.822 1.862 + 2.224 2.294 2.326 2.348 2.407 2.432 2.486 2.548 + 2.567 2.629 2.671 2.741 2.805 2.809 2.833 2.846 + 2.890 2.907 2.955 2.990 2.993 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.215 3.255 3.277 3.311 + 3.348 3.365 3.375 3.387 3.415 3.451 3.470 3.493 + 3.495 3.507 3.551 3.602 3.658 3.679 3.726 3.750 + 3.774 3.789 3.805 3.823 3.847 3.860 3.895 3.929 + 3.949 3.969 4.008 4.027 4.045 4.084 4.111 4.124 + 4.138 4.171 4.188 4.251 4.271 4.290 4.325 4.377 + 4.420 4.454 4.508 4.639 4.688 4.770 4.804 4.814 + 4.824 4.842 4.898 4.922 5.004 5.039 5.080 5.148 + 5.215 5.269 5.293 5.320 5.345 5.349 5.392 5.470 + 5.480 5.534 5.680 5.739 5.774 5.791 5.835 5.899 + 5.989 6.096 6.142 6.721 12.142 12.934 13.465 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.558 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.300 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.310 0.350 0.371 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.535 0.556 0.581 + 0.593 0.614 0.650 0.680 0.719 0.817 0.832 0.856 + 0.890 0.949 0.979 1.006 1.013 1.073 1.085 1.098 + 1.119 1.159 1.174 1.184 1.208 1.215 1.250 1.281 + 1.323 1.342 1.371 1.373 1.410 1.429 1.467 1.531 + 1.548 1.567 1.605 1.655 1.689 1.743 1.822 1.862 + 2.224 2.294 2.326 2.348 2.407 2.432 2.486 2.548 + 2.567 2.629 2.671 2.741 2.805 2.809 2.833 2.846 + 2.890 2.907 2.955 2.990 2.993 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.215 3.255 3.277 3.311 + 3.348 3.365 3.375 3.387 3.415 3.451 3.470 3.493 + 3.495 3.507 3.551 3.602 3.658 3.679 3.726 3.750 + 3.774 3.789 3.805 3.823 3.847 3.860 3.895 3.929 + 3.949 3.969 4.008 4.027 4.045 4.084 4.111 4.124 + 4.138 4.171 4.188 4.251 4.271 4.290 4.325 4.377 + 4.420 4.454 4.508 4.639 4.688 4.770 4.804 4.814 + 4.824 4.842 4.898 4.922 5.004 5.039 5.080 5.148 + 5.215 5.269 5.293 5.320 5.345 5.349 5.392 5.470 + 5.480 5.534 5.680 5.739 5.774 5.791 5.835 5.899 + 5.989 6.096 6.142 6.721 12.142 12.934 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337160 0.000000 + 2 C -0.093784 0.000000 + 3 N -0.424465 0.000000 + 4 H 0.104249 0.000000 + 5 H 0.098680 0.000000 + 6 H 0.122205 0.000000 + 7 H 0.082969 0.000000 + 8 H 0.104995 0.000000 + 9 H 0.172766 0.000000 + 10 H 0.169545 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2398 Y 0.8696 Z -0.8072 + Tot 1.2105 + Quadrupole Moments (Debye-Ang) + XX -19.0585 XY -0.7599 YY -22.1830 + XZ 0.9185 YZ 1.7768 ZZ -20.8911 + Octopole Moments (Debye-Ang^2) + XXX -12.8751 XXY 3.3077 XYY -0.9258 + YYY 7.2140 XXZ -0.8725 XYZ -2.1660 + YYZ -3.3743 XZZ -2.5621 YZZ 2.2547 + ZZZ -4.9761 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.6966 XXXY -5.1354 XXYY -38.4819 + XYYY -8.5416 YYYY -62.7100 XXXZ 13.2246 + XXYZ 0.7719 XYYZ 7.8759 YYYZ -2.2933 + XXZZ -37.2086 XYZZ -2.5447 YYZZ -19.7827 + XZZZ 15.8732 YZZZ -1.6871 ZZZZ -50.5735 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001263 0.0000909 -0.0017947 -0.0000315 -0.0000422 0.0000881 + 2 -0.0000034 -0.0015784 0.0031441 0.0000276 -0.0001224 0.0000013 + 3 -0.0001018 -0.0014474 -0.0011206 -0.0000787 0.0000053 0.0000804 + 7 8 9 10 + 1 -0.0003471 0.0002159 0.0001891 0.0015053 + 2 0.0006588 -0.0000886 -0.0001978 -0.0018412 + 3 0.0015406 -0.0000735 0.0002507 0.0009451 + Max gradient component = 3.144E-03 + RMS gradient = 9.780E-04 + Gradient time: CPU 6.08 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2549820828 -0.1782750335 -0.3147540176 + 2 C 0.0212224261 0.3936537208 0.3593915690 + 3 N -1.0861185156 -0.5525208928 0.2649506336 + 4 H 2.1070716119 0.4903635472 -0.2077115282 + 5 H 1.0774648245 -0.3270471068 -1.3816903997 + 6 H 1.5092254787 -1.1421141156 0.1244460033 + 7 H -0.2076622228 1.3785798257 -0.0647637192 + 8 H 0.2381878665 0.5566538358 1.4174822186 + 9 H -1.9749586312 -0.1164622370 0.4651615293 + 10 H -1.1354180677 -0.9544340112 -0.6621545486 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151888951 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013383 0.045559 0.069511 0.080101 0.083156 0.083780 + 0.098206 0.134239 0.159744 0.159995 0.160378 0.162521 + 0.165292 0.234429 0.329937 0.339656 0.345480 0.346231 + 0.349681 0.349911 0.386510 0.454830 0.460328 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001483 + Step Taken. Stepsize is 0.022099 + + Maximum Tolerance Cnvgd? + Gradient 0.000577 0.000300 NO + Displacement 0.011825 0.001200 NO + Energy change -0.000034 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015479 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2553125857 -0.1782604607 -0.3151733594 + 2 C 0.0220955464 0.3934461567 0.3598490854 + 3 N -1.0859261802 -0.5545281011 0.2680777566 + 4 H 2.1078260379 0.4897743469 -0.2078084460 + 5 H 1.0772039124 -0.3261684122 -1.3820699058 + 6 H 1.5090006972 -1.1424791897 0.1234505176 + 7 H -0.2111759768 1.3772607813 -0.0638727858 + 8 H 0.2386411751 0.5569741529 1.4177908415 + 9 H -1.9744824645 -0.1133477491 0.4606656353 + 10 H -1.1344984801 -0.9542739921 -0.6605515989 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2740060558 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517672 + N ( 3) 2.441958 1.461092 + H ( 4) 1.088383 2.163743 3.393684 + H ( 5) 1.091727 2.159949 2.730250 1.762621 + H ( 6) 1.089250 2.150776 2.664629 1.769908 1.766183 + H ( 7) 2.152530 1.096288 2.146436 2.487191 2.509828 3.056663 + H ( 8) 2.139476 1.092188 2.076477 2.478092 3.053252 2.485412 + H ( 9) 3.322306 2.062360 1.010575 4.180413 3.571240 3.647942 + H ( 10) 2.536273 2.048238 1.012180 3.578117 2.409716 2.763724 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752294 + H ( 9) 2.367764 2.502666 + H ( 10) 2.577713 2.913570 1.633970 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2583 shell pairs + There are 17723 function pairs ( 22201 Cartesian) + Smallest overlap matrix eigenvalue = 7.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0979077445 3.50E-02 + 2 -134.9354933202 1.34E-02 + 3 -135.0995497122 4.00E-03 + 4 -135.1208133343 2.93E-03 + 5 -135.1516193264 2.72E-04 + 6 -135.1518811175 6.39E-05 + 7 -135.1518976853 1.26E-05 + 8 -135.1518983638 2.24E-06 + 9 -135.1518983836 7.70E-07 + 10 -135.1518983861 2.21E-07 + 11 -135.1518983864 3.00E-08 + 12 -135.1518983862 4.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.61 s + SCF energy in the final basis set = -135.1518983862 + Total energy in the final basis set = -135.1518983862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.719 0.817 0.831 0.857 + 0.890 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.281 + 1.323 1.342 1.370 1.374 1.410 1.429 1.466 1.531 + 1.549 1.568 1.604 1.655 1.688 1.742 1.821 1.862 + 2.223 2.294 2.324 2.348 2.406 2.432 2.486 2.549 + 2.568 2.630 2.671 2.740 2.805 2.809 2.833 2.845 + 2.890 2.906 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.658 3.679 3.726 3.748 + 3.775 3.788 3.804 3.823 3.845 3.860 3.894 3.930 + 3.949 3.970 4.009 4.027 4.045 4.083 4.110 4.123 + 4.136 4.170 4.187 4.251 4.271 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.922 5.004 5.038 5.080 5.149 + 5.214 5.268 5.294 5.320 5.344 5.347 5.391 5.469 + 5.480 5.534 5.676 5.739 5.774 5.790 5.834 5.896 + 5.987 6.092 6.140 6.722 12.135 12.914 13.466 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.160 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.457 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.719 0.817 0.831 0.857 + 0.890 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.281 + 1.323 1.342 1.370 1.374 1.410 1.429 1.466 1.531 + 1.549 1.568 1.604 1.655 1.688 1.742 1.821 1.862 + 2.223 2.294 2.324 2.348 2.406 2.432 2.486 2.549 + 2.568 2.630 2.671 2.740 2.805 2.809 2.833 2.845 + 2.890 2.906 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.160 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.658 3.679 3.726 3.748 + 3.775 3.788 3.804 3.823 3.845 3.860 3.894 3.930 + 3.949 3.970 4.009 4.027 4.045 4.083 4.110 4.123 + 4.136 4.170 4.187 4.251 4.271 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.922 5.004 5.038 5.080 5.149 + 5.214 5.268 5.294 5.320 5.344 5.347 5.391 5.469 + 5.480 5.534 5.676 5.739 5.774 5.790 5.834 5.896 + 5.987 6.092 6.140 6.722 12.135 12.914 13.466 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337052 0.000000 + 2 C -0.094659 0.000000 + 3 N -0.423492 0.000000 + 4 H 0.104363 0.000000 + 5 H 0.098704 0.000000 + 6 H 0.122324 0.000000 + 7 H 0.083444 0.000000 + 8 H 0.105197 0.000000 + 9 H 0.172151 0.000000 + 10 H 0.169019 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2323 Y 0.8821 Z -0.8191 + Tot 1.2260 + Quadrupole Moments (Debye-Ang) + XX -19.0679 XY -0.7871 YY -22.1892 + XZ 0.9427 YZ 1.7829 ZZ -20.9078 + Octopole Moments (Debye-Ang^2) + XXX -12.8394 XXY 3.3614 XYY -0.9141 + YYY 7.2699 XXZ -0.9364 XYZ -2.1761 + YYZ -3.3936 XZZ -2.5354 YZZ 2.2853 + ZZZ -5.0340 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7732 XXXY -5.2357 XXYY -38.5145 + XYYY -8.6029 YYYY -62.7607 XXXZ 13.3750 + XXYZ 0.7984 XYYZ 7.8999 YYYZ -2.2554 + XXZZ -37.2756 XYZZ -2.5736 YYZZ -19.8185 + XZZZ 15.9484 YZZZ -1.6490 ZZZZ -50.6428 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002048 0.0007816 -0.0017886 -0.0000315 -0.0000625 0.0000776 + 2 -0.0001269 -0.0011351 0.0025996 0.0000221 -0.0001046 0.0000123 + 3 -0.0001232 -0.0017155 -0.0004570 -0.0000652 0.0000324 0.0000798 + 7 8 9 10 + 1 -0.0006029 0.0000501 -0.0000004 0.0013717 + 2 0.0005788 -0.0001353 -0.0000120 -0.0016989 + 3 0.0016682 -0.0001103 0.0000006 0.0006902 + Max gradient component = 2.600E-03 + RMS gradient = 8.921E-04 + Gradient time: CPU 6.06 s wall 6.66 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2553125857 -0.1782604607 -0.3151733594 + 2 C 0.0220955464 0.3934461567 0.3598490854 + 3 N -1.0859261802 -0.5545281011 0.2680777566 + 4 H 2.1078260379 0.4897743469 -0.2078084460 + 5 H 1.0772039124 -0.3261684122 -1.3820699058 + 6 H 1.5090006972 -1.1424791897 0.1234505176 + 7 H -0.2111759768 1.3772607813 -0.0638727858 + 8 H 0.2386411751 0.5569741529 1.4177908415 + 9 H -1.9744824645 -0.1133477491 0.4606656353 + 10 H -1.1344984801 -0.9542739921 -0.6605515989 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151898386 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014212 0.038789 0.057962 0.079526 0.083056 0.083766 + 0.098491 0.134541 0.159644 0.160001 0.160373 0.161782 + 0.165366 0.234271 0.332547 0.339704 0.346079 0.346998 + 0.349557 0.349800 0.371304 0.455383 0.462516 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000363 + Step Taken. Stepsize is 0.009529 + + Maximum Tolerance Cnvgd? + Gradient 0.000287 0.000300 YES + Displacement 0.004046 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007515 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2555514263 -0.1781040560 -0.3154322223 + 2 C 0.0225109525 0.3934645492 0.3589016608 + 3 N -1.0856762952 -0.5556336849 0.2690294481 + 4 H 2.1086232946 0.4890211011 -0.2067632459 + 5 H 1.0787086006 -0.3254048616 -1.3826127282 + 6 H 1.5077219003 -1.1427629310 0.1230403143 + 7 H -0.2127391412 1.3772856334 -0.0636337698 + 8 H 0.2383826210 0.5577453552 1.4170138582 + 9 H -1.9738386944 -0.1130721686 0.4610545259 + 10 H -1.1352478115 -0.9541414040 -0.6602401006 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2668483656 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517170 + N ( 3) 2.442431 1.461829 + H ( 4) 1.088392 2.163556 3.394294 + H ( 5) 1.091717 2.159907 2.732305 1.762565 + H ( 6) 1.089227 2.149762 2.663034 1.769907 1.766102 + H ( 7) 2.153722 1.096259 2.146826 2.489623 2.511314 3.057037 + H ( 8) 2.139504 1.092332 2.076202 2.477736 3.053524 2.485421 + H ( 9) 3.322066 2.062141 1.010726 4.180310 3.572428 3.646338 + H ( 10) 2.537134 2.048194 1.012328 3.579254 2.412205 2.763041 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751421 + H ( 9) 2.365996 2.501555 + H ( 10) 2.577307 2.913357 1.633381 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974177939 3.50E-02 + 2 -134.9354113588 1.34E-02 + 3 -135.0995271122 4.00E-03 + 4 -135.1208049218 2.93E-03 + 5 -135.1516204164 2.72E-04 + 6 -135.1518833499 6.40E-05 + 7 -135.1518999654 1.26E-05 + 8 -135.1519006464 2.25E-06 + 9 -135.1519006664 7.74E-07 + 10 -135.1519006689 2.21E-07 + 11 -135.1519006692 3.00E-08 + 12 -135.1519006690 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.53 s + SCF energy in the final basis set = -135.1519006690 + Total energy in the final basis set = -135.1519006690 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.370 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.568 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.657 3.678 3.726 3.747 + 3.775 3.788 3.804 3.823 3.845 3.860 3.893 3.930 + 3.949 3.970 4.009 4.027 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.149 + 5.213 5.268 5.294 5.320 5.344 5.346 5.391 5.469 + 5.480 5.534 5.675 5.738 5.774 5.790 5.834 5.896 + 5.987 6.090 6.139 6.723 12.132 12.906 13.469 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.525 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.979 1.006 1.013 1.073 1.084 1.098 + 1.119 1.159 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.370 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.568 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.056 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.310 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.491 + 3.496 3.507 3.550 3.600 3.657 3.678 3.726 3.747 + 3.775 3.788 3.804 3.823 3.845 3.860 3.893 3.930 + 3.949 3.970 4.009 4.027 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.291 4.325 4.376 + 4.419 4.457 4.507 4.640 4.689 4.770 4.804 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.149 + 5.213 5.268 5.294 5.320 5.344 5.346 5.391 5.469 + 5.480 5.534 5.675 5.738 5.774 5.790 5.834 5.896 + 5.987 6.090 6.139 6.723 12.132 12.906 13.469 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337038 0.000000 + 2 C -0.094955 0.000000 + 3 N -0.423280 0.000000 + 4 H 0.104396 0.000000 + 5 H 0.098789 0.000000 + 6 H 0.122343 0.000000 + 7 H 0.083647 0.000000 + 8 H 0.105232 0.000000 + 9 H 0.171975 0.000000 + 10 H 0.168891 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2313 Y 0.8865 Z -0.8212 + Tot 1.2303 + Quadrupole Moments (Debye-Ang) + XX -19.0678 XY -0.7930 YY -22.1926 + XZ 0.9446 YZ 1.7863 ZZ -20.9115 + Octopole Moments (Debye-Ang^2) + XXX -12.8322 XXY 3.3728 XYY -0.9150 + YYY 7.2960 XXZ -0.9431 XYZ -2.1773 + YYZ -3.3923 XZZ -2.5353 YZZ 2.2951 + ZZZ -5.0393 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.8073 XXXY -5.2605 XXYY -38.5312 + XYYY -8.6372 YYYY -62.8037 XXXZ 13.4119 + XXYZ 0.8102 XYYZ 7.9104 YYYZ -2.2299 + XXZZ -37.2780 XYZZ -2.5854 YYZZ -19.8306 + XZZZ 15.9692 YZZZ -1.6284 ZZZZ -50.6441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000839 0.0012827 -0.0019327 -0.0000139 -0.0000385 0.0000395 + 2 -0.0000869 -0.0010983 0.0023046 0.0000098 -0.0001055 0.0000269 + 3 -0.0000260 -0.0022253 -0.0002171 -0.0000649 0.0000370 0.0000873 + 7 8 9 10 + 1 -0.0006896 -0.0000433 -0.0000466 0.0013583 + 2 0.0006329 -0.0000776 0.0000595 -0.0016653 + 3 0.0018655 -0.0000391 -0.0000450 0.0006275 + Max gradient component = 2.305E-03 + RMS gradient = 9.368E-04 + Gradient time: CPU 6.12 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555514263 -0.1781040560 -0.3154322223 + 2 C 0.0225109525 0.3934645492 0.3589016608 + 3 N -1.0856762952 -0.5556336849 0.2690294481 + 4 H 2.1086232946 0.4890211011 -0.2067632459 + 5 H 1.0787086006 -0.3254048616 -1.3826127282 + 6 H 1.5077219003 -1.1427629310 0.1230403143 + 7 H -0.2127391412 1.3772856334 -0.0636337698 + 8 H 0.2383826210 0.5577453552 1.4170138582 + 9 H -1.9738386944 -0.1130721686 0.4610545259 + 10 H -1.1352478115 -0.9541414040 -0.6602401006 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151900669 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013942 0.023641 0.068427 0.079709 0.082999 0.083749 + 0.103627 0.134590 0.159065 0.160002 0.160135 0.161438 + 0.165158 0.235888 0.330610 0.340308 0.346159 0.347285 + 0.349702 0.350163 0.371952 0.455219 0.461729 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000104 + Step Taken. Stepsize is 0.006420 + + Maximum Tolerance Cnvgd? + Gradient 0.000110 0.000300 YES + Displacement 0.004037 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006152 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2673997368 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516904 + N ( 3) 2.442365 1.461977 + H ( 4) 1.088394 2.163441 3.394276 + H ( 5) 1.091727 2.159996 2.733596 1.762522 + H ( 6) 1.089233 2.149256 2.661556 1.769908 1.766026 + H ( 7) 2.154063 1.096282 2.147168 2.490767 2.511641 3.057079 + H ( 8) 2.139382 1.092443 2.076156 2.476954 3.053653 2.485696 + H ( 9) 3.321871 2.062011 1.010725 4.180268 3.573583 3.644876 + H ( 10) 2.537431 2.048191 1.012342 3.579869 2.414047 2.761761 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750974 + H ( 9) 2.365913 2.500997 + H ( 10) 2.577514 2.913396 1.633303 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974744967 3.50E-02 + 2 -134.9353912911 1.34E-02 + 3 -135.0995135120 4.00E-03 + 4 -135.1208002572 2.93E-03 + 5 -135.1516211000 2.72E-04 + 6 -135.1518841344 6.40E-05 + 7 -135.1519007663 1.26E-05 + 8 -135.1519014483 2.25E-06 + 9 -135.1519014683 7.75E-07 + 10 -135.1519014708 2.21E-07 + 11 -135.1519014711 3.00E-08 + 12 -135.1519014709 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 25.85 s + SCF energy in the final basis set = -135.1519014709 + Total energy in the final basis set = -135.1519014709 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337112 0.000000 + 2 C -0.094979 0.000000 + 3 N -0.423231 0.000000 + 4 H 0.104406 0.000000 + 5 H 0.098868 0.000000 + 6 H 0.122327 0.000000 + 7 H 0.083692 0.000000 + 8 H 0.105199 0.000000 + 9 H 0.171938 0.000000 + 10 H 0.168892 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2319 Y 0.8869 Z -0.8214 + Tot 1.2309 + Quadrupole Moments (Debye-Ang) + XX -19.0667 XY -0.7919 YY -22.1926 + XZ 0.9430 YZ 1.7882 ZZ -20.9131 + Octopole Moments (Debye-Ang^2) + XXX -12.8324 XXY 3.3711 XYY -0.9186 + YYY 7.2994 XXZ -0.9394 XYZ -2.1757 + YYZ -3.3907 XZZ -2.5364 YZZ 2.2989 + ZZZ -5.0389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7888 XXXY -5.2611 XXYY -38.5337 + XYYY -8.6487 YYYY -62.8278 XXXZ 13.4208 + XXYZ 0.8160 XYYZ 7.9156 YYYZ -2.2162 + XXZZ -37.2686 XYZZ -2.5891 YYZZ -19.8362 + XZZZ 15.9759 YZZZ -1.6192 ZZZZ -50.6402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0014124 -0.0019837 -0.0000059 -0.0000151 0.0000226 + 2 -0.0000348 -0.0011489 0.0022112 -0.0000013 -0.0001120 0.0000233 + 3 0.0000349 -0.0024600 -0.0001691 -0.0000597 0.0000298 0.0000851 + 7 8 9 10 + 1 -0.0006899 -0.0000572 -0.0000252 0.0013637 + 2 0.0006785 -0.0000290 0.0000709 -0.0016577 + 3 0.0019497 0.0000068 -0.0000464 0.0006289 + Max gradient component = 2.460E-03 + RMS gradient = 9.661E-04 + Gradient time: CPU 6.11 s wall 6.70 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151901471 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 80.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007842 0.015856 0.076776 0.080797 0.083530 0.083970 + 0.099543 0.134480 0.159688 0.160037 0.161122 0.163892 + 0.165285 0.234833 0.332360 0.339724 0.345977 0.346314 + 0.349692 0.349939 0.400951 0.455286 0.463297 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000157 + Step Taken. Stepsize is 0.013116 + + Maximum Tolerance Cnvgd? + Gradient 0.000100 0.000300 YES + Displacement 0.008965 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516904 + N ( 3) 2.442365 1.461977 + H ( 4) 1.088394 2.163441 3.394276 + H ( 5) 1.091727 2.159996 2.733596 1.762522 + H ( 6) 1.089233 2.149256 2.661556 1.769908 1.766026 + H ( 7) 2.154063 1.096282 2.147168 2.490767 2.511641 3.057079 + H ( 8) 2.139382 1.092443 2.076156 2.476954 3.053653 2.485696 + H ( 9) 3.321871 2.062011 1.010725 4.180268 3.573583 3.644876 + H ( 10) 2.537431 2.048191 1.012342 3.579869 2.414047 2.761761 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750974 + H ( 9) 2.365913 2.500997 + H ( 10) 2.577514 2.913396 1.633303 + + Final energy is -135.151901470912 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092443 +H 1 1.096282 2 106.259610 +N 1 1.461977 2 107.859313 3 121.867347 0 +H 4 1.010725 1 111.704843 2 -77.568122 0 +H 4 1.012342 1 110.422449 2 162.637587 0 +C 1 1.516904 2 109.064125 3 -118.529502 0 +H 7 1.088394 1 111.214893 2 58.261632 0 +H 7 1.089233 1 110.030653 2 -62.284953 0 +H 7 1.091727 1 110.736523 2 178.215687 0 +$end + +PES scan, value: 80.0000 energy: -135.1519014709 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516904 + N ( 3) 2.442365 1.461977 + H ( 4) 1.088394 2.163441 3.394276 + H ( 5) 1.091727 2.159996 2.733596 1.762522 + H ( 6) 1.089233 2.149256 2.661556 1.769908 1.766026 + H ( 7) 2.154063 1.096282 2.147168 2.490767 2.511641 3.057079 + H ( 8) 2.139382 1.092443 2.076156 2.476954 3.053653 2.485696 + H ( 9) 3.321871 2.062011 1.010725 4.180268 3.573583 3.644876 + H ( 10) 2.537431 2.048191 1.012342 3.579869 2.414047 2.761761 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750974 + H ( 9) 2.365913 2.500997 + H ( 10) 2.577514 2.913396 1.633303 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974744968 3.50E-02 + 2 -134.9353912912 1.34E-02 + 3 -135.0995135121 4.00E-03 + 4 -135.1208002573 2.93E-03 + 5 -135.1516211001 2.72E-04 + 6 -135.1518841345 6.40E-05 + 7 -135.1519007664 1.26E-05 + 8 -135.1519014484 2.25E-06 + 9 -135.1519014684 7.75E-07 + 10 -135.1519014709 2.21E-07 + 11 -135.1519014712 3.00E-08 + 12 -135.1519014710 4.72E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.49 s + SCF energy in the final basis set = -135.1519014710 + Total energy in the final basis set = -135.1519014710 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.523 -0.983 -0.825 -0.689 -0.557 -0.532 + -0.495 -0.433 -0.418 -0.411 -0.301 + -- Virtual -- + 0.069 0.102 0.110 0.134 0.146 0.159 0.175 0.223 + 0.246 0.293 0.309 0.350 0.370 0.384 0.445 0.456 + 0.469 0.494 0.499 0.506 0.526 0.534 0.556 0.581 + 0.593 0.614 0.650 0.679 0.718 0.817 0.831 0.857 + 0.891 0.949 0.978 1.006 1.013 1.073 1.084 1.098 + 1.119 1.158 1.174 1.184 1.208 1.216 1.251 1.282 + 1.323 1.342 1.371 1.374 1.410 1.429 1.465 1.531 + 1.549 1.568 1.604 1.656 1.687 1.742 1.821 1.861 + 2.223 2.295 2.323 2.348 2.406 2.432 2.486 2.548 + 2.569 2.630 2.671 2.740 2.804 2.809 2.833 2.845 + 2.890 2.905 2.955 2.990 2.992 3.021 3.057 3.083 + 3.090 3.109 3.140 3.161 3.216 3.255 3.277 3.311 + 3.347 3.364 3.376 3.388 3.415 3.451 3.470 3.490 + 3.496 3.507 3.550 3.600 3.657 3.678 3.727 3.747 + 3.775 3.788 3.804 3.823 3.845 3.859 3.893 3.931 + 3.949 3.970 4.009 4.028 4.046 4.083 4.109 4.123 + 4.135 4.169 4.187 4.251 4.272 4.292 4.325 4.376 + 4.419 4.458 4.507 4.640 4.689 4.770 4.803 4.813 + 4.824 4.841 4.898 4.923 5.004 5.038 5.080 5.148 + 5.213 5.268 5.294 5.320 5.343 5.346 5.391 5.469 + 5.480 5.534 5.675 5.739 5.774 5.790 5.835 5.896 + 5.987 6.090 6.138 6.723 12.131 12.904 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.337112 0.000000 + 2 C -0.094979 0.000000 + 3 N -0.423231 0.000000 + 4 H 0.104406 0.000000 + 5 H 0.098868 0.000000 + 6 H 0.122327 0.000000 + 7 H 0.083692 0.000000 + 8 H 0.105199 0.000000 + 9 H 0.171938 0.000000 + 10 H 0.168892 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.2319 Y 0.8869 Z -0.8214 + Tot 1.2309 + Quadrupole Moments (Debye-Ang) + XX -19.0667 XY -0.7919 YY -22.1926 + XZ 0.9430 YZ 1.7882 ZZ -20.9131 + Octopole Moments (Debye-Ang^2) + XXX -12.8324 XXY 3.3711 XYY -0.9186 + YYY 7.2994 XXZ -0.9394 XYZ -2.1757 + YYZ -3.3907 XZZ -2.5364 YZZ 2.2989 + ZZZ -5.0389 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.7888 XXXY -5.2611 XXYY -38.5337 + XYYY -8.6487 YYYY -62.8278 XXXZ 13.4208 + XXYZ 0.8160 XYYZ 7.9156 YYYZ -2.2162 + XXZZ -37.2686 XYZZ -2.5891 YYZZ -19.8362 + XZZZ 15.9759 YZZZ -1.6192 ZZZZ -50.6402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0014124 -0.0019837 -0.0000059 -0.0000151 0.0000226 + 2 -0.0000348 -0.0011489 0.0022112 -0.0000013 -0.0001120 0.0000233 + 3 0.0000349 -0.0024600 -0.0001691 -0.0000597 0.0000298 0.0000851 + 7 8 9 10 + 1 -0.0006899 -0.0000572 -0.0000252 0.0013637 + 2 0.0006785 -0.0000290 0.0000709 -0.0016577 + 3 0.0019497 0.0000068 -0.0000464 0.0006289 + Max gradient component = 2.460E-03 + RMS gradient = 9.661E-04 + Gradient time: CPU 6.12 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2555166784 -0.1779816057 -0.3155572084 + 2 C 0.0225433761 0.3936103887 0.3582808633 + 3 N -1.0854229055 -0.5560684914 0.2694198508 + 4 H 2.1090833526 0.4882879416 -0.2055125522 + 5 H 1.0798010000 -0.3243950878 -1.3830563394 + 6 H 1.5063950273 -1.1432192637 0.1223980609 + 7 H -0.2132559419 1.3774572418 -0.0639493290 + 8 H 0.2383301798 0.5586099252 1.4164122272 + 9 H -1.9734715255 -0.1134373019 0.4618065151 + 10 H -1.1355223881 -0.9544662138 -0.6598843478 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151901471 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 80.000 90.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055914 0.072159 0.081105 0.082994 + 0.083784 0.100648 0.133223 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218497 0.306667 0.340966 0.345319 + 0.346138 0.349014 0.349989 0.367180 0.455826 0.458513 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01639096 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01368528 + Step Taken. Stepsize is 0.171946 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171929 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.202818 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2695097124 -0.1796590120 -0.3247376847 + 2 C 0.0309818750 0.3944831585 0.3367253926 + 3 N -1.0990509160 -0.5299268391 0.2624171116 + 4 H 2.1258300932 0.4798847018 -0.1970065789 + 5 H 1.1078361315 -0.3157598835 -1.3958193525 + 6 H 1.5078159911 -1.1502847122 0.1083272351 + 7 H -0.2418277645 1.3935852141 -0.0227670096 + 8 H 0.2250758097 0.5549225683 1.3997456107 + 9 H -1.9863978544 -0.0889651949 0.4616071857 + 10 H -1.1357762249 -1.0098824681 -0.6281341695 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0829350289 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516946 + N ( 3) 2.465262 1.461858 + H ( 4) 1.088392 2.163458 3.410373 + H ( 5) 1.091732 2.160040 2.768748 1.762531 + H ( 6) 1.089243 2.149305 2.684091 1.769922 1.766033 + H ( 7) 2.202368 1.096296 2.125102 2.543818 2.574631 3.090261 + H ( 8) 2.145762 1.092440 2.055171 2.483569 3.058192 2.494176 + H ( 9) 3.350746 2.078254 1.010697 4.203306 3.616041 3.668888 + H ( 10) 2.562561 2.065072 1.012318 3.611558 2.470818 2.747848 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.716070 + H ( 9) 2.340107 2.487029 + H ( 10) 2.634819 2.900488 1.661079 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2578 shell pairs + There are 17702 function pairs ( 22176 Cartesian) + Smallest overlap matrix eigenvalue = 7.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0915158066 3.49E-02 + 2 -134.9343321798 1.34E-02 + 3 -135.0980723069 3.99E-03 + 4 -135.1191684376 2.92E-03 + 5 -135.1497947246 2.68E-04 + 6 -135.1500483626 6.30E-05 + 7 -135.1500644927 1.23E-05 + 8 -135.1500651371 2.35E-06 + 9 -135.1500651583 8.18E-07 + 10 -135.1500651612 2.11E-07 + 11 -135.1500651615 2.95E-08 + 12 -135.1500651614 4.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.22 s + SCF energy in the final basis set = -135.1500651614 + Total energy in the final basis set = -135.1500651614 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.554 -10.525 -0.979 -0.824 -0.690 -0.559 -0.526 + -0.496 -0.434 -0.422 -0.411 -0.293 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.147 0.158 0.173 0.225 + 0.248 0.292 0.307 0.348 0.369 0.389 0.444 0.460 + 0.472 0.494 0.501 0.507 0.526 0.532 0.557 0.581 + 0.593 0.613 0.657 0.679 0.714 0.817 0.824 0.852 + 0.897 0.951 0.982 1.008 1.020 1.071 1.082 1.096 + 1.115 1.146 1.168 1.181 1.197 1.213 1.263 1.299 + 1.322 1.350 1.366 1.378 1.419 1.429 1.454 1.528 + 1.551 1.573 1.607 1.650 1.698 1.743 1.832 1.848 + 2.215 2.286 2.319 2.344 2.406 2.425 2.500 2.542 + 2.563 2.629 2.684 2.734 2.802 2.804 2.830 2.845 + 2.885 2.910 2.957 2.992 3.002 3.026 3.058 3.080 + 3.082 3.110 3.139 3.166 3.223 3.257 3.271 3.311 + 3.339 3.360 3.370 3.387 3.416 3.445 3.478 3.492 + 3.497 3.513 3.563 3.590 3.649 3.666 3.731 3.744 + 3.758 3.782 3.806 3.820 3.847 3.858 3.895 3.946 + 3.964 3.982 4.011 4.032 4.051 4.084 4.106 4.118 + 4.141 4.169 4.201 4.247 4.266 4.280 4.326 4.374 + 4.414 4.438 4.502 4.635 4.677 4.764 4.797 4.815 + 4.833 4.843 4.882 4.939 5.014 5.049 5.089 5.131 + 5.218 5.258 5.277 5.304 5.323 5.346 5.392 5.453 + 5.476 5.513 5.698 5.729 5.769 5.790 5.849 5.922 + 5.981 6.112 6.147 6.698 12.068 12.903 13.470 + + Beta MOs + -- Occupied -- +-14.714 -10.554 -10.525 -0.979 -0.824 -0.690 -0.559 -0.526 + -0.496 -0.434 -0.422 -0.411 -0.293 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.147 0.158 0.173 0.225 + 0.248 0.292 0.307 0.348 0.369 0.389 0.444 0.460 + 0.472 0.494 0.501 0.507 0.526 0.532 0.557 0.581 + 0.593 0.613 0.657 0.679 0.714 0.817 0.824 0.852 + 0.897 0.951 0.982 1.008 1.020 1.071 1.082 1.096 + 1.115 1.146 1.168 1.181 1.197 1.213 1.263 1.299 + 1.322 1.350 1.366 1.378 1.419 1.429 1.454 1.528 + 1.551 1.573 1.607 1.650 1.698 1.743 1.832 1.848 + 2.215 2.286 2.319 2.344 2.406 2.425 2.500 2.542 + 2.563 2.629 2.684 2.734 2.802 2.804 2.830 2.845 + 2.885 2.910 2.957 2.992 3.002 3.026 3.058 3.080 + 3.082 3.110 3.139 3.166 3.223 3.257 3.271 3.311 + 3.339 3.360 3.370 3.387 3.416 3.445 3.478 3.492 + 3.497 3.513 3.563 3.590 3.649 3.666 3.731 3.744 + 3.758 3.782 3.806 3.820 3.847 3.858 3.895 3.946 + 3.964 3.982 4.011 4.032 4.051 4.084 4.106 4.118 + 4.141 4.169 4.201 4.247 4.266 4.280 4.326 4.374 + 4.414 4.438 4.502 4.635 4.677 4.764 4.797 4.815 + 4.833 4.843 4.882 4.939 5.014 5.049 5.089 5.131 + 5.218 5.258 5.277 5.304 5.323 5.346 5.392 5.453 + 5.476 5.513 5.698 5.729 5.769 5.790 5.849 5.922 + 5.981 6.112 6.147 6.698 12.068 12.903 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.339305 0.000000 + 2 C -0.090942 0.000000 + 3 N -0.437607 0.000000 + 4 H 0.106326 0.000000 + 5 H 0.100592 0.000000 + 6 H 0.123133 0.000000 + 7 H 0.084382 0.000000 + 8 H 0.103227 0.000000 + 9 H 0.177410 0.000000 + 10 H 0.172783 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1967 Y 0.7666 Z -0.7923 + Tot 1.1198 + Quadrupole Moments (Debye-Ang) + XX -18.9656 XY -0.7857 YY -21.8530 + XZ 0.8042 YZ 1.8662 ZZ -21.1008 + Octopole Moments (Debye-Ang^2) + XXX -12.8220 XXY 3.2518 XYY -1.3049 + YYY 6.4409 XXZ -0.6498 XYZ -2.2591 + YYZ -3.1542 XZZ -2.4829 YZZ 2.1736 + ZZZ -4.6777 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.5505 XXXY -4.8327 XXYY -38.5420 + XYYY -7.8546 YYYY -61.4669 XXXZ 13.5074 + XXYZ 0.8458 XYYZ 8.0633 YYYZ -2.2134 + XXZZ -37.8285 XYZZ -2.5170 YYZZ -19.6560 + XZZZ 16.1496 YZZZ -1.9317 ZZZZ -50.4513 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034472 0.0097465 -0.0051655 0.0003829 -0.0002185 0.0005603 + 2 -0.0023234 -0.0043661 0.0085468 -0.0000545 0.0000084 -0.0002359 + 3 0.0018992 -0.0121848 -0.0000161 -0.0002047 0.0000963 -0.0003217 + 7 8 9 10 + 1 -0.0059743 -0.0040122 -0.0018220 0.0030555 + 2 0.0009879 0.0015557 0.0003604 -0.0044793 + 3 0.0087550 -0.0011618 0.0030572 0.0000814 + Max gradient component = 1.218E-02 + RMS gradient = 4.318E-03 + Gradient time: CPU 6.08 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2695097124 -0.1796590120 -0.3247376847 + 2 C 0.0309818750 0.3944831585 0.3367253926 + 3 N -1.0990509160 -0.5299268391 0.2624171116 + 4 H 2.1258300932 0.4798847018 -0.1970065789 + 5 H 1.1078361315 -0.3157598835 -1.3958193525 + 6 H 1.5078159911 -1.1502847122 0.1083272351 + 7 H -0.2418277645 1.3935852141 -0.0227670096 + 8 H 0.2250758097 0.5549225683 1.3997456107 + 9 H -1.9863978544 -0.0889651949 0.4616071857 + 10 H -1.1357762249 -1.0098824681 -0.6281341695 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150065161 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 89.851 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964133 0.044993 0.060655 0.073423 0.082038 0.083059 + 0.083788 0.119002 0.138587 0.160000 0.161467 0.229060 + 0.314080 0.341078 0.346136 0.346968 0.349050 0.350060 + 0.367176 0.456629 0.462420 1.042090 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00003069 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00080063 + Step Taken. Stepsize is 0.078248 + + Maximum Tolerance Cnvgd? + Gradient 0.005797 0.000300 NO + Displacement 0.034404 0.001200 NO + Energy change 0.001836 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.106748 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2564004493 -0.1768917367 -0.3243087215 + 2 C 0.0287685478 0.3991334639 0.3460213636 + 3 N -1.0944696133 -0.5324680244 0.2623593154 + 4 H 2.1159976855 0.4782245113 -0.1981240629 + 5 H 1.0893258768 -0.3096089381 -1.3950609723 + 6 H 1.4894493033 -1.1494737022 0.1067820753 + 7 H -0.2206563958 1.4009382378 -0.0243511039 + 8 H 0.2383481630 0.5567878805 1.4082068485 + 9 H -1.9855946297 -0.0937360674 0.4391999219 + 10 H -1.1135725338 -1.0245080919 -0.6203669235 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2457077812 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.512689 + N ( 3) 2.448919 1.461692 + H ( 4) 1.088121 2.158443 3.397152 + H ( 5) 1.091805 2.158348 2.750576 1.762780 + H ( 6) 1.089067 2.142197 2.661116 1.770574 1.766636 + H ( 7) 2.182022 1.096814 2.140984 2.518243 2.553600 3.073477 + H ( 8) 2.139235 1.094083 2.067812 2.472254 3.055015 2.484007 + H ( 9) 3.331725 2.075876 1.008892 4.190033 3.586956 3.647056 + H ( 10) 2.534339 2.065334 1.010779 3.587007 2.442129 2.705566 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.724963 + H ( 9) 2.358800 2.511589 + H ( 10) 2.652419 2.905735 1.658144 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0994679212 3.50E-02 + 2 -134.9352963303 1.34E-02 + 3 -135.0985199767 3.99E-03 + 4 -135.1196636887 2.92E-03 + 5 -135.1503407852 2.66E-04 + 6 -135.1505908009 6.31E-05 + 7 -135.1506069788 1.23E-05 + 8 -135.1506076167 2.31E-06 + 9 -135.1506076375 7.90E-07 + 10 -135.1506076401 2.15E-07 + 11 -135.1506076404 2.98E-08 + 12 -135.1506076403 4.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.95 s + SCF energy in the final basis set = -135.1506076403 + Total energy in the final basis set = -135.1506076403 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.554 -10.524 -0.980 -0.825 -0.690 -0.560 -0.527 + -0.497 -0.433 -0.420 -0.412 -0.294 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.225 + 0.247 0.292 0.309 0.350 0.370 0.388 0.446 0.458 + 0.471 0.494 0.500 0.507 0.526 0.533 0.559 0.580 + 0.594 0.612 0.657 0.679 0.713 0.822 0.826 0.855 + 0.897 0.951 0.983 1.007 1.019 1.075 1.081 1.096 + 1.117 1.148 1.172 1.179 1.197 1.212 1.265 1.294 + 1.321 1.348 1.367 1.377 1.418 1.429 1.457 1.528 + 1.548 1.571 1.605 1.650 1.698 1.746 1.830 1.853 + 2.218 2.290 2.324 2.346 2.411 2.429 2.497 2.544 + 2.569 2.629 2.679 2.736 2.803 2.804 2.832 2.845 + 2.885 2.911 2.957 2.995 3.005 3.027 3.057 3.081 + 3.085 3.109 3.141 3.165 3.222 3.255 3.270 3.312 + 3.340 3.365 3.369 3.384 3.416 3.448 3.473 3.496 + 3.497 3.518 3.563 3.597 3.655 3.666 3.730 3.749 + 3.766 3.785 3.811 3.819 3.851 3.860 3.898 3.945 + 3.960 3.976 4.011 4.034 4.046 4.084 4.111 4.122 + 4.145 4.172 4.203 4.250 4.265 4.280 4.326 4.377 + 4.418 4.447 4.505 4.631 4.677 4.767 4.800 4.816 + 4.828 4.843 4.883 4.936 5.004 5.043 5.094 5.132 + 5.222 5.270 5.280 5.309 5.333 5.350 5.399 5.461 + 5.479 5.521 5.701 5.735 5.769 5.790 5.847 5.922 + 5.988 6.114 6.148 6.702 12.076 12.939 13.507 + + Beta MOs + -- Occupied -- +-14.714 -10.554 -10.524 -0.980 -0.825 -0.690 -0.560 -0.527 + -0.497 -0.433 -0.420 -0.412 -0.294 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.225 + 0.247 0.292 0.309 0.350 0.370 0.388 0.446 0.458 + 0.471 0.494 0.500 0.507 0.526 0.533 0.559 0.580 + 0.594 0.612 0.657 0.679 0.713 0.822 0.826 0.855 + 0.897 0.951 0.983 1.007 1.019 1.075 1.081 1.096 + 1.117 1.148 1.172 1.179 1.197 1.212 1.265 1.294 + 1.321 1.348 1.367 1.377 1.418 1.429 1.457 1.528 + 1.548 1.571 1.605 1.650 1.698 1.746 1.830 1.853 + 2.218 2.290 2.324 2.346 2.411 2.429 2.497 2.544 + 2.569 2.629 2.679 2.736 2.803 2.804 2.832 2.845 + 2.885 2.911 2.957 2.995 3.005 3.027 3.057 3.081 + 3.085 3.109 3.141 3.165 3.222 3.255 3.270 3.312 + 3.340 3.365 3.369 3.384 3.416 3.448 3.473 3.496 + 3.497 3.518 3.563 3.597 3.655 3.666 3.730 3.749 + 3.766 3.785 3.811 3.819 3.851 3.860 3.898 3.945 + 3.960 3.976 4.011 4.034 4.046 4.084 4.111 4.122 + 4.145 4.172 4.203 4.250 4.265 4.280 4.326 4.377 + 4.418 4.447 4.505 4.631 4.677 4.767 4.800 4.816 + 4.828 4.843 4.883 4.936 5.004 5.043 5.094 5.132 + 5.222 5.270 5.280 5.309 5.333 5.350 5.399 5.461 + 5.479 5.521 5.701 5.735 5.769 5.790 5.847 5.922 + 5.988 6.114 6.148 6.702 12.076 12.939 13.507 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.340018 0.000000 + 2 C -0.088540 0.000000 + 3 N -0.436012 0.000000 + 4 H 0.105683 0.000000 + 5 H 0.100136 0.000000 + 6 H 0.122704 0.000000 + 7 H 0.083813 0.000000 + 8 H 0.101935 0.000000 + 9 H 0.176904 0.000000 + 10 H 0.173396 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1952 Y 0.7525 Z -0.8096 + Tot 1.1224 + Quadrupole Moments (Debye-Ang) + XX -19.0415 XY -0.7305 YY -21.7897 + XZ 0.8627 YZ 1.8542 ZZ -21.1437 + Octopole Moments (Debye-Ang^2) + XXX -12.7703 XXY 3.2470 XYY -1.2915 + YYY 6.2993 XXZ -0.7630 XYZ -2.2374 + YYZ -3.2415 XZZ -2.3231 YZZ 2.1738 + ZZZ -4.8128 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.5706 XXXY -5.0432 XXYY -38.2888 + XYYY -7.8921 YYYY -61.6360 XXXZ 13.4947 + XXYZ 0.8009 XYYZ 7.9949 YYYZ -2.2747 + XXZZ -37.6544 XYZZ -2.5935 YYZZ -19.7522 + XZZZ 16.0282 YZZZ -2.0050 ZZZZ -50.6887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003717 0.0076543 -0.0052973 -0.0001642 -0.0000687 -0.0000599 + 2 -0.0012100 -0.0036436 0.0053019 0.0001222 -0.0000795 0.0000519 + 3 0.0018296 -0.0100360 -0.0023622 -0.0000388 -0.0000031 -0.0000021 + 7 8 9 10 + 1 -0.0029788 -0.0020942 -0.0000443 0.0026813 + 2 0.0018213 0.0016403 0.0000665 -0.0040708 + 3 0.0069698 -0.0001272 0.0024996 0.0012704 + Max gradient component = 1.004E-02 + RMS gradient = 3.361E-03 + Gradient time: CPU 6.03 s wall 6.38 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2564004493 -0.1768917367 -0.3243087215 + 2 C 0.0287685478 0.3991334639 0.3460213636 + 3 N -1.0944696133 -0.5324680244 0.2623593154 + 4 H 2.1159976855 0.4782245113 -0.1981240629 + 5 H 1.0893258768 -0.3096089381 -1.3950609723 + 6 H 1.4894493033 -1.1494737022 0.1067820753 + 7 H -0.2206563958 1.4009382378 -0.0243511039 + 8 H 0.2383481630 0.5567878805 1.4082068485 + 9 H -1.9855946297 -0.0937360674 0.4391999219 + 10 H -1.1135725338 -1.0245080919 -0.6203669235 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150607640 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954383 0.035251 0.045069 0.070486 0.080150 0.083029 + 0.083797 0.102761 0.133785 0.159815 0.160000 0.165595 + 0.235290 0.332709 0.341418 0.346129 0.348324 0.349584 + 0.351981 0.378754 0.455547 0.465445 1.057253 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00060720 + Step Taken. Stepsize is 0.126202 + + Maximum Tolerance Cnvgd? + Gradient 0.002410 0.000300 NO + Displacement 0.066073 0.001200 NO + Energy change -0.000542 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.134703 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2444866257 -0.1737006075 -0.3238174401 + 2 C 0.0234669376 0.4009335629 0.3632956930 + 3 N -1.0941633969 -0.5313835796 0.2700102094 + 4 H 2.1087292582 0.4768258739 -0.2046089953 + 5 H 1.0658612856 -0.3011628221 -1.3932829887 + 6 H 1.4805197706 -1.1491364613 0.0998431612 + 7 H -0.2030676120 1.3993148490 -0.0303659001 + 8 H 0.2529953247 0.5537964346 1.4226841190 + 9 H -1.9913602965 -0.0906089724 0.4000799014 + 10 H -1.0834710438 -1.0364807446 -0.6034800194 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3626506576 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514337 + N ( 3) 2.439232 1.458429 + H ( 4) 1.088260 2.162543 3.391205 + H ( 5) 1.091746 2.159883 2.735919 1.762324 + H ( 6) 1.089346 2.143625 2.653219 1.769489 1.766473 + H ( 7) 2.157755 1.096838 2.147527 2.495146 2.521775 3.057127 + H ( 8) 2.136018 1.094694 2.078728 2.469363 3.053093 2.481271 + H ( 9) 3.316872 2.074246 1.008049 4.183105 3.550646 3.642056 + H ( 10) 2.498397 2.055755 1.009070 3.555185 2.405018 2.661091 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.741910 + H ( 9) 2.367097 2.549139 + H ( 10) 2.652672 2.901804 1.651081 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1050470496 3.51E-02 + 2 -134.9358776972 1.34E-02 + 3 -135.0989150117 3.99E-03 + 4 -135.1201036958 2.92E-03 + 5 -135.1507042128 2.64E-04 + 6 -135.1509509983 6.28E-05 + 7 -135.1509670380 1.21E-05 + 8 -135.1509676638 2.28E-06 + 9 -135.1509676843 7.64E-07 + 10 -135.1509676867 2.18E-07 + 11 -135.1509676869 2.98E-08 + 12 -135.1509676868 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 25.89 s + SCF energy in the final basis set = -135.1509676868 + Total energy in the final basis set = -135.1509676868 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.296 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.226 + 0.247 0.292 0.310 0.352 0.371 0.386 0.448 0.457 + 0.470 0.493 0.498 0.506 0.525 0.534 0.560 0.579 + 0.595 0.611 0.656 0.675 0.712 0.826 0.828 0.858 + 0.898 0.950 0.984 1.008 1.017 1.076 1.083 1.095 + 1.120 1.150 1.173 1.179 1.199 1.212 1.264 1.292 + 1.320 1.344 1.369 1.370 1.418 1.431 1.461 1.529 + 1.548 1.569 1.603 1.649 1.698 1.751 1.827 1.857 + 2.222 2.291 2.326 2.347 2.415 2.434 2.491 2.550 + 2.574 2.628 2.672 2.735 2.804 2.807 2.833 2.847 + 2.888 2.910 2.955 2.997 3.007 3.027 3.055 3.085 + 3.090 3.108 3.143 3.163 3.221 3.254 3.271 3.313 + 3.341 3.365 3.372 3.383 3.415 3.453 3.467 3.495 + 3.500 3.523 3.560 3.602 3.658 3.671 3.725 3.752 + 3.774 3.785 3.811 3.821 3.856 3.864 3.899 3.941 + 3.951 3.970 4.010 4.038 4.040 4.085 4.116 4.125 + 4.147 4.177 4.202 4.251 4.264 4.278 4.324 4.381 + 4.418 4.459 4.504 4.632 4.683 4.768 4.802 4.814 + 4.823 4.845 4.883 4.930 4.997 5.039 5.097 5.147 + 5.220 5.275 5.290 5.312 5.340 5.351 5.399 5.467 + 5.480 5.532 5.700 5.740 5.771 5.787 5.839 5.922 + 5.994 6.114 6.154 6.711 12.082 12.986 13.504 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.296 + -- Virtual -- + 0.070 0.102 0.109 0.134 0.147 0.158 0.174 0.226 + 0.247 0.292 0.310 0.352 0.371 0.386 0.448 0.457 + 0.470 0.493 0.498 0.506 0.525 0.534 0.560 0.579 + 0.595 0.611 0.656 0.675 0.712 0.826 0.828 0.858 + 0.898 0.950 0.984 1.008 1.017 1.076 1.083 1.095 + 1.120 1.150 1.173 1.179 1.199 1.212 1.264 1.292 + 1.320 1.344 1.369 1.370 1.418 1.431 1.461 1.529 + 1.548 1.569 1.603 1.649 1.698 1.751 1.827 1.857 + 2.222 2.291 2.326 2.347 2.415 2.434 2.491 2.550 + 2.574 2.628 2.672 2.735 2.804 2.807 2.833 2.847 + 2.888 2.910 2.955 2.997 3.007 3.027 3.055 3.085 + 3.090 3.108 3.143 3.163 3.221 3.254 3.271 3.313 + 3.341 3.365 3.372 3.383 3.415 3.453 3.467 3.495 + 3.500 3.523 3.560 3.602 3.658 3.671 3.725 3.752 + 3.774 3.785 3.811 3.821 3.856 3.864 3.899 3.941 + 3.951 3.970 4.010 4.038 4.040 4.085 4.116 4.125 + 4.147 4.177 4.202 4.251 4.264 4.278 4.324 4.381 + 4.418 4.459 4.504 4.632 4.683 4.768 4.802 4.814 + 4.823 4.845 4.883 4.930 4.997 5.039 5.097 5.147 + 5.220 5.275 5.290 5.312 5.340 5.351 5.399 5.467 + 5.480 5.532 5.700 5.740 5.771 5.787 5.839 5.922 + 5.994 6.114 6.154 6.711 12.082 12.986 13.504 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341461 0.000000 + 2 C -0.086630 0.000000 + 3 N -0.432094 0.000000 + 4 H 0.105838 0.000000 + 5 H 0.099658 0.000000 + 6 H 0.122163 0.000000 + 7 H 0.082874 0.000000 + 8 H 0.100436 0.000000 + 9 H 0.176305 0.000000 + 10 H 0.172911 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1764 Y 0.7419 Z -0.8585 + Tot 1.1483 + Quadrupole Moments (Debye-Ang) + XX -19.1104 XY -0.7310 YY -21.7474 + XZ 0.9830 YZ 1.8197 ZZ -21.2293 + Octopole Moments (Debye-Ang^2) + XXX -12.5867 XXY 3.3406 XYY -1.2176 + YYY 6.1024 XXZ -1.0862 XYZ -2.2262 + YYZ -3.4158 XZZ -2.0525 YZZ 2.2125 + ZZZ -5.1552 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.8345 XXXY -5.3636 XXYY -38.1337 + XYYY -7.8668 YYYY -61.5057 XXXZ 13.8591 + XXYZ 0.7860 XYYZ 7.9704 YYYZ -2.3603 + XXZZ -37.7960 XYZZ -2.6853 YYZZ -19.8925 + XZZZ 16.1638 YZZZ -2.0412 ZZZZ -51.2441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008408 0.0019752 -0.0039333 -0.0000114 0.0001608 -0.0002623 + 2 0.0001848 -0.0037070 0.0043078 0.0000184 -0.0001695 0.0001730 + 3 0.0007696 -0.0054538 -0.0035516 -0.0001699 -0.0000292 0.0001631 + 7 8 9 10 + 1 -0.0003725 -0.0001532 0.0007804 0.0026569 + 2 0.0016832 0.0007549 -0.0005393 -0.0027065 + 3 0.0036308 0.0006380 0.0014735 0.0025294 + Max gradient component = 5.454E-03 + RMS gradient = 2.134E-03 + Gradient time: CPU 6.04 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2444866257 -0.1737006075 -0.3238174401 + 2 C 0.0234669376 0.4009335629 0.3632956930 + 3 N -1.0941633969 -0.5313835796 0.2700102094 + 4 H 2.1087292582 0.4768258739 -0.2046089953 + 5 H 1.0658612856 -0.3011628221 -1.3932829887 + 6 H 1.4805197706 -1.1491364613 0.0998431612 + 7 H -0.2030676120 1.3993148490 -0.0303659001 + 8 H 0.2529953247 0.5537964346 1.4226841190 + 9 H -1.9913602965 -0.0906089724 0.4000799014 + 10 H -1.0834710438 -1.0364807446 -0.6034800194 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150967687 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.942378 0.024112 0.045086 0.072067 0.080740 0.083038 + 0.083818 0.110006 0.136994 0.159916 0.160000 0.162013 + 0.165628 0.237615 0.333504 0.341492 0.346137 0.348775 + 0.349923 0.358057 0.377782 0.457132 0.472290 1.078390 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000060 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00009515 + Step Taken. Stepsize is 0.055724 + + Maximum Tolerance Cnvgd? + Gradient 0.001328 0.000300 NO + Displacement 0.032056 0.001200 NO + Energy change -0.000360 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052078 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2429782526 -0.1733389077 -0.3236788650 + 2 C 0.0227049241 0.4002293762 0.3701258996 + 3 N -1.0953014101 -0.5316621292 0.2754332931 + 4 H 2.1069149349 0.4779633960 -0.2067738245 + 5 H 1.0582656338 -0.2983472835 -1.3923412171 + 6 H 1.4838384634 -1.1497087557 0.0959815947 + 7 H -0.2036677555 1.3950649380 -0.0312701937 + 8 H 0.2583573253 0.5517429478 1.4273412966 + 9 H -1.9922820544 -0.0825942131 0.3818152550 + 10 H -1.0778114610 -1.0409518360 -0.5962754981 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3453078367 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516381 + N ( 3) 2.440263 1.458536 + H ( 4) 1.088232 2.163975 3.392058 + H ( 5) 1.091689 2.160251 2.733818 1.762922 + H ( 6) 1.089691 2.147644 2.658223 1.768955 1.766645 + H ( 7) 2.153643 1.096386 2.145077 2.492121 2.512496 3.056099 + H ( 8) 2.135719 1.093706 2.081598 2.468388 3.051740 2.483800 + H ( 9) 3.312532 2.072059 1.008739 4.179004 3.535537 3.647444 + H ( 10) 2.492614 2.054768 1.009732 3.549831 2.397500 2.655767 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747057 + H ( 9) 2.356535 2.561423 + H ( 10) 2.649063 2.901215 1.646623 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1030835053 3.50E-02 + 2 -134.9357788745 1.34E-02 + 3 -135.0990110125 3.99E-03 + 4 -135.1201929673 2.92E-03 + 5 -135.1507703376 2.66E-04 + 6 -135.1510203601 6.28E-05 + 7 -135.1510363869 1.21E-05 + 8 -135.1510370112 2.28E-06 + 9 -135.1510370317 7.61E-07 + 10 -135.1510370341 2.20E-07 + 11 -135.1510370343 2.98E-08 + 12 -135.1510370342 4.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 25.97 s + SCF energy in the final basis set = -135.1510370342 + Total energy in the final basis set = -135.1510370342 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.415 -0.413 -0.297 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.147 0.158 0.174 0.226 + 0.246 0.292 0.310 0.351 0.371 0.386 0.449 0.457 + 0.470 0.492 0.497 0.506 0.525 0.534 0.559 0.579 + 0.595 0.611 0.656 0.673 0.711 0.826 0.828 0.860 + 0.898 0.950 0.984 1.009 1.016 1.075 1.084 1.095 + 1.120 1.150 1.173 1.178 1.200 1.213 1.263 1.292 + 1.320 1.341 1.366 1.370 1.418 1.430 1.462 1.529 + 1.548 1.569 1.602 1.648 1.697 1.751 1.825 1.858 + 2.221 2.292 2.324 2.347 2.415 2.434 2.489 2.552 + 2.575 2.627 2.669 2.735 2.804 2.807 2.832 2.848 + 2.889 2.909 2.954 2.997 3.007 3.026 3.056 3.085 + 3.091 3.108 3.144 3.162 3.221 3.254 3.271 3.312 + 3.339 3.362 3.374 3.383 3.414 3.453 3.465 3.493 + 3.501 3.523 3.556 3.600 3.658 3.674 3.723 3.749 + 3.776 3.784 3.810 3.824 3.856 3.865 3.899 3.939 + 3.948 3.970 4.010 4.038 4.040 4.085 4.117 4.122 + 4.143 4.178 4.199 4.250 4.263 4.277 4.324 4.383 + 4.414 4.464 4.502 4.635 4.686 4.767 4.802 4.811 + 4.825 4.843 4.883 4.928 4.995 5.039 5.100 5.152 + 5.218 5.275 5.292 5.313 5.338 5.354 5.396 5.468 + 5.480 5.534 5.694 5.738 5.770 5.785 5.836 5.917 + 5.993 6.110 6.152 6.714 12.074 12.977 13.493 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.524 -0.982 -0.825 -0.690 -0.560 -0.529 + -0.498 -0.434 -0.415 -0.413 -0.297 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.147 0.158 0.174 0.226 + 0.246 0.292 0.310 0.351 0.371 0.386 0.449 0.457 + 0.470 0.492 0.497 0.506 0.525 0.534 0.559 0.579 + 0.595 0.611 0.656 0.673 0.711 0.826 0.828 0.860 + 0.898 0.950 0.984 1.009 1.016 1.075 1.084 1.095 + 1.120 1.150 1.173 1.178 1.200 1.213 1.263 1.292 + 1.320 1.341 1.366 1.370 1.418 1.430 1.462 1.529 + 1.548 1.569 1.602 1.648 1.697 1.751 1.825 1.858 + 2.221 2.292 2.324 2.347 2.415 2.434 2.489 2.552 + 2.575 2.627 2.669 2.735 2.804 2.807 2.832 2.848 + 2.889 2.909 2.954 2.997 3.007 3.026 3.056 3.085 + 3.091 3.108 3.144 3.162 3.221 3.254 3.271 3.312 + 3.339 3.362 3.374 3.383 3.414 3.453 3.465 3.493 + 3.501 3.523 3.556 3.600 3.658 3.674 3.723 3.749 + 3.776 3.784 3.810 3.824 3.856 3.865 3.899 3.939 + 3.948 3.970 4.010 4.038 4.040 4.085 4.117 4.122 + 4.143 4.178 4.199 4.250 4.263 4.277 4.324 4.383 + 4.414 4.464 4.502 4.635 4.686 4.767 4.802 4.811 + 4.825 4.843 4.883 4.928 4.995 5.039 5.100 5.152 + 5.218 5.275 5.292 5.313 5.338 5.354 5.396 5.468 + 5.480 5.534 5.694 5.738 5.770 5.785 5.836 5.917 + 5.993 6.110 6.152 6.714 12.074 12.977 13.493 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341693 0.000000 + 2 C -0.087185 0.000000 + 3 N -0.429890 0.000000 + 4 H 0.105996 0.000000 + 5 H 0.099555 0.000000 + 6 H 0.122149 0.000000 + 7 H 0.083060 0.000000 + 8 H 0.100480 0.000000 + 9 H 0.175325 0.000000 + 10 H 0.172204 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1600 Y 0.7510 Z -0.8873 + Tot 1.1735 + Quadrupole Moments (Debye-Ang) + XX -19.1491 XY -0.7697 YY -21.7322 + XZ 1.0653 YZ 1.8172 ZZ -21.2734 + Octopole Moments (Debye-Ang^2) + XXX -12.4712 XXY 3.4329 XYY -1.1883 + YYY 6.0840 XXZ -1.2838 XYZ -2.2431 + YYZ -3.4945 XZZ -1.9434 YZZ 2.2580 + ZZZ -5.3282 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.8667 XXXY -5.5761 XXYY -38.1281 + XYYY -7.8758 YYYY -61.4091 XXXZ 14.2144 + XXYZ 0.8306 XYYZ 7.9953 YYYZ -2.3607 + XXZZ -37.9907 XYZZ -2.7242 YYZZ -19.9517 + XZZZ 16.3022 YZZZ -2.0206 ZZZZ -51.4867 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003784 0.0005102 -0.0027625 -0.0000282 0.0000562 -0.0000482 + 2 0.0001771 -0.0027638 0.0042668 -0.0000172 -0.0001759 0.0000026 + 3 0.0003080 -0.0030863 -0.0031872 -0.0001158 -0.0000225 0.0001162 + 7 8 9 10 + 1 -0.0002917 0.0002781 0.0004859 0.0021786 + 2 0.0012475 0.0003398 -0.0004305 -0.0026466 + 3 0.0026250 0.0002433 0.0010012 0.0021181 + Max gradient component = 4.267E-03 + RMS gradient = 1.635E-03 + Gradient time: CPU 6.13 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2429782526 -0.1733389077 -0.3236788650 + 2 C 0.0227049241 0.4002293762 0.3701258996 + 3 N -1.0953014101 -0.5316621292 0.2754332931 + 4 H 2.1069149349 0.4779633960 -0.2067738245 + 5 H 1.0582656338 -0.2983472835 -1.3923412171 + 6 H 1.4838384634 -1.1497087557 0.0959815947 + 7 H -0.2036677555 1.3950649380 -0.0312701937 + 8 H 0.2583573253 0.5517429478 1.4273412966 + 9 H -1.9922820544 -0.0825942131 0.3818152550 + 10 H -1.0778114610 -1.0409518360 -0.5962754981 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151037034 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013475 0.045171 0.074580 0.081535 0.083143 0.083794 + 0.107971 0.134754 0.159642 0.159988 0.160000 0.164222 + 0.165688 0.235186 0.329386 0.340751 0.345848 0.346180 + 0.349399 0.350328 0.384668 0.456254 0.462046 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00008102 + Step Taken. Stepsize is 0.067660 + + Maximum Tolerance Cnvgd? + Gradient 0.000905 0.000300 NO + Displacement 0.036425 0.001200 NO + Energy change -0.000069 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058847 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2427815474 -0.1731782252 -0.3243364611 + 2 C 0.0231375284 0.3982063123 0.3759610020 + 3 N -1.0971879670 -0.5338739312 0.2843356936 + 4 H 2.1057709729 0.4797064891 -0.2090271709 + 5 H 1.0524594658 -0.2957155266 -1.3921467717 + 6 H 1.4883307629 -1.1499632830 0.0919785542 + 7 H -0.2083379320 1.3888279361 -0.0309699400 + 8 H 0.2622436997 0.5489110794 1.4313267471 + 9 H -1.9913226143 -0.0708062557 0.3612005544 + 10 H -1.0738786106 -1.0437170624 -0.5879644672 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3015243372 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518034 + N ( 3) 2.444594 1.460239 + H ( 4) 1.088258 2.164767 3.395541 + H ( 5) 1.091539 2.160379 2.736475 1.763666 + H ( 6) 1.089826 2.150411 2.664859 1.768519 1.767018 + H ( 7) 2.152133 1.095676 2.141554 2.492650 2.506013 3.056021 + H ( 8) 2.136638 1.092557 2.082322 2.468632 3.051203 2.486628 + H ( 9) 3.307548 2.068391 1.009860 4.173056 3.519861 3.653087 + H ( 10) 2.488825 2.052252 1.010639 3.546066 2.393226 2.653022 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750777 + H ( 9) 2.337384 2.570560 + H ( 10) 2.641340 2.898142 1.639870 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0997833297 3.50E-02 + 2 -134.9355240855 1.34E-02 + 3 -135.0991145549 3.99E-03 + 4 -135.1202893495 2.92E-03 + 5 -135.1508174389 2.69E-04 + 6 -135.1510739140 6.29E-05 + 7 -135.1510899878 1.21E-05 + 8 -135.1510906169 2.31E-06 + 9 -135.1510906379 7.71E-07 + 10 -135.1510906403 2.22E-07 + 11 -135.1510906406 2.99E-08 + 12 -135.1510906405 4.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.49 s + SCF energy in the final basis set = -135.1510906405 + Total energy in the final basis set = -135.1510906405 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.449 0.456 + 0.470 0.492 0.496 0.506 0.524 0.534 0.559 0.578 + 0.596 0.610 0.655 0.670 0.711 0.825 0.828 0.863 + 0.898 0.950 0.983 1.010 1.015 1.074 1.085 1.094 + 1.121 1.150 1.172 1.177 1.202 1.215 1.263 1.293 + 1.319 1.339 1.362 1.372 1.417 1.429 1.461 1.530 + 1.549 1.569 1.601 1.647 1.694 1.751 1.823 1.858 + 2.220 2.292 2.319 2.347 2.415 2.433 2.487 2.554 + 2.576 2.627 2.668 2.734 2.804 2.806 2.832 2.847 + 2.890 2.907 2.953 2.996 3.006 3.025 3.058 3.086 + 3.092 3.108 3.145 3.161 3.221 3.254 3.272 3.311 + 3.338 3.358 3.375 3.387 3.414 3.453 3.464 3.490 + 3.502 3.524 3.551 3.595 3.657 3.676 3.721 3.742 + 3.777 3.783 3.809 3.827 3.854 3.867 3.896 3.938 + 3.945 3.971 4.011 4.036 4.042 4.085 4.114 4.118 + 4.138 4.178 4.195 4.249 4.263 4.277 4.324 4.384 + 4.410 4.469 4.500 4.639 4.691 4.766 4.802 4.808 + 4.827 4.841 4.884 4.927 4.994 5.039 5.103 5.158 + 5.216 5.274 5.294 5.313 5.334 5.356 5.392 5.468 + 5.479 5.536 5.687 5.736 5.767 5.784 5.833 5.911 + 5.989 6.102 6.150 6.719 12.058 12.949 13.484 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.434 -0.416 -0.413 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.449 0.456 + 0.470 0.492 0.496 0.506 0.524 0.534 0.559 0.578 + 0.596 0.610 0.655 0.670 0.711 0.825 0.828 0.863 + 0.898 0.950 0.983 1.010 1.015 1.074 1.085 1.094 + 1.121 1.150 1.172 1.177 1.202 1.215 1.263 1.293 + 1.319 1.339 1.362 1.372 1.417 1.429 1.461 1.530 + 1.549 1.569 1.601 1.647 1.694 1.751 1.823 1.858 + 2.220 2.292 2.319 2.347 2.415 2.433 2.487 2.554 + 2.576 2.627 2.668 2.734 2.804 2.806 2.832 2.847 + 2.890 2.907 2.953 2.996 3.006 3.025 3.058 3.086 + 3.092 3.108 3.145 3.161 3.221 3.254 3.272 3.311 + 3.338 3.358 3.375 3.387 3.414 3.453 3.464 3.490 + 3.502 3.524 3.551 3.595 3.657 3.676 3.721 3.742 + 3.777 3.783 3.809 3.827 3.854 3.867 3.896 3.938 + 3.945 3.971 4.011 4.036 4.042 4.085 4.114 4.118 + 4.138 4.178 4.195 4.249 4.263 4.277 4.324 4.384 + 4.410 4.469 4.500 4.639 4.691 4.766 4.802 4.808 + 4.827 4.841 4.884 4.927 4.994 5.039 5.103 5.158 + 5.216 5.274 5.294 5.313 5.334 5.356 5.392 5.468 + 5.479 5.536 5.687 5.736 5.767 5.784 5.833 5.911 + 5.989 6.102 6.150 6.719 12.058 12.949 13.484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341518 0.000000 + 2 C -0.088986 0.000000 + 3 N -0.426377 0.000000 + 4 H 0.106243 0.000000 + 5 H 0.099469 0.000000 + 6 H 0.122251 0.000000 + 7 H 0.083637 0.000000 + 8 H 0.100894 0.000000 + 9 H 0.173629 0.000000 + 10 H 0.170758 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1344 Y 0.7739 Z -0.9275 + Tot 1.2154 + Quadrupole Moments (Debye-Ang) + XX -19.2036 XY -0.8382 YY -21.7286 + XZ 1.1691 YZ 1.8198 ZZ -21.3254 + Octopole Moments (Debye-Ang^2) + XXX -12.2936 XXY 3.5873 XYY -1.1455 + YYY 6.1471 XXZ -1.5409 XYZ -2.2729 + YYZ -3.5786 XZZ -1.8232 YZZ 2.3337 + ZZZ -5.5422 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.2526 XXXY -5.8854 XXYY -38.1717 + XYYY -7.9521 YYYY -61.3284 XXXZ 14.7579 + XXYZ 0.9083 XYYZ 8.0546 YYYZ -2.3041 + XXZZ -38.2558 XYZZ -2.7919 YYZZ -20.0349 + XZZZ 16.5374 YZZZ -1.9368 ZZZZ -51.7805 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002761 0.0001460 -0.0017836 -0.0000251 -0.0000634 0.0000736 + 2 -0.0000102 -0.0017218 0.0037968 -0.0000067 -0.0001388 -0.0000433 + 3 -0.0002006 -0.0015637 -0.0021395 -0.0000428 0.0000278 0.0000910 + 7 8 9 10 + 1 -0.0005705 0.0002528 -0.0000294 0.0017236 + 2 0.0007070 -0.0001295 -0.0001512 -0.0023024 + 3 0.0019451 -0.0001814 0.0004319 0.0016321 + Max gradient component = 3.797E-03 + RMS gradient = 1.206E-03 + Gradient time: CPU 6.10 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2427815474 -0.1731782252 -0.3243364611 + 2 C 0.0231375284 0.3982063123 0.3759610020 + 3 N -1.0971879670 -0.5338739312 0.2843356936 + 4 H 2.1057709729 0.4797064891 -0.2090271709 + 5 H 1.0524594658 -0.2957155266 -1.3921467717 + 6 H 1.4883307629 -1.1499632830 0.0919785542 + 7 H -0.2083379320 1.3888279361 -0.0309699400 + 8 H 0.2622436997 0.5489110794 1.4313267471 + 9 H -1.9913226143 -0.0708062557 0.3612005544 + 10 H -1.0738786106 -1.0437170624 -0.5879644672 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151090640 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010412 0.045281 0.069966 0.080187 0.083102 0.083788 + 0.099772 0.135005 0.159348 0.159998 0.160194 0.165210 + 0.165806 0.232197 0.330093 0.340433 0.345601 0.346215 + 0.349380 0.350161 0.391725 0.455892 0.466882 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002840 + Step Taken. Stepsize is 0.039350 + + Maximum Tolerance Cnvgd? + Gradient 0.000684 0.000300 NO + Displacement 0.020025 0.001200 NO + Energy change -0.000054 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2428362649 -0.1731665479 -0.3249608759 + 2 C 0.0240060198 0.3969064568 0.3776006856 + 3 N -1.0981699836 -0.5366918281 0.2902520226 + 4 H 2.1055001166 0.4802266435 -0.2098516918 + 5 H 1.0510349411 -0.2945138057 -1.3925667985 + 6 H 1.4898123985 -1.1500940970 0.0900904163 + 7 H -0.2122994724 1.3859593520 -0.0295580030 + 8 H 0.2634058732 0.5483787571 1.4325744859 + 9 H -1.9892107532 -0.0643610028 0.3509130795 + 10 H -1.0729185518 -1.0442463950 -0.5841355801 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2694368997 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517934 + N ( 3) 2.447641 1.462366 + H ( 4) 1.088284 2.164408 3.398195 + H ( 5) 1.091465 2.160172 2.740367 1.763784 + H ( 6) 1.089795 2.150456 2.667204 1.768328 1.767149 + H ( 7) 2.153034 1.095374 2.140942 2.495006 2.505553 3.056643 + H ( 8) 2.137485 1.092349 2.082347 2.468911 3.051598 2.488201 + H ( 9) 3.303751 2.065556 1.010312 4.168656 3.512234 3.653826 + H ( 10) 2.487704 2.050634 1.011337 3.544919 2.393081 2.652051 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750905 + H ( 9) 2.324995 2.572882 + H ( 10) 2.637067 2.896435 1.635262 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.41E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0975586618 3.50E-02 + 2 -134.9352677745 1.34E-02 + 3 -135.0991315247 3.99E-03 + 4 -135.1203241151 2.92E-03 + 5 -135.1508298768 2.71E-04 + 6 -135.1510911763 6.31E-05 + 7 -135.1511073470 1.22E-05 + 8 -135.1511079831 2.34E-06 + 9 -135.1511080047 7.84E-07 + 10 -135.1511080072 2.23E-07 + 11 -135.1511080075 2.99E-08 + 12 -135.1511080074 4.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.61 s + SCF energy in the final basis set = -135.1511080074 + Total energy in the final basis set = -135.1511080074 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.413 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.448 0.456 + 0.470 0.491 0.495 0.506 0.524 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.461 1.530 + 1.549 1.569 1.600 1.647 1.692 1.750 1.822 1.858 + 2.219 2.293 2.315 2.347 2.414 2.433 2.486 2.555 + 2.578 2.627 2.667 2.733 2.804 2.806 2.832 2.845 + 2.891 2.906 2.953 2.996 3.005 3.024 3.059 3.086 + 3.092 3.108 3.145 3.162 3.221 3.254 3.273 3.310 + 3.337 3.357 3.375 3.390 3.414 3.451 3.464 3.488 + 3.503 3.524 3.549 3.591 3.656 3.677 3.720 3.738 + 3.777 3.783 3.808 3.829 3.852 3.867 3.894 3.939 + 3.945 3.972 4.012 4.035 4.043 4.085 4.108 4.117 + 4.136 4.176 4.193 4.249 4.264 4.279 4.324 4.383 + 4.409 4.472 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.840 4.885 4.927 4.993 5.039 5.105 5.160 + 5.215 5.273 5.295 5.313 5.332 5.355 5.390 5.468 + 5.479 5.537 5.681 5.734 5.767 5.783 5.832 5.908 + 5.987 6.097 6.148 6.722 12.045 12.922 13.485 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.413 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.310 0.351 0.370 0.386 0.448 0.456 + 0.470 0.491 0.495 0.506 0.524 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.461 1.530 + 1.549 1.569 1.600 1.647 1.692 1.750 1.822 1.858 + 2.219 2.293 2.315 2.347 2.414 2.433 2.486 2.555 + 2.578 2.627 2.667 2.733 2.804 2.806 2.832 2.845 + 2.891 2.906 2.953 2.996 3.005 3.024 3.059 3.086 + 3.092 3.108 3.145 3.162 3.221 3.254 3.273 3.310 + 3.337 3.357 3.375 3.390 3.414 3.451 3.464 3.488 + 3.503 3.524 3.549 3.591 3.656 3.677 3.720 3.738 + 3.777 3.783 3.808 3.829 3.852 3.867 3.894 3.939 + 3.945 3.972 4.012 4.035 4.043 4.085 4.108 4.117 + 4.136 4.176 4.193 4.249 4.264 4.279 4.324 4.383 + 4.409 4.472 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.840 4.885 4.927 4.993 5.039 5.105 5.160 + 5.215 5.273 5.295 5.313 5.332 5.355 5.390 5.468 + 5.479 5.537 5.681 5.734 5.767 5.783 5.832 5.908 + 5.987 6.097 6.148 6.722 12.045 12.922 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341239 0.000000 + 2 C -0.090440 0.000000 + 3 N -0.423917 0.000000 + 4 H 0.106366 0.000000 + 5 H 0.099438 0.000000 + 6 H 0.122382 0.000000 + 7 H 0.084147 0.000000 + 8 H 0.101187 0.000000 + 9 H 0.172356 0.000000 + 10 H 0.169718 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1181 Y 0.7927 Z -0.9518 + Tot 1.2443 + Quadrupole Moments (Debye-Ang) + XX -19.2385 XY -0.8830 YY -21.7330 + XZ 1.2257 YZ 1.8267 ZZ -21.3542 + Octopole Moments (Debye-Ang^2) + XXX -12.1698 XXY 3.6855 XYY -1.1166 + YYY 6.2319 XXZ -1.6875 XYZ -2.2920 + YYZ -3.6175 XZZ -1.7630 YZZ 2.3864 + ZZZ -5.6614 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5466 XXXY -6.0880 XXYY -38.2150 + XYYY -8.0439 YYYY -61.3536 XXXZ 15.0892 + XXYZ 0.9603 XYYZ 8.0980 YYYZ -2.2408 + XXZZ -38.3906 XYZZ -2.8426 YYZZ -20.0931 + XZZZ 16.6853 YZZZ -1.8620 ZZZZ -51.9402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003601 0.0007829 -0.0017978 -0.0000338 -0.0000836 0.0000842 + 2 -0.0001205 -0.0012086 0.0030787 0.0000096 -0.0001065 -0.0000147 + 3 -0.0002670 -0.0017778 -0.0011434 -0.0000168 0.0000554 0.0000802 + 7 8 9 10 + 1 -0.0007837 0.0000707 -0.0001002 0.0015013 + 2 0.0005883 -0.0002061 0.0000270 -0.0020471 + 3 0.0019589 -0.0001984 0.0000422 0.0012668 + Max gradient component = 3.079E-03 + RMS gradient = 1.040E-03 + Gradient time: CPU 6.11 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2428362649 -0.1731665479 -0.3249608759 + 2 C 0.0240060198 0.3969064568 0.3776006856 + 3 N -1.0981699836 -0.5366918281 0.2902520226 + 4 H 2.1055001166 0.4802266435 -0.2098516918 + 5 H 1.0510349411 -0.2945138057 -1.3925667985 + 6 H 1.4898123985 -1.1500940970 0.0900904163 + 7 H -0.2122994724 1.3859593520 -0.0295580030 + 8 H 0.2634058732 0.5483787571 1.4325744859 + 9 H -1.9892107532 -0.0643610028 0.3509130795 + 10 H -1.0729185518 -1.0442463950 -0.5841355801 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151108007 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011244 0.044009 0.055286 0.079059 0.083073 0.083805 + 0.100108 0.135166 0.159393 0.159997 0.160251 0.163501 + 0.165773 0.232757 0.331911 0.340612 0.346159 0.346699 + 0.349390 0.350012 0.376244 0.456156 0.466987 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000545 + Step Taken. Stepsize is 0.010588 + + Maximum Tolerance Cnvgd? + Gradient 0.000394 0.000300 NO + Displacement 0.005490 0.001200 NO + Energy change -0.000017 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006558 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2428281058 -0.1731244032 -0.3251757207 + 2 C 0.0244227706 0.3967248942 0.3767895309 + 3 N -1.0981520726 -0.5380271593 0.2916295102 + 4 H 2.1058663987 0.4797091282 -0.2094389771 + 5 H 1.0521487412 -0.2941654863 -1.3930416157 + 6 H 1.4888721827 -1.1502281998 0.0898722185 + 7 H -0.2134673622 1.3860823733 -0.0287780404 + 8 H 0.2631658800 0.5492471930 1.4320118237 + 9 H -1.9884285300 -0.0640246417 0.3505033186 + 10 H -1.0732592609 -1.0437961656 -0.5840143076 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2624113384 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517233 + N ( 3) 2.448222 1.463280 + H ( 4) 1.088311 2.164014 3.398910 + H ( 5) 1.091488 2.160058 2.742513 1.763553 + H ( 6) 1.089740 2.149418 2.666119 1.768323 1.767089 + H ( 7) 2.154013 1.095402 2.141851 2.496690 2.507236 3.056944 + H ( 8) 2.137584 1.092591 2.082264 2.468753 3.052010 2.488355 + H ( 9) 3.302948 2.065079 1.010315 4.168025 3.512552 3.652313 + H ( 10) 2.487836 2.050159 1.011521 3.545168 2.394542 2.651409 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749680 + H ( 9) 2.323177 2.572050 + H ( 10) 2.636634 2.896236 1.634261 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0971453453 3.50E-02 + 2 -134.9351675151 1.34E-02 + 3 -135.0991072422 3.99E-03 + 4 -135.1203212881 2.92E-03 + 5 -135.1508320718 2.72E-04 + 6 -135.1510945391 6.32E-05 + 7 -135.1511107673 1.22E-05 + 8 -135.1511114068 2.36E-06 + 9 -135.1511114285 7.89E-07 + 10 -135.1511114311 2.23E-07 + 11 -135.1511114314 2.99E-08 + 12 -135.1511114313 4.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.47 s + SCF energy in the final basis set = -135.1511114313 + Total energy in the final basis set = -135.1511114313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.460 1.529 + 1.549 1.569 1.600 1.647 1.691 1.750 1.822 1.857 + 2.218 2.293 2.314 2.347 2.413 2.432 2.486 2.554 + 2.579 2.627 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.108 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.777 3.783 3.808 3.828 3.850 3.867 3.894 3.940 + 3.945 3.973 4.012 4.035 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.473 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.907 + 5.987 6.095 6.146 6.723 12.041 12.911 13.487 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.498 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.085 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.360 1.372 1.416 1.429 1.460 1.529 + 1.549 1.569 1.600 1.647 1.691 1.750 1.822 1.857 + 2.218 2.293 2.314 2.347 2.413 2.432 2.486 2.554 + 2.579 2.627 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.108 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.777 3.783 3.808 3.828 3.850 3.867 3.894 3.940 + 3.945 3.973 4.012 4.035 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.473 4.498 4.640 4.694 4.766 4.801 4.807 + 4.827 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.907 + 5.987 6.095 6.146 6.723 12.041 12.911 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341161 0.000000 + 2 C -0.090822 0.000000 + 3 N -0.423376 0.000000 + 4 H 0.106391 0.000000 + 5 H 0.099464 0.000000 + 6 H 0.122430 0.000000 + 7 H 0.084315 0.000000 + 8 H 0.101226 0.000000 + 9 H 0.172060 0.000000 + 10 H 0.169472 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1155 Y 0.7984 Z -0.9560 + Tot 1.2509 + Quadrupole Moments (Debye-Ang) + XX -19.2418 XY -0.8912 YY -21.7378 + XZ 1.2305 YZ 1.8312 ZZ -21.3588 + Octopole Moments (Debye-Ang^2) + XXX -12.1479 XXY 3.7026 XYY -1.1101 + YYY 6.2702 XXZ -1.7053 XYZ -2.2951 + YYZ -3.6181 XZZ -1.7582 YZZ 2.4000 + ZZZ -5.6780 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5819 XXXY -6.1281 XXYY -38.2332 + XYYY -8.0873 YYYY -61.4043 XXXZ 15.1399 + XXYZ 0.9721 XYYZ 8.1099 YYYZ -2.2121 + XXZZ -38.3962 XYZZ -2.8577 YYZZ -20.1088 + XZZZ 16.7144 YZZZ -1.8354 ZZZZ -51.9571 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001492 0.0013445 -0.0021286 -0.0000192 -0.0000448 0.0000460 + 2 -0.0000817 -0.0012607 0.0027510 0.0000112 -0.0000979 0.0000172 + 3 -0.0000983 -0.0024590 -0.0007951 -0.0000362 0.0000429 0.0000825 + 7 8 9 10 + 1 -0.0008108 -0.0000259 -0.0000137 0.0015032 + 2 0.0006934 -0.0000898 0.0000299 -0.0019726 + 3 0.0021954 -0.0000743 -0.0000383 0.0011804 + Max gradient component = 2.751E-03 + RMS gradient = 1.092E-03 + Gradient time: CPU 6.07 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2428281058 -0.1731244032 -0.3251757207 + 2 C 0.0244227706 0.3967248942 0.3767895309 + 3 N -1.0981520726 -0.5380271593 0.2916295102 + 4 H 2.1058663987 0.4797091282 -0.2094389771 + 5 H 1.0521487412 -0.2941654863 -1.3930416157 + 6 H 1.4888721827 -1.1502281998 0.0898722185 + 7 H -0.2134673622 1.3860823733 -0.0287780404 + 8 H 0.2631658800 0.5492471930 1.4320118237 + 9 H -1.9884285300 -0.0640246417 0.3505033186 + 10 H -1.0732592609 -1.0437961656 -0.5840143076 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151111431 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011891 0.031284 0.057994 0.078912 0.083058 0.083789 + 0.101949 0.134896 0.157844 0.159623 0.160000 0.161616 + 0.165609 0.234143 0.327421 0.340688 0.345455 0.346223 + 0.349417 0.350102 0.364498 0.456079 0.465243 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000110 + Step Taken. Stepsize is 0.005500 + + Maximum Tolerance Cnvgd? + Gradient 0.000124 0.000300 YES + Displacement 0.002843 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005366 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2648906380 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516845 + N ( 3) 2.447927 1.463418 + H ( 4) 1.088322 2.163870 3.398771 + H ( 5) 1.091522 2.160091 2.743375 1.763389 + H ( 6) 1.089729 2.148813 2.664626 1.768345 1.767015 + H ( 7) 2.154410 1.095469 2.142483 2.497565 2.508054 3.057013 + H ( 8) 2.137461 1.092760 2.082274 2.468297 3.052185 2.488449 + H ( 9) 3.302841 2.065130 1.010314 4.168221 3.513816 3.650913 + H ( 10) 2.487719 2.049993 1.011526 3.545229 2.395540 2.650255 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748949 + H ( 9) 2.323830 2.571457 + H ( 10) 2.636970 2.896342 1.634335 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 7.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0973163116 3.50E-02 + 2 -134.9351413406 1.34E-02 + 3 -135.0990832742 3.99E-03 + 4 -135.1203118873 2.92E-03 + 5 -135.1508328137 2.72E-04 + 6 -135.1510952229 6.32E-05 + 7 -135.1511114728 1.22E-05 + 8 -135.1511121134 2.36E-06 + 9 -135.1511121352 7.90E-07 + 10 -135.1511121378 2.23E-07 + 11 -135.1511121380 2.99E-08 + 12 -135.1511121379 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.00 s + SCF energy in the final basis set = -135.1511121379 + Total energy in the final basis set = -135.1511121379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341214 0.000000 + 2 C -0.090809 0.000000 + 3 N -0.423347 0.000000 + 4 H 0.106394 0.000000 + 5 H 0.099507 0.000000 + 6 H 0.122428 0.000000 + 7 H 0.084333 0.000000 + 8 H 0.101179 0.000000 + 9 H 0.172050 0.000000 + 10 H 0.169478 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1166 Y 0.7989 Z -0.9554 + Tot 1.2508 + Quadrupole Moments (Debye-Ang) + XX -19.2389 XY -0.8893 YY -21.7394 + XZ 1.2260 YZ 1.8332 ZZ -21.3588 + Octopole Moments (Debye-Ang^2) + XXX -12.1522 XXY 3.6985 XYY -1.1112 + YYY 6.2781 XXZ -1.6964 XYZ -2.2933 + YYZ -3.6141 XZZ -1.7620 YZZ 2.4020 + ZZZ -5.6744 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5339 XXXY -6.1227 XXYY -38.2356 + XYYY -8.0992 YYYY -61.4355 XXXZ 15.1279 + XXYZ 0.9727 XYYZ 8.1116 YYYZ -2.2022 + XXZZ -38.3783 XYZZ -2.8598 YYZZ -20.1126 + XZZZ 16.7136 YZZZ -1.8294 ZZZZ -51.9489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000095 0.0015108 -0.0022170 -0.0000105 -0.0000128 0.0000251 + 2 -0.0000369 -0.0013818 0.0026452 0.0000062 -0.0001001 0.0000222 + 3 0.0000167 -0.0028021 -0.0007458 -0.0000497 0.0000253 0.0000806 + 7 8 9 10 + 1 -0.0007869 -0.0000418 0.0000055 0.0015371 + 2 0.0007762 -0.0000041 0.0000341 -0.0019609 + 3 0.0023246 -0.0000066 -0.0000280 0.0011851 + Max gradient component = 2.802E-03 + RMS gradient = 1.137E-03 + Gradient time: CPU 6.18 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151112138 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 90.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012034 0.017665 0.068123 0.079340 0.083040 0.083730 + 0.099725 0.135281 0.158662 0.159801 0.160200 0.163604 + 0.166031 0.232729 0.329977 0.340229 0.344991 0.346204 + 0.349391 0.350118 0.384267 0.456012 0.467744 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004636 + + Maximum Tolerance Cnvgd? + Gradient 0.000070 0.000300 YES + Displacement 0.003123 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516845 + N ( 3) 2.447927 1.463418 + H ( 4) 1.088322 2.163870 3.398771 + H ( 5) 1.091522 2.160091 2.743375 1.763389 + H ( 6) 1.089729 2.148813 2.664626 1.768345 1.767015 + H ( 7) 2.154410 1.095469 2.142483 2.497565 2.508054 3.057013 + H ( 8) 2.137461 1.092760 2.082274 2.468297 3.052185 2.488449 + H ( 9) 3.302841 2.065130 1.010314 4.168221 3.513816 3.650913 + H ( 10) 2.487719 2.049993 1.011526 3.545229 2.395540 2.650255 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748949 + H ( 9) 2.323830 2.571457 + H ( 10) 2.636970 2.896342 1.634335 + + Final energy is -135.151112137926 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092760 +H 1 1.095469 2 106.117677 +N 1 1.463418 2 108.222614 3 121.459291 0 +H 4 1.010314 1 111.889584 2 -86.934798 0 +H 4 1.011526 1 110.518266 2 152.837745 0 +C 1 1.516845 2 108.899667 3 -118.460408 0 +H 7 1.088322 1 111.258090 2 57.166313 0 +H 7 1.089729 1 109.970293 2 -63.152284 0 +H 7 1.091522 1 110.760683 2 177.287922 0 +$end + +PES scan, value: 90.0000 energy: -135.1511121379 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516845 + N ( 3) 2.447927 1.463418 + H ( 4) 1.088322 2.163870 3.398771 + H ( 5) 1.091522 2.160091 2.743375 1.763389 + H ( 6) 1.089729 2.148813 2.664626 1.768345 1.767015 + H ( 7) 2.154410 1.095469 2.142483 2.497565 2.508054 3.057013 + H ( 8) 2.137461 1.092760 2.082274 2.468297 3.052185 2.488449 + H ( 9) 3.302841 2.065130 1.010314 4.168221 3.513816 3.650913 + H ( 10) 2.487719 2.049993 1.011526 3.545229 2.395540 2.650255 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748949 + H ( 9) 2.323830 2.571457 + H ( 10) 2.636970 2.896342 1.634335 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0973163118 3.50E-02 + 2 -134.9351413408 1.34E-02 + 3 -135.0990832743 3.99E-03 + 4 -135.1203118874 2.92E-03 + 5 -135.1508328139 2.72E-04 + 6 -135.1510952231 6.32E-05 + 7 -135.1511114729 1.22E-05 + 8 -135.1511121136 2.36E-06 + 9 -135.1511121353 7.90E-07 + 10 -135.1511121379 2.23E-07 + 11 -135.1511121382 2.99E-08 + 12 -135.1511121381 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.00 s wall 24.70 s + SCF energy in the final basis set = -135.1511121381 + Total energy in the final basis set = -135.1511121381 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.982 -0.825 -0.690 -0.558 -0.529 + -0.497 -0.435 -0.415 -0.414 -0.299 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.147 0.157 0.174 0.225 + 0.246 0.292 0.309 0.351 0.369 0.385 0.448 0.456 + 0.469 0.491 0.495 0.506 0.525 0.534 0.558 0.578 + 0.596 0.610 0.654 0.669 0.710 0.823 0.827 0.864 + 0.898 0.950 0.983 1.010 1.015 1.072 1.086 1.095 + 1.121 1.149 1.172 1.177 1.204 1.215 1.263 1.294 + 1.318 1.338 1.361 1.372 1.416 1.429 1.460 1.529 + 1.549 1.568 1.599 1.648 1.691 1.750 1.822 1.857 + 2.218 2.294 2.314 2.347 2.413 2.433 2.486 2.554 + 2.579 2.628 2.667 2.733 2.803 2.807 2.832 2.844 + 2.890 2.906 2.954 2.996 3.004 3.023 3.059 3.087 + 3.092 3.107 3.145 3.163 3.221 3.254 3.273 3.310 + 3.337 3.357 3.374 3.391 3.414 3.451 3.464 3.487 + 3.503 3.524 3.549 3.590 3.655 3.676 3.720 3.737 + 3.778 3.783 3.808 3.828 3.850 3.867 3.893 3.940 + 3.945 3.973 4.012 4.036 4.043 4.085 4.107 4.117 + 4.135 4.176 4.193 4.249 4.265 4.280 4.324 4.383 + 4.409 4.472 4.498 4.639 4.694 4.766 4.801 4.807 + 4.826 4.839 4.886 4.927 4.993 5.039 5.105 5.159 + 5.215 5.273 5.295 5.312 5.332 5.354 5.390 5.468 + 5.480 5.537 5.680 5.734 5.767 5.783 5.833 5.908 + 5.987 6.095 6.146 6.723 12.041 12.910 13.489 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341214 0.000000 + 2 C -0.090809 0.000000 + 3 N -0.423347 0.000000 + 4 H 0.106394 0.000000 + 5 H 0.099507 0.000000 + 6 H 0.122428 0.000000 + 7 H 0.084333 0.000000 + 8 H 0.101179 0.000000 + 9 H 0.172050 0.000000 + 10 H 0.169478 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.1166 Y 0.7989 Z -0.9554 + Tot 1.2508 + Quadrupole Moments (Debye-Ang) + XX -19.2389 XY -0.8893 YY -21.7394 + XZ 1.2260 YZ 1.8332 ZZ -21.3588 + Octopole Moments (Debye-Ang^2) + XXX -12.1522 XXY 3.6985 XYY -1.1112 + YYY 6.2781 XXZ -1.6964 XYZ -2.2933 + YYZ -3.6141 XZZ -1.7620 YZZ 2.4020 + ZZZ -5.6744 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.5339 XXXY -6.1227 XXYY -38.2356 + XYYY -8.0992 YYYY -61.4355 XXXZ 15.1279 + XXYZ 0.9727 XYYZ 8.1116 YYYZ -2.2022 + XXZZ -38.3783 XYZZ -2.8598 YYZZ -20.1126 + XZZZ 16.7136 YZZZ -1.8294 ZZZZ -51.9489 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000095 0.0015108 -0.0022170 -0.0000105 -0.0000128 0.0000251 + 2 -0.0000369 -0.0013818 0.0026452 0.0000062 -0.0001001 0.0000222 + 3 0.0000167 -0.0028021 -0.0007458 -0.0000497 0.0000253 0.0000806 + 7 8 9 10 + 1 -0.0007869 -0.0000418 0.0000055 0.0015371 + 2 0.0007762 -0.0000041 0.0000341 -0.0019609 + 3 0.0023246 -0.0000066 -0.0000280 0.0011851 + Max gradient component = 2.802E-03 + RMS gradient = 1.137E-03 + Gradient time: CPU 6.01 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2426923188 -0.1730773292 -0.3252276487 + 2 C 0.0244610567 0.3968860709 0.3761080020 + 3 N -1.0978507707 -0.5384719872 0.2917723577 + 4 H 2.1061833883 0.4790366294 -0.2087139460 + 5 H 1.0530792771 -0.2936932650 -1.3933656465 + 6 H 1.4876446254 -1.1505114882 0.0896575005 + 7 H -0.2136878976 1.3865715052 -0.0286883047 + 8 H 0.2630023644 0.5501472634 1.4314433052 + 9 H -1.9882465812 -0.0648136049 0.3515845373 + 10 H -1.0732809281 -1.0436762617 -0.5842124165 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151112138 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 90.000 100.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055810 0.071968 0.080864 0.082956 + 0.083814 0.100939 0.133497 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218539 0.306725 0.341882 0.344957 + 0.346374 0.348440 0.350073 0.365398 0.457180 0.459200 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01654101 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01354791 + Step Taken. Stepsize is 0.171934 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171925 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207875 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2577233460 -0.1742028784 -0.3350348447 + 2 C 0.0327564630 0.3974981327 0.3530699168 + 3 N -1.1102732853 -0.5134504911 0.2820672530 + 4 H 2.1235316403 0.4712093219 -0.1998882127 + 5 H 1.0833889359 -0.2842561543 -1.4069141839 + 6 H 1.4901635227 -1.1568141124 0.0748098102 + 7 H -0.2416527487 1.4018362197 0.0123693704 + 8 H 0.2484448931 0.5458502071 1.4140129119 + 9 H -2.0015563977 -0.0424881219 0.3495563319 + 10 H -1.0785295162 -1.0967845905 -0.5436906124 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0755029026 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516863 + N ( 3) 2.470488 1.463347 + H ( 4) 1.088322 2.163917 3.414576 + H ( 5) 1.091526 2.160130 2.778010 1.763388 + H ( 6) 1.089737 2.148802 2.686846 1.768354 1.767011 + H ( 7) 2.202888 1.095478 2.120274 2.550533 2.571577 3.090271 + H ( 8) 2.143895 1.092762 2.061440 2.475116 3.056769 2.496877 + H ( 9) 3.333004 2.081353 1.010320 4.193105 3.558164 3.675502 + H ( 10) 2.520471 2.066886 1.011515 3.581899 2.465613 2.642788 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.713917 + H ( 9) 2.301527 2.557678 + H ( 10) 2.693078 2.879534 1.661749 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0910871199 3.49E-02 + 2 -134.9339272689 1.34E-02 + 3 -135.0974858616 3.98E-03 + 4 -135.1185413062 2.91E-03 + 5 -135.1489088320 2.67E-04 + 6 -135.1491621947 6.22E-05 + 7 -135.1491779703 1.19E-05 + 8 -135.1491785721 2.46E-06 + 9 -135.1491785951 8.23E-07 + 10 -135.1491785980 2.12E-07 + 11 -135.1491785982 2.92E-08 + 12 -135.1491785981 4.75E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.09 s + SCF energy in the final basis set = -135.1491785981 + Total energy in the final basis set = -135.1491785981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.554 -10.526 -0.979 -0.825 -0.691 -0.560 -0.523 + -0.498 -0.436 -0.420 -0.414 -0.292 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.148 0.156 0.172 0.227 + 0.248 0.291 0.308 0.350 0.368 0.389 0.449 0.460 + 0.471 0.493 0.496 0.507 0.525 0.532 0.560 0.578 + 0.596 0.608 0.660 0.667 0.710 0.815 0.823 0.859 + 0.908 0.953 0.989 1.013 1.021 1.070 1.085 1.093 + 1.115 1.134 1.168 1.176 1.191 1.216 1.275 1.305 + 1.322 1.349 1.363 1.368 1.421 1.434 1.448 1.524 + 1.551 1.572 1.603 1.643 1.702 1.750 1.834 1.846 + 2.209 2.286 2.310 2.343 2.413 2.425 2.500 2.549 + 2.574 2.625 2.679 2.728 2.799 2.802 2.828 2.845 + 2.885 2.909 2.957 2.997 3.003 3.038 3.059 3.079 + 3.087 3.109 3.143 3.168 3.230 3.259 3.266 3.310 + 3.326 3.360 3.366 3.385 3.415 3.441 3.471 3.493 + 3.502 3.529 3.557 3.583 3.645 3.664 3.726 3.736 + 3.761 3.777 3.806 3.825 3.854 3.863 3.894 3.953 + 3.970 3.982 4.015 4.039 4.045 4.085 4.098 4.117 + 4.142 4.172 4.212 4.246 4.263 4.266 4.322 4.375 + 4.411 4.460 4.494 4.634 4.677 4.758 4.791 4.810 + 4.837 4.844 4.870 4.946 5.005 5.044 5.113 5.134 + 5.215 5.256 5.277 5.302 5.328 5.346 5.390 5.455 + 5.479 5.517 5.693 5.735 5.766 5.781 5.848 5.930 + 5.981 6.118 6.150 6.699 11.970 12.916 13.487 + + Beta MOs + -- Occupied -- +-14.713 -10.554 -10.526 -0.979 -0.825 -0.691 -0.560 -0.523 + -0.498 -0.436 -0.420 -0.414 -0.292 + -- Virtual -- + 0.069 0.101 0.109 0.135 0.148 0.156 0.172 0.227 + 0.248 0.291 0.308 0.350 0.368 0.389 0.449 0.460 + 0.471 0.493 0.496 0.507 0.525 0.532 0.560 0.578 + 0.596 0.608 0.660 0.667 0.710 0.815 0.823 0.859 + 0.908 0.953 0.989 1.013 1.021 1.070 1.085 1.093 + 1.115 1.134 1.168 1.176 1.191 1.216 1.275 1.305 + 1.322 1.349 1.363 1.368 1.421 1.434 1.448 1.524 + 1.551 1.572 1.603 1.643 1.702 1.750 1.834 1.846 + 2.209 2.286 2.310 2.343 2.413 2.425 2.500 2.549 + 2.574 2.625 2.679 2.728 2.799 2.802 2.828 2.845 + 2.885 2.909 2.957 2.997 3.003 3.038 3.059 3.079 + 3.087 3.109 3.143 3.168 3.230 3.259 3.266 3.310 + 3.326 3.360 3.366 3.385 3.415 3.441 3.471 3.493 + 3.502 3.529 3.557 3.583 3.645 3.664 3.726 3.736 + 3.761 3.777 3.806 3.825 3.854 3.863 3.894 3.953 + 3.970 3.982 4.015 4.039 4.045 4.085 4.098 4.117 + 4.142 4.172 4.212 4.246 4.263 4.266 4.322 4.375 + 4.411 4.460 4.494 4.634 4.677 4.758 4.791 4.810 + 4.837 4.844 4.870 4.946 5.005 5.044 5.113 5.134 + 5.215 5.256 5.277 5.302 5.328 5.346 5.390 5.455 + 5.479 5.517 5.693 5.735 5.766 5.781 5.848 5.930 + 5.981 6.118 6.150 6.699 11.970 12.916 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.343271 0.000000 + 2 C -0.088135 0.000000 + 3 N -0.438172 0.000000 + 4 H 0.107989 0.000000 + 5 H 0.102032 0.000000 + 6 H 0.122628 0.000000 + 7 H 0.085422 0.000000 + 8 H 0.099667 0.000000 + 9 H 0.177646 0.000000 + 10 H 0.174194 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0954 Y 0.6782 Z -0.9118 + Tot 1.1404 + Quadrupole Moments (Debye-Ang) + XX -19.1298 XY -0.8755 YY -21.3764 + XZ 1.0802 YZ 1.8618 ZZ -21.5628 + Octopole Moments (Debye-Ang^2) + XXX -12.2467 XXY 3.5674 XYY -1.5394 + YYY 5.4044 XXZ -1.4103 XYZ -2.3211 + YYZ -3.2921 XZZ -1.7101 YZZ 2.2929 + ZZZ -5.2492 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.3500 XXXY -5.7115 XXYY -38.2336 + XYYY -7.2755 YYYY -60.0216 XXXZ 15.2848 + XXYZ 0.9457 XYYZ 8.1794 YYYZ -2.2188 + XXZZ -38.9893 XYZZ -2.7973 YYZZ -19.9378 + XZZZ 16.8778 YZZZ -2.1720 ZZZZ -51.6753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034295 0.0093747 -0.0050248 0.0003263 -0.0002242 0.0005446 + 2 -0.0024922 -0.0041484 0.0079406 -0.0000526 0.0000612 -0.0002637 + 3 0.0020290 -0.0126444 -0.0007561 -0.0002451 0.0000827 -0.0003387 + 7 8 9 10 + 1 -0.0056977 -0.0041576 -0.0019416 0.0033707 + 2 0.0010545 0.0016422 0.0006742 -0.0044158 + 3 0.0090689 -0.0010884 0.0029603 0.0009317 + Max gradient component = 1.264E-02 + RMS gradient = 4.314E-03 + Gradient time: CPU 6.04 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2577233460 -0.1742028784 -0.3350348447 + 2 C 0.0327564630 0.3974981327 0.3530699168 + 3 N -1.1102732853 -0.5134504911 0.2820672530 + 4 H 2.1235316403 0.4712093219 -0.1998882127 + 5 H 1.0833889359 -0.2842561543 -1.4069141839 + 6 H 1.4901635227 -1.1568141124 0.0748098102 + 7 H -0.2416527487 1.4018362197 0.0123693704 + 8 H 0.2484448931 0.5458502071 1.4140129119 + 9 H -2.0015563977 -0.0424881219 0.3495563319 + 10 H -1.0785295162 -1.0967845905 -0.5436906124 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149178598 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 99.851 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966126 0.044996 0.060701 0.073511 0.081940 0.083053 + 0.083827 0.120721 0.138499 0.160000 0.162554 0.227871 + 0.314075 0.341961 0.346369 0.346785 0.348498 0.350120 + 0.365396 0.457846 0.463188 1.039768 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002575 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077948 + Step Taken. Stepsize is 0.077266 + + Maximum Tolerance Cnvgd? + Gradient 0.005117 0.000300 NO + Displacement 0.034800 0.001200 NO + Energy change 0.001934 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.101268 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2454214863 -0.1711691680 -0.3344788747 + 2 C 0.0307657816 0.4013603531 0.3621840567 + 3 N -1.1065927433 -0.5156710547 0.2810788528 + 4 H 2.1141436036 0.4701526535 -0.2002493628 + 5 H 1.0664808660 -0.2777565106 -1.4059974613 + 6 H 1.4729060644 -1.1555632560 0.0733382036 + 7 H -0.2213095173 1.4082186832 0.0104079427 + 8 H 0.2617382304 0.5464608318 1.4220667859 + 9 H -1.9988024678 -0.0473562585 0.3261367963 + 10 H -1.0607544508 -1.1102787409 -0.5341291985 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2242286111 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.512785 + N ( 3) 2.455517 1.463253 + H ( 4) 1.088113 2.159057 3.402450 + H ( 5) 1.091573 2.158789 2.761355 1.763744 + H ( 6) 1.089539 2.141778 2.665789 1.768895 1.767529 + H ( 7) 2.182822 1.095925 2.135027 2.525606 2.550906 3.073647 + H ( 8) 2.137306 1.094419 2.074200 2.463562 3.053669 2.486540 + H ( 9) 3.313115 2.078892 1.008656 4.178663 3.528362 3.653052 + H ( 10) 2.498046 2.068779 1.010061 3.562193 2.445072 2.605859 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.723004 + H ( 9) 2.319022 2.581419 + H ( 10) 2.709985 2.884523 1.658251 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2582 shell pairs + There are 17722 function pairs ( 22200 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0984064112 3.50E-02 + 2 -134.9348775427 1.34E-02 + 3 -135.0979292375 3.98E-03 + 4 -135.1190226727 2.91E-03 + 5 -135.1494443349 2.66E-04 + 6 -135.1496941161 6.23E-05 + 7 -135.1497099449 1.18E-05 + 8 -135.1497105390 2.42E-06 + 9 -135.1497105616 7.99E-07 + 10 -135.1497105643 2.15E-07 + 11 -135.1497105645 2.94E-08 + 12 -135.1497105643 4.67E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.74 s + SCF energy in the final basis set = -135.1497105643 + Total energy in the final basis set = -135.1497105643 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.554 -10.525 -0.979 -0.825 -0.691 -0.560 -0.524 + -0.500 -0.435 -0.418 -0.414 -0.293 + -- Virtual -- + 0.070 0.101 0.109 0.135 0.148 0.156 0.173 0.228 + 0.248 0.290 0.309 0.352 0.369 0.388 0.451 0.459 + 0.471 0.492 0.496 0.507 0.524 0.534 0.561 0.577 + 0.596 0.608 0.660 0.666 0.709 0.820 0.826 0.862 + 0.908 0.953 0.990 1.012 1.021 1.069 1.087 1.094 + 1.117 1.136 1.170 1.176 1.192 1.215 1.275 1.300 + 1.320 1.346 1.362 1.369 1.421 1.434 1.452 1.525 + 1.549 1.571 1.603 1.643 1.702 1.753 1.832 1.850 + 2.213 2.290 2.315 2.344 2.419 2.431 2.498 2.551 + 2.580 2.625 2.674 2.730 2.800 2.802 2.830 2.846 + 2.885 2.910 2.956 3.000 3.007 3.038 3.059 3.079 + 3.091 3.108 3.145 3.165 3.231 3.257 3.265 3.311 + 3.326 3.363 3.367 3.385 3.415 3.443 3.468 3.494 + 3.506 3.536 3.557 3.589 3.647 3.663 3.726 3.742 + 3.766 3.781 3.810 3.829 3.859 3.867 3.896 3.951 + 3.965 3.978 4.015 4.034 4.046 4.085 4.101 4.121 + 4.147 4.177 4.217 4.248 4.264 4.267 4.321 4.378 + 4.412 4.470 4.493 4.630 4.681 4.760 4.795 4.809 + 4.833 4.843 4.870 4.945 4.992 5.038 5.115 5.140 + 5.220 5.272 5.278 5.305 5.333 5.352 5.396 5.463 + 5.481 5.526 5.692 5.741 5.767 5.782 5.847 5.929 + 5.987 6.120 6.151 6.703 11.973 12.953 13.522 + + Beta MOs + -- Occupied -- +-14.713 -10.554 -10.525 -0.979 -0.825 -0.691 -0.560 -0.524 + -0.500 -0.435 -0.418 -0.414 -0.293 + -- Virtual -- + 0.070 0.101 0.109 0.135 0.148 0.156 0.173 0.228 + 0.248 0.290 0.309 0.352 0.369 0.388 0.451 0.459 + 0.471 0.492 0.496 0.507 0.524 0.534 0.561 0.577 + 0.596 0.608 0.660 0.666 0.709 0.820 0.826 0.862 + 0.908 0.953 0.990 1.012 1.021 1.069 1.087 1.094 + 1.117 1.136 1.170 1.176 1.192 1.215 1.275 1.300 + 1.320 1.346 1.362 1.369 1.421 1.434 1.452 1.525 + 1.549 1.571 1.603 1.643 1.702 1.753 1.832 1.850 + 2.213 2.290 2.315 2.344 2.419 2.431 2.498 2.551 + 2.580 2.625 2.674 2.730 2.800 2.802 2.830 2.846 + 2.885 2.910 2.956 3.000 3.007 3.038 3.059 3.079 + 3.091 3.108 3.145 3.165 3.231 3.257 3.265 3.311 + 3.326 3.363 3.367 3.385 3.415 3.443 3.468 3.494 + 3.506 3.536 3.557 3.589 3.647 3.663 3.726 3.742 + 3.766 3.781 3.810 3.829 3.859 3.867 3.896 3.951 + 3.965 3.978 4.015 4.034 4.046 4.085 4.101 4.121 + 4.147 4.177 4.217 4.248 4.264 4.267 4.321 4.378 + 4.412 4.470 4.493 4.630 4.681 4.760 4.795 4.809 + 4.833 4.843 4.870 4.945 4.992 5.038 5.115 5.140 + 5.220 5.272 5.278 5.305 5.333 5.352 5.396 5.463 + 5.481 5.526 5.692 5.741 5.767 5.782 5.847 5.929 + 5.987 6.120 6.151 6.703 11.973 12.953 13.522 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.343914 0.000000 + 2 C -0.085763 0.000000 + 3 N -0.437144 0.000000 + 4 H 0.107305 0.000000 + 5 H 0.101904 0.000000 + 6 H 0.121859 0.000000 + 7 H 0.085417 0.000000 + 8 H 0.098063 0.000000 + 9 H 0.177172 0.000000 + 10 H 0.175101 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0918 Y 0.6648 Z -0.9267 + Tot 1.1442 + Quadrupole Moments (Debye-Ang) + XX -19.2155 XY -0.8220 YY -21.3114 + XZ 1.1505 YZ 1.8359 ZZ -21.5982 + Octopole Moments (Debye-Ang^2) + XXX -12.1678 XXY 3.5599 XYY -1.5242 + YYY 5.2629 XXZ -1.5522 XYZ -2.2908 + YYZ -3.3623 XZZ -1.5656 YZZ 2.2901 + ZZZ -5.3646 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.7026 XXXY -5.9218 XXYY -38.0125 + XYYY -7.3228 YYYY -60.1044 XXXZ 15.3288 + XXYZ 0.9059 XYYZ 8.0948 YYYZ -2.2881 + XXZZ -38.8150 XYZZ -2.8737 YYZZ -20.0274 + XZZZ 16.7168 YZZZ -2.2465 ZZZZ -51.8913 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004669 0.0073925 -0.0046358 -0.0001897 -0.0000628 -0.0000869 + 2 -0.0013592 -0.0033657 0.0046509 0.0001367 -0.0000299 0.0000437 + 3 0.0020351 -0.0103401 -0.0032201 -0.0000771 -0.0000387 -0.0000218 + 7 8 9 10 + 1 -0.0028489 -0.0021566 -0.0004837 0.0026051 + 2 0.0018769 0.0016814 0.0002685 -0.0039033 + 3 0.0072119 -0.0000830 0.0025049 0.0020288 + Max gradient component = 1.034E-02 + RMS gradient = 3.349E-03 + Gradient time: CPU 6.14 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2454214863 -0.1711691680 -0.3344788747 + 2 C 0.0307657816 0.4013603531 0.3621840567 + 3 N -1.1065927433 -0.5156710547 0.2810788528 + 4 H 2.1141436036 0.4701526535 -0.2002493628 + 5 H 1.0664808660 -0.2777565106 -1.4059974613 + 6 H 1.4729060644 -1.1555632560 0.0733382036 + 7 H -0.2213095173 1.4082186832 0.0104079427 + 8 H 0.2617382304 0.5464608318 1.4220667859 + 9 H -1.9988024678 -0.0473562585 0.3261367963 + 10 H -1.0607544508 -1.1102787409 -0.5341291985 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149710564 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955565 0.034362 0.045044 0.070105 0.080039 0.082979 + 0.083827 0.103970 0.133980 0.159888 0.160000 0.165683 + 0.237201 0.332245 0.342278 0.346332 0.347838 0.349432 + 0.351575 0.381112 0.457295 0.463936 1.056221 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00064401 + Step Taken. Stepsize is 0.131890 + + Maximum Tolerance Cnvgd? + Gradient 0.002449 0.000300 NO + Displacement 0.068867 0.001200 NO + Energy change -0.000532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.136110 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2335937666 -0.1675041006 -0.3339462689 + 2 C 0.0253145340 0.4016325260 0.3799438657 + 3 N -1.1079145012 -0.5137855553 0.2877964399 + 4 H 2.1062301484 0.4700665878 -0.2054341075 + 5 H 1.0438422032 -0.2682358530 -1.4039931351 + 6 H 1.4651333593 -1.1545752407 0.0657830528 + 7 H -0.2036688723 1.4047813458 0.0033263649 + 8 H 0.2763542957 0.5413009772 1.4366960048 + 9 H -1.9987128013 -0.0432860005 0.2836040396 + 10 H -1.0361752792 -1.1219971537 -0.5134185158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3396094479 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.514429 + N ( 3) 2.447271 1.459688 + H ( 4) 1.088350 2.162767 3.397347 + H ( 5) 1.091399 2.160684 2.748182 1.763605 + H ( 6) 1.089818 2.143259 2.660917 1.767491 1.767293 + H ( 7) 2.156747 1.095711 2.139973 2.500581 2.517105 3.055995 + H ( 8) 2.133984 1.095104 2.085516 2.459697 3.051869 2.483665 + H ( 9) 3.293115 2.074589 1.007427 4.165723 3.486507 3.644261 + H ( 10) 2.468829 2.060656 1.008471 3.536133 2.418368 2.567699 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740853 + H ( 9) 2.323282 2.616733 + H ( 10) 2.710111 2.879625 1.650861 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000001 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1044852168 3.51E-02 + 2 -134.9355995135 1.34E-02 + 3 -135.0983964834 3.97E-03 + 4 -135.1195137630 2.91E-03 + 5 -135.1498379975 2.64E-04 + 6 -135.1500841740 6.20E-05 + 7 -135.1500998489 1.16E-05 + 8 -135.1501004278 2.38E-06 + 9 -135.1501004498 7.74E-07 + 10 -135.1501004523 2.19E-07 + 11 -135.1501004526 2.93E-08 + 12 -135.1501004525 4.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.58 s + SCF energy in the final basis set = -135.1501004525 + Total energy in the final basis set = -135.1501004525 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.690 -0.561 -0.525 + -0.501 -0.436 -0.416 -0.413 -0.295 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.156 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.490 0.496 0.506 0.523 0.535 0.560 0.576 + 0.597 0.608 0.659 0.663 0.708 0.822 0.830 0.866 + 0.908 0.953 0.992 1.012 1.021 1.068 1.085 1.098 + 1.120 1.140 1.170 1.174 1.197 1.217 1.273 1.297 + 1.318 1.338 1.359 1.373 1.421 1.434 1.458 1.527 + 1.549 1.569 1.602 1.640 1.701 1.757 1.830 1.854 + 2.218 2.292 2.316 2.344 2.425 2.436 2.491 2.558 + 2.583 2.624 2.666 2.730 2.802 2.803 2.830 2.848 + 2.888 2.910 2.953 3.000 3.013 3.038 3.061 3.082 + 3.095 3.107 3.146 3.161 3.231 3.253 3.267 3.312 + 3.327 3.359 3.371 3.388 3.414 3.444 3.465 3.492 + 3.508 3.543 3.554 3.592 3.648 3.669 3.720 3.742 + 3.770 3.783 3.813 3.837 3.864 3.871 3.898 3.945 + 3.956 3.976 4.014 4.027 4.050 4.083 4.104 4.123 + 4.153 4.182 4.221 4.247 4.264 4.270 4.320 4.384 + 4.408 4.482 4.489 4.632 4.691 4.759 4.797 4.807 + 4.828 4.842 4.869 4.940 4.982 5.034 5.119 5.157 + 5.219 5.279 5.289 5.307 5.332 5.362 5.396 5.472 + 5.480 5.537 5.690 5.745 5.771 5.784 5.841 5.927 + 5.991 6.120 6.159 6.710 11.973 13.011 13.519 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.690 -0.561 -0.525 + -0.501 -0.436 -0.416 -0.413 -0.295 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.156 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.490 0.496 0.506 0.523 0.535 0.560 0.576 + 0.597 0.608 0.659 0.663 0.708 0.822 0.830 0.866 + 0.908 0.953 0.992 1.012 1.021 1.068 1.085 1.098 + 1.120 1.140 1.170 1.174 1.197 1.217 1.273 1.297 + 1.318 1.338 1.359 1.373 1.421 1.434 1.458 1.527 + 1.549 1.569 1.602 1.640 1.701 1.757 1.830 1.854 + 2.218 2.292 2.316 2.344 2.425 2.436 2.491 2.558 + 2.583 2.624 2.666 2.730 2.802 2.803 2.830 2.848 + 2.888 2.910 2.953 3.000 3.013 3.038 3.061 3.082 + 3.095 3.107 3.146 3.161 3.231 3.253 3.267 3.312 + 3.327 3.359 3.371 3.388 3.414 3.444 3.465 3.492 + 3.508 3.543 3.554 3.592 3.648 3.669 3.720 3.742 + 3.770 3.783 3.813 3.837 3.864 3.871 3.898 3.945 + 3.956 3.976 4.014 4.027 4.050 4.083 4.104 4.123 + 4.153 4.182 4.221 4.247 4.264 4.270 4.320 4.384 + 4.408 4.482 4.489 4.632 4.691 4.759 4.797 4.807 + 4.828 4.842 4.869 4.940 4.982 5.034 5.119 5.157 + 5.219 5.279 5.289 5.307 5.332 5.362 5.396 5.472 + 5.480 5.537 5.690 5.745 5.771 5.784 5.841 5.927 + 5.991 6.120 6.159 6.710 11.973 13.011 13.519 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345349 0.000000 + 2 C -0.083994 0.000000 + 3 N -0.432880 0.000000 + 4 H 0.107220 0.000000 + 5 H 0.101876 0.000000 + 6 H 0.120832 0.000000 + 7 H 0.085078 0.000000 + 8 H 0.096193 0.000000 + 9 H 0.176235 0.000000 + 10 H 0.174787 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0675 Y 0.6521 Z -0.9754 + Tot 1.1752 + Quadrupole Moments (Debye-Ang) + XX -19.3277 XY -0.8220 YY -21.2604 + XZ 1.3002 YZ 1.7764 ZZ -21.6695 + Octopole Moments (Debye-Ang^2) + XXX -11.8630 XXY 3.6554 XYY -1.4509 + YYY 5.0580 XXZ -1.9474 XYZ -2.2639 + YYZ -3.5149 XZZ -1.3073 YZZ 2.3186 + ZZZ -5.6930 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.5023 XXXY -6.2724 XXYY -37.8595 + XYYY -7.2986 YYYY -59.8420 XXXZ 15.8538 + XXYZ 0.9004 XYYZ 8.0453 YYYZ -2.3976 + XXZZ -38.9474 XYZZ -2.9598 YYZZ -20.1573 + XZZZ 16.8155 YZZZ -2.2807 ZZZZ -52.4623 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008712 0.0015543 -0.0027691 -0.0000337 0.0001903 -0.0003072 + 2 0.0001660 -0.0034944 0.0035995 0.0000532 -0.0001327 0.0002103 + 3 0.0008880 -0.0052476 -0.0045393 -0.0001512 -0.0000501 0.0001687 + 7 8 9 10 + 1 -0.0002980 -0.0000617 0.0005046 0.0020916 + 2 0.0016334 0.0007471 -0.0003574 -0.0024249 + 3 0.0036214 0.0006787 0.0016127 0.0030185 + Max gradient component = 5.248E-03 + RMS gradient = 2.037E-03 + Gradient time: CPU 6.12 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2335937666 -0.1675041006 -0.3339462689 + 2 C 0.0253145340 0.4016325260 0.3799438657 + 3 N -1.1079145012 -0.5137855553 0.2877964399 + 4 H 2.1062301484 0.4700665878 -0.2054341075 + 5 H 1.0438422032 -0.2682358530 -1.4039931351 + 6 H 1.4651333593 -1.1545752407 0.0657830528 + 7 H -0.2036688723 1.4047813458 0.0033263649 + 8 H 0.2763542957 0.5413009772 1.4366960048 + 9 H -1.9987128013 -0.0432860005 0.2836040396 + 10 H -1.0361752792 -1.1219971537 -0.5134185158 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150100452 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941205 0.023025 0.045058 0.071653 0.080645 0.083013 + 0.083834 0.111421 0.136080 0.159922 0.160000 0.161305 + 0.165944 0.239253 0.333421 0.342269 0.346367 0.348212 + 0.350015 0.358906 0.379830 0.458262 0.470906 1.080886 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000082 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011227 + Step Taken. Stepsize is 0.062762 + + Maximum Tolerance Cnvgd? + Gradient 0.001502 0.000300 NO + Displacement 0.034774 0.001200 NO + Energy change -0.000390 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059682 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2315611143 -0.1671429883 -0.3337992084 + 2 C 0.0243485671 0.4006690946 0.3878441904 + 3 N -1.1101869483 -0.5132710990 0.2938621584 + 4 H 2.1039942429 0.4712450929 -0.2079227564 + 5 H 1.0347661278 -0.2648934352 -1.4027558597 + 6 H 1.4687984579 -1.1552990618 0.0609796612 + 7 H -0.2033290269 1.3999625967 0.0018359716 + 8 H 0.2814706545 0.5390142822 1.4422320715 + 9 H -1.9973411983 -0.0360510500 0.2621398867 + 10 H -1.0300851380 -1.1258358993 -0.5040583748 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3190193984 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516754 + N ( 3) 2.448989 1.459894 + H ( 4) 1.088358 2.164450 3.398826 + H ( 5) 1.091307 2.161057 2.746093 1.764306 + H ( 6) 1.090222 2.148095 2.667883 1.766756 1.767407 + H ( 7) 2.151135 1.095184 2.137319 2.496048 2.505495 3.054320 + H ( 8) 2.134389 1.094068 2.088724 2.459511 3.050849 2.487630 + H ( 9) 3.286052 2.072138 1.007863 4.159238 3.466687 3.647918 + H ( 10) 2.462341 2.058528 1.009123 3.529988 2.410911 2.562139 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746712 + H ( 9) 2.312655 2.629886 + H ( 10) 2.705386 2.877490 1.646291 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.92E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1023570139 3.50E-02 + 2 -134.9355042314 1.34E-02 + 3 -135.0985250368 3.97E-03 + 4 -135.1196346103 2.90E-03 + 5 -135.1499127511 2.66E-04 + 6 -135.1501625994 6.19E-05 + 7 -135.1501782418 1.16E-05 + 8 -135.1501788176 2.38E-06 + 9 -135.1501788397 7.72E-07 + 10 -135.1501788422 2.20E-07 + 11 -135.1501788424 2.93E-08 + 12 -135.1501788423 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.49 s + SCF energy in the final basis set = -135.1501788423 + Total energy in the final basis set = -135.1501788423 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.560 -0.525 + -0.501 -0.436 -0.417 -0.412 -0.296 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.489 0.495 0.506 0.523 0.535 0.560 0.575 + 0.598 0.608 0.658 0.660 0.708 0.821 0.831 0.868 + 0.908 0.953 0.993 1.012 1.021 1.067 1.083 1.099 + 1.121 1.140 1.168 1.172 1.200 1.218 1.271 1.296 + 1.316 1.334 1.358 1.374 1.421 1.433 1.459 1.528 + 1.550 1.569 1.601 1.639 1.700 1.757 1.828 1.855 + 2.218 2.293 2.314 2.344 2.427 2.436 2.488 2.560 + 2.583 2.624 2.663 2.730 2.802 2.804 2.830 2.849 + 2.889 2.909 2.951 2.999 3.014 3.037 3.063 3.083 + 3.097 3.107 3.147 3.159 3.231 3.252 3.268 3.310 + 3.325 3.356 3.372 3.391 3.414 3.443 3.464 3.491 + 3.508 3.542 3.554 3.589 3.647 3.672 3.715 3.739 + 3.771 3.782 3.815 3.840 3.864 3.871 3.898 3.942 + 3.953 3.976 4.013 4.025 4.051 4.081 4.103 4.120 + 4.154 4.184 4.219 4.246 4.264 4.269 4.320 4.387 + 4.403 4.485 4.487 4.635 4.696 4.758 4.797 4.804 + 4.829 4.841 4.869 4.939 4.980 5.034 5.123 5.163 + 5.218 5.279 5.293 5.306 5.330 5.365 5.393 5.472 + 5.479 5.539 5.685 5.741 5.770 5.784 5.838 5.922 + 5.987 6.114 6.160 6.714 11.963 13.005 13.506 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.560 -0.525 + -0.501 -0.436 -0.417 -0.412 -0.296 + -- Virtual -- + 0.070 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.353 0.370 0.388 0.452 0.459 + 0.470 0.489 0.495 0.506 0.523 0.535 0.560 0.575 + 0.598 0.608 0.658 0.660 0.708 0.821 0.831 0.868 + 0.908 0.953 0.993 1.012 1.021 1.067 1.083 1.099 + 1.121 1.140 1.168 1.172 1.200 1.218 1.271 1.296 + 1.316 1.334 1.358 1.374 1.421 1.433 1.459 1.528 + 1.550 1.569 1.601 1.639 1.700 1.757 1.828 1.855 + 2.218 2.293 2.314 2.344 2.427 2.436 2.488 2.560 + 2.583 2.624 2.663 2.730 2.802 2.804 2.830 2.849 + 2.889 2.909 2.951 2.999 3.014 3.037 3.063 3.083 + 3.097 3.107 3.147 3.159 3.231 3.252 3.268 3.310 + 3.325 3.356 3.372 3.391 3.414 3.443 3.464 3.491 + 3.508 3.542 3.554 3.589 3.647 3.672 3.715 3.739 + 3.771 3.782 3.815 3.840 3.864 3.871 3.898 3.942 + 3.953 3.976 4.013 4.025 4.051 4.081 4.103 4.120 + 4.154 4.184 4.219 4.246 4.264 4.269 4.320 4.387 + 4.403 4.485 4.487 4.635 4.696 4.758 4.797 4.804 + 4.829 4.841 4.869 4.939 4.980 5.034 5.123 5.163 + 5.218 5.279 5.293 5.306 5.330 5.365 5.393 5.472 + 5.479 5.539 5.685 5.741 5.770 5.784 5.838 5.922 + 5.987 6.114 6.160 6.714 11.963 13.005 13.506 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345545 0.000000 + 2 C -0.084785 0.000000 + 3 N -0.430197 0.000000 + 4 H 0.107286 0.000000 + 5 H 0.101820 0.000000 + 6 H 0.120699 0.000000 + 7 H 0.085414 0.000000 + 8 H 0.096240 0.000000 + 9 H 0.175100 0.000000 + 10 H 0.173969 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0451 Y 0.6588 Z -1.0068 + Tot 1.2040 + Quadrupole Moments (Debye-Ang) + XX -19.3936 XY -0.8594 YY -21.2425 + XZ 1.3981 YZ 1.7603 ZZ -21.7074 + Octopole Moments (Debye-Ang^2) + XXX -11.6572 XXY 3.7437 XYY -1.4138 + YYY 5.0264 XXZ -2.1899 XYZ -2.2671 + YYZ -3.5902 XZZ -1.1952 YZZ 2.3596 + ZZZ -5.8822 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.7148 XXXY -6.4891 XXYY -37.8505 + XYYY -7.3041 YYYY -59.7017 XXXZ 16.3019 + XXYZ 0.9335 XYYZ 8.0587 YYYZ -2.4187 + XXZZ -39.1475 XYZZ -2.9945 YYZZ -20.2207 + XZZZ 16.9685 YZZZ -2.2575 ZZZZ -52.7565 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004222 -0.0000040 -0.0018750 -0.0000325 0.0000783 -0.0000546 + 2 0.0002318 -0.0025720 0.0035329 -0.0000017 -0.0001394 0.0000236 + 3 0.0002739 -0.0026172 -0.0039383 -0.0000721 -0.0000311 0.0001117 + 7 8 9 10 + 1 -0.0001468 0.0003748 0.0003719 0.0017101 + 2 0.0011349 0.0003122 -0.0002573 -0.0022649 + 3 0.0024087 0.0002896 0.0010520 0.0025229 + Max gradient component = 3.938E-03 + RMS gradient = 1.511E-03 + Gradient time: CPU 6.01 s wall 6.65 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2315611143 -0.1671429883 -0.3337992084 + 2 C 0.0243485671 0.4006690946 0.3878441904 + 3 N -1.1101869483 -0.5132710990 0.2938621584 + 4 H 2.1039942429 0.4712450929 -0.2079227564 + 5 H 1.0347661278 -0.2648934352 -1.4027558597 + 6 H 1.4687984579 -1.1552990618 0.0609796612 + 7 H -0.2033290269 1.3999625967 0.0018359716 + 8 H 0.2814706545 0.5390142822 1.4422320715 + 9 H -1.9973411983 -0.0360510500 0.2621398867 + 10 H -1.0300851380 -1.1258358993 -0.5040583748 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150178842 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014584 0.045122 0.074476 0.081037 0.083046 0.083822 + 0.110138 0.134736 0.159804 0.159988 0.160000 0.162076 + 0.165548 0.236073 0.328353 0.341767 0.345315 0.346382 + 0.348678 0.350331 0.386052 0.457422 0.462294 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006999 + Step Taken. Stepsize is 0.058099 + + Maximum Tolerance Cnvgd? + Gradient 0.000807 0.000300 NO + Displacement 0.029797 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049887 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312505076 -0.1671917470 -0.3343397151 + 2 C 0.0249189707 0.3994091592 0.3929572041 + 3 N -1.1125530486 -0.5141310064 0.3017931439 + 4 H 2.1032847755 0.4721693153 -0.2102971332 + 5 H 1.0290758138 -0.2627718460 -1.4023429635 + 6 H 1.4723190368 -1.1558274854 0.0573056546 + 7 H -0.2069321765 1.3952139788 0.0022149823 + 8 H 0.2840195838 0.5370419978 1.4458064964 + 9 H -1.9947742909 -0.0286648612 0.2437411060 + 10 H -1.0266123192 -1.1268499723 -0.4964810351 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2740345316 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518299 + N ( 3) 2.453252 1.461749 + H ( 4) 1.088399 2.165367 3.402446 + H ( 5) 1.091165 2.160999 2.748424 1.764947 + H ( 6) 1.090367 2.150904 2.674530 1.766381 1.767650 + H ( 7) 2.150058 1.094560 2.134360 2.496853 2.499883 3.054625 + H ( 8) 2.135910 1.092963 2.089054 2.461019 3.050699 2.491144 + H ( 9) 3.280336 2.069945 1.008644 4.153441 3.450807 3.650478 + H ( 10) 2.458694 2.055793 1.009976 3.526332 2.406880 2.559722 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749700 + H ( 9) 2.298292 2.637781 + H ( 10) 2.698403 2.873808 1.640511 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.89E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0989703556 3.50E-02 + 2 -134.9352418662 1.34E-02 + 3 -135.0986226727 3.97E-03 + 4 -135.1197261554 2.90E-03 + 5 -135.1499524767 2.69E-04 + 6 -135.1502085143 6.19E-05 + 7 -135.1502241812 1.16E-05 + 8 -135.1502247597 2.41E-06 + 9 -135.1502247823 7.82E-07 + 10 -135.1502247848 2.22E-07 + 11 -135.1502247850 2.92E-08 + 12 -135.1502247849 4.24E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.69 s + SCF energy in the final basis set = -135.1502247849 + Total energy in the final basis set = -135.1502247849 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.352 0.369 0.387 0.452 0.459 + 0.470 0.487 0.495 0.506 0.523 0.535 0.559 0.575 + 0.598 0.608 0.657 0.659 0.708 0.819 0.830 0.869 + 0.908 0.953 0.993 1.013 1.022 1.066 1.082 1.100 + 1.121 1.140 1.167 1.171 1.203 1.219 1.271 1.296 + 1.314 1.332 1.356 1.375 1.421 1.432 1.459 1.529 + 1.549 1.568 1.601 1.639 1.698 1.757 1.827 1.855 + 2.216 2.293 2.310 2.343 2.426 2.435 2.486 2.562 + 2.584 2.624 2.662 2.729 2.802 2.804 2.830 2.847 + 2.890 2.907 2.951 2.997 3.013 3.036 3.066 3.085 + 3.097 3.106 3.146 3.159 3.230 3.251 3.269 3.308 + 3.325 3.353 3.373 3.394 3.413 3.441 3.465 3.488 + 3.509 3.538 3.556 3.584 3.645 3.675 3.711 3.736 + 3.772 3.781 3.816 3.842 3.863 3.871 3.896 3.941 + 3.952 3.977 4.014 4.023 4.051 4.079 4.101 4.115 + 4.153 4.183 4.215 4.244 4.264 4.270 4.321 4.387 + 4.401 4.483 4.489 4.638 4.700 4.757 4.797 4.802 + 4.831 4.838 4.870 4.939 4.980 5.035 5.127 5.167 + 5.217 5.279 5.293 5.305 5.328 5.365 5.390 5.471 + 5.477 5.540 5.679 5.737 5.768 5.785 5.836 5.917 + 5.982 6.106 6.159 6.717 11.951 12.978 13.497 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.297 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.291 0.310 0.352 0.369 0.387 0.452 0.459 + 0.470 0.487 0.495 0.506 0.523 0.535 0.559 0.575 + 0.598 0.608 0.657 0.659 0.708 0.819 0.830 0.869 + 0.908 0.953 0.993 1.013 1.022 1.066 1.082 1.100 + 1.121 1.140 1.167 1.171 1.203 1.219 1.271 1.296 + 1.314 1.332 1.356 1.375 1.421 1.432 1.459 1.529 + 1.549 1.568 1.601 1.639 1.698 1.757 1.827 1.855 + 2.216 2.293 2.310 2.343 2.426 2.435 2.486 2.562 + 2.584 2.624 2.662 2.729 2.802 2.804 2.830 2.847 + 2.890 2.907 2.951 2.997 3.013 3.036 3.066 3.085 + 3.097 3.106 3.146 3.159 3.230 3.251 3.269 3.308 + 3.325 3.353 3.373 3.394 3.413 3.441 3.465 3.488 + 3.509 3.538 3.556 3.584 3.645 3.675 3.711 3.736 + 3.772 3.781 3.816 3.842 3.863 3.871 3.896 3.941 + 3.952 3.977 4.014 4.023 4.051 4.079 4.101 4.115 + 4.153 4.183 4.215 4.244 4.264 4.270 4.321 4.387 + 4.401 4.483 4.489 4.638 4.700 4.757 4.797 4.802 + 4.831 4.838 4.870 4.939 4.980 5.035 5.127 5.167 + 5.217 5.279 5.293 5.305 5.328 5.365 5.390 5.471 + 5.477 5.540 5.679 5.737 5.768 5.785 5.836 5.917 + 5.982 6.106 6.159 6.717 11.951 12.978 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345281 0.000000 + 2 C -0.086617 0.000000 + 3 N -0.427076 0.000000 + 4 H 0.107412 0.000000 + 5 H 0.101733 0.000000 + 6 H 0.120769 0.000000 + 7 H 0.085993 0.000000 + 8 H 0.096825 0.000000 + 9 H 0.173619 0.000000 + 10 H 0.172622 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0190 Y 0.6745 Z -1.0407 + Tot 1.2403 + Quadrupole Moments (Debye-Ang) + XX -19.4581 XY -0.9097 YY -21.2400 + XZ 1.4913 YZ 1.7530 ZZ -21.7401 + Octopole Moments (Debye-Ang^2) + XXX -11.4420 XXY 3.8485 XYY -1.3756 + YYY 5.0647 XXZ -2.4259 XYZ -2.2788 + YYZ -3.6508 XZZ -1.1049 YZZ 2.4125 + ZZZ -6.0639 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.1873 XXXY -6.7045 XXYY -37.8868 + XYYY -7.3647 YYYY -59.6246 XXXZ 16.8028 + XXYZ 0.9787 XYYZ 8.0990 YYYZ -2.3930 + XXZZ -39.3597 XYZZ -3.0403 YYZZ -20.2891 + XZZZ 17.1781 YZZZ -2.1864 ZZZZ -53.0281 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001681 0.0000017 -0.0015904 -0.0000163 -0.0000396 0.0000813 + 2 0.0000475 -0.0016589 0.0032339 -0.0000098 -0.0001031 -0.0000437 + 3 -0.0002167 -0.0013496 -0.0026373 0.0000022 0.0000287 0.0000757 + 7 8 9 10 + 1 -0.0004339 0.0002551 0.0001225 0.0014514 + 2 0.0006577 -0.0000666 -0.0000939 -0.0019631 + 3 0.0018217 -0.0001006 0.0004367 0.0019390 + Max gradient component = 3.234E-03 + RMS gradient = 1.134E-03 + Gradient time: CPU 6.14 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312505076 -0.1671917470 -0.3343397151 + 2 C 0.0249189707 0.3994091592 0.3929572041 + 3 N -1.1125530486 -0.5141310064 0.3017931439 + 4 H 2.1032847755 0.4721693153 -0.2102971332 + 5 H 1.0290758138 -0.2627718460 -1.4023429635 + 6 H 1.4723190368 -1.1558274854 0.0573056546 + 7 H -0.2069321765 1.3952139788 0.0022149823 + 8 H 0.2840195838 0.5370419978 1.4458064964 + 9 H -1.9947742909 -0.0286648612 0.2437411060 + 10 H -1.0266123192 -1.1268499723 -0.4964810351 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150224785 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012271 0.045208 0.067745 0.079832 0.083065 0.083832 + 0.099795 0.134580 0.159842 0.159996 0.160186 0.162857 + 0.165301 0.233635 0.328674 0.341003 0.344086 0.346378 + 0.348664 0.350175 0.392588 0.456961 0.461817 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002337 + Step Taken. Stepsize is 0.030940 + + Maximum Tolerance Cnvgd? + Gradient 0.000613 0.000300 NO + Displacement 0.015004 0.001200 NO + Energy change -0.000046 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2313776472 -0.1672627081 -0.3348745841 + 2 C 0.0259036631 0.3990564788 0.3938398252 + 3 N -1.1133085743 -0.5158167696 0.3066726569 + 4 H 2.1036059760 0.4719418146 -0.2112298721 + 5 H 1.0280729627 -0.2621667564 -1.4026686455 + 6 H 1.4726591995 -1.1560555070 0.0561296580 + 7 H -0.2103319584 1.3938473710 0.0038333361 + 8 H 0.2845634777 0.5369270127 1.4464805850 + 9 H -1.9926598696 -0.0257181299 0.2360726723 + 10 H -1.0258856707 -1.1263552732 -0.4938978913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2443482453 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518193 + N ( 3) 2.455733 1.463692 + H ( 4) 1.088418 2.165241 3.404766 + H ( 5) 1.091111 2.160787 2.751672 1.764997 + H ( 6) 1.090327 2.150703 2.675800 1.766338 1.767707 + H ( 7) 2.151817 1.094313 2.133986 2.500094 2.500855 3.055683 + H ( 8) 2.136719 1.092687 2.088415 2.461939 3.051067 2.492155 + H ( 9) 3.277260 2.068797 1.009178 4.150559 3.444736 3.649449 + H ( 10) 2.457719 2.054561 1.010600 3.525361 2.406539 2.558542 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749418 + H ( 9) 2.290370 2.639584 + H ( 10) 2.695234 2.872082 1.636738 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.90E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0967938500 3.50E-02 + 2 -134.9349853075 1.34E-02 + 3 -135.0986186454 3.97E-03 + 4 -135.1197424506 2.90E-03 + 5 -135.1499624666 2.71E-04 + 6 -135.1502229280 6.21E-05 + 7 -135.1502386703 1.16E-05 + 8 -135.1502392543 2.44E-06 + 9 -135.1502392774 7.93E-07 + 10 -135.1502392800 2.22E-07 + 11 -135.1502392802 2.92E-08 + 12 -135.1502392801 4.26E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.61 s + SCF energy in the final basis set = -135.1502392801 + Total energy in the final basis set = -135.1502392801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.459 + 0.470 0.487 0.494 0.505 0.523 0.535 0.559 0.575 + 0.598 0.608 0.656 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.204 1.220 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.307 2.343 2.425 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.801 2.804 2.829 2.846 + 2.890 2.906 2.951 2.997 3.013 3.035 3.067 3.085 + 3.097 3.106 3.146 3.160 3.230 3.251 3.270 3.307 + 3.325 3.351 3.373 3.396 3.413 3.439 3.465 3.487 + 3.509 3.536 3.556 3.582 3.644 3.676 3.708 3.734 + 3.772 3.780 3.816 3.841 3.861 3.871 3.894 3.941 + 3.953 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.384 + 4.402 4.481 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.939 4.979 5.035 5.129 5.169 + 5.216 5.278 5.292 5.305 5.328 5.364 5.388 5.469 + 5.477 5.540 5.675 5.734 5.767 5.785 5.835 5.914 + 5.978 6.100 6.157 6.720 11.941 12.952 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.459 + 0.470 0.487 0.494 0.505 0.523 0.535 0.559 0.575 + 0.598 0.608 0.656 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.204 1.220 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.307 2.343 2.425 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.801 2.804 2.829 2.846 + 2.890 2.906 2.951 2.997 3.013 3.035 3.067 3.085 + 3.097 3.106 3.146 3.160 3.230 3.251 3.270 3.307 + 3.325 3.351 3.373 3.396 3.413 3.439 3.465 3.487 + 3.509 3.536 3.556 3.582 3.644 3.676 3.708 3.734 + 3.772 3.780 3.816 3.841 3.861 3.871 3.894 3.941 + 3.953 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.384 + 4.402 4.481 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.939 4.979 5.035 5.129 5.169 + 5.216 5.278 5.292 5.305 5.328 5.364 5.388 5.469 + 5.477 5.540 5.675 5.734 5.767 5.785 5.835 5.914 + 5.978 6.100 6.157 6.720 11.941 12.952 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344974 0.000000 + 2 C -0.087927 0.000000 + 3 N -0.425164 0.000000 + 4 H 0.107481 0.000000 + 5 H 0.101680 0.000000 + 6 H 0.120901 0.000000 + 7 H 0.086428 0.000000 + 8 H 0.097254 0.000000 + 9 H 0.172617 0.000000 + 10 H 0.171703 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0051 Y 0.6871 Z -1.0592 + Tot 1.2625 + Quadrupole Moments (Debye-Ang) + XX -19.4889 XY -0.9384 YY -21.2456 + XZ 1.5346 YZ 1.7560 ZZ -21.7559 + Octopole Moments (Debye-Ang^2) + XXX -11.3309 XXY 3.9030 XYY -1.3561 + YYY 5.1222 XXZ -2.5395 XYZ -2.2880 + YYZ -3.6738 XZZ -1.0686 YZZ 2.4449 + ZZZ -6.1525 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4513 XXXY -6.8168 XXYY -37.9219 + XYYY -7.4363 YYYY -59.6568 XXXZ 17.0626 + XXYZ 1.0068 XYYZ 8.1303 YYYZ -2.3522 + XXZZ -39.4499 XYZZ -3.0733 YYZZ -20.3328 + XZZZ 17.3001 YZZZ -2.1272 ZZZZ -53.1533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002713 0.0008019 -0.0017446 -0.0000192 -0.0000592 0.0000819 + 2 -0.0000962 -0.0011975 0.0027589 -0.0000038 -0.0000763 -0.0000289 + 3 -0.0002365 -0.0016894 -0.0015893 0.0000178 0.0000568 0.0000664 + 7 8 9 10 + 1 -0.0006832 0.0000222 0.0000150 0.0013138 + 2 0.0005688 -0.0001394 0.0000114 -0.0017969 + 3 0.0019246 -0.0001505 0.0000493 0.0015508 + Max gradient component = 2.759E-03 + RMS gradient = 1.003E-03 + Gradient time: CPU 6.08 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2313776472 -0.1672627081 -0.3348745841 + 2 C 0.0259036631 0.3990564788 0.3938398252 + 3 N -1.1133085743 -0.5158167696 0.3066726569 + 4 H 2.1036059760 0.4719418146 -0.2112298721 + 5 H 1.0280729627 -0.2621667564 -1.4026686455 + 6 H 1.4726591995 -1.1560555070 0.0561296580 + 7 H -0.2103319584 1.3938473710 0.0038333361 + 8 H 0.2845634777 0.5369270127 1.4464805850 + 9 H -1.9926598696 -0.0257181299 0.2360726723 + 10 H -1.0258856707 -1.1263552732 -0.4938978913 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150239280 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.012940 0.042924 0.052070 0.079501 0.083026 0.083837 + 0.100890 0.134659 0.159836 0.159996 0.160387 0.161859 + 0.165367 0.235128 0.331564 0.341395 0.345592 0.346402 + 0.348711 0.350063 0.379555 0.457471 0.462875 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000442 + Step Taken. Stepsize is 0.009949 + + Maximum Tolerance Cnvgd? + Gradient 0.000297 0.000300 YES + Displacement 0.005185 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006562 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2313549848 -0.1671778034 -0.3350891420 + 2 C 0.0262970591 0.3992357895 0.3929951399 + 3 N -1.1130617513 -0.5168629034 0.3079591496 + 4 H 2.1041129342 0.4712364843 -0.2109530867 + 5 H 1.0291266566 -0.2619921200 -1.4031232296 + 6 H 1.4712896765 -1.1561328596 0.0561702928 + 7 H -0.2115527890 1.3943504396 0.0047574568 + 8 H 0.2845271059 0.5376238331 1.4458550493 + 9 H -1.9920587245 -0.0259888800 0.2358104246 + 10 H -1.0260382992 -1.1258944473 -0.4940243142 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2390297548 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517595 + N ( 3) 2.456029 1.464447 + H ( 4) 1.088434 2.165007 3.405264 + H ( 5) 1.091138 2.160771 2.753495 1.764792 + H ( 6) 1.090268 2.149564 2.674123 1.766395 1.767635 + H ( 7) 2.153102 1.094328 2.134804 2.502195 2.502975 3.056071 + H ( 8) 2.136584 1.092862 2.088062 2.461770 3.051310 2.491674 + H ( 9) 3.276623 2.068643 1.009355 4.150356 3.445194 3.647503 + H ( 10) 2.457686 2.054321 1.010777 3.525451 2.407590 2.557396 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748382 + H ( 9) 2.289312 2.639074 + H ( 10) 2.695145 2.871934 1.635740 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0963978775 3.50E-02 + 2 -134.9348792715 1.34E-02 + 3 -135.0985814295 3.97E-03 + 4 -135.1197293552 2.90E-03 + 5 -135.1499639267 2.71E-04 + 6 -135.1502255792 6.22E-05 + 7 -135.1502413720 1.17E-05 + 8 -135.1502419590 2.45E-06 + 9 -135.1502419823 7.97E-07 + 10 -135.1502419850 2.22E-07 + 11 -135.1502419852 2.92E-08 + 12 -135.1502419851 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.67 s + SCF energy in the final basis set = -135.1502419851 + Total energy in the final basis set = -135.1502419851 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.800 2.804 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.396 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.733 + 3.772 3.780 3.816 3.840 3.861 3.871 3.894 3.941 + 3.954 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.383 + 4.402 4.480 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.292 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.938 12.942 13.500 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.352 0.369 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.314 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.568 1.600 1.639 1.696 1.757 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.586 2.624 2.661 2.728 2.800 2.804 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.396 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.733 + 3.772 3.780 3.816 3.840 3.861 3.871 3.894 3.941 + 3.954 3.978 4.014 4.023 4.051 4.078 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.271 4.322 4.383 + 4.402 4.480 4.490 4.639 4.702 4.757 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.292 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.938 12.942 13.500 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344903 0.000000 + 2 C -0.088253 0.000000 + 3 N -0.424652 0.000000 + 4 H 0.107505 0.000000 + 5 H 0.101690 0.000000 + 6 H 0.120948 0.000000 + 7 H 0.086567 0.000000 + 8 H 0.097319 0.000000 + 9 H 0.172327 0.000000 + 10 H 0.171452 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0032 Y 0.6913 Z -1.0629 + Tot 1.2680 + Quadrupole Moments (Debye-Ang) + XX -19.4909 XY -0.9433 YY -21.2502 + XZ 1.5387 YZ 1.7602 ZZ -21.7592 + Octopole Moments (Debye-Ang^2) + XXX -11.3156 XXY 3.9110 XYY -1.3530 + YYY 5.1499 XXZ -2.5531 XYZ -2.2904 + YYZ -3.6738 XZZ -1.0659 YZZ 2.4534 + ZZZ -6.1665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4584 XXXY -6.8366 XXYY -37.9363 + XYYY -7.4727 YYYY -59.7069 XXXZ 17.1024 + XXYZ 1.0147 XYYZ 8.1411 YYYZ -2.3284 + XXZZ -39.4487 XYZZ -3.0854 YYZZ -20.3468 + XZZZ 17.3271 YZZZ -2.1046 ZZZZ -53.1675 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001108 0.0012767 -0.0018668 -0.0000090 -0.0000233 0.0000333 + 2 -0.0000852 -0.0011957 0.0024838 -0.0000034 -0.0000728 -0.0000002 + 3 -0.0000658 -0.0023151 -0.0012376 -0.0000043 0.0000444 0.0000735 + 7 8 9 10 + 1 -0.0007268 -0.0000616 -0.0000258 0.0012926 + 2 0.0006571 -0.0000719 0.0000452 -0.0017570 + 3 0.0021538 -0.0000560 -0.0000531 0.0014602 + Max gradient component = 2.484E-03 + RMS gradient = 1.035E-03 + Gradient time: CPU 6.14 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2313549848 -0.1671778034 -0.3350891420 + 2 C 0.0262970591 0.3992357895 0.3929951399 + 3 N -1.1130617513 -0.5168629034 0.3079591496 + 4 H 2.1041129342 0.4712364843 -0.2109530867 + 5 H 1.0291266566 -0.2619921200 -1.4031232296 + 6 H 1.4712896765 -1.1561328596 0.0561702928 + 7 H -0.2115527890 1.3943504396 0.0047574568 + 8 H 0.2845271059 0.5376238331 1.4458550493 + 9 H -1.9920587245 -0.0259888800 0.2358104246 + 10 H -1.0260382992 -1.1258944473 -0.4940243142 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150241985 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013498 0.030694 0.056109 0.079509 0.082966 0.083817 + 0.103449 0.134659 0.158003 0.159918 0.160013 0.160955 + 0.165372 0.235185 0.327725 0.341606 0.344982 0.346368 + 0.348700 0.350085 0.370070 0.457241 0.462120 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004435 + + Maximum Tolerance Cnvgd? + Gradient 0.000116 0.000300 YES + Displacement 0.002157 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004504 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2414709894 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517314 + N ( 3) 2.455764 1.464516 + H ( 4) 1.088441 2.164943 3.405127 + H ( 5) 1.091167 2.160880 2.754267 1.764680 + H ( 6) 1.090258 2.149003 2.672715 1.766417 1.767565 + H ( 7) 2.153489 1.094374 2.135316 2.503037 2.503793 3.056101 + H ( 8) 2.136313 1.092997 2.088041 2.461216 3.051366 2.491425 + H ( 9) 3.276527 2.068589 1.009357 4.150560 3.446280 3.646228 + H ( 10) 2.457613 2.054268 1.010783 3.525495 2.408472 2.556293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747882 + H ( 9) 2.289765 2.638706 + H ( 10) 2.695523 2.872082 1.635681 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.91E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0965638836 3.50E-02 + 2 -134.9348591481 1.34E-02 + 3 -135.0985615237 3.97E-03 + 4 -135.1197214789 2.90E-03 + 5 -135.1499644674 2.71E-04 + 6 -135.1502260542 6.22E-05 + 7 -135.1502418632 1.17E-05 + 8 -135.1502424511 2.45E-06 + 9 -135.1502424744 7.97E-07 + 10 -135.1502424771 2.22E-07 + 11 -135.1502424773 2.92E-08 + 12 -135.1502424772 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.50 s + SCF energy in the final basis set = -135.1502424772 + Total energy in the final basis set = -135.1502424772 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344960 0.000000 + 2 C -0.088221 0.000000 + 3 N -0.424580 0.000000 + 4 H 0.107518 0.000000 + 5 H 0.101729 0.000000 + 6 H 0.120936 0.000000 + 7 H 0.086578 0.000000 + 8 H 0.097262 0.000000 + 9 H 0.172292 0.000000 + 10 H 0.171447 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0042 Y 0.6917 Z -1.0627 + Tot 1.2680 + Quadrupole Moments (Debye-Ang) + XX -19.4880 XY -0.9417 YY -21.2515 + XZ 1.5356 YZ 1.7621 ZZ -21.7599 + Octopole Moments (Debye-Ang^2) + XXX -11.3206 XXY 3.9076 XYY -1.3543 + YYY 5.1547 XXZ -2.5462 XYZ -2.2896 + YYZ -3.6714 XZZ -1.0677 YZZ 2.4547 + ZZZ -6.1648 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4116 XXXY -6.8324 XXYY -37.9385 + XYYY -7.4826 YYYY -59.7320 XXXZ 17.0942 + XXYZ 1.0164 XYYZ 8.1434 YYYZ -2.3195 + XXZZ -39.4346 XYZZ -3.0880 YYZZ -20.3505 + XZZZ 17.3284 YZZZ -2.0993 ZZZZ -53.1619 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000024 0.0013483 -0.0018898 -0.0000020 0.0000035 0.0000095 + 2 -0.0000458 -0.0012708 0.0024067 -0.0000084 -0.0000781 0.0000047 + 3 0.0000314 -0.0025841 -0.0011973 -0.0000164 0.0000291 0.0000752 + 7 8 9 10 + 1 -0.0007046 -0.0000550 -0.0000117 0.0012994 + 2 0.0007194 -0.0000211 0.0000467 -0.0017533 + 3 0.0022541 -0.0000026 -0.0000560 0.0014665 + Max gradient component = 2.584E-03 + RMS gradient = 1.064E-03 + Gradient time: CPU 6.10 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150242477 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 100.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013565 0.016755 0.066588 0.079553 0.082818 0.083816 + 0.099362 0.134693 0.159231 0.160000 0.160251 0.161335 + 0.165279 0.234134 0.329511 0.340785 0.343780 0.346375 + 0.348700 0.350134 0.389465 0.457309 0.462405 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004418 + + Maximum Tolerance Cnvgd? + Gradient 0.000062 0.000300 YES + Displacement 0.002863 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517314 + N ( 3) 2.455764 1.464516 + H ( 4) 1.088441 2.164943 3.405127 + H ( 5) 1.091167 2.160880 2.754267 1.764680 + H ( 6) 1.090258 2.149003 2.672715 1.766417 1.767565 + H ( 7) 2.153489 1.094374 2.135316 2.503037 2.503793 3.056101 + H ( 8) 2.136313 1.092997 2.088041 2.461216 3.051366 2.491425 + H ( 9) 3.276527 2.068589 1.009357 4.150560 3.446280 3.646228 + H ( 10) 2.457613 2.054268 1.010783 3.525495 2.408472 2.556293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747882 + H ( 9) 2.289765 2.638706 + H ( 10) 2.695523 2.872082 1.635681 + + Final energy is -135.150242477162 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092997 +H 1 1.094374 2 106.084448 +N 1 1.464516 2 108.587539 3 120.922887 0 +H 4 1.009357 1 112.166249 2 -96.023740 0 +H 4 1.010783 1 110.845429 2 142.999933 0 +C 1 1.517314 2 108.764328 3 -118.325354 0 +H 7 1.088441 1 111.303869 2 56.152747 0 +H 7 1.090258 1 109.921232 2 -63.886429 0 +H 7 1.091167 1 110.812140 2 176.507121 0 +$end + +PES scan, value: 100.0000 energy: -135.1502424772 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517314 + N ( 3) 2.455764 1.464516 + H ( 4) 1.088441 2.164943 3.405127 + H ( 5) 1.091167 2.160880 2.754267 1.764680 + H ( 6) 1.090258 2.149003 2.672715 1.766417 1.767565 + H ( 7) 2.153489 1.094374 2.135316 2.503037 2.503793 3.056101 + H ( 8) 2.136313 1.092997 2.088041 2.461216 3.051366 2.491425 + H ( 9) 3.276527 2.068589 1.009357 4.150560 3.446280 3.646228 + H ( 10) 2.457613 2.054268 1.010783 3.525495 2.408472 2.556293 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747882 + H ( 9) 2.289765 2.638706 + H ( 10) 2.695523 2.872082 1.635681 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0965638838 3.50E-02 + 2 -134.9348591483 1.34E-02 + 3 -135.0985615240 3.97E-03 + 4 -135.1197214791 2.90E-03 + 5 -135.1499644677 2.71E-04 + 6 -135.1502260544 6.22E-05 + 7 -135.1502418634 1.17E-05 + 8 -135.1502424513 2.45E-06 + 9 -135.1502424746 7.97E-07 + 10 -135.1502424773 2.22E-07 + 11 -135.1502424775 2.92E-08 + 12 -135.1502424774 4.28E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.80 s + SCF energy in the final basis set = -135.1502424774 + Total energy in the final basis set = -135.1502424774 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.691 -0.559 -0.525 + -0.500 -0.437 -0.417 -0.412 -0.298 + -- Virtual -- + 0.069 0.101 0.109 0.134 0.148 0.155 0.172 0.228 + 0.247 0.290 0.310 0.353 0.368 0.386 0.451 0.460 + 0.470 0.486 0.494 0.505 0.523 0.535 0.559 0.575 + 0.599 0.608 0.655 0.658 0.708 0.818 0.830 0.870 + 0.908 0.954 0.993 1.013 1.023 1.065 1.081 1.100 + 1.121 1.139 1.167 1.171 1.203 1.219 1.271 1.295 + 1.315 1.331 1.355 1.375 1.421 1.431 1.458 1.529 + 1.549 1.567 1.600 1.640 1.696 1.756 1.826 1.855 + 2.215 2.294 2.306 2.343 2.424 2.434 2.486 2.561 + 2.587 2.624 2.662 2.729 2.800 2.805 2.829 2.845 + 2.890 2.906 2.951 2.997 3.012 3.034 3.067 3.085 + 3.097 3.106 3.146 3.161 3.230 3.251 3.270 3.307 + 3.325 3.350 3.373 3.397 3.413 3.438 3.465 3.487 + 3.509 3.536 3.556 3.581 3.643 3.675 3.708 3.734 + 3.772 3.780 3.816 3.840 3.860 3.871 3.893 3.941 + 3.955 3.978 4.014 4.023 4.051 4.077 4.099 4.111 + 4.152 4.182 4.213 4.243 4.265 4.272 4.322 4.383 + 4.402 4.480 4.490 4.639 4.701 4.758 4.797 4.802 + 4.831 4.837 4.872 4.940 4.979 5.035 5.129 5.168 + 5.216 5.278 5.291 5.305 5.328 5.363 5.388 5.469 + 5.477 5.540 5.673 5.733 5.767 5.785 5.836 5.914 + 5.978 6.099 6.156 6.721 11.937 12.941 13.501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.344960 0.000000 + 2 C -0.088221 0.000000 + 3 N -0.424580 0.000000 + 4 H 0.107518 0.000000 + 5 H 0.101729 0.000000 + 6 H 0.120936 0.000000 + 7 H 0.086578 0.000000 + 8 H 0.097262 0.000000 + 9 H 0.172292 0.000000 + 10 H 0.171447 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0042 Y 0.6917 Z -1.0627 + Tot 1.2680 + Quadrupole Moments (Debye-Ang) + XX -19.4880 XY -0.9417 YY -21.2515 + XZ 1.5356 YZ 1.7621 ZZ -21.7599 + Octopole Moments (Debye-Ang^2) + XXX -11.3206 XXY 3.9076 XYY -1.3543 + YYY 5.1547 XXZ -2.5462 XYZ -2.2896 + YYZ -3.6714 XZZ -1.0677 YZZ 2.4547 + ZZZ -6.1648 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.4116 XXXY -6.8324 XXYY -37.9385 + XYYY -7.4826 YYYY -59.7320 XXXZ 17.0942 + XXYZ 1.0164 XYYZ 8.1434 YYYZ -2.3195 + XXZZ -39.4346 XYZZ -3.0880 YYZZ -20.3505 + XZZZ 17.3284 YZZZ -2.0993 ZZZZ -53.1619 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000024 0.0013483 -0.0018898 -0.0000020 0.0000035 0.0000095 + 2 -0.0000458 -0.0012708 0.0024067 -0.0000084 -0.0000781 0.0000047 + 3 0.0000314 -0.0025841 -0.0011973 -0.0000164 0.0000291 0.0000752 + 7 8 9 10 + 1 -0.0007046 -0.0000550 -0.0000117 0.0012994 + 2 0.0007194 -0.0000211 0.0000467 -0.0017533 + 3 0.0022541 -0.0000026 -0.0000560 0.0014665 + Max gradient component = 2.584E-03 + RMS gradient = 1.064E-03 + Gradient time: CPU 6.10 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2312354540 -0.1670878738 -0.3351502054 + 2 C 0.0262748961 0.3994287125 0.3924292694 + 3 N -1.1127702463 -0.5172376429 0.3081308883 + 4 H 2.1043938556 0.4706573781 -0.2103357828 + 5 H 1.0299494909 -0.2616148258 -1.4034167429 + 6 H 1.4701463459 -1.1563021285 0.0560517471 + 7 H -0.2118178090 1.3948011209 0.0048727482 + 8 H 0.2845840474 0.5382430069 1.4453536703 + 9 H -1.9919592085 -0.0266123900 0.2366106882 + 10 H -1.0260399729 -1.1258778245 -0.4941885399 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150242477 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 100.000 110.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.055595 0.071696 0.080521 0.082881 + 0.083845 0.101326 0.133866 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218652 0.306267 0.343120 0.344686 + 0.346782 0.347829 0.349935 0.364047 0.458418 0.460804 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01650628 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01357952 + Step Taken. Stepsize is 0.171933 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171926 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212680 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2473580302 -0.1677464652 -0.3455703105 + 2 C 0.0344727410 0.3996161302 0.3680680447 + 3 N -1.1237208032 -0.4937054684 0.2959544332 + 4 H 2.1222587391 0.4634653510 -0.2012626143 + 5 H 1.0624383291 -0.2515267909 -1.4176889194 + 6 H 1.4741055990 -1.1618696515 0.0404136857 + 7 H -0.2393403384 1.4089407518 0.0456380395 + 8 H 0.2689999758 0.5334052970 1.4272018994 + 9 H -2.0057674029 -0.0070630709 0.2331212578 + 10 H -1.0368080164 -1.1751185502 -0.4455177756 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0481988927 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517324 + N ( 3) 2.477866 1.464458 + H ( 4) 1.088441 2.164963 3.420495 + H ( 5) 1.091170 2.160932 2.788282 1.764689 + H ( 6) 1.090266 2.148985 2.694522 1.766416 1.767557 + H ( 7) 2.202103 1.094382 2.113019 2.555784 2.567704 3.089497 + H ( 8) 2.142783 1.093008 2.067450 2.468067 3.055989 2.499884 + H ( 9) 3.308100 2.084749 1.009344 4.177402 3.492681 3.671543 + H ( 10) 2.498440 2.071075 1.010771 3.567117 2.490978 2.557536 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712802 + H ( 9) 2.271669 2.625357 + H ( 10) 2.748554 2.851538 1.662464 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.97E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0901570050 3.49E-02 + 2 -134.9336080624 1.34E-02 + 3 -135.0969287291 3.97E-03 + 4 -135.1179441636 2.90E-03 + 5 -135.1480938020 2.67E-04 + 6 -135.1483474625 6.13E-05 + 7 -135.1483628716 1.14E-05 + 8 -135.1483634241 2.55E-06 + 9 -135.1483634490 8.23E-07 + 10 -135.1483634519 2.12E-07 + 11 -135.1483634521 2.89E-08 + 12 -135.1483634520 4.52E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.10 s wall 25.39 s + SCF energy in the final basis set = -135.1483634520 + Total energy in the final basis set = -135.1483634520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.712 -10.554 -10.527 -0.978 -0.825 -0.692 -0.561 -0.519 + -0.500 -0.438 -0.420 -0.414 -0.290 + -- Virtual -- + 0.070 0.101 0.108 0.135 0.148 0.155 0.171 0.230 + 0.249 0.290 0.308 0.352 0.367 0.389 0.454 0.462 + 0.471 0.491 0.495 0.507 0.523 0.534 0.560 0.576 + 0.597 0.605 0.653 0.660 0.712 0.812 0.823 0.865 + 0.916 0.958 1.001 1.016 1.025 1.062 1.083 1.095 + 1.114 1.128 1.164 1.172 1.191 1.220 1.282 1.298 + 1.323 1.344 1.354 1.376 1.415 1.440 1.449 1.522 + 1.552 1.569 1.604 1.637 1.705 1.756 1.835 1.849 + 2.206 2.289 2.302 2.339 2.419 2.427 2.503 2.558 + 2.581 2.623 2.672 2.722 2.795 2.800 2.825 2.848 + 2.885 2.908 2.957 2.996 3.003 3.051 3.062 3.078 + 3.093 3.109 3.145 3.163 3.235 3.260 3.266 3.308 + 3.317 3.357 3.363 3.390 3.416 3.431 3.471 3.493 + 3.508 3.539 3.546 3.580 3.640 3.666 3.724 3.730 + 3.755 3.774 3.808 3.832 3.863 3.874 3.891 3.954 + 3.975 3.984 4.021 4.030 4.050 4.081 4.089 4.113 + 4.158 4.175 4.234 4.238 4.256 4.270 4.319 4.376 + 4.400 4.474 4.488 4.634 4.681 4.749 4.789 4.802 + 4.840 4.845 4.863 4.953 4.996 5.037 5.132 5.139 + 5.206 5.258 5.280 5.301 5.324 5.353 5.386 5.458 + 5.482 5.523 5.682 5.746 5.766 5.782 5.853 5.929 + 5.976 6.126 6.154 6.697 11.882 12.946 13.494 + + Beta MOs + -- Occupied -- +-14.712 -10.554 -10.527 -0.978 -0.825 -0.692 -0.561 -0.519 + -0.500 -0.438 -0.420 -0.414 -0.290 + -- Virtual -- + 0.070 0.101 0.108 0.135 0.148 0.155 0.171 0.230 + 0.249 0.290 0.308 0.352 0.367 0.389 0.454 0.462 + 0.471 0.491 0.495 0.507 0.523 0.534 0.560 0.576 + 0.597 0.605 0.653 0.660 0.712 0.812 0.823 0.865 + 0.916 0.958 1.001 1.016 1.025 1.062 1.083 1.095 + 1.114 1.128 1.164 1.172 1.191 1.220 1.282 1.298 + 1.323 1.344 1.354 1.376 1.415 1.440 1.449 1.522 + 1.552 1.569 1.604 1.637 1.705 1.756 1.835 1.849 + 2.206 2.289 2.302 2.339 2.419 2.427 2.503 2.558 + 2.581 2.623 2.672 2.722 2.795 2.800 2.825 2.848 + 2.885 2.908 2.957 2.996 3.003 3.051 3.062 3.078 + 3.093 3.109 3.145 3.163 3.235 3.260 3.266 3.308 + 3.317 3.357 3.363 3.390 3.416 3.431 3.471 3.493 + 3.508 3.539 3.546 3.580 3.640 3.666 3.724 3.730 + 3.755 3.774 3.808 3.832 3.863 3.874 3.891 3.954 + 3.975 3.984 4.021 4.030 4.050 4.081 4.089 4.113 + 4.158 4.175 4.234 4.238 4.256 4.270 4.319 4.376 + 4.400 4.474 4.488 4.634 4.681 4.749 4.789 4.802 + 4.840 4.845 4.863 4.953 4.996 5.037 5.132 5.139 + 5.206 5.258 5.280 5.301 5.324 5.353 5.386 5.458 + 5.482 5.523 5.682 5.746 5.766 5.782 5.853 5.929 + 5.976 6.126 6.154 6.697 11.882 12.946 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346062 0.000000 + 2 C -0.086942 0.000000 + 3 N -0.438626 0.000000 + 4 H 0.108670 0.000000 + 5 H 0.104644 0.000000 + 6 H 0.120407 0.000000 + 7 H 0.087942 0.000000 + 8 H 0.096217 0.000000 + 9 H 0.177678 0.000000 + 10 H 0.176073 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0003 Y 0.5721 Z -1.0030 + Tot 1.1546 + Quadrupole Moments (Debye-Ang) + XX -19.3682 XY -0.9124 YY -20.8786 + XZ 1.3833 YZ 1.7385 ZZ -21.9651 + Octopole Moments (Debye-Ang^2) + XXX -11.5302 XXY 3.7451 XYY -1.8196 + YYY 4.2959 XXZ -2.2603 XYZ -2.2544 + YYZ -3.2578 XZZ -1.0352 YZZ 2.3554 + ZZZ -5.6765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.2938 XXXY -6.4057 XXYY -37.9206 + XYYY -6.6497 YYYY -58.2857 XXXZ 17.3183 + XXYZ 0.9258 XYYZ 8.1292 YYYZ -2.3646 + XXZZ -40.0719 XYZZ -3.0186 YYZZ -20.1823 + XZZZ 17.4783 YZZZ -2.4442 ZZZZ -52.7952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034016 0.0088193 -0.0037613 0.0002793 -0.0002283 0.0005096 + 2 -0.0026449 -0.0034466 0.0068765 -0.0000754 0.0001206 -0.0003029 + 3 0.0021592 -0.0125109 -0.0015934 -0.0002485 0.0000812 -0.0003316 + 7 8 9 10 + 1 -0.0052687 -0.0042512 -0.0021451 0.0026449 + 2 0.0009647 0.0017139 0.0010272 -0.0042331 + 3 0.0088870 -0.0009766 0.0027910 0.0017425 + Max gradient component = 1.251E-02 + RMS gradient = 4.103E-03 + Gradient time: CPU 6.07 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2473580302 -0.1677464652 -0.3455703105 + 2 C 0.0344727410 0.3996161302 0.3680680447 + 3 N -1.1237208032 -0.4937054684 0.2959544332 + 4 H 2.1222587391 0.4634653510 -0.2012626143 + 5 H 1.0624383291 -0.2515267909 -1.4176889194 + 6 H 1.4741055990 -1.1618696515 0.0404136857 + 7 H -0.2393403384 1.4089407518 0.0456380395 + 8 H 0.2689999758 0.5334052970 1.4272018994 + 9 H -2.0057674029 -0.0070630709 0.2331212578 + 10 H -1.0368080164 -1.1751185502 -0.4455177756 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148363452 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 109.851 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966884 0.044999 0.060827 0.073561 0.081722 0.083013 + 0.083860 0.122141 0.137910 0.160000 0.161762 0.228262 + 0.313071 0.343177 0.346485 0.346788 0.347907 0.349966 + 0.364074 0.459154 0.464530 1.038813 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002377 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00077120 + Step Taken. Stepsize is 0.077547 + + Maximum Tolerance Cnvgd? + Gradient 0.004942 0.000300 NO + Displacement 0.035085 0.001200 NO + Energy change 0.001879 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.100626 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2349812483 -0.1648388479 -0.3448509841 + 2 C 0.0323996056 0.4029925882 0.3776140464 + 3 N -1.1205996238 -0.4956539440 0.2944396502 + 4 H 2.1128631260 0.4622479061 -0.2019559282 + 5 H 1.0453694789 -0.2456775014 -1.4164191994 + 6 H 1.4569418193 -1.1605127633 0.0393094953 + 7 H -0.2202692765 1.4146533034 0.0439541316 + 8 H 0.2823329747 0.5335447103 1.4353168033 + 9 H -2.0009749817 -0.0129099227 0.2083860597 + 10 H -1.0190475178 -1.1854479958 -0.4354363343 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1969593520 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.513470 + N ( 3) 2.463106 1.464203 + H ( 4) 1.088271 2.160496 3.408704 + H ( 5) 1.091213 2.159962 2.771452 1.765112 + H ( 6) 1.090052 2.142036 2.674107 1.766860 1.767897 + H ( 7) 2.182595 1.094819 2.126643 2.532006 2.547789 3.073197 + H ( 8) 2.136417 1.094644 2.080642 2.456946 3.053164 2.489653 + H ( 9) 3.286422 2.082360 1.007724 4.161468 3.460403 3.647296 + H ( 10) 2.475984 2.071168 1.009380 3.546587 2.471298 2.521216 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721874 + H ( 9) 2.288206 2.649050 + H ( 10) 2.761954 2.854513 1.659378 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2584 shell pairs + There are 17752 function pairs ( 22236 Cartesian) + Smallest overlap matrix eigenvalue = 6.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974705879 3.50E-02 + 2 -134.9345498420 1.34E-02 + 3 -135.0973905163 3.97E-03 + 4 -135.1184418825 2.90E-03 + 5 -135.1486345130 2.65E-04 + 6 -135.1488840667 6.15E-05 + 7 -135.1488995440 1.13E-05 + 8 -135.1489000887 2.51E-06 + 9 -135.1489001130 8.04E-07 + 10 -135.1489001157 2.14E-07 + 11 -135.1489001159 2.91E-08 + 12 -135.1489001158 4.38E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.27 s wall 25.62 s + SCF energy in the final basis set = -135.1489001158 + Total energy in the final basis set = -135.1489001158 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.692 -0.562 -0.520 + -0.502 -0.438 -0.420 -0.412 -0.292 + -- Virtual -- + 0.070 0.101 0.108 0.134 0.149 0.155 0.171 0.230 + 0.248 0.290 0.309 0.354 0.367 0.388 0.454 0.462 + 0.470 0.490 0.496 0.507 0.522 0.535 0.560 0.575 + 0.598 0.606 0.652 0.660 0.711 0.815 0.827 0.868 + 0.915 0.958 1.003 1.014 1.026 1.062 1.083 1.096 + 1.117 1.133 1.165 1.172 1.194 1.220 1.278 1.296 + 1.320 1.339 1.356 1.377 1.413 1.442 1.453 1.525 + 1.551 1.568 1.604 1.635 1.705 1.759 1.836 1.850 + 2.210 2.293 2.307 2.340 2.426 2.433 2.500 2.561 + 2.585 2.622 2.666 2.724 2.796 2.800 2.827 2.849 + 2.885 2.909 2.954 2.998 3.008 3.052 3.065 3.078 + 3.097 3.107 3.146 3.159 3.234 3.257 3.269 3.307 + 3.318 3.359 3.363 3.391 3.415 3.433 3.470 3.494 + 3.512 3.544 3.549 3.585 3.640 3.665 3.720 3.737 + 3.759 3.781 3.812 3.835 3.867 3.878 3.896 3.948 + 3.973 3.984 4.019 4.027 4.050 4.081 4.088 4.117 + 4.164 4.180 4.236 4.243 4.261 4.271 4.318 4.379 + 4.401 4.476 4.493 4.630 4.689 4.751 4.793 4.801 + 4.838 4.843 4.859 4.955 4.979 5.030 5.128 5.152 + 5.210 5.271 5.283 5.304 5.325 5.361 5.392 5.465 + 5.484 5.530 5.682 5.749 5.769 5.785 5.852 5.929 + 5.980 6.127 6.155 6.701 11.884 12.985 13.527 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.692 -0.562 -0.520 + -0.502 -0.438 -0.420 -0.412 -0.292 + -- Virtual -- + 0.070 0.101 0.108 0.134 0.149 0.155 0.171 0.230 + 0.248 0.290 0.309 0.354 0.367 0.388 0.454 0.462 + 0.470 0.490 0.496 0.507 0.522 0.535 0.560 0.575 + 0.598 0.606 0.652 0.660 0.711 0.815 0.827 0.868 + 0.915 0.958 1.003 1.014 1.026 1.062 1.083 1.096 + 1.117 1.133 1.165 1.172 1.194 1.220 1.278 1.296 + 1.320 1.339 1.356 1.377 1.413 1.442 1.453 1.525 + 1.551 1.568 1.604 1.635 1.705 1.759 1.836 1.850 + 2.210 2.293 2.307 2.340 2.426 2.433 2.500 2.561 + 2.585 2.622 2.666 2.724 2.796 2.800 2.827 2.849 + 2.885 2.909 2.954 2.998 3.008 3.052 3.065 3.078 + 3.097 3.107 3.146 3.159 3.234 3.257 3.269 3.307 + 3.318 3.359 3.363 3.391 3.415 3.433 3.470 3.494 + 3.512 3.544 3.549 3.585 3.640 3.665 3.720 3.737 + 3.759 3.781 3.812 3.835 3.867 3.878 3.896 3.948 + 3.973 3.984 4.019 4.027 4.050 4.081 4.088 4.117 + 4.164 4.180 4.236 4.243 4.261 4.271 4.318 4.379 + 4.401 4.476 4.493 4.630 4.689 4.751 4.793 4.801 + 4.838 4.843 4.859 4.955 4.979 5.030 5.128 5.152 + 5.210 5.271 5.283 5.304 5.325 5.361 5.392 5.465 + 5.484 5.530 5.682 5.749 5.769 5.785 5.852 5.929 + 5.980 6.127 6.155 6.701 11.884 12.985 13.527 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346538 0.000000 + 2 C -0.084842 0.000000 + 3 N -0.437885 0.000000 + 4 H 0.107901 0.000000 + 5 H 0.104669 0.000000 + 6 H 0.119338 0.000000 + 7 H 0.088401 0.000000 + 8 H 0.094451 0.000000 + 9 H 0.177556 0.000000 + 10 H 0.176949 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0077 Y 0.5616 Z -1.0161 + Tot 1.1610 + Quadrupole Moments (Debye-Ang) + XX -19.4681 XY -0.8668 YY -20.8245 + XZ 1.4605 YZ 1.7006 ZZ -21.9857 + Octopole Moments (Debye-Ang^2) + XXX -11.3983 XXY 3.7436 XYY -1.7830 + YYY 4.1759 XXZ -2.4226 XYZ -2.2133 + YYZ -3.3120 XZZ -0.9107 YZZ 2.3474 + ZZZ -5.7848 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.7961 XXXY -6.6054 XXYY -37.7257 + XYYY -6.7120 YYYY -58.3340 XXXZ 17.3805 + XXYZ 0.8768 XYYZ 8.0226 YYYZ -2.4604 + XXZZ -39.8596 XYZZ -3.0858 YYZZ -20.2695 + XZZZ 17.2799 YZZZ -2.5238 ZZZZ -53.0170 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005210 0.0068898 -0.0036442 -0.0002168 -0.0000536 -0.0001327 + 2 -0.0015325 -0.0028541 0.0036901 0.0001122 0.0000062 0.0000204 + 3 0.0021726 -0.0101276 -0.0039047 -0.0000755 -0.0000526 -0.0000205 + 7 8 9 10 + 1 -0.0025975 -0.0021762 -0.0005746 0.0019847 + 2 0.0017663 0.0017495 0.0006361 -0.0035942 + 3 0.0069932 -0.0000545 0.0025739 0.0024957 + Max gradient component = 1.013E-02 + RMS gradient = 3.187E-03 + Gradient time: CPU 6.02 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2349812483 -0.1648388479 -0.3448509841 + 2 C 0.0323996056 0.4029925882 0.3776140464 + 3 N -1.1205996238 -0.4956539440 0.2944396502 + 4 H 2.1128631260 0.4622479061 -0.2019559282 + 5 H 1.0453694789 -0.2456775014 -1.4164191994 + 6 H 1.4569418193 -1.1605127633 0.0393094953 + 7 H -0.2202692765 1.4146533034 0.0439541316 + 8 H 0.2823329747 0.5335447103 1.4353168033 + 9 H -2.0009749817 -0.0129099227 0.2083860597 + 10 H -1.0190475178 -1.1854479958 -0.4354363343 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148900116 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955068 0.032744 0.045021 0.069754 0.079671 0.082893 + 0.083866 0.104971 0.134029 0.159823 0.160000 0.166087 + 0.236768 0.332459 0.343351 0.346696 0.347345 0.349310 + 0.351704 0.379478 0.458059 0.466743 1.057132 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000005 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072673 + Step Taken. Stepsize is 0.143572 + + Maximum Tolerance Cnvgd? + Gradient 0.002398 0.000300 NO + Displacement 0.073926 0.001200 NO + Energy change -0.000537 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.149270 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2217190011 -0.1610190881 -0.3441015760 + 2 C 0.0266692637 0.4035288149 0.3972777539 + 3 N -1.1224687054 -0.4924702071 0.3004802836 + 4 H 2.1046791271 0.4610012072 -0.2081582318 + 5 H 1.0199200305 -0.2360712532 -1.4136570037 + 6 H 1.4472619476 -1.1595668648 0.0313591189 + 7 H -0.2018469002 1.4114753423 0.0370577413 + 8 H 0.2973928422 0.5279202314 1.4514233520 + 9 H -1.9965138321 -0.0131182459 0.1602823772 + 10 H -0.9928159213 -1.1932824039 -0.4116060749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.3237187100 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515421 + N ( 3) 2.453683 1.460377 + H ( 4) 1.088581 2.165175 3.403278 + H ( 5) 1.091011 2.162203 2.755692 1.765174 + H ( 6) 1.090384 2.143653 2.668513 1.765165 1.767353 + H ( 7) 2.155124 1.094502 2.131184 2.506710 2.512309 3.054480 + H ( 8) 2.133759 1.095439 2.093292 2.454582 3.051952 2.487246 + H ( 9) 3.260874 2.079190 1.006672 4.144915 3.409672 3.631881 + H ( 10) 2.444236 2.059963 1.007479 3.517459 2.443658 2.480188 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.740787 + H ( 9) 2.294664 2.687336 + H ( 10) 2.758930 2.845708 1.651440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.58E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1038863821 3.50E-02 + 2 -134.9352610488 1.34E-02 + 3 -135.0978958252 3.96E-03 + 4 -135.1189897670 2.89E-03 + 5 -135.1490784578 2.63E-04 + 6 -135.1493241173 6.12E-05 + 7 -135.1493394961 1.11E-05 + 8 -135.1493400262 2.47E-06 + 9 -135.1493400498 7.82E-07 + 10 -135.1493400524 2.18E-07 + 11 -135.1493400526 2.94E-08 + 12 -135.1493400525 4.11E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.70 s + SCF energy in the final basis set = -135.1493400525 + Total energy in the final basis set = -135.1493400525 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.691 -0.563 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.294 + -- Virtual -- + 0.070 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.355 0.368 0.387 0.455 0.463 + 0.471 0.486 0.496 0.506 0.521 0.535 0.559 0.574 + 0.598 0.609 0.649 0.660 0.711 0.817 0.831 0.871 + 0.914 0.957 1.007 1.013 1.029 1.060 1.081 1.098 + 1.120 1.139 1.164 1.170 1.201 1.222 1.272 1.293 + 1.314 1.330 1.358 1.380 1.411 1.443 1.460 1.528 + 1.551 1.566 1.605 1.633 1.705 1.762 1.835 1.852 + 2.216 2.296 2.310 2.341 2.433 2.438 2.493 2.568 + 2.586 2.623 2.658 2.725 2.799 2.801 2.828 2.851 + 2.886 2.911 2.950 2.997 3.014 3.052 3.069 3.079 + 3.100 3.107 3.145 3.156 3.231 3.249 3.276 3.305 + 3.320 3.355 3.363 3.397 3.415 3.435 3.469 3.493 + 3.514 3.540 3.561 3.588 3.639 3.671 3.708 3.740 + 3.763 3.784 3.816 3.843 3.868 3.881 3.899 3.939 + 3.968 3.983 4.013 4.025 4.052 4.079 4.087 4.119 + 4.175 4.188 4.232 4.246 4.267 4.274 4.317 4.386 + 4.398 4.473 4.501 4.631 4.705 4.749 4.793 4.799 + 4.833 4.842 4.857 4.952 4.967 5.026 5.135 5.170 + 5.209 5.280 5.293 5.306 5.324 5.370 5.393 5.472 + 5.482 5.541 5.681 5.750 5.776 5.790 5.848 5.926 + 5.983 6.122 6.166 6.711 11.886 13.046 13.522 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.525 -0.981 -0.825 -0.691 -0.563 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.294 + -- Virtual -- + 0.070 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.355 0.368 0.387 0.455 0.463 + 0.471 0.486 0.496 0.506 0.521 0.535 0.559 0.574 + 0.598 0.609 0.649 0.660 0.711 0.817 0.831 0.871 + 0.914 0.957 1.007 1.013 1.029 1.060 1.081 1.098 + 1.120 1.139 1.164 1.170 1.201 1.222 1.272 1.293 + 1.314 1.330 1.358 1.380 1.411 1.443 1.460 1.528 + 1.551 1.566 1.605 1.633 1.705 1.762 1.835 1.852 + 2.216 2.296 2.310 2.341 2.433 2.438 2.493 2.568 + 2.586 2.623 2.658 2.725 2.799 2.801 2.828 2.851 + 2.886 2.911 2.950 2.997 3.014 3.052 3.069 3.079 + 3.100 3.107 3.145 3.156 3.231 3.249 3.276 3.305 + 3.320 3.355 3.363 3.397 3.415 3.435 3.469 3.493 + 3.514 3.540 3.561 3.588 3.639 3.671 3.708 3.740 + 3.763 3.784 3.816 3.843 3.868 3.881 3.899 3.939 + 3.968 3.983 4.013 4.025 4.052 4.079 4.087 4.119 + 4.175 4.188 4.232 4.246 4.267 4.274 4.317 4.386 + 4.398 4.473 4.501 4.631 4.705 4.749 4.793 4.799 + 4.833 4.842 4.857 4.952 4.967 5.026 5.135 5.170 + 5.209 5.280 5.293 5.306 5.324 5.370 5.393 5.472 + 5.482 5.541 5.681 5.750 5.776 5.790 5.848 5.926 + 5.983 6.122 6.166 6.711 11.886 13.046 13.522 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.347905 0.000000 + 2 C -0.083538 0.000000 + 3 N -0.434159 0.000000 + 4 H 0.107551 0.000000 + 5 H 0.104880 0.000000 + 6 H 0.117795 0.000000 + 7 H 0.088811 0.000000 + 8 H 0.092538 0.000000 + 9 H 0.177346 0.000000 + 10 H 0.176680 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0392 Y 0.5468 Z -1.0638 + Tot 1.1967 + Quadrupole Moments (Debye-Ang) + XX -19.6211 XY -0.8610 YY -20.7848 + XZ 1.6328 YZ 1.6126 ZZ -22.0300 + Octopole Moments (Debye-Ang^2) + XXX -10.9666 XXY 3.8104 XYY -1.6853 + YYY 3.9716 XXZ -2.8825 XYZ -2.1563 + YYZ -3.4423 XZZ -0.6767 YZZ 2.3519 + ZZZ -6.1143 + Hexadecapole Moments (Debye-Ang^3) + XXXX -151.7229 XXXY -6.9013 XXYY -37.5747 + XYYY -6.7020 YYYY -58.0454 XXXZ 17.9896 + XXYZ 0.8395 XYYZ 7.9269 YYYZ -2.6419 + XXZZ -39.9161 XYZZ -3.1491 YYZZ -20.4012 + XZZZ 17.3331 YZZZ -2.5795 ZZZZ -53.6488 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009994 0.0009496 -0.0020846 -0.0000342 0.0002205 -0.0003566 + 2 0.0000990 -0.0032239 0.0024643 -0.0000080 -0.0001584 0.0001950 + 3 0.0008738 -0.0044591 -0.0054827 -0.0001268 -0.0000690 0.0001859 + 7 8 9 10 + 1 -0.0000434 0.0001374 0.0004871 0.0017235 + 2 0.0014823 0.0008332 -0.0000308 -0.0016526 + 3 0.0031155 0.0007119 0.0020035 0.0032470 + Max gradient component = 5.483E-03 + RMS gradient = 1.892E-03 + Gradient time: CPU 6.11 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2217190011 -0.1610190881 -0.3441015760 + 2 C 0.0266692637 0.4035288149 0.3972777539 + 3 N -1.1224687054 -0.4924702071 0.3004802836 + 4 H 2.1046791271 0.4610012072 -0.2081582318 + 5 H 1.0199200305 -0.2360712532 -1.4136570037 + 6 H 1.4472619476 -1.1595668648 0.0313591189 + 7 H -0.2018469002 1.4114753423 0.0370577413 + 8 H 0.2973928422 0.5279202314 1.4514233520 + 9 H -1.9965138321 -0.0131182459 0.1602823772 + 10 H -0.9928159213 -1.1932824039 -0.4116060749 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149340053 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.940130 0.021765 0.045042 0.071762 0.080268 0.082959 + 0.083867 0.112980 0.135038 0.159891 0.160000 0.162209 + 0.166068 0.239477 0.333498 0.343330 0.346771 0.347608 + 0.349874 0.359757 0.378244 0.459823 0.473464 1.083176 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000094 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013647 + Step Taken. Stepsize is 0.070436 + + Maximum Tolerance Cnvgd? + Gradient 0.001691 0.000300 NO + Displacement 0.038051 0.001200 NO + Energy change -0.000440 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.066276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2195626607 -0.1603118706 -0.3439372965 + 2 C 0.0258136905 0.4028487555 0.4057544551 + 3 N -1.1252040070 -0.4910463208 0.3071339932 + 4 H 2.1028301928 0.4620121766 -0.2110488317 + 5 H 1.0098451902 -0.2318288951 -1.4121091590 + 6 H 1.4506092429 -1.1602506438 0.0257244330 + 7 H -0.2003007013 1.4069884926 0.0353724511 + 8 H 0.3019943655 0.5251840215 1.4575805954 + 9 H -1.9923935516 -0.0082398103 0.1355102995 + 10 H -0.9887602295 -1.1969583727 -0.3996231995 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2961944785 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.517967 + N ( 3) 2.455852 1.460690 + H ( 4) 1.088627 2.167474 3.405443 + H ( 5) 1.090911 2.162351 2.753439 1.765949 + H ( 6) 1.090830 2.148894 2.676161 1.764424 1.767372 + H ( 7) 2.148562 1.093895 2.128811 2.501623 2.499076 3.052264 + H ( 8) 2.134784 1.094340 2.095983 2.455876 3.051105 2.492031 + H ( 9) 3.251101 2.077303 1.007261 4.136677 3.385049 3.632279 + H ( 10) 2.440169 2.058489 1.008184 3.513641 2.439473 2.476447 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747156 + H ( 9) 2.285716 2.701227 + H ( 10) 2.755255 2.842715 1.645205 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17783 function pairs ( 22273 Cartesian) + Smallest overlap matrix eigenvalue = 6.53E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1012246901 3.50E-02 + 2 -134.9350917841 1.34E-02 + 3 -135.0980203694 3.96E-03 + 4 -135.1191224563 2.89E-03 + 5 -135.1491746358 2.66E-04 + 6 -135.1494247990 6.12E-05 + 7 -135.1494401665 1.10E-05 + 8 -135.1494406944 2.47E-06 + 9 -135.1494407182 7.83E-07 + 10 -135.1494407208 2.21E-07 + 11 -135.1494407210 2.97E-08 + 12 -135.1494407210 4.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 27.46 s + SCF energy in the final basis set = -135.1494407210 + Total energy in the final basis set = -135.1494407210 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.691 -0.562 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.354 0.368 0.387 0.454 0.463 + 0.471 0.485 0.495 0.506 0.520 0.536 0.558 0.573 + 0.598 0.610 0.646 0.659 0.711 0.816 0.832 0.873 + 0.913 0.958 1.008 1.013 1.031 1.059 1.080 1.098 + 1.121 1.139 1.163 1.168 1.204 1.223 1.269 1.292 + 1.311 1.327 1.358 1.381 1.410 1.442 1.461 1.529 + 1.550 1.566 1.605 1.633 1.703 1.763 1.834 1.853 + 2.216 2.297 2.308 2.340 2.434 2.439 2.490 2.569 + 2.585 2.623 2.655 2.725 2.799 2.801 2.827 2.851 + 2.887 2.910 2.948 2.995 3.015 3.052 3.073 3.081 + 3.102 3.106 3.143 3.157 3.228 3.247 3.280 3.303 + 3.320 3.351 3.363 3.399 3.415 3.434 3.469 3.491 + 3.514 3.536 3.563 3.588 3.637 3.674 3.702 3.739 + 3.764 3.782 3.817 3.845 3.868 3.881 3.899 3.937 + 3.966 3.983 4.011 4.023 4.052 4.078 4.084 4.116 + 4.176 4.191 4.229 4.242 4.267 4.275 4.317 4.385 + 4.397 4.471 4.502 4.634 4.711 4.748 4.792 4.797 + 4.833 4.840 4.857 4.950 4.967 5.026 5.141 5.175 + 5.207 5.280 5.294 5.305 5.324 5.371 5.391 5.471 + 5.481 5.544 5.675 5.746 5.776 5.792 5.845 5.920 + 5.978 6.113 6.167 6.716 11.877 13.037 13.508 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.691 -0.562 -0.521 + -0.503 -0.439 -0.419 -0.410 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.155 0.170 0.231 + 0.248 0.290 0.310 0.354 0.368 0.387 0.454 0.463 + 0.471 0.485 0.495 0.506 0.520 0.536 0.558 0.573 + 0.598 0.610 0.646 0.659 0.711 0.816 0.832 0.873 + 0.913 0.958 1.008 1.013 1.031 1.059 1.080 1.098 + 1.121 1.139 1.163 1.168 1.204 1.223 1.269 1.292 + 1.311 1.327 1.358 1.381 1.410 1.442 1.461 1.529 + 1.550 1.566 1.605 1.633 1.703 1.763 1.834 1.853 + 2.216 2.297 2.308 2.340 2.434 2.439 2.490 2.569 + 2.585 2.623 2.655 2.725 2.799 2.801 2.827 2.851 + 2.887 2.910 2.948 2.995 3.015 3.052 3.073 3.081 + 3.102 3.106 3.143 3.157 3.228 3.247 3.280 3.303 + 3.320 3.351 3.363 3.399 3.415 3.434 3.469 3.491 + 3.514 3.536 3.563 3.588 3.637 3.674 3.702 3.739 + 3.764 3.782 3.817 3.845 3.868 3.881 3.899 3.937 + 3.966 3.983 4.011 4.023 4.052 4.078 4.084 4.116 + 4.176 4.191 4.229 4.242 4.267 4.275 4.317 4.385 + 4.397 4.471 4.502 4.634 4.711 4.748 4.792 4.797 + 4.833 4.840 4.857 4.950 4.967 5.026 5.141 5.175 + 5.207 5.280 5.294 5.305 5.324 5.371 5.391 5.471 + 5.481 5.544 5.675 5.746 5.776 5.792 5.845 5.920 + 5.978 6.113 6.167 6.716 11.877 13.037 13.508 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.347950 0.000000 + 2 C -0.084724 0.000000 + 3 N -0.431575 0.000000 + 4 H 0.107447 0.000000 + 5 H 0.104867 0.000000 + 6 H 0.117494 0.000000 + 7 H 0.089419 0.000000 + 8 H 0.092907 0.000000 + 9 H 0.176357 0.000000 + 10 H 0.175757 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0653 Y 0.5487 Z -1.0966 + Tot 1.2279 + Quadrupole Moments (Debye-Ang) + XX -19.7126 XY -0.8833 YY -20.7637 + XZ 1.7472 YZ 1.5821 ZZ -22.0568 + Octopole Moments (Debye-Ang^2) + XXX -10.6833 XXY 3.8623 XYY -1.6552 + YYY 3.9163 XXZ -3.1690 XYZ -2.1456 + YYZ -3.5093 XZZ -0.5762 YZZ 2.3805 + ZZZ -6.3095 + Hexadecapole Moments (Debye-Ang^3) + XXXX -152.1514 XXXY -7.0763 XXYY -37.5555 + XYYY -6.7046 YYYY -57.8750 XXXZ 18.5265 + XXYZ 0.8624 XYYZ 7.9299 YYYZ -2.6825 + XXZZ -40.1074 XYZZ -3.1792 YYZZ -20.4670 + XZZZ 17.5051 YZZZ -2.5525 ZZZZ -53.9847 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005417 -0.0006275 -0.0010785 0.0000020 0.0000818 -0.0000952 + 2 0.0002571 -0.0021861 0.0025536 -0.0000911 -0.0001670 -0.0000111 + 3 0.0001916 -0.0016144 -0.0048169 -0.0000479 -0.0000374 0.0001260 + 7 8 9 10 + 1 0.0002042 0.0005477 0.0003016 0.0012056 + 2 0.0009516 0.0003515 -0.0001814 -0.0014771 + 3 0.0017793 0.0003317 0.0014614 0.0026266 + Max gradient component = 4.817E-03 + RMS gradient = 1.373E-03 + Gradient time: CPU 6.17 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2195626607 -0.1603118706 -0.3439372965 + 2 C 0.0258136905 0.4028487555 0.4057544551 + 3 N -1.1252040070 -0.4910463208 0.3071339932 + 4 H 2.1028301928 0.4620121766 -0.2110488317 + 5 H 1.0098451902 -0.2318288951 -1.4121091590 + 6 H 1.4506092429 -1.1602506438 0.0257244330 + 7 H -0.2003007013 1.4069884926 0.0353724511 + 8 H 0.3019943655 0.5251840215 1.4575805954 + 9 H -1.9923935516 -0.0082398103 0.1355102995 + 10 H -0.9887602295 -1.1969583727 -0.3996231995 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149440721 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011656 0.045072 0.074350 0.081464 0.082891 0.083868 + 0.111852 0.134556 0.159575 0.159997 0.160000 0.163754 + 0.166270 0.235711 0.329483 0.343104 0.345263 0.346796 + 0.348404 0.350176 0.383181 0.458034 0.464161 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00013426 + Step Taken. Stepsize is 0.093853 + + Maximum Tolerance Cnvgd? + Gradient 0.001095 0.000300 NO + Displacement 0.047581 0.001200 NO + Energy change -0.000101 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082434 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2184070553 -0.1600422915 -0.3445289973 + 2 C 0.0263018450 0.4009646288 0.4140053078 + 3 N -1.1293395329 -0.4909360406 0.3194314151 + 4 H 2.1011351424 0.4638817786 -0.2149865634 + 5 H 0.9998515259 -0.2275208116 -1.4110356961 + 6 H 1.4554045205 -1.1610307702 0.0191001162 + 7 H -0.2032827156 1.4003001611 0.0354607400 + 8 H 0.3050012655 0.5216385505 1.4637213911 + 9 H -1.9833746894 0.0005073751 0.1044797289 + 10 H -0.9861075635 -1.1993650474 -0.3852897020 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2373047346 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520269 + N ( 3) 2.462163 1.462853 + H ( 4) 1.088702 2.168991 3.410755 + H ( 5) 1.090760 2.161844 2.756331 1.766747 + H ( 6) 1.091042 2.153628 2.687030 1.764116 1.767557 + H ( 7) 2.144822 1.093013 2.124852 2.499989 2.487908 3.051545 + H ( 8) 2.137468 1.092767 2.095720 2.459165 3.050948 2.498346 + H ( 9) 3.237096 2.072431 1.008512 4.123105 3.353867 3.630656 + H ( 10) 2.437568 2.055456 1.009465 3.510906 2.437349 2.475072 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752235 + H ( 9) 2.265593 2.712154 + H ( 10) 2.747381 2.836839 1.635271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0968542560 3.50E-02 + 2 -134.9346801464 1.34E-02 + 3 -135.0981432823 3.96E-03 + 4 -135.1192684796 2.89E-03 + 5 -135.1492579589 2.70E-04 + 6 -135.1495174257 6.12E-05 + 7 -135.1495328348 1.11E-05 + 8 -135.1495333681 2.52E-06 + 9 -135.1495333928 7.97E-07 + 10 -135.1495333955 2.24E-07 + 11 -135.1495333957 3.01E-08 + 12 -135.1495333957 4.14E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.89 s + SCF energy in the final basis set = -135.1495333957 + Total energy in the final basis set = -135.1495333957 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.982 -0.825 -0.692 -0.561 -0.521 + -0.502 -0.440 -0.419 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.248 0.290 0.310 0.354 0.368 0.386 0.453 0.464 + 0.472 0.482 0.495 0.505 0.520 0.535 0.558 0.572 + 0.598 0.610 0.643 0.658 0.711 0.814 0.831 0.874 + 0.912 0.960 1.008 1.013 1.035 1.058 1.079 1.098 + 1.121 1.138 1.161 1.166 1.207 1.226 1.267 1.290 + 1.307 1.325 1.358 1.381 1.411 1.439 1.462 1.531 + 1.547 1.566 1.605 1.633 1.700 1.762 1.832 1.855 + 2.215 2.298 2.306 2.338 2.431 2.439 2.486 2.569 + 2.586 2.623 2.653 2.723 2.799 2.800 2.827 2.848 + 2.888 2.909 2.947 2.994 3.015 3.052 3.077 3.083 + 3.103 3.105 3.140 3.158 3.226 3.244 3.284 3.300 + 3.321 3.344 3.366 3.402 3.416 3.431 3.469 3.488 + 3.513 3.530 3.562 3.587 3.635 3.675 3.696 3.737 + 3.765 3.779 3.817 3.846 3.867 3.882 3.898 3.934 + 3.965 3.984 4.009 4.022 4.050 4.075 4.079 4.111 + 4.177 4.193 4.226 4.236 4.267 4.277 4.318 4.375 + 4.404 4.470 4.501 4.639 4.718 4.748 4.791 4.797 + 4.834 4.836 4.860 4.950 4.967 5.028 5.148 5.178 + 5.210 5.280 5.293 5.303 5.326 5.371 5.386 5.468 + 5.479 5.548 5.664 5.738 5.773 5.793 5.843 5.911 + 5.967 6.099 6.169 6.724 11.860 13.001 13.496 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.982 -0.825 -0.692 -0.561 -0.521 + -0.502 -0.440 -0.419 -0.409 -0.297 + -- Virtual -- + 0.069 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.248 0.290 0.310 0.354 0.368 0.386 0.453 0.464 + 0.472 0.482 0.495 0.505 0.520 0.535 0.558 0.572 + 0.598 0.610 0.643 0.658 0.711 0.814 0.831 0.874 + 0.912 0.960 1.008 1.013 1.035 1.058 1.079 1.098 + 1.121 1.138 1.161 1.166 1.207 1.226 1.267 1.290 + 1.307 1.325 1.358 1.381 1.411 1.439 1.462 1.531 + 1.547 1.566 1.605 1.633 1.700 1.762 1.832 1.855 + 2.215 2.298 2.306 2.338 2.431 2.439 2.486 2.569 + 2.586 2.623 2.653 2.723 2.799 2.800 2.827 2.848 + 2.888 2.909 2.947 2.994 3.015 3.052 3.077 3.083 + 3.103 3.105 3.140 3.158 3.226 3.244 3.284 3.300 + 3.321 3.344 3.366 3.402 3.416 3.431 3.469 3.488 + 3.513 3.530 3.562 3.587 3.635 3.675 3.696 3.737 + 3.765 3.779 3.817 3.846 3.867 3.882 3.898 3.934 + 3.965 3.984 4.009 4.022 4.050 4.075 4.079 4.111 + 4.177 4.193 4.226 4.236 4.267 4.277 4.318 4.375 + 4.404 4.470 4.501 4.639 4.718 4.748 4.791 4.797 + 4.834 4.836 4.860 4.950 4.967 5.028 5.148 5.178 + 5.210 5.280 5.293 5.303 5.326 5.371 5.386 5.468 + 5.479 5.548 5.664 5.738 5.773 5.793 5.843 5.911 + 5.967 6.099 6.169 6.724 11.860 13.001 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.347456 0.000000 + 2 C -0.087687 0.000000 + 3 N -0.426456 0.000000 + 4 H 0.107384 0.000000 + 5 H 0.104692 0.000000 + 6 H 0.117433 0.000000 + 7 H 0.090260 0.000000 + 8 H 0.094073 0.000000 + 9 H 0.174079 0.000000 + 10 H 0.173677 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1094 Y 0.5619 Z -1.1483 + Tot 1.2831 + Quadrupole Moments (Debye-Ang) + XX -19.8541 XY -0.9334 YY -20.7498 + XZ 1.9034 YZ 1.5539 ZZ -22.0891 + Octopole Moments (Debye-Ang^2) + XXX -10.2254 XXY 3.9702 XYY -1.6092 + YYY 3.9285 XXZ -3.5668 XYZ -2.1457 + YYZ -3.5900 XZZ -0.4568 YZZ 2.4401 + ZZZ -6.5852 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.1551 XXXY -7.3393 XXYY -37.5667 + XYYY -6.7676 YYYY -57.7061 XXXZ 19.3572 + XXYZ 0.9164 XYYZ 7.9764 YYYZ -2.6661 + XXZZ -40.3898 XYZZ -3.2361 YYZZ -20.5620 + XZZZ 17.8378 YZZZ -2.4455 ZZZZ -54.4469 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002041 -0.0011051 -0.0000368 0.0000171 -0.0001069 0.0000929 + 2 0.0001003 -0.0009016 0.0023541 -0.0000995 -0.0001101 -0.0001202 + 3 -0.0004884 0.0004505 -0.0029787 0.0000526 0.0000458 0.0000384 + 7 8 9 10 + 1 0.0000182 0.0003809 -0.0001225 0.0006579 + 2 0.0002460 -0.0002263 -0.0001272 -0.0011156 + 3 0.0007031 -0.0001582 0.0006806 0.0016544 + Max gradient component = 2.979E-03 + RMS gradient = 8.697E-04 + Gradient time: CPU 6.02 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2184070553 -0.1600422915 -0.3445289973 + 2 C 0.0263018450 0.4009646288 0.4140053078 + 3 N -1.1293395329 -0.4909360406 0.3194314151 + 4 H 2.1011351424 0.4638817786 -0.2149865634 + 5 H 0.9998515259 -0.2275208116 -1.4110356961 + 6 H 1.4554045205 -1.1610307702 0.0191001162 + 7 H -0.2032827156 1.4003001611 0.0354607400 + 8 H 0.3050012655 0.5216385505 1.4637213911 + 9 H -1.9833746894 0.0005073751 0.1044797289 + 10 H -0.9861075635 -1.1993650474 -0.3852897020 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149533396 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.008505 0.045080 0.070321 0.080023 0.082912 0.083867 + 0.102408 0.134404 0.159234 0.159998 0.160174 0.165335 + 0.167077 0.231551 0.329510 0.342756 0.344318 0.346795 + 0.348398 0.350039 0.392918 0.457756 0.466434 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00006233 + Step Taken. Stepsize is 0.066079 + + Maximum Tolerance Cnvgd? + Gradient 0.000831 0.000300 NO + Displacement 0.029321 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.052544 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2177743017 -0.1601298733 -0.3451806939 + 2 C 0.0273346538 0.3993604879 0.4174828537 + 3 N -1.1325476703 -0.4928431571 0.3294592224 + 4 H 2.1000904483 0.4649114858 -0.2178403062 + 5 H 0.9953951912 -0.2256878411 -1.4109988033 + 6 H 1.4573243689 -1.1614001116 0.0157477244 + 7 H -0.2076126365 1.3966225995 0.0378784886 + 8 H 0.3063547812 0.5205136125 1.4664730444 + 9 H -1.9748666991 0.0065521600 0.0850476670 + 10 H -0.9852498860 -1.1995018296 -0.3777114566 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1856188763 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520471 + N ( 3) 2.467762 1.465982 + H ( 4) 1.088749 2.168928 3.415667 + H ( 5) 1.090742 2.161289 2.762011 1.766609 + H ( 6) 1.090961 2.154585 2.693106 1.764257 1.767637 + H ( 7) 2.145213 1.092626 2.123818 2.501794 2.485632 3.052210 + H ( 8) 2.139170 1.092205 2.095264 2.461197 3.051465 2.501633 + H ( 9) 3.225808 2.067274 1.009274 4.111826 3.333849 3.626134 + H ( 10) 2.436117 2.052808 1.010521 3.509296 2.436996 2.474355 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752887 + H ( 9) 2.248935 2.715965 + H ( 10) 2.741769 2.833322 1.627284 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.49E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933593961 3.49E-02 + 2 -134.9342073889 1.34E-02 + 3 -135.0981594397 3.96E-03 + 4 -135.1193368882 2.89E-03 + 5 -135.1492847617 2.74E-04 + 6 -135.1495525641 6.14E-05 + 7 -135.1495680764 1.12E-05 + 8 -135.1495686198 2.58E-06 + 9 -135.1495686457 8.17E-07 + 10 -135.1495686485 2.26E-07 + 11 -135.1495686487 3.02E-08 + 12 -135.1495686487 4.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.34 s wall 25.77 s + SCF energy in the final basis set = -135.1495686487 + Total energy in the final basis set = -135.1495686487 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.165 1.208 1.228 1.265 1.289 + 1.306 1.324 1.358 1.381 1.411 1.437 1.461 1.531 + 1.544 1.566 1.604 1.634 1.697 1.761 1.832 1.856 + 2.214 2.297 2.305 2.336 2.428 2.439 2.484 2.568 + 2.587 2.624 2.652 2.722 2.797 2.801 2.826 2.845 + 2.887 2.907 2.947 2.993 3.013 3.051 3.081 3.085 + 3.103 3.104 3.138 3.160 3.224 3.243 3.286 3.298 + 3.321 3.339 3.367 3.404 3.417 3.428 3.468 3.486 + 3.512 3.528 3.559 3.588 3.632 3.672 3.694 3.736 + 3.765 3.778 3.815 3.845 3.866 3.882 3.896 3.934 + 3.966 3.984 4.007 4.021 4.048 4.071 4.076 4.109 + 4.178 4.192 4.224 4.233 4.267 4.280 4.319 4.366 + 4.412 4.468 4.499 4.641 4.722 4.748 4.790 4.798 + 4.830 4.839 4.863 4.951 4.966 5.029 5.152 5.179 + 5.214 5.279 5.292 5.302 5.326 5.370 5.382 5.466 + 5.478 5.552 5.655 5.732 5.772 5.794 5.844 5.905 + 5.956 6.090 6.169 6.730 11.844 12.959 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.165 1.208 1.228 1.265 1.289 + 1.306 1.324 1.358 1.381 1.411 1.437 1.461 1.531 + 1.544 1.566 1.604 1.634 1.697 1.761 1.832 1.856 + 2.214 2.297 2.305 2.336 2.428 2.439 2.484 2.568 + 2.587 2.624 2.652 2.722 2.797 2.801 2.826 2.845 + 2.887 2.907 2.947 2.993 3.013 3.051 3.081 3.085 + 3.103 3.104 3.138 3.160 3.224 3.243 3.286 3.298 + 3.321 3.339 3.367 3.404 3.417 3.428 3.468 3.486 + 3.512 3.528 3.559 3.588 3.632 3.672 3.694 3.736 + 3.765 3.778 3.815 3.845 3.866 3.882 3.896 3.934 + 3.966 3.984 4.007 4.021 4.048 4.071 4.076 4.109 + 4.178 4.192 4.224 4.233 4.267 4.280 4.319 4.366 + 4.412 4.468 4.499 4.641 4.722 4.748 4.790 4.798 + 4.830 4.839 4.863 4.951 4.966 5.029 5.152 5.179 + 5.214 5.279 5.292 5.302 5.326 5.370 5.382 5.466 + 5.478 5.552 5.655 5.732 5.772 5.794 5.844 5.905 + 5.956 6.090 6.169 6.730 11.844 12.959 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346873 0.000000 + 2 C -0.090215 0.000000 + 3 N -0.421923 0.000000 + 4 H 0.107387 0.000000 + 5 H 0.104458 0.000000 + 6 H 0.117606 0.000000 + 7 H 0.090797 0.000000 + 8 H 0.094969 0.000000 + 9 H 0.171960 0.000000 + 10 H 0.171835 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1455 Y 0.5780 Z -1.1876 + Tot 1.3288 + Quadrupole Moments (Debye-Ang) + XX -19.9619 XY -0.9767 YY -20.7504 + XZ 2.0070 YZ 1.5466 ZZ -22.1097 + Octopole Moments (Debye-Ang^2) + XXX -9.8502 XXY 4.0652 XYY -1.5642 + YYY 4.0036 XXZ -3.8395 XYZ -2.1549 + YYZ -3.6389 XZZ -0.3788 YZZ 2.4944 + ZZZ -6.7827 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.9918 XXXY -7.5543 XXYY -37.6023 + XYYY -6.8752 YYYY -57.6823 XXXZ 19.9421 + XXYZ 0.9658 XYYZ 8.0303 YYYZ -2.6078 + XXZZ -40.5674 XYZZ -3.2912 YYZZ -20.6361 + XZZZ 18.1018 YZZZ -2.3324 ZZZZ -54.7709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004574 -0.0003737 -0.0001730 0.0000042 -0.0001600 0.0000977 + 2 -0.0000789 -0.0002187 0.0015889 -0.0000649 -0.0000377 -0.0000946 + 3 -0.0005244 0.0003467 -0.0011162 0.0000548 0.0000712 -0.0000173 + 7 8 9 10 + 1 -0.0002385 0.0000971 -0.0000906 0.0003794 + 2 0.0000256 -0.0003557 0.0000096 -0.0007736 + 3 0.0005196 -0.0002396 0.0000002 0.0009050 + Max gradient component = 1.589E-03 + RMS gradient = 4.742E-04 + Gradient time: CPU 6.10 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177743017 -0.1601298733 -0.3451806939 + 2 C 0.0273346538 0.3993604879 0.4174828537 + 3 N -1.1325476703 -0.4928431571 0.3294592224 + 4 H 2.1000904483 0.4649114858 -0.2178403062 + 5 H 0.9953951912 -0.2256878411 -1.4109988033 + 6 H 1.4573243689 -1.1614001116 0.0157477244 + 7 H -0.2076126365 1.3966225995 0.0378784886 + 8 H 0.3063547812 0.5205136125 1.4664730444 + 9 H -1.9748666991 0.0065521600 0.0850476670 + 10 H -0.9852498860 -1.1995018296 -0.3777114566 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149568649 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010697 0.044847 0.054340 0.078472 0.082920 0.083867 + 0.101436 0.134333 0.159603 0.160016 0.160363 0.163538 + 0.166349 0.231529 0.330888 0.342863 0.344518 0.346821 + 0.348406 0.349942 0.382220 0.458109 0.467238 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001095 + Step Taken. Stepsize is 0.012917 + + Maximum Tolerance Cnvgd? + Gradient 0.000483 0.000300 NO + Displacement 0.006272 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010998 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2180143718 -0.1602654358 -0.3453524393 + 2 C 0.0278520431 0.3992845605 0.4157408930 + 3 N -1.1325640296 -0.4941927673 0.3302412890 + 4 H 2.1004362615 0.4645707091 -0.2176832638 + 5 H 0.9977255564 -0.2265171286 -1.4116384622 + 6 H 1.4563057095 -1.1613027231 0.0167078646 + 7 H -0.2090950708 1.3974996283 0.0394660098 + 8 H 0.3060529150 0.5215349163 1.4651600300 + 9 H -1.9747389828 0.0062599481 0.0873752634 + 10 H -0.9859919210 -1.1984741746 -0.3796594440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1769662298 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519489 + N ( 3) 2.468431 1.467030 + H ( 4) 1.088755 2.168201 3.416393 + H ( 5) 1.090817 2.161388 2.764766 1.766098 + H ( 6) 1.090846 2.152938 2.691763 1.764457 1.767567 + H ( 7) 2.147407 1.092776 2.125052 2.504080 2.489890 3.053121 + H ( 8) 2.138804 1.092530 2.095080 2.460695 3.051879 2.500607 + H ( 9) 3.226245 2.067042 1.009304 4.112197 3.337180 3.624950 + H ( 10) 2.436534 2.052651 1.010670 3.509700 2.438199 2.474532 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750798 + H ( 9) 2.248409 2.714003 + H ( 10) 2.741955 2.833932 1.626999 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0929236792 3.49E-02 + 2 -134.9341075512 1.34E-02 + 3 -135.0981326910 3.96E-03 + 4 -135.1193344003 2.89E-03 + 5 -135.1492910672 2.74E-04 + 6 -135.1495597326 6.15E-05 + 7 -135.1495752963 1.12E-05 + 8 -135.1495758434 2.60E-06 + 9 -135.1495758695 8.22E-07 + 10 -135.1495758724 2.25E-07 + 11 -135.1495758726 3.01E-08 + 12 -135.1495758726 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.43 s wall 25.77 s + SCF energy in the final basis set = -135.1495758726 + Total energy in the final basis set = -135.1495758726 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.874 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.543 1.566 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.588 2.624 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.906 2.947 2.994 3.013 3.051 3.081 3.085 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.588 3.632 3.671 3.693 3.735 + 3.765 3.778 3.815 3.845 3.867 3.881 3.896 3.934 + 3.967 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.177 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.640 4.720 4.748 4.790 4.798 + 4.830 4.839 4.863 4.952 4.966 5.029 5.152 5.179 + 5.214 5.278 5.291 5.303 5.326 5.370 5.382 5.466 + 5.478 5.551 5.655 5.732 5.771 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.947 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.825 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.367 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.657 0.710 0.812 0.830 0.874 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.098 + 1.121 1.137 1.160 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.543 1.566 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.588 2.624 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.906 2.947 2.994 3.013 3.051 3.081 3.085 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.588 3.632 3.671 3.693 3.735 + 3.765 3.778 3.815 3.845 3.867 3.881 3.896 3.934 + 3.967 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.177 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.640 4.720 4.748 4.790 4.798 + 4.830 4.839 4.863 4.952 4.966 5.029 5.152 5.179 + 5.214 5.278 5.291 5.303 5.326 5.370 5.382 5.466 + 5.478 5.551 5.655 5.732 5.771 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.947 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346762 0.000000 + 2 C -0.090430 0.000000 + 3 N -0.421604 0.000000 + 4 H 0.107437 0.000000 + 5 H 0.104425 0.000000 + 6 H 0.117745 0.000000 + 7 H 0.090776 0.000000 + 8 H 0.095005 0.000000 + 9 H 0.171756 0.000000 + 10 H 0.171652 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1467 Y 0.5833 Z -1.1892 + Tot 1.3327 + Quadrupole Moments (Debye-Ang) + XX -19.9565 XY -0.9825 YY -20.7582 + XZ 2.0004 YZ 1.5571 ZZ -22.1105 + Octopole Moments (Debye-Ang^2) + XXX -9.8501 XXY 4.0771 XYY -1.5572 + YYY 4.0486 XXZ -3.8288 XYZ -2.1624 + YYZ -3.6336 XZZ -0.3818 YZZ 2.5034 + ZZZ -6.7828 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.0194 XXXY -7.5728 XXYY -37.6271 + XYYY -6.9193 YYYY -57.7512 XXXZ 19.9313 + XXYZ 0.9752 XYYZ 8.0454 YYYZ -2.5751 + XXZZ -40.5561 XYZZ -3.3024 YYZZ -20.6410 + XZZZ 18.1177 YZZZ -2.3074 ZZZZ -54.7553 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002499 0.0004038 -0.0006927 -0.0000004 -0.0000870 0.0000228 + 2 -0.0000879 -0.0003942 0.0012935 -0.0000427 -0.0000268 -0.0000475 + 3 -0.0001967 -0.0006654 -0.0008631 0.0000003 0.0000316 -0.0000098 + 7 8 9 10 + 1 -0.0003278 -0.0000031 -0.0000120 0.0004465 + 2 0.0002182 -0.0001674 0.0000484 -0.0007936 + 3 0.0009316 -0.0000936 0.0000045 0.0008606 + Max gradient component = 1.293E-03 + RMS gradient = 4.624E-04 + Gradient time: CPU 6.21 s wall 6.70 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2180143718 -0.1602654358 -0.3453524393 + 2 C 0.0278520431 0.3992845605 0.4157408930 + 3 N -1.1325640296 -0.4941927673 0.3302412890 + 4 H 2.1004362615 0.4645707091 -0.2176832638 + 5 H 0.9977255564 -0.2265171286 -1.4116384622 + 6 H 1.4563057095 -1.1613027231 0.0167078646 + 7 H -0.2090950708 1.3974996283 0.0394660098 + 8 H 0.3060529150 0.5215349163 1.4651600300 + 9 H -1.9747389828 0.0062599481 0.0873752634 + 10 H -0.9859919210 -1.1984741746 -0.3796594440 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149575873 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010582 0.037613 0.048407 0.078387 0.082883 0.083867 + 0.103045 0.134339 0.155850 0.159682 0.160054 0.160834 + 0.166588 0.233758 0.326828 0.342927 0.344581 0.346740 + 0.348393 0.349898 0.364288 0.457751 0.465829 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000224 + Step Taken. Stepsize is 0.007282 + + Maximum Tolerance Cnvgd? + Gradient 0.000216 0.000300 YES + Displacement 0.003088 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007522 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1827384028 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518847 + N ( 3) 2.467847 1.467245 + H ( 4) 1.088763 2.167810 3.416025 + H ( 5) 1.090867 2.161578 2.765658 1.765794 + H ( 6) 1.090805 2.151841 2.689701 1.764503 1.767482 + H ( 7) 2.148357 1.092889 2.125996 2.505208 2.492226 3.053372 + H ( 8) 2.138370 1.092775 2.095112 2.460028 3.052099 2.499807 + H ( 9) 3.226327 2.067079 1.009332 4.112597 3.339314 3.623480 + H ( 10) 2.435416 2.052133 1.010640 3.508675 2.437891 2.472748 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749624 + H ( 9) 2.249343 2.713243 + H ( 10) 2.742183 2.834092 1.627161 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17789 function pairs ( 22279 Cartesian) + Smallest overlap matrix eigenvalue = 6.51E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933170597 3.49E-02 + 2 -134.9340834335 1.34E-02 + 3 -135.0981038342 3.97E-03 + 4 -135.1193241370 2.89E-03 + 5 -135.1492924787 2.74E-04 + 6 -135.1495608902 6.16E-05 + 7 -135.1495764834 1.12E-05 + 8 -135.1495770321 2.60E-06 + 9 -135.1495770583 8.23E-07 + 10 -135.1495770612 2.25E-07 + 11 -135.1495770614 3.00E-08 + 12 -135.1495770613 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.46 s wall 25.57 s + SCF energy in the final basis set = -135.1495770613 + Total energy in the final basis set = -135.1495770613 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346804 0.000000 + 2 C -0.090378 0.000000 + 3 N -0.421498 0.000000 + 4 H 0.107459 0.000000 + 5 H 0.104437 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.090748 0.000000 + 8 H 0.094906 0.000000 + 9 H 0.171725 0.000000 + 10 H 0.171625 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1456 Y 0.5853 Z -1.1888 + Tot 1.3330 + Quadrupole Moments (Debye-Ang) + XX -19.9497 XY -0.9836 YY -20.7633 + XZ 1.9925 YZ 1.5629 ZZ -22.1101 + Octopole Moments (Debye-Ang^2) + XXX -9.8639 XXY 4.0781 XYY -1.5525 + YYY 4.0691 XXZ -3.8125 XYZ -2.1643 + YYZ -3.6290 XZZ -0.3852 YZZ 2.5054 + ZZZ -6.7778 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.9137 XXXY -7.5705 XXYY -37.6338 + XYYY -6.9392 YYYY -57.8013 XXXZ 19.8965 + XXYZ 0.9759 XYYZ 8.0482 YYYZ -2.5627 + XXZZ -40.5271 XYZZ -3.3056 YYZZ -20.6438 + XZZZ 18.1099 YZZZ -2.3016 ZZZZ -54.7395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000064 0.0006726 -0.0008291 -0.0000044 -0.0000245 -0.0000192 + 2 -0.0000643 -0.0005877 0.0011316 -0.0000353 -0.0000343 -0.0000262 + 3 -0.0000064 -0.0012220 -0.0008279 -0.0000265 0.0000011 -0.0000020 + 7 8 9 10 + 1 -0.0003155 -0.0000142 0.0000005 0.0005275 + 2 0.0003475 -0.0000480 0.0000810 -0.0007643 + 3 0.0011584 0.0000018 0.0000200 0.0009033 + Max gradient component = 1.222E-03 + RMS gradient = 5.229E-04 + Gradient time: CPU 6.05 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149577061 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 110.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010734 0.032233 0.052839 0.078468 0.082732 0.083878 + 0.101927 0.134321 0.155041 0.159744 0.160305 0.162858 + 0.166575 0.232207 0.326439 0.342147 0.343822 0.346723 + 0.348492 0.349895 0.365369 0.457706 0.465579 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001508 + + Maximum Tolerance Cnvgd? + Gradient 0.000034 0.000300 YES + Displacement 0.000751 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518847 + N ( 3) 2.467847 1.467245 + H ( 4) 1.088763 2.167810 3.416025 + H ( 5) 1.090867 2.161578 2.765658 1.765794 + H ( 6) 1.090805 2.151841 2.689701 1.764503 1.767482 + H ( 7) 2.148357 1.092889 2.125996 2.505208 2.492226 3.053372 + H ( 8) 2.138370 1.092775 2.095112 2.460028 3.052099 2.499807 + H ( 9) 3.226327 2.067079 1.009332 4.112597 3.339314 3.623480 + H ( 10) 2.435416 2.052133 1.010640 3.508675 2.437891 2.472748 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749624 + H ( 9) 2.249343 2.713243 + H ( 10) 2.742183 2.834092 1.627161 + + Final energy is -135.149577061320 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.092775 +H 1 1.092889 2 106.355759 +N 1 1.467245 2 108.971959 3 120.254715 0 +H 4 1.009332 1 111.827304 2 -107.599440 0 +H 4 1.010640 1 110.467709 2 132.936198 0 +C 1 1.518847 2 108.832946 3 -118.010328 0 +H 7 1.088763 1 111.406228 2 55.297043 0 +H 7 1.090805 1 110.006955 2 -64.570587 0 +H 7 1.090867 1 110.777904 2 175.821157 0 +$end + +PES scan, value: 110.0000 energy: -135.1495770613 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518847 + N ( 3) 2.467847 1.467245 + H ( 4) 1.088763 2.167810 3.416025 + H ( 5) 1.090867 2.161578 2.765658 1.765794 + H ( 6) 1.090805 2.151841 2.689701 1.764503 1.767482 + H ( 7) 2.148357 1.092889 2.125996 2.505208 2.492226 3.053372 + H ( 8) 2.138370 1.092775 2.095112 2.460028 3.052099 2.499807 + H ( 9) 3.226327 2.067079 1.009332 4.112597 3.339314 3.623480 + H ( 10) 2.435416 2.052133 1.010640 3.508675 2.437891 2.472748 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749624 + H ( 9) 2.249343 2.713243 + H ( 10) 2.742183 2.834092 1.627161 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0933170602 3.49E-02 + 2 -134.9340834340 1.34E-02 + 3 -135.0981038347 3.97E-03 + 4 -135.1193241374 2.89E-03 + 5 -135.1492924791 2.74E-04 + 6 -135.1495608907 6.16E-05 + 7 -135.1495764838 1.12E-05 + 8 -135.1495770325 2.60E-06 + 9 -135.1495770588 8.23E-07 + 10 -135.1495770616 2.25E-07 + 11 -135.1495770618 3.00E-08 + 12 -135.1495770618 4.21E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 24.58 s + SCF energy in the final basis set = -135.1495770618 + Total energy in the final basis set = -135.1495770618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.982 -0.826 -0.692 -0.560 -0.520 + -0.501 -0.440 -0.419 -0.409 -0.299 + -- Virtual -- + 0.068 0.102 0.108 0.133 0.149 0.154 0.170 0.230 + 0.249 0.290 0.310 0.354 0.366 0.384 0.451 0.464 + 0.472 0.481 0.495 0.505 0.520 0.535 0.558 0.571 + 0.599 0.610 0.641 0.658 0.711 0.812 0.830 0.875 + 0.911 0.961 1.008 1.013 1.037 1.056 1.078 1.097 + 1.121 1.137 1.161 1.166 1.208 1.228 1.266 1.289 + 1.307 1.324 1.358 1.381 1.412 1.437 1.461 1.531 + 1.544 1.565 1.604 1.634 1.697 1.761 1.833 1.856 + 2.213 2.296 2.304 2.336 2.427 2.439 2.485 2.567 + 2.589 2.625 2.653 2.722 2.796 2.801 2.826 2.844 + 2.887 2.907 2.948 2.994 3.012 3.051 3.081 3.084 + 3.103 3.103 3.139 3.161 3.225 3.243 3.286 3.298 + 3.322 3.339 3.368 3.404 3.416 3.428 3.468 3.486 + 3.511 3.528 3.559 3.587 3.632 3.672 3.693 3.735 + 3.765 3.779 3.815 3.844 3.867 3.881 3.895 3.934 + 3.968 3.984 4.008 4.022 4.048 4.071 4.076 4.109 + 4.178 4.190 4.225 4.233 4.267 4.280 4.319 4.365 + 4.412 4.468 4.498 4.639 4.720 4.748 4.791 4.798 + 4.830 4.840 4.863 4.952 4.966 5.029 5.151 5.179 + 5.214 5.278 5.291 5.303 5.325 5.370 5.382 5.466 + 5.478 5.550 5.655 5.732 5.772 5.794 5.845 5.905 + 5.956 6.089 6.167 6.730 11.841 12.944 13.499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346804 0.000000 + 2 C -0.090378 0.000000 + 3 N -0.421498 0.000000 + 4 H 0.107459 0.000000 + 5 H 0.104437 0.000000 + 6 H 0.117781 0.000000 + 7 H 0.090748 0.000000 + 8 H 0.094906 0.000000 + 9 H 0.171725 0.000000 + 10 H 0.171625 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1456 Y 0.5853 Z -1.1888 + Tot 1.3330 + Quadrupole Moments (Debye-Ang) + XX -19.9497 XY -0.9836 YY -20.7633 + XZ 1.9925 YZ 1.5629 ZZ -22.1101 + Octopole Moments (Debye-Ang^2) + XXX -9.8639 XXY 4.0781 XYY -1.5525 + YYY 4.0691 XXZ -3.8125 XYZ -2.1643 + YYZ -3.6290 XZZ -0.3852 YZZ 2.5054 + ZZZ -6.7778 + Hexadecapole Moments (Debye-Ang^3) + XXXX -153.9137 XXXY -7.5705 XXYY -37.6338 + XYYY -6.9392 YYYY -57.8013 XXXZ 19.8965 + XXYZ 0.9759 XYYZ 8.0482 YYYZ -2.5627 + XXZZ -40.5271 XYZZ -3.3056 YYZZ -20.6438 + XZZZ 18.1099 YZZZ -2.3016 ZZZZ -54.7395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000064 0.0006726 -0.0008291 -0.0000044 -0.0000245 -0.0000192 + 2 -0.0000643 -0.0005877 0.0011316 -0.0000353 -0.0000343 -0.0000262 + 3 -0.0000064 -0.0012220 -0.0008279 -0.0000265 0.0000011 -0.0000020 + 7 8 9 10 + 1 -0.0003155 -0.0000142 0.0000005 0.0005275 + 2 0.0003475 -0.0000480 0.0000810 -0.0007643 + 3 0.0011584 0.0000018 0.0000200 0.0009033 + Max gradient component = 1.222E-03 + RMS gradient = 5.229E-04 + Gradient time: CPU 6.08 s wall 6.61 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2177142284 -0.1603134499 -0.3454210474 + 2 C 0.0279252618 0.3995118247 0.4147717608 + 3 N -1.1321238908 -0.4948916682 0.3302921446 + 4 H 2.1005270046 0.4639009727 -0.2173495488 + 5 H 0.9989069553 -0.2268706462 -1.4120443952 + 6 H 1.4548226586 -1.1613697686 0.0172364975 + 7 H -0.2095317251 1.3984099465 0.0403088757 + 8 H 0.3060680005 0.5224246669 1.4643840562 + 9 H -1.9749230659 0.0053716463 0.0890945012 + 10 H -0.9853885742 -1.1977759915 -0.3809151041 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149577062 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 110.000 120.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056040 0.071864 0.080215 0.082785 + 0.083802 0.101818 0.134304 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.218903 0.304779 0.344809 0.344939 + 0.347126 0.347198 0.349560 0.360720 0.458655 0.460846 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01609333 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01396078 + Step Taken. Stepsize is 0.171939 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171936 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.218482 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2351434959 -0.1605761271 -0.3565127334 + 2 C 0.0361465269 0.3991142916 0.3891595707 + 3 N -1.1413621169 -0.4731918557 0.3162032301 + 4 H 2.1191950441 0.4574666573 -0.2085419380 + 5 H 1.0334690588 -0.2165553561 -1.4271170503 + 6 H 1.4608074410 -1.1661002008 0.0010755810 + 7 H -0.2370117725 1.4115434124 0.0812578272 + 8 H 0.2898419530 0.5171136405 1.4455306144 + 9 H -1.9899458057 0.0215847375 0.0841724045 + 10 H -1.0022869714 -1.2420016669 -0.3248697657 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9817633327 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518840 + N ( 3) 2.489589 1.467231 + H ( 4) 1.088770 2.167889 3.431139 + H ( 5) 1.090871 2.161611 2.799092 1.765795 + H ( 6) 1.090813 2.151782 2.711220 1.764478 1.767481 + H ( 7) 2.197827 1.092901 2.103634 2.558507 2.557347 3.087599 + H ( 8) 2.144812 1.092797 2.074712 2.466991 3.056690 2.508151 + H ( 9) 3.260151 2.083410 1.009325 4.142549 3.388472 3.650370 + H ( 10) 2.485272 2.069165 1.010636 3.556034 2.531954 2.485726 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.714299 + H ( 9) 2.237135 2.701162 + H ( 10) 2.791395 2.810409 1.655124 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000002 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2585 shell pairs + There are 17753 function pairs ( 22237 Cartesian) + Smallest overlap matrix eigenvalue = 6.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0863793081 3.48E-02 + 2 -134.9331520184 1.34E-02 + 3 -135.0968295946 3.96E-03 + 4 -135.1179569999 2.89E-03 + 5 -135.1478860206 2.71E-04 + 6 -135.1481476613 6.08E-05 + 7 -135.1481629052 1.09E-05 + 8 -135.1481634210 2.70E-06 + 9 -135.1481634489 8.39E-07 + 10 -135.1481634519 2.14E-07 + 11 -135.1481634521 2.98E-08 + 12 -135.1481634522 4.41E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.07 s + SCF energy in the final basis set = -135.1481634522 + Total energy in the final basis set = -135.1481634522 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.441 -0.421 -0.411 -0.292 + -- Virtual -- + 0.069 0.102 0.108 0.134 0.149 0.155 0.169 0.231 + 0.250 0.290 0.307 0.354 0.364 0.384 0.457 0.466 + 0.470 0.485 0.496 0.507 0.521 0.535 0.561 0.572 + 0.597 0.607 0.637 0.659 0.717 0.807 0.821 0.871 + 0.915 0.967 1.012 1.018 1.036 1.054 1.076 1.095 + 1.117 1.130 1.157 1.169 1.199 1.227 1.275 1.292 + 1.312 1.329 1.359 1.389 1.405 1.434 1.460 1.524 + 1.550 1.566 1.606 1.632 1.702 1.758 1.837 1.855 + 2.206 2.290 2.303 2.333 2.417 2.431 2.503 2.562 + 2.583 2.627 2.661 2.715 2.791 2.798 2.822 2.847 + 2.882 2.906 2.954 2.992 3.001 3.062 3.065 3.084 + 3.099 3.108 3.146 3.155 3.226 3.251 3.283 3.297 + 3.319 3.348 3.363 3.397 3.416 3.425 3.474 3.492 + 3.510 3.527 3.544 3.575 3.642 3.672 3.709 3.730 + 3.749 3.772 3.802 3.840 3.863 3.878 3.903 3.947 + 3.978 3.988 4.020 4.031 4.045 4.066 4.084 4.105 + 4.176 4.192 4.220 4.246 4.252 4.279 4.318 4.376 + 4.387 4.464 4.491 4.636 4.694 4.743 4.788 4.790 + 4.835 4.844 4.866 4.954 4.996 5.030 5.149 5.158 + 5.187 5.262 5.283 5.301 5.314 5.364 5.379 5.454 + 5.484 5.532 5.668 5.752 5.769 5.790 5.861 5.911 + 5.963 6.115 6.158 6.704 11.816 12.935 13.485 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.693 -0.562 -0.515 + -0.501 -0.441 -0.421 -0.411 -0.292 + -- Virtual -- + 0.069 0.102 0.108 0.134 0.149 0.155 0.169 0.231 + 0.250 0.290 0.307 0.354 0.364 0.384 0.457 0.466 + 0.470 0.485 0.496 0.507 0.521 0.535 0.561 0.572 + 0.597 0.607 0.637 0.659 0.717 0.807 0.821 0.871 + 0.915 0.967 1.012 1.018 1.036 1.054 1.076 1.095 + 1.117 1.130 1.157 1.169 1.199 1.227 1.275 1.292 + 1.312 1.329 1.359 1.389 1.405 1.434 1.460 1.524 + 1.550 1.566 1.606 1.632 1.702 1.758 1.837 1.855 + 2.206 2.290 2.303 2.333 2.417 2.431 2.503 2.562 + 2.583 2.627 2.661 2.715 2.791 2.798 2.822 2.847 + 2.882 2.906 2.954 2.992 3.001 3.062 3.065 3.084 + 3.099 3.108 3.146 3.155 3.226 3.251 3.283 3.297 + 3.319 3.348 3.363 3.397 3.416 3.425 3.474 3.492 + 3.510 3.527 3.544 3.575 3.642 3.672 3.709 3.730 + 3.749 3.772 3.802 3.840 3.863 3.878 3.903 3.947 + 3.978 3.988 4.020 4.031 4.045 4.066 4.084 4.105 + 4.176 4.192 4.220 4.246 4.252 4.279 4.318 4.376 + 4.387 4.464 4.491 4.636 4.694 4.743 4.788 4.790 + 4.835 4.844 4.866 4.954 4.996 5.030 5.149 5.158 + 5.187 5.262 5.283 5.301 5.314 5.364 5.379 5.454 + 5.484 5.532 5.668 5.752 5.769 5.790 5.861 5.911 + 5.963 6.115 6.158 6.704 11.816 12.935 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345992 0.000000 + 2 C -0.090274 0.000000 + 3 N -0.435629 0.000000 + 4 H 0.108069 0.000000 + 5 H 0.107032 0.000000 + 6 H 0.116651 0.000000 + 7 H 0.091837 0.000000 + 8 H 0.094446 0.000000 + 9 H 0.177419 0.000000 + 10 H 0.176441 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1308 Y 0.4690 Z -1.1142 + Tot 1.2160 + Quadrupole Moments (Debye-Ang) + XX -19.8140 XY -0.9339 YY -20.3962 + XZ 1.8393 YZ 1.4896 ZZ -22.3003 + Octopole Moments (Debye-Ang^2) + XXX -10.2067 XXY 3.8699 XYY -2.0471 + YYY 3.2612 XXZ -3.5354 XYZ -2.0608 + YYZ -3.1233 XZZ -0.3902 YZZ 2.4081 + ZZZ -6.2318 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.8806 XXXY -7.0982 XXYY -37.6053 + XYYY -6.1250 YYYY -56.3610 XXXZ 20.2117 + XXYZ 0.8112 XYYZ 7.9572 YYYZ -2.6457 + XXZZ -41.1710 XYZZ -3.2135 YYZZ -20.4710 + XZZZ 18.2557 YZZZ -2.6176 ZZZZ -54.2752 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033747 0.0079121 -0.0028787 0.0002382 -0.0002680 0.0004836 + 2 -0.0028452 -0.0020675 0.0039799 -0.0001207 0.0002030 -0.0003507 + 3 0.0021929 -0.0110908 -0.0017993 -0.0002829 0.0000533 -0.0003856 + 7 8 9 10 + 1 -0.0046094 -0.0041551 -0.0022986 0.0022012 + 2 0.0006567 0.0018351 0.0015377 -0.0028284 + 3 0.0077631 -0.0008412 0.0027762 0.0016142 + Max gradient component = 1.109E-02 + RMS gradient = 3.542E-03 + Gradient time: CPU 6.12 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2351434959 -0.1605761271 -0.3565127334 + 2 C 0.0361465269 0.3991142916 0.3891595707 + 3 N -1.1413621169 -0.4731918557 0.3162032301 + 4 H 2.1191950441 0.4574666573 -0.2085419380 + 5 H 1.0334690588 -0.2165553561 -1.4271170503 + 6 H 1.4608074410 -1.1661002008 0.0010755810 + 7 H -0.2370117725 1.4115434124 0.0812578272 + 8 H 0.2898419530 0.5171136405 1.4455306144 + 9 H -1.9899458057 0.0215847375 0.0841724045 + 10 H -1.0022869714 -1.2420016669 -0.3248697657 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148163452 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 119.851 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.968146 0.045000 0.062139 0.073583 0.081645 0.082952 + 0.083828 0.122727 0.137913 0.159999 0.163112 0.225525 + 0.311435 0.344817 0.346584 0.347126 0.347380 0.349574 + 0.361076 0.459170 0.463899 1.037123 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00074612 + Step Taken. Stepsize is 0.077338 + + Maximum Tolerance Cnvgd? + Gradient 0.004977 0.000300 NO + Displacement 0.035553 0.001200 NO + Energy change 0.001414 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095252 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2236615085 -0.1573002922 -0.3557352374 + 2 C 0.0342113758 0.4013493698 0.3982697568 + 3 N -1.1390029730 -0.4746204589 0.3144942346 + 4 H 2.1100006504 0.4574143056 -0.2083372727 + 5 H 1.0182409503 -0.2100698954 -1.4258044596 + 6 H 1.4452412759 -1.1642044957 -0.0002757441 + 7 H -0.2186932495 1.4158945978 0.0787369908 + 8 H 0.3024036688 0.5156832011 1.4531009714 + 9 H -1.9816770886 0.0155905493 0.0589484468 + 10 H -0.9903892654 -1.2513393486 -0.3130399460 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1225413257 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.515059 + N ( 3) 2.476304 1.466552 + H ( 4) 1.088668 2.163335 3.420244 + H ( 5) 1.090885 2.160878 2.784300 1.766267 + H ( 6) 1.090553 2.144948 2.693125 1.764892 1.767720 + H ( 7) 2.178094 1.093327 2.115797 2.534544 2.537205 3.071129 + H ( 8) 2.138577 1.094380 2.086811 2.455846 3.054053 2.498080 + H ( 9) 3.236673 2.080326 1.007824 4.124133 3.354836 3.624803 + H ( 10) 2.469973 2.070543 1.009543 3.541641 2.521326 2.457175 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.723601 + H ( 9) 2.251523 2.722275 + H ( 10) 2.804129 2.812994 1.651102 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000003 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.61E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0936463475 3.49E-02 + 2 -134.9340725654 1.34E-02 + 3 -135.0972649739 3.97E-03 + 4 -135.1184374567 2.89E-03 + 5 -135.1484190485 2.69E-04 + 6 -135.1486762451 6.09E-05 + 7 -135.1486915763 1.08E-05 + 8 -135.1486920843 2.66E-06 + 9 -135.1486921115 8.24E-07 + 10 -135.1486921144 2.16E-07 + 11 -135.1486921146 3.02E-08 + 12 -135.1486921146 4.34E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.34 s + SCF energy in the final basis set = -135.1486921146 + Total energy in the final basis set = -135.1486921146 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.442 -0.422 -0.410 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.133 0.149 0.156 0.169 0.232 + 0.250 0.290 0.309 0.355 0.364 0.384 0.456 0.466 + 0.471 0.484 0.497 0.507 0.520 0.535 0.561 0.571 + 0.597 0.610 0.636 0.659 0.717 0.810 0.826 0.873 + 0.913 0.967 1.011 1.017 1.038 1.054 1.079 1.095 + 1.121 1.134 1.158 1.169 1.202 1.227 1.269 1.292 + 1.310 1.327 1.359 1.389 1.401 1.435 1.463 1.526 + 1.549 1.564 1.607 1.631 1.702 1.760 1.840 1.855 + 2.211 2.295 2.309 2.335 2.424 2.435 2.500 2.565 + 2.585 2.627 2.656 2.716 2.792 2.798 2.823 2.848 + 2.882 2.909 2.952 2.994 3.005 3.063 3.068 3.084 + 3.103 3.107 3.143 3.154 3.224 3.248 3.286 3.298 + 3.321 3.347 3.362 3.399 3.417 3.428 3.473 3.493 + 3.514 3.529 3.547 3.578 3.644 3.673 3.704 3.736 + 3.755 3.779 3.805 3.842 3.868 3.878 3.909 3.941 + 3.977 3.987 4.015 4.030 4.045 4.066 4.083 4.109 + 4.184 4.194 4.220 4.251 4.256 4.284 4.316 4.377 + 4.392 4.464 4.496 4.633 4.707 4.743 4.787 4.794 + 4.836 4.842 4.857 4.955 4.979 5.023 5.147 5.170 + 5.191 5.272 5.286 5.304 5.315 5.370 5.386 5.461 + 5.488 5.537 5.669 5.751 5.774 5.794 5.860 5.911 + 5.967 6.115 6.158 6.710 11.819 12.969 13.517 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.442 -0.422 -0.410 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.133 0.149 0.156 0.169 0.232 + 0.250 0.290 0.309 0.355 0.364 0.384 0.456 0.466 + 0.471 0.484 0.497 0.507 0.520 0.535 0.561 0.571 + 0.597 0.610 0.636 0.659 0.717 0.810 0.826 0.873 + 0.913 0.967 1.011 1.017 1.038 1.054 1.079 1.095 + 1.121 1.134 1.158 1.169 1.202 1.227 1.269 1.292 + 1.310 1.327 1.359 1.389 1.401 1.435 1.463 1.526 + 1.549 1.564 1.607 1.631 1.702 1.760 1.840 1.855 + 2.211 2.295 2.309 2.335 2.424 2.435 2.500 2.565 + 2.585 2.627 2.656 2.716 2.792 2.798 2.823 2.848 + 2.882 2.909 2.952 2.994 3.005 3.063 3.068 3.084 + 3.103 3.107 3.143 3.154 3.224 3.248 3.286 3.298 + 3.321 3.347 3.362 3.399 3.417 3.428 3.473 3.493 + 3.514 3.529 3.547 3.578 3.644 3.673 3.704 3.736 + 3.755 3.779 3.805 3.842 3.868 3.878 3.909 3.941 + 3.977 3.987 4.015 4.030 4.045 4.066 4.083 4.109 + 4.184 4.194 4.220 4.251 4.256 4.284 4.316 4.377 + 4.392 4.464 4.496 4.633 4.707 4.743 4.787 4.794 + 4.836 4.842 4.857 4.955 4.979 5.023 5.147 5.170 + 5.191 5.272 5.286 5.304 5.315 5.370 5.386 5.461 + 5.488 5.537 5.669 5.751 5.774 5.794 5.860 5.911 + 5.967 6.115 6.158 6.710 11.819 12.969 13.517 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345916 0.000000 + 2 C -0.088485 0.000000 + 3 N -0.435002 0.000000 + 4 H 0.107093 0.000000 + 5 H 0.107152 0.000000 + 6 H 0.115227 0.000000 + 7 H 0.092625 0.000000 + 8 H 0.092902 0.000000 + 9 H 0.177343 0.000000 + 10 H 0.177061 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1407 Y 0.4573 Z -1.1247 + Tot 1.2223 + Quadrupole Moments (Debye-Ang) + XX -19.9335 XY -0.8807 YY -20.3449 + XZ 1.9252 YZ 1.4396 ZZ -22.3010 + Octopole Moments (Debye-Ang^2) + XXX -10.0098 XXY 3.8482 XYY -2.0167 + YYY 3.1439 XXZ -3.7117 XYZ -2.0150 + YYZ -3.1598 XZZ -0.2959 YZZ 2.3925 + ZZZ -6.3222 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.8101 XXXY -7.2765 XXYY -37.4146 + XYYY -6.1888 YYYY -56.3275 XXXZ 20.3127 + XXYZ 0.7768 XYYZ 7.8456 YYYZ -2.7442 + XXZZ -40.9336 XYZZ -3.2770 YYZZ -20.5449 + XZZZ 18.0473 YZZZ -2.6784 ZZZZ -54.4837 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005810 0.0060169 -0.0022352 -0.0002195 -0.0000770 -0.0001608 + 2 -0.0016428 -0.0016718 0.0013525 0.0000709 0.0000923 0.0000001 + 3 0.0022200 -0.0086397 -0.0038994 -0.0000912 -0.0000733 -0.0000638 + 7 8 9 10 + 1 -0.0020758 -0.0021130 -0.0010071 0.0012906 + 2 0.0013986 0.0017817 0.0009572 -0.0023387 + 3 0.0058017 0.0000032 0.0025492 0.0021932 + Max gradient component = 8.640E-03 + RMS gradient = 2.656E-03 + Gradient time: CPU 6.05 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2236615085 -0.1573002922 -0.3557352374 + 2 C 0.0342113758 0.4013493698 0.3982697568 + 3 N -1.1390029730 -0.4746204589 0.3144942346 + 4 H 2.1100006504 0.4574143056 -0.2083372727 + 5 H 1.0182409503 -0.2100698954 -1.4258044596 + 6 H 1.4452412759 -1.1642044957 -0.0002757441 + 7 H -0.2186932495 1.4158945978 0.0787369908 + 8 H 0.3024036688 0.5156832011 1.4531009714 + 9 H -1.9816770886 0.0155905493 0.0589484468 + 10 H -0.9903892654 -1.2513393486 -0.3130399460 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148692115 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.957662 0.032066 0.045002 0.070556 0.079517 0.082789 + 0.083813 0.106383 0.134634 0.159900 0.160000 0.166166 + 0.237325 0.331813 0.344767 0.346709 0.347135 0.348826 + 0.350823 0.376675 0.458723 0.464931 1.053158 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073140 + Step Taken. Stepsize is 0.145926 + + Maximum Tolerance Cnvgd? + Gradient 0.002384 0.000300 NO + Displacement 0.074477 0.001200 NO + Energy change -0.000529 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.145427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2112118649 -0.1530392061 -0.3551421059 + 2 C 0.0282213249 0.3997921391 0.4169436572 + 3 N -1.1426134574 -0.4702794650 0.3203483242 + 4 H 2.1009593256 0.4587117152 -0.2127839721 + 5 H 0.9956806673 -0.2000206180 -1.4232150287 + 6 H 1.4379328884 -1.1622416794 -0.0086339334 + 7 H -0.2014837346 1.4107688314 0.0707423201 + 8 H 0.3162681685 0.5072377945 1.4680955914 + 9 H -1.9680762291 0.0151414064 0.0102899257 + 10 H -0.9741039654 -1.2576733853 -0.2862870379 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2449520112 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516972 + N ( 3) 2.469296 1.461920 + H ( 4) 1.089108 2.167088 3.415848 + H ( 5) 1.090615 2.163778 2.772247 1.766554 + H ( 6) 1.090853 2.146707 2.691888 1.763171 1.767059 + H ( 7) 2.150019 1.093020 2.118106 2.507597 2.501950 3.051945 + H ( 8) 2.135670 1.095188 2.097904 2.452108 3.053112 2.495200 + H ( 9) 3.204637 2.073289 1.006558 4.099215 3.299255 3.603816 + H ( 10) 2.449605 2.060675 1.008162 3.522413 2.508244 2.429840 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.742708 + H ( 9) 2.252172 2.754194 + H ( 10) 2.800892 2.803182 1.641949 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.1007046628 3.50E-02 + 2 -134.9347635488 1.34E-02 + 3 -135.0977401543 3.96E-03 + 4 -135.1189758192 2.88E-03 + 5 -135.1488566607 2.67E-04 + 6 -135.1491096574 6.07E-05 + 7 -135.1491249001 1.06E-05 + 8 -135.1491253919 2.61E-06 + 9 -135.1491254182 8.07E-07 + 10 -135.1491254210 2.18E-07 + 11 -135.1491254212 3.07E-08 + 12 -135.1491254212 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.12 s wall 25.53 s + SCF energy in the final basis set = -135.1491254212 + Total energy in the final basis set = -135.1491254212 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.356 0.365 0.384 0.455 0.465 + 0.473 0.481 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.613 0.633 0.658 0.717 0.811 0.830 0.874 + 0.910 0.967 1.010 1.017 1.040 1.053 1.084 1.095 + 1.124 1.139 1.158 1.167 1.206 1.229 1.262 1.291 + 1.302 1.324 1.361 1.390 1.399 1.436 1.467 1.528 + 1.549 1.564 1.608 1.630 1.702 1.762 1.842 1.854 + 2.216 2.297 2.317 2.335 2.430 2.440 2.494 2.570 + 2.583 2.627 2.650 2.716 2.795 2.797 2.824 2.849 + 2.882 2.913 2.947 2.993 3.010 3.064 3.075 3.086 + 3.103 3.110 3.134 3.158 3.219 3.241 3.288 3.300 + 3.323 3.341 3.363 3.403 3.419 3.431 3.472 3.490 + 3.514 3.529 3.551 3.583 3.646 3.673 3.701 3.740 + 3.758 3.781 3.809 3.844 3.871 3.880 3.913 3.933 + 3.975 3.986 4.008 4.028 4.045 4.063 4.082 4.111 + 4.187 4.207 4.218 4.250 4.260 4.291 4.314 4.373 + 4.403 4.464 4.499 4.636 4.725 4.740 4.785 4.795 + 4.833 4.840 4.853 4.954 4.966 5.021 5.156 5.182 + 5.195 5.279 5.287 5.307 5.320 5.373 5.390 5.466 + 5.486 5.548 5.668 5.752 5.782 5.799 5.856 5.909 + 5.968 6.110 6.170 6.720 11.825 13.023 13.516 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.295 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.356 0.365 0.384 0.455 0.465 + 0.473 0.481 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.613 0.633 0.658 0.717 0.811 0.830 0.874 + 0.910 0.967 1.010 1.017 1.040 1.053 1.084 1.095 + 1.124 1.139 1.158 1.167 1.206 1.229 1.262 1.291 + 1.302 1.324 1.361 1.390 1.399 1.436 1.467 1.528 + 1.549 1.564 1.608 1.630 1.702 1.762 1.842 1.854 + 2.216 2.297 2.317 2.335 2.430 2.440 2.494 2.570 + 2.583 2.627 2.650 2.716 2.795 2.797 2.824 2.849 + 2.882 2.913 2.947 2.993 3.010 3.064 3.075 3.086 + 3.103 3.110 3.134 3.158 3.219 3.241 3.288 3.300 + 3.323 3.341 3.363 3.403 3.419 3.431 3.472 3.490 + 3.514 3.529 3.551 3.583 3.646 3.673 3.701 3.740 + 3.758 3.781 3.809 3.844 3.871 3.880 3.913 3.933 + 3.975 3.986 4.008 4.028 4.045 4.063 4.082 4.111 + 4.187 4.207 4.218 4.250 4.260 4.291 4.314 4.373 + 4.403 4.464 4.499 4.636 4.725 4.740 4.785 4.795 + 4.833 4.840 4.853 4.954 4.966 5.021 5.156 5.182 + 5.195 5.279 5.287 5.307 5.320 5.373 5.390 5.466 + 5.486 5.548 5.668 5.752 5.782 5.799 5.856 5.909 + 5.968 6.110 6.170 6.720 11.825 13.023 13.516 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346596 0.000000 + 2 C -0.087611 0.000000 + 3 N -0.430220 0.000000 + 4 H 0.106304 0.000000 + 5 H 0.107397 0.000000 + 6 H 0.113238 0.000000 + 7 H 0.093289 0.000000 + 8 H 0.091460 0.000000 + 9 H 0.176579 0.000000 + 10 H 0.176159 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1784 Y 0.4363 Z -1.1666 + Tot 1.2583 + Quadrupole Moments (Debye-Ang) + XX -20.1482 XY -0.8524 YY -20.3086 + XZ 2.1117 YZ 1.3291 ZZ -22.3031 + Octopole Moments (Debye-Ang^2) + XXX -9.3799 XXY 3.8693 XYY -1.9327 + YYY 2.9484 XXZ -4.1885 XYZ -1.9398 + YYZ -3.2578 XZZ -0.1143 YZZ 2.3701 + ZZZ -6.6161 + Hexadecapole Moments (Debye-Ang^3) + XXXX -154.6076 XXXY -7.5144 XXYY -37.2395 + XYYY -6.1671 YYYY -55.9361 XXXZ 21.0087 + XXYZ 0.7517 XYYZ 7.7439 YYYZ -2.9306 + XXZZ -40.9276 XYZZ -3.3185 YYZZ -20.6442 + XZZZ 18.1135 YZZZ -2.7054 ZZZZ -55.1218 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010145 -0.0000473 -0.0002983 -0.0000170 0.0002424 -0.0003713 + 2 0.0001340 -0.0024329 0.0010490 -0.0000131 -0.0000993 0.0002159 + 3 0.0008415 -0.0028755 -0.0048753 -0.0000570 -0.0000503 0.0001692 + 7 8 9 10 + 1 0.0002940 0.0002077 0.0002703 0.0007341 + 2 0.0010474 0.0008204 -0.0000843 -0.0006371 + 3 0.0018093 0.0007039 0.0017990 0.0025352 + Max gradient component = 4.875E-03 + RMS gradient = 1.385E-03 + Gradient time: CPU 6.05 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2112118649 -0.1530392061 -0.3551421059 + 2 C 0.0282213249 0.3997921391 0.4169436572 + 3 N -1.1426134574 -0.4702794650 0.3203483242 + 4 H 2.1009593256 0.4587117152 -0.2127839721 + 5 H 0.9956806673 -0.2000206180 -1.4232150287 + 6 H 1.4379328884 -1.1622416794 -0.0086339334 + 7 H -0.2014837346 1.4107688314 0.0707423201 + 8 H 0.3162681685 0.5072377945 1.4680955914 + 9 H -1.9680762291 0.0151414064 0.0102899257 + 10 H -0.9741039654 -1.2576733853 -0.2862870379 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149125421 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943551 0.022566 0.045001 0.072084 0.080131 0.082858 + 0.083813 0.113615 0.135567 0.159917 0.160000 0.161327 + 0.166330 0.239388 0.333311 0.344818 0.346990 0.347137 + 0.349515 0.360239 0.375166 0.459668 0.471860 1.077180 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000105 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011188 + Step Taken. Stepsize is 0.060465 + + Maximum Tolerance Cnvgd? + Gradient 0.001687 0.000300 NO + Displacement 0.030605 0.001200 NO + Energy change -0.000433 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056351 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2099106625 -0.1525222145 -0.3551960631 + 2 C 0.0273458827 0.3985094524 0.4235899460 + 3 N -1.1464783754 -0.4684843237 0.3263156100 + 4 H 2.0990435081 0.4607729832 -0.2151546663 + 5 H 0.9882152280 -0.1971723377 -1.4220199889 + 6 H 1.4424775708 -1.1624260853 -0.0132149109 + 7 H -0.2010422378 1.4064207693 0.0693318214 + 8 H 0.3195618896 0.5037795892 1.4726603664 + 9 H -1.9610626946 0.0191507626 -0.0102288980 + 10 H -0.9739745807 -1.2596310626 -0.2757254760 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.2031927867 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519409 + N ( 3) 2.473229 1.462533 + H ( 4) 1.089174 2.168825 3.419082 + H ( 5) 1.090530 2.164343 2.772581 1.767302 + H ( 6) 1.091304 2.151724 2.701764 1.762565 1.767145 + H ( 7) 2.145068 1.092495 2.115457 2.503113 2.491982 3.050729 + H ( 8) 2.136472 1.094084 2.099685 2.452983 3.052475 2.499001 + H ( 9) 3.194299 2.070237 1.007272 4.089192 3.276918 3.602807 + H ( 10) 2.449767 2.059397 1.009021 3.522343 2.508585 2.432612 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.747890 + H ( 9) 2.242436 2.763164 + H ( 10) 2.797199 2.799948 1.637105 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17759 function pairs ( 22243 Cartesian) + Smallest overlap matrix eigenvalue = 6.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0974228870 3.50E-02 + 2 -134.9344889182 1.34E-02 + 3 -135.0978258566 3.96E-03 + 4 -135.1190860474 2.88E-03 + 5 -135.1489308423 2.69E-04 + 6 -135.1491894105 6.06E-05 + 7 -135.1492046247 1.06E-05 + 8 -135.1492051147 2.62E-06 + 9 -135.1492051412 8.11E-07 + 10 -135.1492051441 2.20E-07 + 11 -135.1492051443 3.10E-08 + 12 -135.1492051443 4.16E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.76 s + SCF energy in the final basis set = -135.1492051443 + Total energy in the final basis set = -135.1492051443 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.296 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.355 0.365 0.383 0.454 0.465 + 0.474 0.480 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.614 0.631 0.658 0.717 0.810 0.831 0.874 + 0.909 0.969 1.009 1.017 1.040 1.053 1.086 1.095 + 1.124 1.139 1.157 1.165 1.207 1.231 1.260 1.290 + 1.300 1.324 1.361 1.391 1.399 1.435 1.468 1.528 + 1.547 1.564 1.608 1.631 1.700 1.762 1.842 1.854 + 2.216 2.296 2.320 2.334 2.429 2.441 2.491 2.570 + 2.581 2.626 2.648 2.715 2.795 2.797 2.824 2.848 + 2.883 2.913 2.945 2.992 3.010 3.065 3.078 3.087 + 3.102 3.111 3.131 3.159 3.217 3.239 3.289 3.299 + 3.322 3.338 3.364 3.404 3.420 3.430 3.471 3.488 + 3.514 3.527 3.549 3.584 3.645 3.670 3.702 3.740 + 3.759 3.779 3.808 3.845 3.870 3.881 3.914 3.932 + 3.973 3.985 4.007 4.026 4.043 4.062 4.081 4.110 + 4.185 4.210 4.216 4.246 4.259 4.293 4.313 4.367 + 4.408 4.464 4.496 4.639 4.730 4.738 4.784 4.796 + 4.830 4.840 4.854 4.953 4.966 5.022 5.161 5.181 + 5.198 5.279 5.286 5.306 5.322 5.372 5.389 5.464 + 5.484 5.550 5.662 5.749 5.781 5.800 5.854 5.904 + 5.960 6.101 6.171 6.724 11.820 13.008 13.503 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.981 -0.825 -0.692 -0.563 -0.516 + -0.503 -0.443 -0.421 -0.407 -0.296 + -- Virtual -- + 0.069 0.102 0.108 0.132 0.149 0.156 0.168 0.232 + 0.250 0.290 0.310 0.355 0.365 0.383 0.454 0.465 + 0.474 0.480 0.497 0.506 0.519 0.535 0.560 0.570 + 0.597 0.614 0.631 0.658 0.717 0.810 0.831 0.874 + 0.909 0.969 1.009 1.017 1.040 1.053 1.086 1.095 + 1.124 1.139 1.157 1.165 1.207 1.231 1.260 1.290 + 1.300 1.324 1.361 1.391 1.399 1.435 1.468 1.528 + 1.547 1.564 1.608 1.631 1.700 1.762 1.842 1.854 + 2.216 2.296 2.320 2.334 2.429 2.441 2.491 2.570 + 2.581 2.626 2.648 2.715 2.795 2.797 2.824 2.848 + 2.883 2.913 2.945 2.992 3.010 3.065 3.078 3.087 + 3.102 3.111 3.131 3.159 3.217 3.239 3.289 3.299 + 3.322 3.338 3.364 3.404 3.420 3.430 3.471 3.488 + 3.514 3.527 3.549 3.584 3.645 3.670 3.702 3.740 + 3.759 3.779 3.808 3.845 3.870 3.881 3.914 3.932 + 3.973 3.985 4.007 4.026 4.043 4.062 4.081 4.110 + 4.185 4.210 4.216 4.246 4.259 4.293 4.313 4.367 + 4.408 4.464 4.496 4.639 4.730 4.738 4.784 4.796 + 4.830 4.840 4.854 4.953 4.966 5.022 5.161 5.181 + 5.198 5.279 5.286 5.306 5.322 5.372 5.389 5.464 + 5.484 5.550 5.662 5.749 5.781 5.800 5.854 5.904 + 5.960 6.101 6.171 6.724 11.820 13.008 13.503 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346516 0.000000 + 2 C -0.088867 0.000000 + 3 N -0.427652 0.000000 + 4 H 0.106148 0.000000 + 5 H 0.107287 0.000000 + 6 H 0.113016 0.000000 + 7 H 0.093731 0.000000 + 8 H 0.092154 0.000000 + 9 H 0.175571 0.000000 + 10 H 0.175129 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2064 Y 0.4347 Z -1.1916 + Tot 1.2851 + Quadrupole Moments (Debye-Ang) + XX -20.2554 XY -0.8627 YY -20.2948 + XZ 2.2093 YZ 1.2958 ZZ -22.3070 + Octopole Moments (Debye-Ang^2) + XXX -9.0255 XXY 3.8953 XYY -1.9066 + YYY 2.9097 XXZ -4.4269 XYZ -1.9206 + YYZ -3.3014 XZZ -0.0462 YZZ 2.3809 + ZZZ -6.7684 + Hexadecapole Moments (Debye-Ang^3) + XXXX -155.4203 XXXY -7.6324 XXYY -37.2280 + XYYY -6.1636 YYYY -55.7694 XXXZ 21.4924 + XXYZ 0.7672 XYYZ 7.7494 YYYZ -2.9661 + XXZZ -41.0846 XYZZ -3.3324 YYZZ -20.6850 + XZZZ 18.2953 YZZZ -2.6706 ZZZZ -55.4197 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004715 -0.0012629 0.0001943 0.0000312 0.0001267 -0.0001057 + 2 0.0003007 -0.0015027 0.0011761 -0.0000864 -0.0001168 0.0000007 + 3 0.0001679 -0.0005307 -0.0037487 0.0000454 -0.0000049 0.0001285 + 7 8 9 10 + 1 0.0003769 0.0005060 0.0001721 0.0004328 + 2 0.0005637 0.0004059 -0.0000909 -0.0006504 + 3 0.0007038 0.0002892 0.0010971 0.0018525 + Max gradient component = 3.749E-03 + RMS gradient = 9.445E-04 + Gradient time: CPU 6.08 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2099106625 -0.1525222145 -0.3551960631 + 2 C 0.0273458827 0.3985094524 0.4235899460 + 3 N -1.1464783754 -0.4684843237 0.3263156100 + 4 H 2.0990435081 0.4607729832 -0.2151546663 + 5 H 0.9882152280 -0.1971723377 -1.4220199889 + 6 H 1.4424775708 -1.1624260853 -0.0132149109 + 7 H -0.2010422378 1.4064207693 0.0693318214 + 8 H 0.3195618896 0.5037795892 1.4726603664 + 9 H -1.9610626946 0.0191507626 -0.0102288980 + 10 H -0.9739745807 -1.2596310626 -0.2757254760 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149205144 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014861 0.045007 0.073115 0.080301 0.082775 0.083810 + 0.108876 0.134998 0.159366 0.159996 0.160000 0.162526 + 0.166339 0.232326 0.326295 0.343048 0.344823 0.347131 + 0.347545 0.349673 0.380089 0.457504 0.461735 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007829 + Step Taken. Stepsize is 0.059727 + + Maximum Tolerance Cnvgd? + Gradient 0.000948 0.000300 NO + Displacement 0.027300 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.050515 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2098585839 -0.1527289757 -0.3558449874 + 2 C 0.0280190931 0.3971820341 0.4279061516 + 3 N -1.1505802576 -0.4675145315 0.3345334938 + 4 H 2.0977979396 0.4629048894 -0.2182342254 + 5 H 0.9829184070 -0.1961704905 -1.4215281088 + 6 H 1.4470694621 -1.1625937967 -0.0164398389 + 7 H -0.2041194732 1.4024044223 0.0702833063 + 8 H 0.3204830875 0.5004235241 1.4757519026 + 9 H -1.9529592639 0.0236515759 -0.0284362495 + 10 H -0.9744907255 -1.2591611186 -0.2676337037 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1433163853 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520991 + N ( 3) 2.479392 1.464758 + H ( 4) 1.089210 2.169286 3.423915 + H ( 5) 1.090445 2.164326 2.776544 1.767838 + H ( 6) 1.091463 2.155005 2.711845 1.762502 1.767394 + H ( 7) 2.144612 1.091904 2.112395 2.502943 2.487971 3.051747 + H ( 8) 2.138304 1.092783 2.098407 2.455574 3.052588 2.502291 + H ( 9) 3.184607 2.066893 1.008367 4.078922 3.257055 3.601044 + H ( 10) 2.450175 2.057249 1.010108 3.522344 2.508560 2.436468 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750463 + H ( 9) 2.229158 2.767388 + H ( 10) 2.791342 2.795083 1.631019 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000006 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0932450358 3.49E-02 + 2 -134.9340741316 1.34E-02 + 3 -135.0978920039 3.96E-03 + 4 -135.1191737624 2.88E-03 + 5 -135.1489717254 2.73E-04 + 6 -135.1492386620 6.06E-05 + 7 -135.1492538757 1.06E-05 + 8 -135.1492543693 2.66E-06 + 9 -135.1492543966 8.24E-07 + 10 -135.1492543996 2.21E-07 + 11 -135.1492543998 3.12E-08 + 12 -135.1492543998 4.19E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.21 s wall 25.66 s + SCF energy in the final basis set = -135.1492543998 + Total energy in the final basis set = -135.1492543998 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.692 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.297 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.382 0.453 0.464 + 0.474 0.479 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.629 0.657 0.717 0.808 0.830 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.233 1.259 1.289 + 1.300 1.323 1.361 1.391 1.399 1.433 1.467 1.528 + 1.544 1.564 1.609 1.632 1.697 1.761 1.842 1.855 + 2.216 2.294 2.323 2.331 2.425 2.441 2.489 2.567 + 2.581 2.627 2.648 2.714 2.794 2.796 2.824 2.846 + 2.883 2.911 2.944 2.992 3.010 3.065 3.081 3.089 + 3.101 3.112 3.128 3.161 3.216 3.237 3.288 3.299 + 3.321 3.336 3.366 3.405 3.421 3.427 3.470 3.485 + 3.512 3.525 3.547 3.585 3.644 3.665 3.702 3.739 + 3.760 3.777 3.806 3.846 3.867 3.882 3.915 3.931 + 3.973 3.985 4.005 4.024 4.039 4.061 4.079 4.109 + 4.183 4.210 4.214 4.240 4.258 4.294 4.313 4.360 + 4.414 4.464 4.492 4.642 4.734 4.737 4.784 4.797 + 4.827 4.842 4.857 4.954 4.967 5.025 5.162 5.182 + 5.204 5.278 5.285 5.304 5.322 5.370 5.386 5.462 + 5.481 5.552 5.655 5.744 5.779 5.799 5.853 5.898 + 5.949 6.091 6.170 6.728 11.812 12.975 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.692 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.297 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.382 0.453 0.464 + 0.474 0.479 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.629 0.657 0.717 0.808 0.830 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.233 1.259 1.289 + 1.300 1.323 1.361 1.391 1.399 1.433 1.467 1.528 + 1.544 1.564 1.609 1.632 1.697 1.761 1.842 1.855 + 2.216 2.294 2.323 2.331 2.425 2.441 2.489 2.567 + 2.581 2.627 2.648 2.714 2.794 2.796 2.824 2.846 + 2.883 2.911 2.944 2.992 3.010 3.065 3.081 3.089 + 3.101 3.112 3.128 3.161 3.216 3.237 3.288 3.299 + 3.321 3.336 3.366 3.405 3.421 3.427 3.470 3.485 + 3.512 3.525 3.547 3.585 3.644 3.665 3.702 3.739 + 3.760 3.777 3.806 3.846 3.867 3.882 3.915 3.931 + 3.973 3.985 4.005 4.024 4.039 4.061 4.079 4.109 + 4.183 4.210 4.214 4.240 4.258 4.294 4.313 4.360 + 4.414 4.464 4.492 4.642 4.734 4.737 4.784 4.797 + 4.827 4.842 4.857 4.954 4.967 5.025 5.162 5.182 + 5.204 5.278 5.285 5.304 5.322 5.370 5.386 5.462 + 5.481 5.552 5.655 5.744 5.779 5.799 5.853 5.898 + 5.949 6.091 6.170 6.728 11.812 12.975 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.346133 0.000000 + 2 C -0.091088 0.000000 + 3 N -0.424349 0.000000 + 4 H 0.106137 0.000000 + 5 H 0.107065 0.000000 + 6 H 0.113164 0.000000 + 7 H 0.094128 0.000000 + 8 H 0.093432 0.000000 + 9 H 0.174137 0.000000 + 10 H 0.173507 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2413 Y 0.4400 Z -1.2216 + Tot 1.3206 + Quadrupole Moments (Debye-Ang) + XX -20.3660 XY -0.8871 YY -20.2936 + XZ 2.3029 YZ 1.2757 ZZ -22.3087 + Octopole Moments (Debye-Ang^2) + XXX -8.6449 XXY 3.9410 XYY -1.8727 + YYY 2.9284 XXZ -4.6619 XYZ -1.9149 + YYZ -3.3399 XZZ 0.0119 YZZ 2.4021 + ZZZ -6.9269 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.4295 XXXY -7.7433 XXYY -37.2480 + XYYY -6.2004 YYYY -55.6636 XXXZ 22.0185 + XXYZ 0.7922 XYYZ 7.7847 YYYZ -2.9586 + XXZZ -41.2629 XYZZ -3.3539 YYZZ -20.7269 + XZZZ 18.5444 YZZZ -2.5978 ZZZZ -55.7122 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002091 -0.0009568 0.0000740 0.0000329 -0.0000000 0.0000501 + 2 0.0001158 -0.0005229 0.0011507 -0.0000813 -0.0000885 -0.0001026 + 3 -0.0003124 0.0004900 -0.0018703 0.0001427 0.0000602 0.0000814 + 7 8 9 10 + 1 0.0000146 0.0002095 0.0000833 0.0002834 + 2 0.0000761 0.0000141 -0.0000218 -0.0005396 + 3 0.0001752 -0.0001471 0.0003415 0.0010388 + Max gradient component = 1.870E-03 + RMS gradient = 5.211E-04 + Gradient time: CPU 6.13 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2098585839 -0.1527289757 -0.3558449874 + 2 C 0.0280190931 0.3971820341 0.4279061516 + 3 N -1.1505802576 -0.4675145315 0.3345334938 + 4 H 2.0977979396 0.4629048894 -0.2182342254 + 5 H 0.9829184070 -0.1961704905 -1.4215281088 + 6 H 1.4470694621 -1.1625937967 -0.0164398389 + 7 H -0.2041194732 1.4024044223 0.0702833063 + 8 H 0.3204830875 0.5004235241 1.4757519026 + 9 H -1.9529592639 0.0236515759 -0.0284362495 + 10 H -0.9744907255 -1.2591611186 -0.2676337037 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149254400 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013367 0.045008 0.065319 0.078918 0.082790 0.083810 + 0.100143 0.134923 0.159682 0.159999 0.160164 0.163332 + 0.166040 0.230570 0.326945 0.341325 0.344825 0.347124 + 0.347563 0.349614 0.388008 0.457330 0.460999 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001781 + Step Taken. Stepsize is 0.024186 + + Maximum Tolerance Cnvgd? + Gradient 0.000562 0.000300 NO + Displacement 0.011423 0.001200 NO + Energy change -0.000049 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016245 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2098757514 -0.1529915388 -0.3561835630 + 2 C 0.0289585895 0.3970402662 0.4282632879 + 3 N -1.1518842219 -0.4680540664 0.3382030557 + 4 H 2.0975861983 0.4632970046 -0.2200469612 + 5 H 0.9819885935 -0.1969421342 -1.4216447018 + 6 H 1.4476569610 -1.1624617431 -0.0163315649 + 7 H -0.2062319970 1.4021039858 0.0724894877 + 8 H 0.3204773891 0.4997907774 1.4762071845 + 9 H -1.9499735205 0.0245696879 -0.0338945711 + 10 H -0.9744568903 -1.2579547066 -0.2667039132 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1158864491 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520677 + N ( 3) 2.481803 1.466591 + H ( 4) 1.089208 2.168851 3.426093 + H ( 5) 1.090446 2.164080 2.779205 1.767572 + H ( 6) 1.091361 2.154627 2.713948 1.762668 1.767478 + H ( 7) 2.146496 1.091807 2.112428 2.504898 2.490232 3.052906 + H ( 8) 2.138881 1.092578 2.097528 2.456975 3.052962 2.502257 + H ( 9) 3.181202 2.066034 1.009000 4.075521 3.251357 3.599062 + H ( 10) 2.449543 2.056412 1.010612 3.521695 2.507452 2.436892 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749862 + H ( 9) 2.224759 2.767885 + H ( 10) 2.789468 2.793611 1.628098 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912797316 3.49E-02 + 2 -134.9338092796 1.34E-02 + 3 -135.0978685041 3.96E-03 + 4 -135.1191800296 2.88E-03 + 5 -135.1489784755 2.75E-04 + 6 -135.1492497299 6.07E-05 + 7 -135.1492649907 1.07E-05 + 8 -135.1492654891 2.69E-06 + 9 -135.1492655171 8.33E-07 + 10 -135.1492655201 2.21E-07 + 11 -135.1492655203 3.12E-08 + 12 -135.1492655203 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.28 s wall 25.72 s + SCF energy in the final basis set = -135.1492655203 + Total energy in the final basis set = -135.1492655203 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.381 0.452 0.464 + 0.474 0.478 0.496 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.467 1.529 + 1.543 1.564 1.608 1.632 1.696 1.761 1.841 1.856 + 2.215 2.293 2.323 2.330 2.424 2.441 2.488 2.566 + 2.582 2.628 2.648 2.714 2.793 2.796 2.824 2.844 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.335 3.367 3.405 3.422 3.425 3.470 3.484 + 3.511 3.525 3.546 3.586 3.642 3.664 3.702 3.739 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.974 3.985 4.005 4.023 4.038 4.061 4.077 4.109 + 4.182 4.209 4.214 4.238 4.258 4.294 4.313 4.357 + 4.416 4.465 4.491 4.643 4.733 4.737 4.784 4.798 + 4.826 4.843 4.859 4.954 4.968 5.026 5.161 5.182 + 5.206 5.277 5.286 5.304 5.321 5.370 5.385 5.461 + 5.480 5.553 5.650 5.741 5.778 5.799 5.853 5.896 + 5.944 6.087 6.169 6.729 11.806 12.952 13.494 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.516 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.365 0.381 0.452 0.464 + 0.474 0.478 0.496 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.467 1.529 + 1.543 1.564 1.608 1.632 1.696 1.761 1.841 1.856 + 2.215 2.293 2.323 2.330 2.424 2.441 2.488 2.566 + 2.582 2.628 2.648 2.714 2.793 2.796 2.824 2.844 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.335 3.367 3.405 3.422 3.425 3.470 3.484 + 3.511 3.525 3.546 3.586 3.642 3.664 3.702 3.739 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.974 3.985 4.005 4.023 4.038 4.061 4.077 4.109 + 4.182 4.209 4.214 4.238 4.258 4.294 4.313 4.357 + 4.416 4.465 4.491 4.643 4.733 4.737 4.784 4.798 + 4.826 4.843 4.859 4.954 4.968 5.026 5.161 5.182 + 5.206 5.277 5.286 5.304 5.321 5.370 5.385 5.461 + 5.480 5.553 5.650 5.741 5.778 5.799 5.853 5.896 + 5.944 6.087 6.169 6.729 11.806 12.952 13.494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345874 0.000000 + 2 C -0.092160 0.000000 + 3 N -0.422842 0.000000 + 4 H 0.106174 0.000000 + 5 H 0.106926 0.000000 + 6 H 0.113392 0.000000 + 7 H 0.094301 0.000000 + 8 H 0.093992 0.000000 + 9 H 0.173414 0.000000 + 10 H 0.172677 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2566 Y 0.4460 Z -1.2347 + Tot 1.3377 + Quadrupole Moments (Debye-Ang) + XX -20.4035 XY -0.9007 YY -20.3000 + XZ 2.3329 YZ 1.2778 ZZ -22.3093 + Octopole Moments (Debye-Ang^2) + XXX -8.5043 XXY 3.9638 XYY -1.8528 + YYY 2.9680 XXZ -4.7438 XYZ -1.9213 + YYZ -3.3517 XZZ 0.0305 YZZ 2.4145 + ZZZ -6.9868 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7720 XXXY -7.7899 XXYY -37.2724 + XYYY -6.2495 YYYY -55.6869 XXXZ 22.1954 + XXYZ 0.8044 XYYZ 7.8077 YYYZ -2.9350 + XXZZ -41.3152 XYZZ -3.3701 YYZZ -20.7469 + XZZZ 18.6425 YZZZ -2.5580 ZZZZ -55.8115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002739 -0.0000630 -0.0002547 0.0000143 -0.0000011 0.0000292 + 2 -0.0000430 -0.0002033 0.0008399 -0.0000561 -0.0000569 -0.0000696 + 3 -0.0002188 -0.0000116 -0.0008796 0.0001293 0.0000718 0.0000738 + 7 8 9 10 + 1 -0.0002050 -0.0000217 -0.0000151 0.0002431 + 2 0.0000488 -0.0000143 0.0000205 -0.0004660 + 3 0.0003220 -0.0001568 -0.0000082 0.0006780 + Max gradient component = 8.796E-04 + RMS gradient = 2.980E-04 + Gradient time: CPU 5.95 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2098757514 -0.1529915388 -0.3561835630 + 2 C 0.0289585895 0.3970402662 0.4282632879 + 3 N -1.1518842219 -0.4680540664 0.3382030557 + 4 H 2.0975861983 0.4632970046 -0.2200469612 + 5 H 0.9819885935 -0.1969421342 -1.4216447018 + 6 H 1.4476569610 -1.1624617431 -0.0163315649 + 7 H -0.2062319970 1.4021039858 0.0724894877 + 8 H 0.3204773891 0.4997907774 1.4762071845 + 9 H -1.9499735205 0.0245696879 -0.0338945711 + 10 H -0.9744568903 -1.2579547066 -0.2667039132 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149265520 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013747 0.043736 0.049681 0.078407 0.082804 0.083812 + 0.101750 0.134942 0.159612 0.159998 0.160340 0.161422 + 0.165889 0.233411 0.330803 0.343160 0.344850 0.347174 + 0.347647 0.349490 0.371918 0.458321 0.461914 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000302 + Step Taken. Stepsize is 0.007978 + + Maximum Tolerance Cnvgd? + Gradient 0.000230 0.000300 YES + Displacement 0.004749 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005964 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2095816685 -0.1530575134 -0.3562364779 + 2 C 0.0292714366 0.3972032177 0.4278269802 + 3 N -1.1518561295 -0.4686692134 0.3390353103 + 4 H 2.0974871929 0.4631379990 -0.2208998964 + 5 H 0.9821148680 -0.1978093440 -1.4217933420 + 6 H 1.4469221747 -1.1622394232 -0.0154839625 + 7 H -0.2068263414 1.4027925832 0.0739661553 + 8 H 0.3204761967 0.4999380382 1.4760286397 + 9 H -1.9492651523 0.0243316461 -0.0344516547 + 10 H -0.9739090610 -1.2572304574 -0.2676340115 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1147924537 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520090 + N ( 3) 2.481814 1.467202 + H ( 4) 1.089215 2.168573 3.426372 + H ( 5) 1.090484 2.164035 2.779877 1.767216 + H ( 6) 1.091279 2.153629 2.713001 1.762749 1.767449 + H ( 7) 2.147546 1.091865 2.113223 2.505944 2.492550 3.053240 + H ( 8) 2.138716 1.092740 2.097312 2.457374 3.053193 2.501265 + H ( 9) 3.180146 2.065755 1.009160 4.074742 3.250700 3.597555 + H ( 10) 2.448404 2.056013 1.010713 3.520700 2.506090 2.435781 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748992 + H ( 9) 2.224410 2.767576 + H ( 10) 2.789414 2.793463 1.627297 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0911467352 3.49E-02 + 2 -134.9337303419 1.34E-02 + 3 -135.0978398520 3.96E-03 + 4 -135.1191718029 2.88E-03 + 5 -135.1489793736 2.76E-04 + 6 -135.1492514574 6.07E-05 + 7 -135.1492667537 1.07E-05 + 8 -135.1492672545 2.70E-06 + 9 -135.1492672828 8.36E-07 + 10 -135.1492672858 2.21E-07 + 11 -135.1492672860 3.11E-08 + 12 -135.1492672860 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 26.71 s + SCF energy in the final basis set = -135.1492672860 + Total energy in the final basis set = -135.1492672860 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.323 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.795 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.932 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.490 4.642 4.733 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.553 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.496 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.053 1.087 1.096 + 1.124 1.137 1.155 1.164 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.323 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.795 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.932 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.490 4.642 4.733 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.553 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345807 0.000000 + 2 C -0.092405 0.000000 + 3 N -0.422353 0.000000 + 4 H 0.106181 0.000000 + 5 H 0.106866 0.000000 + 6 H 0.113496 0.000000 + 7 H 0.094340 0.000000 + 8 H 0.094051 0.000000 + 9 H 0.173191 0.000000 + 10 H 0.172440 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2600 Y 0.4491 Z -1.2382 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -20.4091 XY -0.9055 YY -20.3047 + XZ 2.3358 YZ 1.2827 ZZ -22.3092 + Octopole Moments (Debye-Ang^2) + XXX -8.4761 XXY 3.9719 XYY -1.8438 + YYY 2.9917 XXZ -4.7571 XYZ -1.9265 + YYZ -3.3530 XZZ 0.0333 YZZ 2.4180 + ZZZ -6.9985 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7701 XXXY -7.8044 XXYY -37.2802 + XYYY -6.2757 YYYY -55.7246 XXXZ 22.2096 + XXYZ 0.8069 XYYZ 7.8142 YYYZ -2.9222 + XXZZ -41.3063 XYZZ -3.3772 YYZZ -20.7534 + XZZZ 18.6546 YZZZ -2.5469 ZZZZ -55.8268 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000946 0.0003278 -0.0003852 0.0000120 0.0000421 -0.0000164 + 2 -0.0000724 -0.0002363 0.0006259 -0.0000433 -0.0000493 -0.0000303 + 3 -0.0000336 -0.0005469 -0.0006015 0.0000911 0.0000525 0.0000830 + 7 8 9 10 + 1 -0.0002296 -0.0000814 -0.0000144 0.0002506 + 2 0.0001380 0.0000474 0.0000419 -0.0004216 + 3 0.0005084 -0.0000634 -0.0000973 0.0006078 + Max gradient component = 6.259E-04 + RMS gradient = 2.810E-04 + Gradient time: CPU 6.14 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2095816685 -0.1530575134 -0.3562364779 + 2 C 0.0292714366 0.3972032177 0.4278269802 + 3 N -1.1518561295 -0.4686692134 0.3390353103 + 4 H 2.0974871929 0.4631379990 -0.2208998964 + 5 H 0.9821148680 -0.1978093440 -1.4217933420 + 6 H 1.4469221747 -1.1622394232 -0.0154839625 + 7 H -0.2068263414 1.4027925832 0.0739661553 + 8 H 0.3204761967 0.4999380382 1.4760286397 + 9 H -1.9492651523 0.0243316461 -0.0344516547 + 10 H -0.9739090610 -1.2572304574 -0.2676340115 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149267286 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014395 0.035948 0.050493 0.078380 0.082775 0.083811 + 0.104486 0.134945 0.156470 0.159834 0.159999 0.161338 + 0.165896 0.232211 0.325803 0.342914 0.344807 0.347058 + 0.347631 0.349233 0.360703 0.457592 0.461489 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002458 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.001369 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002520 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897859 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1168193298 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519901 + N ( 3) 2.481589 1.467237 + H ( 4) 1.089221 2.168589 3.426320 + H ( 5) 1.090505 2.164088 2.779827 1.767089 + H ( 6) 1.091269 2.153277 2.712516 1.762742 1.767416 + H ( 7) 2.147745 1.091905 2.113635 2.506073 2.493402 3.053241 + H ( 8) 2.138473 1.092840 2.097398 2.457377 3.053199 2.500657 + H ( 9) 3.180189 2.065785 1.009145 4.074908 3.251150 3.597342 + H ( 10) 2.448074 2.055942 1.010698 3.520449 2.505557 2.435529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748677 + H ( 9) 2.224968 2.767534 + H ( 10) 2.789684 2.793619 1.627254 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.47E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912844501 3.49E-02 + 2 -134.9337225811 1.34E-02 + 3 -135.0978295580 3.96E-03 + 4 -135.1191682444 2.88E-03 + 5 -135.1489797235 2.76E-04 + 6 -135.1492516256 6.08E-05 + 7 -135.1492669321 1.07E-05 + 8 -135.1492674333 2.71E-06 + 9 -135.1492674616 8.36E-07 + 10 -135.1492674646 2.21E-07 + 11 -135.1492674649 3.11E-08 + 12 -135.1492674648 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 26.32 s + SCF energy in the final basis set = -135.1492674648 + Total energy in the final basis set = -135.1492674648 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345814 0.000000 + 2 C -0.092368 0.000000 + 3 N -0.422315 0.000000 + 4 H 0.106181 0.000000 + 5 H 0.106844 0.000000 + 6 H 0.113520 0.000000 + 7 H 0.094338 0.000000 + 8 H 0.093996 0.000000 + 9 H 0.173184 0.000000 + 10 H 0.172434 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2596 Y 0.4497 Z -1.2380 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -20.4066 XY -0.9056 YY -20.3061 + XZ 2.3337 YZ 1.2846 ZZ -22.3092 + Octopole Moments (Debye-Ang^2) + XXX -8.4801 XXY 3.9723 XYY -1.8418 + YYY 2.9977 XXZ -4.7535 XYZ -1.9282 + YYZ -3.3521 XZZ 0.0327 YZZ 2.4173 + ZZZ -6.9963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7337 XXXY -7.8055 XXYY -37.2818 + XYYY -6.2813 YYYY -55.7367 XXXZ 22.1939 + XXYZ 0.8064 XYYZ 7.8143 YYYZ -2.9198 + XXZZ -41.2975 XYZZ -3.3784 YYZZ -20.7532 + XZZZ 18.6476 YZZZ -2.5473 ZZZZ -55.8217 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0003538 -0.0004115 0.0000214 0.0000617 -0.0000294 + 2 -0.0000447 -0.0002985 0.0005784 -0.0000457 -0.0000529 -0.0000227 + 3 0.0000424 -0.0007121 -0.0006015 0.0000716 0.0000412 0.0000900 + 7 8 9 10 + 1 -0.0002014 -0.0000609 -0.0000023 0.0002525 + 2 0.0001851 0.0000793 0.0000317 -0.0004101 + 3 0.0005716 -0.0000254 -0.0000957 0.0006178 + Max gradient component = 7.121E-04 + RMS gradient = 2.973E-04 + Gradient time: CPU 6.05 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897859 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149267465 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 120.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014081 0.024584 0.057470 0.078544 0.082568 0.083806 + 0.098007 0.134949 0.158055 0.159780 0.160535 0.161741 + 0.165992 0.230222 0.322822 0.340241 0.344808 0.347025 + 0.347629 0.349716 0.379792 0.458603 0.461567 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001629 + + Maximum Tolerance Cnvgd? + Gradient 0.000026 0.000300 YES + Displacement 0.001015 0.001200 YES + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519901 + N ( 3) 2.481589 1.467237 + H ( 4) 1.089221 2.168589 3.426320 + H ( 5) 1.090505 2.164088 2.779827 1.767089 + H ( 6) 1.091269 2.153277 2.712516 1.762742 1.767416 + H ( 7) 2.147745 1.091905 2.113635 2.506073 2.493402 3.053241 + H ( 8) 2.138473 1.092840 2.097398 2.457377 3.053199 2.500657 + H ( 9) 3.180189 2.065785 1.009145 4.074908 3.251150 3.597342 + H ( 10) 2.448074 2.055942 1.010698 3.520449 2.505557 2.435529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748677 + H ( 9) 2.224968 2.767534 + H ( 10) 2.789684 2.793619 1.627254 + + Final energy is -135.149267464839 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897859 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.091905 +H 1 1.092840 2 106.337268 +N 1 1.467237 2 110.505526 3 -118.333002 0 +H 4 1.009145 1 111.728599 2 -0.361675 0 +H 4 1.010698 1 110.787623 2 -119.999992 0 +C 1 1.519901 2 109.545649 3 117.373641 0 +H 7 1.089221 1 111.365909 2 -60.906981 0 +H 7 1.090505 1 110.926226 2 59.829432 0 +H 7 1.091269 1 110.019700 2 179.523588 0 +$end + +PES scan, value: 120.0000 energy: -135.1492674648 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519901 + N ( 3) 2.481589 1.467237 + H ( 4) 1.089221 2.168589 3.426320 + H ( 5) 1.090505 2.164088 2.779827 1.767089 + H ( 6) 1.091269 2.153277 2.712516 1.762742 1.767416 + H ( 7) 2.147745 1.091905 2.113635 2.506073 2.493402 3.053241 + H ( 8) 2.138473 1.092840 2.097398 2.457377 3.053199 2.500657 + H ( 9) 3.180189 2.065785 1.009145 4.074908 3.251150 3.597342 + H ( 10) 2.448074 2.055942 1.010698 3.520449 2.505557 2.435529 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748677 + H ( 9) 2.224968 2.767534 + H ( 10) 2.789684 2.793619 1.627254 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0912844508 3.49E-02 + 2 -134.9337225817 1.34E-02 + 3 -135.0978295586 3.96E-03 + 4 -135.1191682451 2.88E-03 + 5 -135.1489797242 2.76E-04 + 6 -135.1492516263 6.08E-05 + 7 -135.1492669327 1.07E-05 + 8 -135.1492674340 2.71E-06 + 9 -135.1492674623 8.36E-07 + 10 -135.1492674653 2.21E-07 + 11 -135.1492674655 3.11E-08 + 12 -135.1492674655 4.22E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.03 s wall 24.19 s + SCF energy in the final basis set = -135.1492674655 + Total energy in the final basis set = -135.1492674655 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.526 -0.981 -0.825 -0.693 -0.562 -0.515 + -0.502 -0.444 -0.421 -0.407 -0.298 + -- Virtual -- + 0.068 0.102 0.108 0.132 0.149 0.156 0.168 0.231 + 0.251 0.290 0.310 0.355 0.364 0.381 0.452 0.464 + 0.474 0.478 0.497 0.505 0.519 0.535 0.561 0.569 + 0.597 0.614 0.628 0.657 0.717 0.807 0.829 0.873 + 0.908 0.970 1.009 1.017 1.040 1.052 1.086 1.096 + 1.124 1.137 1.155 1.165 1.208 1.234 1.259 1.289 + 1.300 1.323 1.361 1.390 1.400 1.433 1.466 1.529 + 1.542 1.564 1.608 1.633 1.696 1.761 1.842 1.856 + 2.215 2.293 2.322 2.330 2.423 2.441 2.488 2.565 + 2.582 2.628 2.648 2.714 2.793 2.796 2.823 2.843 + 2.882 2.910 2.944 2.992 3.009 3.065 3.081 3.090 + 3.100 3.112 3.128 3.162 3.216 3.237 3.288 3.299 + 3.320 3.334 3.367 3.405 3.421 3.425 3.470 3.484 + 3.510 3.525 3.546 3.586 3.642 3.663 3.701 3.738 + 3.760 3.777 3.804 3.846 3.865 3.881 3.914 3.931 + 3.975 3.985 4.006 4.023 4.038 4.061 4.077 4.110 + 4.183 4.208 4.214 4.238 4.259 4.294 4.313 4.356 + 4.417 4.464 4.491 4.642 4.732 4.737 4.784 4.798 + 4.826 4.844 4.859 4.954 4.968 5.026 5.161 5.183 + 5.206 5.277 5.286 5.304 5.320 5.370 5.384 5.461 + 5.480 5.554 5.649 5.740 5.777 5.799 5.854 5.895 + 5.943 6.086 6.168 6.730 11.804 12.945 13.497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.345814 0.000000 + 2 C -0.092368 0.000000 + 3 N -0.422315 0.000000 + 4 H 0.106181 0.000000 + 5 H 0.106844 0.000000 + 6 H 0.113520 0.000000 + 7 H 0.094338 0.000000 + 8 H 0.093996 0.000000 + 9 H 0.173184 0.000000 + 10 H 0.172434 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2596 Y 0.4497 Z -1.2380 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -20.4066 XY -0.9056 YY -20.3061 + XZ 2.3337 YZ 1.2846 ZZ -22.3092 + Octopole Moments (Debye-Ang^2) + XXX -8.4801 XXY 3.9723 XYY -1.8418 + YYY 2.9977 XXZ -4.7535 XYZ -1.9282 + YYZ -3.3521 XZZ 0.0327 YZZ 2.4173 + ZZZ -6.9963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -156.7337 XXXY -7.8055 XXYY -37.2818 + XYYY -6.2813 YYYY -55.7367 XXXZ 22.1939 + XXYZ 0.8064 XYYZ 7.8143 YYYZ -2.9198 + XXZZ -41.2975 XYZZ -3.3784 YYZZ -20.7532 + XZZZ 18.6476 YZZZ -2.5473 ZZZZ -55.8217 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0003538 -0.0004115 0.0000214 0.0000617 -0.0000294 + 2 -0.0000447 -0.0002985 0.0005784 -0.0000457 -0.0000529 -0.0000227 + 3 0.0000424 -0.0007121 -0.0006015 0.0000716 0.0000412 0.0000900 + 7 8 9 10 + 1 -0.0002014 -0.0000609 -0.0000023 0.0002525 + 2 0.0001851 0.0000793 0.0000317 -0.0004101 + 3 0.0005716 -0.0000254 -0.0000957 0.0006178 + Max gradient component = 7.121E-04 + RMS gradient = 2.973E-04 + Gradient time: CPU 6.09 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2094611923 -0.1530269678 -0.3561975893 + 2 C 0.0292413604 0.3972651164 0.4276124873 + 3 N -1.1517579681 -0.4688519072 0.3389159921 + 4 H 2.0974564426 0.4631191532 -0.2211774131 + 5 H 0.9822634441 -0.1982582720 -1.4218135453 + 6 H 1.4466897860 -1.1620735077 -0.0149994132 + 7 H -0.2067414659 1.4031651531 0.0744366944 + 8 H 0.3205713845 0.4999746727 1.4758855779 + 9 H -1.9494099103 0.0241015816 -0.0340734777 + 10 H -0.9737774124 -1.2570174896 -0.2682315726 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149267466 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 120.000 130.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056004 0.071408 0.079830 0.082703 + 0.083774 0.102688 0.135043 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219122 0.303761 0.344865 0.345934 + 0.346664 0.347543 0.349028 0.360729 0.458559 0.461160 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01592018 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01412351 + Step Taken. Stepsize is 0.171941 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171940 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.222383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2279277089 -0.1530610442 -0.3678091056 + 2 C 0.0375440117 0.3963153569 0.4011282172 + 3 N -1.1589631510 -0.4492223254 0.3230335406 + 4 H 2.1165293222 0.4574706535 -0.2127725754 + 5 H 1.0182412153 -0.1880206354 -1.4373983336 + 6 H 1.4546001999 -1.1661751279 -0.0315071339 + 7 H -0.2341363136 1.4146265048 0.1156562001 + 8 H 0.3037360716 0.4942413274 1.4565298852 + 9 H -1.9653722532 0.0368078669 -0.0400590125 + 10 H -0.9961099587 -1.2945850438 -0.2064439416 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9160508942 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519899 + N ( 3) 2.502443 1.467195 + H ( 4) 1.089219 2.168593 3.440644 + H ( 5) 1.090510 2.164115 2.812039 1.767089 + H ( 6) 1.091274 2.153276 2.733209 1.762735 1.767406 + H ( 7) 2.197502 1.091908 2.090991 2.559227 2.559083 3.087722 + H ( 8) 2.145074 1.092850 2.077120 2.464577 3.057911 2.509128 + H ( 9) 3.215686 2.082202 1.009137 4.107153 3.302280 3.625390 + H ( 10) 2.505087 2.072855 1.010696 3.571871 2.607172 2.460299 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.712997 + H ( 9) 2.218064 2.756425 + H ( 10) 2.832698 2.766764 1.655222 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000004 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2586 shell pairs + There are 17758 function pairs ( 22242 Cartesian) + Smallest overlap matrix eigenvalue = 6.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0844087284 3.48E-02 + 2 -134.9328587132 1.34E-02 + 3 -135.0966612689 3.96E-03 + 4 -135.1179226912 2.88E-03 + 5 -135.1477486702 2.73E-04 + 6 -135.1480146926 6.00E-05 + 7 -135.1480296853 1.04E-05 + 8 -135.1480301562 2.80E-06 + 9 -135.1480301862 8.40E-07 + 10 -135.1480301893 2.10E-07 + 11 -135.1480301895 3.13E-08 + 12 -135.1480301895 4.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 24.93 s + SCF energy in the final basis set = -135.1480301895 + Total energy in the final basis set = -135.1480301895 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.563 -0.511 + -0.501 -0.445 -0.423 -0.408 -0.292 + -- Virtual -- + 0.069 0.102 0.107 0.132 0.149 0.157 0.167 0.232 + 0.253 0.291 0.307 0.355 0.362 0.380 0.457 0.467 + 0.471 0.482 0.497 0.507 0.522 0.534 0.564 0.571 + 0.595 0.612 0.626 0.658 0.723 0.805 0.819 0.870 + 0.910 0.976 1.006 1.024 1.034 1.050 1.088 1.096 + 1.119 1.134 1.147 1.169 1.203 1.230 1.268 1.291 + 1.300 1.326 1.360 1.391 1.405 1.428 1.466 1.523 + 1.546 1.564 1.608 1.631 1.699 1.754 1.838 1.860 + 2.211 2.287 2.318 2.331 2.413 2.430 2.508 2.559 + 2.576 2.636 2.652 2.705 2.787 2.795 2.819 2.847 + 2.878 2.908 2.950 2.991 2.998 3.061 3.068 3.091 + 3.097 3.116 3.141 3.152 3.216 3.245 3.284 3.291 + 3.318 3.351 3.370 3.397 3.418 3.429 3.473 3.491 + 3.512 3.517 3.538 3.570 3.648 3.680 3.702 3.733 + 3.751 3.770 3.795 3.842 3.852 3.883 3.919 3.945 + 3.978 3.985 4.015 4.034 4.037 4.055 4.086 4.103 + 4.177 4.211 4.216 4.240 4.249 4.291 4.313 4.367 + 4.392 4.458 4.483 4.642 4.707 4.735 4.778 4.790 + 4.830 4.836 4.878 4.943 5.003 5.030 5.154 5.161 + 5.173 5.262 5.280 5.299 5.309 5.370 5.376 5.450 + 5.487 5.534 5.665 5.761 5.776 5.795 5.862 5.898 + 5.962 6.112 6.156 6.702 11.806 12.916 13.476 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.527 -0.978 -0.825 -0.694 -0.563 -0.511 + -0.501 -0.445 -0.423 -0.408 -0.292 + -- Virtual -- + 0.069 0.102 0.107 0.132 0.149 0.157 0.167 0.232 + 0.253 0.291 0.307 0.355 0.362 0.380 0.457 0.467 + 0.471 0.482 0.497 0.507 0.522 0.534 0.564 0.571 + 0.595 0.612 0.626 0.658 0.723 0.805 0.819 0.870 + 0.910 0.976 1.006 1.024 1.034 1.050 1.088 1.096 + 1.119 1.134 1.147 1.169 1.203 1.230 1.268 1.291 + 1.300 1.326 1.360 1.391 1.405 1.428 1.466 1.523 + 1.546 1.564 1.608 1.631 1.699 1.754 1.838 1.860 + 2.211 2.287 2.318 2.331 2.413 2.430 2.508 2.559 + 2.576 2.636 2.652 2.705 2.787 2.795 2.819 2.847 + 2.878 2.908 2.950 2.991 2.998 3.061 3.068 3.091 + 3.097 3.116 3.141 3.152 3.216 3.245 3.284 3.291 + 3.318 3.351 3.370 3.397 3.418 3.429 3.473 3.491 + 3.512 3.517 3.538 3.570 3.648 3.680 3.702 3.733 + 3.751 3.770 3.795 3.842 3.852 3.883 3.919 3.945 + 3.978 3.985 4.015 4.034 4.037 4.055 4.086 4.103 + 4.177 4.211 4.216 4.240 4.249 4.291 4.313 4.367 + 4.392 4.458 4.483 4.642 4.707 4.735 4.778 4.790 + 4.830 4.836 4.878 4.943 5.003 5.030 5.154 5.161 + 5.173 5.262 5.280 5.299 5.309 5.370 5.376 5.450 + 5.487 5.534 5.665 5.761 5.776 5.795 5.862 5.898 + 5.962 6.112 6.156 6.702 11.806 12.916 13.476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342894 0.000000 + 2 C -0.092704 0.000000 + 3 N -0.436109 0.000000 + 4 H 0.106367 0.000000 + 5 H 0.108325 0.000000 + 6 H 0.112350 0.000000 + 7 H 0.095028 0.000000 + 8 H 0.094193 0.000000 + 9 H 0.178367 0.000000 + 10 H 0.177076 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2263 Y 0.3401 Z -1.1470 + Tot 1.2176 + Quadrupole Moments (Debye-Ang) + XX -20.2506 XY -0.8346 YY -19.9677 + XZ 2.1708 YZ 1.1715 ZZ -22.4674 + Octopole Moments (Debye-Ang^2) + XXX -8.9555 XXY 3.7120 XYY -2.3470 + YYY 2.2722 XXZ -4.4612 XYZ -1.7595 + YYZ -2.7664 XZZ -0.0242 YZZ 2.3190 + ZZZ -6.3858 + Hexadecapole Moments (Debye-Ang^3) + XXXX -158.7234 XXXY -7.2622 XXYY -37.2399 + XYYY -5.5105 YYYY -54.3696 XXXZ 22.5410 + XXYZ 0.5691 XYYZ 7.6543 YYYZ -3.0404 + XXZZ -41.9026 XYZZ -3.2575 YYZZ -20.5660 + XZZZ 18.7658 YZZZ -2.8154 ZZZZ -55.2810 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032262 0.0074245 -0.0017768 0.0002189 -0.0001778 0.0005109 + 2 -0.0029558 -0.0011901 0.0020427 -0.0001389 0.0002443 -0.0003581 + 3 0.0021712 -0.0105689 -0.0015625 -0.0001746 0.0001138 -0.0002667 + 7 8 9 10 + 1 -0.0042829 -0.0041261 -0.0025526 0.0015356 + 2 0.0004379 0.0021127 0.0019809 -0.0021758 + 3 0.0071443 -0.0007625 0.0023424 0.0015634 + Max gradient component = 1.057E-02 + RMS gradient = 3.264E-03 + Gradient time: CPU 6.04 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2279277089 -0.1530610442 -0.3678091056 + 2 C 0.0375440117 0.3963153569 0.4011282172 + 3 N -1.1589631510 -0.4492223254 0.3230335406 + 4 H 2.1165293222 0.4574706535 -0.2127725754 + 5 H 1.0182412153 -0.1880206354 -1.4373983336 + 6 H 1.4546001999 -1.1661751279 -0.0315071339 + 7 H -0.2341363136 1.4146265048 0.1156562001 + 8 H 0.3037360716 0.4942413274 1.4565298852 + 9 H -1.9653722532 0.0368078669 -0.0400590125 + 10 H -0.9961099587 -1.2945850438 -0.2064439416 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148030189 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 129.851 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.969461 0.045000 0.062477 0.073189 0.081614 0.082891 + 0.083796 0.124504 0.138989 0.160000 0.162730 0.225565 + 0.310040 0.345769 0.346408 0.347048 0.347547 0.349035 + 0.361599 0.458990 0.464367 1.035648 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00001695 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073506 + Step Taken. Stepsize is 0.076725 + + Maximum Tolerance Cnvgd? + Gradient 0.004814 0.000300 NO + Displacement 0.034503 0.001200 NO + Energy change 0.001237 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.092984 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2168214594 -0.1498022346 -0.3668244500 + 2 C 0.0355568479 0.3980528048 0.4102211480 + 3 N -1.1570073660 -0.4501079538 0.3208294356 + 4 H 2.1075301463 0.4577473504 -0.2126946266 + 5 H 1.0032702041 -0.1817977405 -1.4357869867 + 6 H 1.4397369545 -1.1641846719 -0.0328294327 + 7 H -0.2164835237 1.4184200825 0.1127885920 + 8 H 0.3151955928 0.4918726295 1.4640785580 + 9 H -1.9545523916 0.0297561996 -0.0650412142 + 10 H -0.9860710706 -1.3015589332 -0.1943832828 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0561781560 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.516355 + N ( 3) 2.489601 1.466144 + H ( 4) 1.089144 2.164408 3.430168 + H ( 5) 1.090554 2.163433 2.797229 1.767587 + H ( 6) 1.090970 2.146765 2.716259 1.763225 1.767449 + H ( 7) 2.178007 1.092309 2.102204 2.535719 2.539012 3.071501 + H ( 8) 2.139365 1.094356 2.088475 2.454627 3.055568 2.499570 + H ( 9) 3.190756 2.078954 1.007593 4.087235 3.266866 3.598296 + H ( 10) 2.491790 2.073150 1.009768 3.558913 2.598543 2.435060 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.722544 + H ( 9) 2.231792 2.775521 + H ( 10) 2.843397 2.767704 1.651389 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000005 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2588 shell pairs + There are 17768 function pairs ( 22252 Cartesian) + Smallest overlap matrix eigenvalue = 6.80E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0917180129 3.49E-02 + 2 -134.9337977936 1.34E-02 + 3 -135.0971330572 3.97E-03 + 4 -135.1184251797 2.88E-03 + 5 -135.1482906342 2.70E-04 + 6 -135.1485511429 6.02E-05 + 7 -135.1485662157 1.03E-05 + 8 -135.1485666771 2.75E-06 + 9 -135.1485667063 8.28E-07 + 10 -135.1485667093 2.10E-07 + 11 -135.1485667095 3.16E-08 + 12 -135.1485667095 4.57E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 26.03 s + SCF energy in the final basis set = -135.1485667095 + Total energy in the final basis set = -135.1485667095 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.564 -0.511 + -0.502 -0.446 -0.423 -0.407 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.131 0.150 0.158 0.167 0.232 + 0.252 0.291 0.308 0.356 0.362 0.380 0.456 0.466 + 0.472 0.481 0.498 0.506 0.522 0.535 0.563 0.572 + 0.596 0.614 0.625 0.658 0.724 0.807 0.824 0.871 + 0.907 0.976 1.005 1.023 1.033 1.050 1.092 1.098 + 1.124 1.137 1.150 1.169 1.204 1.230 1.263 1.291 + 1.299 1.325 1.361 1.388 1.404 1.429 1.468 1.524 + 1.547 1.563 1.608 1.630 1.700 1.755 1.842 1.859 + 2.215 2.292 2.324 2.335 2.419 2.434 2.506 2.562 + 2.576 2.635 2.648 2.706 2.789 2.795 2.821 2.847 + 2.878 2.911 2.948 2.992 3.001 3.064 3.070 3.092 + 3.099 3.116 3.134 3.153 3.215 3.243 3.283 3.293 + 3.320 3.347 3.371 3.399 3.419 3.432 3.472 3.490 + 3.513 3.523 3.539 3.573 3.651 3.680 3.704 3.739 + 3.755 3.776 3.799 3.844 3.858 3.882 3.921 3.942 + 3.978 3.983 4.012 4.034 4.037 4.054 4.086 4.107 + 4.181 4.214 4.218 4.243 4.250 4.295 4.312 4.367 + 4.397 4.461 4.485 4.643 4.718 4.734 4.780 4.792 + 4.830 4.838 4.870 4.943 4.988 5.023 5.152 5.170 + 5.178 5.270 5.279 5.305 5.310 5.373 5.384 5.456 + 5.491 5.538 5.668 5.758 5.782 5.798 5.859 5.900 + 5.965 6.113 6.156 6.707 11.814 12.946 13.506 + + Beta MOs + -- Occupied -- +-14.713 -10.555 -10.526 -0.979 -0.825 -0.693 -0.564 -0.511 + -0.502 -0.446 -0.423 -0.407 -0.293 + -- Virtual -- + 0.069 0.102 0.107 0.131 0.150 0.158 0.167 0.232 + 0.252 0.291 0.308 0.356 0.362 0.380 0.456 0.466 + 0.472 0.481 0.498 0.506 0.522 0.535 0.563 0.572 + 0.596 0.614 0.625 0.658 0.724 0.807 0.824 0.871 + 0.907 0.976 1.005 1.023 1.033 1.050 1.092 1.098 + 1.124 1.137 1.150 1.169 1.204 1.230 1.263 1.291 + 1.299 1.325 1.361 1.388 1.404 1.429 1.468 1.524 + 1.547 1.563 1.608 1.630 1.700 1.755 1.842 1.859 + 2.215 2.292 2.324 2.335 2.419 2.434 2.506 2.562 + 2.576 2.635 2.648 2.706 2.789 2.795 2.821 2.847 + 2.878 2.911 2.948 2.992 3.001 3.064 3.070 3.092 + 3.099 3.116 3.134 3.153 3.215 3.243 3.283 3.293 + 3.320 3.347 3.371 3.399 3.419 3.432 3.472 3.490 + 3.513 3.523 3.539 3.573 3.651 3.680 3.704 3.739 + 3.755 3.776 3.799 3.844 3.858 3.882 3.921 3.942 + 3.978 3.983 4.012 4.034 4.037 4.054 4.086 4.107 + 4.181 4.214 4.218 4.243 4.250 4.295 4.312 4.367 + 4.397 4.461 4.485 4.643 4.718 4.734 4.780 4.792 + 4.830 4.838 4.870 4.943 4.988 5.023 5.152 5.170 + 5.178 5.270 5.279 5.305 5.310 5.373 5.384 5.456 + 5.491 5.538 5.668 5.758 5.782 5.798 5.859 5.900 + 5.965 6.113 6.156 6.707 11.814 12.946 13.506 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342314 0.000000 + 2 C -0.091483 0.000000 + 3 N -0.435501 0.000000 + 4 H 0.105283 0.000000 + 5 H 0.108288 0.000000 + 6 H 0.110854 0.000000 + 7 H 0.096058 0.000000 + 8 H 0.092989 0.000000 + 9 H 0.178446 0.000000 + 10 H 0.177379 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2386 Y 0.3285 Z -1.1535 + Tot 1.2228 + Quadrupole Moments (Debye-Ang) + XX -20.3831 XY -0.7784 YY -19.9277 + XZ 2.2532 YZ 1.1144 ZZ -22.4463 + Octopole Moments (Debye-Ang^2) + XXX -8.7065 XXY 3.6769 XYY -2.3089 + YYY 2.1703 XXZ -4.6266 XYZ -1.7090 + YYZ -2.7901 XZZ 0.0379 YZZ 2.2923 + ZZZ -6.4581 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.8437 XXXY -7.4044 XXYY -37.0543 + XYYY -5.5771 YYYY -54.3127 XXXZ 22.6067 + XXYZ 0.5344 XYYZ 7.5315 YYYZ -3.1561 + XXZZ -41.6215 XYZZ -3.3074 YYZZ -20.6270 + XZZZ 18.5412 YZZZ -2.8741 ZZZZ -55.4762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005790 0.0055437 -0.0013516 -0.0002079 0.0000116 -0.0001191 + 2 -0.0017499 -0.0010076 -0.0001174 0.0000445 0.0001262 0.0000046 + 3 0.0021907 -0.0081175 -0.0033947 0.0000147 -0.0000225 0.0000379 + 7 8 9 10 + 1 -0.0018925 -0.0021343 -0.0010812 0.0006523 + 2 0.0011126 0.0019810 0.0011904 -0.0015843 + 3 0.0051771 0.0000152 0.0023848 0.0017142 + Max gradient component = 8.117E-03 + RMS gradient = 2.405E-03 + Gradient time: CPU 6.03 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2168214594 -0.1498022346 -0.3668244500 + 2 C 0.0355568479 0.3980528048 0.4102211480 + 3 N -1.1570073660 -0.4501079538 0.3208294356 + 4 H 2.1075301463 0.4577473504 -0.2126946266 + 5 H 1.0032702041 -0.1817977405 -1.4357869867 + 6 H 1.4397369545 -1.1641846719 -0.0328294327 + 7 H -0.2164835237 1.4184200825 0.1127885920 + 8 H 0.3151955928 0.4918726295 1.4640785580 + 9 H -1.9545523916 0.0297561996 -0.0650412142 + 10 H -0.9860710706 -1.3015589332 -0.1943832828 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148566709 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.956114 0.030591 0.045006 0.070000 0.078781 0.082737 + 0.083803 0.107383 0.134857 0.159933 0.160000 0.166428 + 0.236612 0.331570 0.345555 0.346455 0.347496 0.348532 + 0.350878 0.373044 0.458516 0.469268 1.055842 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000004 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00084405 + Step Taken. Stepsize is 0.160197 + + Maximum Tolerance Cnvgd? + Gradient 0.002483 0.000300 NO + Displacement 0.080493 0.001200 NO + Energy change -0.000537 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161269 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2032410325 -0.1450811558 -0.3656432191 + 2 C 0.0290777915 0.3963982130 0.4305685784 + 3 N -1.1610482897 -0.4441205104 0.3254707443 + 4 H 2.0978304187 0.4591370795 -0.2174839552 + 5 H 0.9778577403 -0.1700944433 -1.4321716516 + 6 H 1.4310307008 -1.1622597933 -0.0428395837 + 7 H -0.1966115181 1.4133696659 0.1028865905 + 8 H 0.3275458418 0.4813597513 1.4809031955 + 9 H -1.9338418678 0.0249811495 -0.1175468886 + 10 H -0.9710849968 -1.3052924236 -0.1637860699 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1933520587 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518490 + N ( 3) 2.481316 1.460793 + H ( 4) 1.089643 2.168789 3.425050 + H ( 5) 1.090370 2.165848 2.781963 1.767975 + H ( 6) 1.091212 2.149186 2.714820 1.761832 1.766353 + H ( 7) 2.146596 1.092036 2.104745 2.505526 2.498628 3.050299 + H ( 8) 2.137523 1.095219 2.099393 2.453349 3.055046 2.498191 + H ( 9) 3.151470 2.071578 1.006743 4.056213 3.200670 3.568962 + H ( 10) 2.472758 2.061391 1.008502 3.540387 2.587635 2.409408 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744223 + H ( 9) 2.234767 2.806635 + H ( 10) 2.839374 2.753828 1.642762 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000007 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0991839170 3.50E-02 + 2 -134.9345033417 1.34E-02 + 3 -135.0976529511 3.96E-03 + 4 -135.1190397590 2.88E-03 + 5 -135.1488209664 2.68E-04 + 6 -135.1490771339 6.00E-05 + 7 -135.1490921563 1.00E-05 + 8 -135.1490926003 2.68E-06 + 9 -135.1490926280 8.18E-07 + 10 -135.1490926310 2.11E-07 + 11 -135.1490926311 3.27E-08 + 12 -135.1490926311 4.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 25.68 s + SCF energy in the final basis set = -135.1490926311 + Total energy in the final basis set = -135.1490926311 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.512 + -0.503 -0.447 -0.422 -0.405 -0.295 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.167 0.231 + 0.253 0.291 0.310 0.356 0.363 0.380 0.454 0.465 + 0.473 0.478 0.500 0.505 0.522 0.535 0.561 0.574 + 0.596 0.618 0.621 0.657 0.726 0.807 0.829 0.871 + 0.903 0.977 1.003 1.021 1.031 1.053 1.093 1.106 + 1.127 1.141 1.152 1.168 1.207 1.231 1.256 1.288 + 1.298 1.323 1.362 1.385 1.405 1.431 1.471 1.523 + 1.547 1.561 1.609 1.631 1.699 1.757 1.848 1.855 + 2.220 2.295 2.328 2.344 2.423 2.439 2.500 2.564 + 2.572 2.632 2.645 2.705 2.791 2.794 2.823 2.849 + 2.878 2.916 2.943 2.991 3.007 3.071 3.074 3.093 + 3.099 3.119 3.124 3.158 3.211 3.238 3.279 3.295 + 3.321 3.345 3.373 3.403 3.421 3.437 3.471 3.485 + 3.514 3.528 3.541 3.578 3.653 3.675 3.713 3.745 + 3.756 3.778 3.804 3.842 3.861 3.884 3.922 3.938 + 3.974 3.984 4.006 4.029 4.034 4.058 4.087 4.110 + 4.183 4.215 4.225 4.244 4.245 4.300 4.312 4.363 + 4.408 4.463 4.484 4.649 4.724 4.741 4.783 4.792 + 4.824 4.842 4.862 4.945 4.974 5.021 5.161 5.170 + 5.191 5.275 5.278 5.308 5.317 5.372 5.392 5.461 + 5.489 5.546 5.670 5.758 5.790 5.802 5.850 5.903 + 5.965 6.106 6.166 6.717 11.829 12.995 13.509 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.981 -0.825 -0.693 -0.565 -0.512 + -0.503 -0.447 -0.422 -0.405 -0.295 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.167 0.231 + 0.253 0.291 0.310 0.356 0.363 0.380 0.454 0.465 + 0.473 0.478 0.500 0.505 0.522 0.535 0.561 0.574 + 0.596 0.618 0.621 0.657 0.726 0.807 0.829 0.871 + 0.903 0.977 1.003 1.021 1.031 1.053 1.093 1.106 + 1.127 1.141 1.152 1.168 1.207 1.231 1.256 1.288 + 1.298 1.323 1.362 1.385 1.405 1.431 1.471 1.523 + 1.547 1.561 1.609 1.631 1.699 1.757 1.848 1.855 + 2.220 2.295 2.328 2.344 2.423 2.439 2.500 2.564 + 2.572 2.632 2.645 2.705 2.791 2.794 2.823 2.849 + 2.878 2.916 2.943 2.991 3.007 3.071 3.074 3.093 + 3.099 3.119 3.124 3.158 3.211 3.238 3.279 3.295 + 3.321 3.345 3.373 3.403 3.421 3.437 3.471 3.485 + 3.514 3.528 3.541 3.578 3.653 3.675 3.713 3.745 + 3.756 3.778 3.804 3.842 3.861 3.884 3.922 3.938 + 3.974 3.984 4.006 4.029 4.034 4.058 4.087 4.110 + 4.183 4.215 4.225 4.244 4.245 4.300 4.312 4.363 + 4.408 4.463 4.484 4.649 4.724 4.741 4.783 4.792 + 4.824 4.842 4.862 4.945 4.974 5.021 5.161 5.170 + 5.191 5.275 5.278 5.308 5.317 5.372 5.392 5.461 + 5.489 5.546 5.670 5.758 5.790 5.802 5.850 5.903 + 5.965 6.106 6.166 6.717 11.829 12.995 13.509 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342414 0.000000 + 2 C -0.091634 0.000000 + 3 N -0.430502 0.000000 + 4 H 0.104202 0.000000 + 5 H 0.108287 0.000000 + 6 H 0.108512 0.000000 + 7 H 0.097208 0.000000 + 8 H 0.092357 0.000000 + 9 H 0.177853 0.000000 + 10 H 0.176131 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.2827 Y 0.3002 Z -1.1869 + Tot 1.2565 + Quadrupole Moments (Debye-Ang) + XX -20.6535 XY -0.7223 YY -19.9053 + XZ 2.4416 YZ 0.9773 ZZ -22.4004 + Octopole Moments (Debye-Ang^2) + XXX -7.9078 XXY 3.6388 XYY -2.2113 + YYY 1.9656 XXZ -5.1049 XYZ -1.6062 + YYZ -2.8741 XZZ 0.1653 YZZ 2.2323 + ZZZ -6.7241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -157.9072 XXXY -7.5445 XXYY -36.8497 + XYYY -5.5519 YYYY -53.9086 XXXZ 23.2574 + XXYZ 0.4863 XYYZ 7.3885 YYYZ -3.3970 + XXZZ -41.5001 XYZZ -3.3136 YYZZ -20.7115 + XZZZ 18.5742 YZZZ -2.9194 ZZZZ -56.1356 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011518 -0.0008698 0.0010020 0.0000076 0.0003057 -0.0003548 + 2 0.0002226 -0.0020094 -0.0003367 -0.0000261 -0.0000989 0.0002573 + 3 0.0007571 -0.0016811 -0.0046921 0.0000526 -0.0000281 0.0002246 + 7 8 9 10 + 1 0.0006352 0.0003170 -0.0000995 0.0002084 + 2 0.0007313 0.0008451 0.0002188 0.0001961 + 3 0.0006948 0.0007854 0.0024176 0.0014692 + Max gradient component = 4.692E-03 + RMS gradient = 1.212E-03 + Gradient time: CPU 6.02 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2032410325 -0.1450811558 -0.3656432191 + 2 C 0.0290777915 0.3963982130 0.4305685784 + 3 N -1.1610482897 -0.4441205104 0.3254707443 + 4 H 2.0978304187 0.4591370795 -0.2174839552 + 5 H 0.9778577403 -0.1700944433 -1.4321716516 + 6 H 1.4310307008 -1.1622597933 -0.0428395837 + 7 H -0.1966115181 1.4133696659 0.1028865905 + 8 H 0.3275458418 0.4813597513 1.4809031955 + 9 H -1.9338418678 0.0249811495 -0.1175468886 + 10 H -0.9710849968 -1.3052924236 -0.1637860699 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149092631 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939121 0.018710 0.045003 0.072095 0.080112 0.082948 + 0.083819 0.117061 0.135218 0.159969 0.160000 0.162151 + 0.166782 0.238426 0.333064 0.345756 0.346549 0.347553 + 0.349020 0.362770 0.372013 0.459706 0.475226 1.085251 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000102 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00022601 + Step Taken. Stepsize is 0.099756 + + Maximum Tolerance Cnvgd? + Gradient 0.001768 0.000300 NO + Displacement 0.050852 0.001200 NO + Energy change -0.000526 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.097356 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1990589178 -0.1440522396 -0.3651727876 + 2 C 0.0272696597 0.3952052892 0.4419627802 + 3 N -1.1662675475 -0.4404219015 0.3334133411 + 4 H 2.0940091963 0.4610147609 -0.2220098086 + 5 H 0.9627896243 -0.1638259421 -1.4294667300 + 6 H 1.4336080778 -1.1630032575 -0.0512654208 + 7 H -0.1922100817 1.4081676619 0.1001678692 + 8 H 0.3310183502 0.4765531359 1.4897909098 + 9 H -1.9162355222 0.0255669647 -0.1518494172 + 10 H -0.9690438216 -1.3068069392 -0.1452129956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1704148331 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521630 + N ( 3) 2.484075 1.461023 + H ( 4) 1.089742 2.171774 3.427898 + H ( 5) 1.090383 2.165632 2.777973 1.768625 + H ( 6) 1.091702 2.156172 2.725703 1.761453 1.766200 + H ( 7) 2.135780 1.091370 2.102493 2.495535 2.478905 3.045839 + H ( 8) 2.139985 1.093995 2.102360 2.457364 3.054715 2.505734 + H ( 9) 3.127193 2.065541 1.007511 4.034427 3.155465 3.555878 + H ( 10) 2.470030 2.057732 1.009259 3.537426 2.586058 2.408784 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752919 + H ( 9) 2.224266 2.819312 + H ( 10) 2.834567 2.746593 1.634759 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17778 function pairs ( 22264 Cartesian) + Smallest overlap matrix eigenvalue = 6.72E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0964877960 3.50E-02 + 2 -134.9341990821 1.34E-02 + 3 -135.0977971058 3.96E-03 + 4 -135.1192600797 2.88E-03 + 5 -135.1489849644 2.71E-04 + 6 -135.1492483889 5.99E-05 + 7 -135.1492634008 9.97E-06 + 8 -135.1492638425 2.68E-06 + 9 -135.1492638704 8.24E-07 + 10 -135.1492638734 2.13E-07 + 11 -135.1492638736 3.34E-08 + 12 -135.1492638736 4.70E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.46 s wall 25.85 s + SCF energy in the final basis set = -135.1492638736 + Total energy in the final basis set = -135.1492638736 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.693 -0.565 -0.512 + -0.502 -0.448 -0.422 -0.404 -0.297 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.166 0.230 + 0.253 0.291 0.310 0.356 0.364 0.379 0.451 0.464 + 0.474 0.477 0.500 0.504 0.521 0.535 0.560 0.576 + 0.596 0.617 0.621 0.656 0.726 0.805 0.831 0.870 + 0.900 0.978 1.002 1.018 1.031 1.053 1.092 1.111 + 1.127 1.140 1.153 1.168 1.208 1.231 1.254 1.285 + 1.300 1.323 1.362 1.385 1.404 1.430 1.471 1.522 + 1.545 1.562 1.609 1.632 1.696 1.758 1.848 1.854 + 2.221 2.294 2.328 2.350 2.421 2.440 2.496 2.558 + 2.572 2.631 2.645 2.704 2.790 2.795 2.824 2.848 + 2.879 2.917 2.941 2.989 3.008 3.075 3.078 3.094 + 3.098 3.118 3.123 3.160 3.209 3.235 3.276 3.295 + 3.319 3.345 3.374 3.405 3.422 3.435 3.470 3.481 + 3.514 3.526 3.538 3.582 3.648 3.673 3.717 3.745 + 3.756 3.775 3.804 3.840 3.860 3.884 3.924 3.938 + 3.971 3.984 4.003 4.026 4.030 4.060 4.086 4.111 + 4.180 4.213 4.225 4.237 4.244 4.303 4.310 4.358 + 4.416 4.462 4.481 4.655 4.722 4.744 4.783 4.797 + 4.821 4.842 4.863 4.945 4.972 5.024 5.161 5.172 + 5.199 5.273 5.280 5.307 5.321 5.369 5.391 5.460 + 5.486 5.550 5.664 5.754 5.789 5.802 5.842 5.900 + 5.957 6.094 6.167 6.724 11.831 12.979 13.495 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.525 -0.982 -0.825 -0.693 -0.565 -0.512 + -0.502 -0.448 -0.422 -0.404 -0.297 + -- Virtual -- + 0.068 0.103 0.107 0.130 0.150 0.159 0.166 0.230 + 0.253 0.291 0.310 0.356 0.364 0.379 0.451 0.464 + 0.474 0.477 0.500 0.504 0.521 0.535 0.560 0.576 + 0.596 0.617 0.621 0.656 0.726 0.805 0.831 0.870 + 0.900 0.978 1.002 1.018 1.031 1.053 1.092 1.111 + 1.127 1.140 1.153 1.168 1.208 1.231 1.254 1.285 + 1.300 1.323 1.362 1.385 1.404 1.430 1.471 1.522 + 1.545 1.562 1.609 1.632 1.696 1.758 1.848 1.854 + 2.221 2.294 2.328 2.350 2.421 2.440 2.496 2.558 + 2.572 2.631 2.645 2.704 2.790 2.795 2.824 2.848 + 2.879 2.917 2.941 2.989 3.008 3.075 3.078 3.094 + 3.098 3.118 3.123 3.160 3.209 3.235 3.276 3.295 + 3.319 3.345 3.374 3.405 3.422 3.435 3.470 3.481 + 3.514 3.526 3.538 3.582 3.648 3.673 3.717 3.745 + 3.756 3.775 3.804 3.840 3.860 3.884 3.924 3.938 + 3.971 3.984 4.003 4.026 4.030 4.060 4.086 4.111 + 4.180 4.213 4.225 4.237 4.244 4.303 4.310 4.358 + 4.416 4.462 4.481 4.655 4.722 4.744 4.783 4.797 + 4.821 4.842 4.863 4.945 4.972 5.024 5.161 5.172 + 5.199 5.273 5.280 5.307 5.321 5.369 5.391 5.460 + 5.486 5.550 5.664 5.754 5.789 5.802 5.842 5.900 + 5.957 6.094 6.167 6.724 11.831 12.979 13.495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.342215 0.000000 + 2 C -0.094089 0.000000 + 3 N -0.425895 0.000000 + 4 H 0.103823 0.000000 + 5 H 0.107977 0.000000 + 6 H 0.107953 0.000000 + 7 H 0.098122 0.000000 + 8 H 0.093746 0.000000 + 9 H 0.176104 0.000000 + 10 H 0.174474 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3315 Y 0.2891 Z -1.2189 + Tot 1.2958 + Quadrupole Moments (Debye-Ang) + XX -20.8627 XY -0.7077 YY -19.8916 + XZ 2.5808 YZ 0.9111 ZZ -22.3700 + Octopole Moments (Debye-Ang^2) + XXX -7.2265 XXY 3.6192 XYY -2.1583 + YYY 1.8848 XXZ -5.4558 XYZ -1.5550 + YYZ -2.9311 XZZ 0.2285 YZZ 2.2209 + ZZZ -6.9358 + Hexadecapole Moments (Debye-Ang^3) + XXXX -159.0417 XXXY -7.6214 XXYY -36.7777 + XYYY -5.5407 YYYY -53.6900 XXXZ 23.8903 + XXYZ 0.4786 XYYZ 7.3567 YYYZ -3.4946 + XXZZ -41.5997 XYZZ -3.3081 YYZZ -20.7675 + XZZZ 18.8068 YZZZ -2.9004 ZZZZ -56.6131 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007779 -0.0030284 0.0020462 0.0000512 0.0001431 -0.0000799 + 2 0.0005818 -0.0009131 -0.0005516 -0.0001029 -0.0001103 0.0000345 + 3 -0.0001173 0.0018795 -0.0037682 0.0001410 -0.0000103 0.0001134 + 7 8 9 10 + 1 0.0011535 0.0008342 -0.0001611 -0.0001808 + 2 0.0000527 0.0002843 0.0002092 0.0005153 + 3 -0.0012123 0.0004411 0.0019270 0.0006061 + Max gradient component = 3.768E-03 + RMS gradient = 1.176E-03 + Gradient time: CPU 5.99 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1990589178 -0.1440522396 -0.3651727876 + 2 C 0.0272696597 0.3952052892 0.4419627802 + 3 N -1.1662675475 -0.4404219015 0.3334133411 + 4 H 2.0940091963 0.4610147609 -0.2220098086 + 5 H 0.9627896243 -0.1638259421 -1.4294667300 + 6 H 1.4336080778 -1.1630032575 -0.0512654208 + 7 H -0.1922100817 1.4081676619 0.1001678692 + 8 H 0.3310183502 0.4765531359 1.4897909098 + 9 H -1.9162355222 0.0255669647 -0.1518494172 + 10 H -0.9690438216 -1.3068069392 -0.1452129956 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149263874 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009485 0.045000 0.074163 0.081906 0.082803 0.083796 + 0.118650 0.135322 0.159713 0.160000 0.160000 0.161802 + 0.166629 0.236784 0.329660 0.345690 0.346461 0.347469 + 0.348263 0.349801 0.378005 0.458329 0.468166 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00025201 + Step Taken. Stepsize is 0.142369 + + Maximum Tolerance Cnvgd? + Gradient 0.001575 0.000300 NO + Displacement 0.069341 0.001200 NO + Energy change -0.000171 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.130208 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1947589361 -0.1439327471 -0.3652278367 + 2 C 0.0269788146 0.3938790202 0.4545716559 + 3 N -1.1750602855 -0.4357539756 0.3488930582 + 4 H 2.0897480056 0.4630085353 -0.2299460576 + 5 H 0.9440788509 -0.1571877690 -1.4264012681 + 6 H 1.4362741536 -1.1646198932 -0.0616045192 + 7 H -0.1916233795 1.4019860651 0.1010469065 + 8 H 0.3325610425 0.4711160268 1.5000012125 + 9 H -1.8869959738 0.0250381263 -0.1977134298 + 10 H -0.9667233115 -1.3051358559 -0.1232619812 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1020563512 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524803 + N ( 3) 2.492222 1.464362 + H ( 4) 1.089809 2.174479 3.435375 + H ( 5) 1.090461 2.163979 2.778492 1.768815 + H ( 6) 1.091934 2.163671 2.742047 1.761971 1.766309 + H ( 7) 2.128223 1.090434 2.099015 2.489155 2.460476 3.043677 + H ( 8) 2.144936 1.091911 2.102471 2.465865 3.054922 2.516431 + H ( 9) 3.090926 2.055436 1.008940 4.000919 3.091580 3.532412 + H ( 10) 2.465552 2.051338 1.011019 3.532667 2.582077 2.407892 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.760216 + H ( 9) 2.204435 2.829780 + H ( 10) 2.824819 2.734629 1.619200 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.71E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0907758035 3.49E-02 + 2 -134.9333535484 1.34E-02 + 3 -135.0978822445 3.97E-03 + 4 -135.1194788880 2.87E-03 + 5 -135.1491081185 2.79E-04 + 6 -135.1493881173 5.99E-05 + 7 -135.1494031512 9.99E-06 + 8 -135.1494035982 2.76E-06 + 9 -135.1494036277 8.48E-07 + 10 -135.1494036308 2.15E-07 + 11 -135.1494036310 3.40E-08 + 12 -135.1494036310 4.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.35 s wall 25.85 s + SCF energy in the final basis set = -135.1494036310 + Total energy in the final basis set = -135.1494036310 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.564 -0.511 + -0.501 -0.449 -0.422 -0.404 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.291 0.309 0.355 0.364 0.378 0.446 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.614 0.622 0.655 0.727 0.800 0.831 0.868 + 0.898 0.980 1.000 1.014 1.031 1.054 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.253 1.283 + 1.304 1.322 1.362 1.387 1.401 1.430 1.470 1.519 + 1.540 1.562 1.610 1.636 1.691 1.758 1.844 1.858 + 2.221 2.292 2.324 2.360 2.415 2.441 2.490 2.547 + 2.574 2.632 2.645 2.702 2.787 2.796 2.824 2.844 + 2.878 2.914 2.939 2.988 3.009 3.076 3.085 3.092 + 3.097 3.114 3.128 3.164 3.206 3.231 3.272 3.296 + 3.318 3.347 3.378 3.407 3.423 3.429 3.470 3.474 + 3.514 3.521 3.534 3.589 3.635 3.672 3.718 3.745 + 3.757 3.770 3.804 3.837 3.858 3.881 3.929 3.939 + 3.969 3.982 4.000 4.018 4.028 4.063 4.081 4.116 + 4.173 4.211 4.222 4.228 4.242 4.304 4.312 4.351 + 4.427 4.459 4.479 4.662 4.718 4.745 4.783 4.806 + 4.818 4.845 4.867 4.947 4.974 5.031 5.149 5.183 + 5.210 5.271 5.283 5.306 5.322 5.365 5.386 5.457 + 5.481 5.561 5.648 5.747 5.784 5.801 5.834 5.897 + 5.938 6.077 6.168 6.738 11.826 12.924 13.478 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.564 -0.511 + -0.501 -0.449 -0.422 -0.404 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.291 0.309 0.355 0.364 0.378 0.446 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.614 0.622 0.655 0.727 0.800 0.831 0.868 + 0.898 0.980 1.000 1.014 1.031 1.054 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.253 1.283 + 1.304 1.322 1.362 1.387 1.401 1.430 1.470 1.519 + 1.540 1.562 1.610 1.636 1.691 1.758 1.844 1.858 + 2.221 2.292 2.324 2.360 2.415 2.441 2.490 2.547 + 2.574 2.632 2.645 2.702 2.787 2.796 2.824 2.844 + 2.878 2.914 2.939 2.988 3.009 3.076 3.085 3.092 + 3.097 3.114 3.128 3.164 3.206 3.231 3.272 3.296 + 3.318 3.347 3.378 3.407 3.423 3.429 3.470 3.474 + 3.514 3.521 3.534 3.589 3.635 3.672 3.718 3.745 + 3.757 3.770 3.804 3.837 3.858 3.881 3.929 3.939 + 3.969 3.982 4.000 4.018 4.028 4.063 4.081 4.116 + 4.173 4.211 4.222 4.228 4.242 4.304 4.312 4.351 + 4.427 4.459 4.479 4.662 4.718 4.745 4.783 4.806 + 4.818 4.845 4.867 4.947 4.974 5.031 5.149 5.183 + 5.210 5.271 5.283 5.306 5.322 5.365 5.386 5.457 + 5.481 5.561 5.648 5.747 5.784 5.801 5.834 5.897 + 5.938 6.077 6.168 6.738 11.826 12.924 13.478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341843 0.000000 + 2 C -0.098850 0.000000 + 3 N -0.417626 0.000000 + 4 H 0.103707 0.000000 + 5 H 0.107441 0.000000 + 6 H 0.107853 0.000000 + 7 H 0.099244 0.000000 + 8 H 0.096547 0.000000 + 9 H 0.172569 0.000000 + 10 H 0.170958 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4200 Y 0.2798 Z -1.2734 + Tot 1.3697 + Quadrupole Moments (Debye-Ang) + XX -21.1806 XY -0.7005 YY -19.8926 + XZ 2.7681 YZ 0.8440 ZZ -22.3209 + Octopole Moments (Debye-Ang^2) + XXX -6.1269 XXY 3.6037 XYY -2.0600 + YYY 1.8467 XXZ -5.9462 XYZ -1.5075 + YYZ -3.0101 XZZ 0.3071 YZZ 2.2175 + ZZZ -7.2584 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.0304 XXXY -7.6843 XXYY -36.7280 + XYYY -5.5895 YYYY -53.4929 XXXZ 24.8277 + XXYZ 0.4833 XYYZ 7.3644 YYYZ -3.5633 + XXZZ -41.7770 XYZZ -3.3033 YYZZ -20.8469 + XZZZ 19.2657 YZZZ -2.8332 ZZZZ -57.3117 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001406 -0.0035887 0.0016246 0.0000672 -0.0001440 0.0001413 + 2 0.0004841 0.0006875 -0.0008100 -0.0000969 -0.0000042 -0.0001306 + 3 -0.0008778 0.0046609 -0.0005741 0.0001895 0.0000525 -0.0000787 + 7 8 9 10 + 1 0.0011577 0.0006666 0.0004614 -0.0005267 + 2 -0.0008847 -0.0003312 0.0000217 0.0010643 + 3 -0.0028980 -0.0001380 0.0007535 -0.0010898 + Max gradient component = 4.661E-03 + RMS gradient = 1.346E-03 + Gradient time: CPU 6.02 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1947589361 -0.1439327471 -0.3652278367 + 2 C 0.0269788146 0.3938790202 0.4545716559 + 3 N -1.1750602855 -0.4357539756 0.3488930582 + 4 H 2.0897480056 0.4630085353 -0.2299460576 + 5 H 0.9440788509 -0.1571877690 -1.4264012681 + 6 H 1.4362741536 -1.1646198932 -0.0616045192 + 7 H -0.1916233795 1.4019860651 0.1010469065 + 8 H 0.3325610425 0.4711160268 1.5000012125 + 9 H -1.8869959738 0.0250381263 -0.1977134298 + 10 H -0.9667233115 -1.3051358559 -0.1232619812 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149403631 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011355 0.045001 0.071729 0.079378 0.082677 0.083796 + 0.107174 0.135172 0.159987 0.159999 0.160728 0.163322 + 0.166321 0.233188 0.327598 0.343045 0.345874 0.347044 + 0.347590 0.349150 0.381529 0.456665 0.465751 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005493 + Step Taken. Stepsize is 0.024903 + + Maximum Tolerance Cnvgd? + Gradient 0.001264 0.000300 NO + Displacement 0.014163 0.001200 NO + Energy change -0.000140 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016786 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1959823657 -0.1446290061 -0.3656515230 + 2 C 0.0286564158 0.3945112070 0.4525215581 + 3 N -1.1760099844 -0.4363282747 0.3521862960 + 4 H 2.0908514544 0.4625153086 -0.2310753005 + 5 H 0.9464942487 -0.1588308916 -1.4271482742 + 6 H 1.4361722985 -1.1649393352 -0.0603282847 + 7 H -0.1950255477 1.4035394196 0.1046070071 + 8 H 0.3317231888 0.4717537804 1.4985007486 + 9 H -1.8874822331 0.0240071211 -0.1971785324 + 10 H -0.9673653534 -1.3032017962 -0.1260759545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0584601771 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524050 + N ( 3) 2.495341 1.466827 + H ( 4) 1.089737 2.173609 3.438095 + H ( 5) 1.090514 2.163740 2.783534 1.768111 + H ( 6) 1.091763 2.162407 2.743089 1.762489 1.766419 + H ( 7) 2.133746 1.090512 2.099700 2.494683 2.467862 3.047145 + H ( 8) 2.145212 1.091736 2.100455 2.466992 3.055324 2.515655 + H ( 9) 3.092665 2.056932 1.009903 4.002571 3.094782 3.532563 + H ( 10) 2.465717 2.051600 1.011799 3.532913 2.581711 2.408409 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757449 + H ( 9) 2.204222 2.828547 + H ( 10) 2.824212 2.734474 1.616525 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.73E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0877682981 3.49E-02 + 2 -134.9330217642 1.34E-02 + 3 -135.0978373180 3.97E-03 + 4 -135.1194774709 2.87E-03 + 5 -135.1491417561 2.82E-04 + 6 -135.1494273977 6.00E-05 + 7 -135.1494424876 1.01E-05 + 8 -135.1494429416 2.81E-06 + 9 -135.1494429722 8.58E-07 + 10 -135.1494429754 2.15E-07 + 11 -135.1494429756 3.39E-08 + 12 -135.1494429756 4.96E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.32 s wall 25.55 s + SCF energy in the final basis set = -135.1494429756 + Total energy in the final basis set = -135.1494429756 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.563 -0.511 + -0.501 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.377 0.445 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.799 0.830 0.867 + 0.898 0.980 1.000 1.015 1.031 1.053 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.254 1.283 + 1.304 1.322 1.362 1.387 1.400 1.430 1.469 1.519 + 1.539 1.561 1.610 1.637 1.690 1.757 1.845 1.859 + 2.221 2.291 2.322 2.359 2.413 2.440 2.489 2.546 + 2.574 2.633 2.644 2.701 2.787 2.795 2.824 2.842 + 2.878 2.913 2.939 2.989 3.008 3.075 3.085 3.091 + 3.097 3.114 3.129 3.164 3.206 3.231 3.272 3.296 + 3.317 3.347 3.379 3.407 3.421 3.428 3.469 3.473 + 3.513 3.520 3.533 3.588 3.633 3.671 3.716 3.744 + 3.757 3.770 3.802 3.838 3.856 3.879 3.929 3.938 + 3.969 3.981 4.000 4.018 4.029 4.063 4.079 4.118 + 4.172 4.211 4.222 4.224 4.242 4.302 4.312 4.349 + 4.428 4.459 4.477 4.662 4.718 4.744 4.783 4.805 + 4.819 4.845 4.870 4.948 4.975 5.032 5.148 5.183 + 5.209 5.271 5.283 5.305 5.318 5.364 5.384 5.456 + 5.480 5.562 5.642 5.744 5.781 5.800 5.835 5.894 + 5.934 6.073 6.165 6.739 11.816 12.896 13.477 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.983 -0.825 -0.693 -0.563 -0.511 + -0.501 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.377 0.445 0.463 + 0.473 0.477 0.500 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.799 0.830 0.867 + 0.898 0.980 1.000 1.015 1.031 1.053 1.090 1.117 + 1.126 1.138 1.154 1.168 1.207 1.232 1.254 1.283 + 1.304 1.322 1.362 1.387 1.400 1.430 1.469 1.519 + 1.539 1.561 1.610 1.637 1.690 1.757 1.845 1.859 + 2.221 2.291 2.322 2.359 2.413 2.440 2.489 2.546 + 2.574 2.633 2.644 2.701 2.787 2.795 2.824 2.842 + 2.878 2.913 2.939 2.989 3.008 3.075 3.085 3.091 + 3.097 3.114 3.129 3.164 3.206 3.231 3.272 3.296 + 3.317 3.347 3.379 3.407 3.421 3.428 3.469 3.473 + 3.513 3.520 3.533 3.588 3.633 3.671 3.716 3.744 + 3.757 3.770 3.802 3.838 3.856 3.879 3.929 3.938 + 3.969 3.981 4.000 4.018 4.029 4.063 4.079 4.118 + 4.172 4.211 4.222 4.224 4.242 4.302 4.312 4.349 + 4.428 4.459 4.477 4.662 4.718 4.744 4.783 4.805 + 4.819 4.845 4.870 4.948 4.975 5.032 5.148 5.183 + 5.209 5.271 5.283 5.305 5.318 5.364 5.384 5.456 + 5.480 5.562 5.642 5.744 5.781 5.800 5.835 5.894 + 5.934 6.073 6.165 6.739 11.816 12.896 13.477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341754 0.000000 + 2 C -0.099560 0.000000 + 3 N -0.416713 0.000000 + 4 H 0.103947 0.000000 + 5 H 0.107383 0.000000 + 6 H 0.108304 0.000000 + 7 H 0.099243 0.000000 + 8 H 0.097077 0.000000 + 9 H 0.171912 0.000000 + 10 H 0.170161 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4307 Y 0.2859 Z -1.2833 + Tot 1.3835 + Quadrupole Moments (Debye-Ang) + XX -21.1827 XY -0.7118 YY -19.9036 + XZ 2.7745 YZ 0.8630 ZZ -22.3266 + Octopole Moments (Debye-Ang^2) + XXX -6.0842 XXY 3.6125 XYY -2.0459 + YYY 1.8970 XXZ -5.9744 XYZ -1.5267 + YYZ -3.0148 XZZ 0.3157 YZZ 2.2290 + ZZZ -7.2933 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2784 XXXY -7.6789 XXYY -36.7841 + XYYY -5.6454 YYYY -53.5743 XXXZ 24.9161 + XXYZ 0.4994 XYYZ 7.4022 YYYZ -3.5172 + XXZZ -41.8339 XYZZ -3.3158 YYZZ -20.8582 + XZZZ 19.3577 YZZZ -2.8002 ZZZZ -57.3408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003909 -0.0019060 0.0010861 0.0000224 -0.0001253 0.0000879 + 2 0.0001385 0.0009417 -0.0009138 -0.0000564 0.0000512 -0.0001091 + 3 -0.0005037 0.0033854 0.0008140 0.0001140 0.0000440 -0.0001017 + 7 8 9 10 + 1 0.0007085 0.0002441 0.0000422 -0.0005507 + 2 -0.0007172 -0.0002407 0.0000227 0.0008830 + 3 -0.0022677 -0.0001674 0.0002221 -0.0015390 + Max gradient component = 3.385E-03 + RMS gradient = 9.825E-04 + Gradient time: CPU 6.12 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1959823657 -0.1446290061 -0.3656515230 + 2 C 0.0286564158 0.3945112070 0.4525215581 + 3 N -1.1760099844 -0.4363282747 0.3521862960 + 4 H 2.0908514544 0.4625153086 -0.2310753005 + 5 H 0.9464942487 -0.1588308916 -1.4271482742 + 6 H 1.4361722985 -1.1649393352 -0.0603282847 + 7 H -0.1950255477 1.4035394196 0.1046070071 + 8 H 0.3317231888 0.4717537804 1.4985007486 + 9 H -1.8874822331 0.0240071211 -0.1971785324 + 10 H -0.9673653534 -1.3032017962 -0.1260759545 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149442976 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011476 0.043719 0.045050 0.077895 0.082740 0.083816 + 0.100949 0.134893 0.159911 0.160018 0.160461 0.162724 + 0.166146 0.234257 0.332302 0.345813 0.345929 0.347494 + 0.348913 0.349768 0.367161 0.456896 0.468663 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002235 + Step Taken. Stepsize is 0.021679 + + Maximum Tolerance Cnvgd? + Gradient 0.000585 0.000300 NO + Displacement 0.012321 0.001200 NO + Energy change -0.000039 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018476 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0541557256 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522535 + N ( 3) 2.495781 1.468212 + H ( 4) 1.089707 2.172274 3.438592 + H ( 5) 1.090571 2.163803 2.786914 1.767316 + H ( 6) 1.091544 2.159653 2.740402 1.762816 1.766453 + H ( 7) 2.138446 1.090644 2.100608 2.499471 2.475927 3.049357 + H ( 8) 2.144813 1.091975 2.098604 2.467135 3.055970 2.513134 + H ( 9) 3.093028 2.056850 1.010341 4.003046 3.098651 3.530601 + H ( 10) 2.462858 2.050779 1.012221 3.530311 2.578992 2.404861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754545 + H ( 9) 2.203675 2.825918 + H ( 10) 2.823547 2.734105 1.615226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 6.74E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0875225373 3.49E-02 + 2 -134.9328846631 1.34E-02 + 3 -135.0977867144 3.97E-03 + 4 -135.1194627719 2.88E-03 + 5 -135.1491509787 2.83E-04 + 6 -135.1494387253 6.02E-05 + 7 -135.1494538777 1.02E-05 + 8 -135.1494543374 2.85E-06 + 9 -135.1494543687 8.63E-07 + 10 -135.1494543720 2.15E-07 + 11 -135.1494543721 3.38E-08 + 12 -135.1494543722 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 25.43 s + SCF energy in the final basis set = -135.1494543722 + Total energy in the final basis set = -135.1494543722 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341714 0.000000 + 2 C -0.099908 0.000000 + 3 N -0.415905 0.000000 + 4 H 0.104095 0.000000 + 5 H 0.107387 0.000000 + 6 H 0.108614 0.000000 + 7 H 0.099151 0.000000 + 8 H 0.097168 0.000000 + 9 H 0.171477 0.000000 + 10 H 0.169635 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4364 Y 0.2932 Z -1.2901 + Tot 1.3931 + Quadrupole Moments (Debye-Ang) + XX -21.1767 XY -0.7275 YY -19.9155 + XZ 2.7688 YZ 0.8835 ZZ -22.3315 + Octopole Moments (Debye-Ang^2) + XXX -6.0787 XXY 3.6338 XYY -2.0306 + YYY 1.9521 XXZ -5.9722 XYZ -1.5467 + YYZ -3.0147 XZZ 0.3202 YZZ 2.2391 + ZZZ -7.3093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2112 XXXY -7.6868 XXYY -36.8138 + XYYY -5.6980 YYYY -53.6737 XXXZ 24.9157 + XXYZ 0.5109 XYYZ 7.4301 YYYZ -3.4737 + XXZZ -41.8226 XYZZ -3.3285 YYZZ -20.8668 + XZZZ 19.3903 YZZZ -2.7760 ZZZZ -57.3361 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001234 -0.0006127 0.0007429 -0.0000250 -0.0000208 -0.0000267 + 2 -0.0001068 0.0008025 -0.0010346 -0.0000022 0.0000728 -0.0000250 + 3 -0.0000516 0.0017819 0.0016574 0.0000495 0.0000071 -0.0000796 + 7 8 9 10 + 1 0.0003936 -0.0000928 -0.0000371 -0.0004447 + 2 -0.0005153 -0.0001111 0.0000985 0.0008213 + 3 -0.0016097 -0.0000221 -0.0000018 -0.0017311 + Max gradient component = 1.782E-03 + RMS gradient = 7.193E-04 + Gradient time: CPU 6.08 s wall 6.64 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149454372 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 130.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011493 0.042024 0.045198 0.077816 0.082754 0.083809 + 0.104944 0.134745 0.158544 0.160117 0.160690 0.162881 + 0.166142 0.234600 0.331755 0.345821 0.346044 0.347502 + 0.348763 0.349744 0.360329 0.457276 0.469332 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002022 + + Maximum Tolerance Cnvgd? + Gradient 0.000143 0.000300 YES + Displacement 0.001015 0.001200 YES + Energy change -0.000011 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522535 + N ( 3) 2.495781 1.468212 + H ( 4) 1.089707 2.172274 3.438592 + H ( 5) 1.090571 2.163803 2.786914 1.767316 + H ( 6) 1.091544 2.159653 2.740402 1.762816 1.766453 + H ( 7) 2.138446 1.090644 2.100608 2.499471 2.475927 3.049357 + H ( 8) 2.144813 1.091975 2.098604 2.467135 3.055970 2.513134 + H ( 9) 3.093028 2.056850 1.010341 4.003046 3.098651 3.530601 + H ( 10) 2.462858 2.050779 1.012221 3.530311 2.578992 2.404861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754545 + H ( 9) 2.203675 2.825918 + H ( 10) 2.823547 2.734105 1.615226 + + Final energy is -135.149454372151 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090644 +H 1 1.091975 2 107.002777 +N 1 1.468212 2 109.468746 3 -118.254745 0 +H 4 1.010341 1 110.813851 2 -13.013196 0 +H 4 1.012221 1 110.181975 2 -129.999974 0 +C 1 1.522535 2 108.710052 3 117.734603 0 +H 7 1.089707 1 111.445479 2 -61.339439 0 +H 7 1.090571 1 110.713740 2 59.280847 0 +H 7 1.091544 1 110.325078 2 178.898529 0 +$end + +PES scan, value: 130.0000 energy: -135.1494543722 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522535 + N ( 3) 2.495781 1.468212 + H ( 4) 1.089707 2.172274 3.438592 + H ( 5) 1.090571 2.163803 2.786914 1.767316 + H ( 6) 1.091544 2.159653 2.740402 1.762816 1.766453 + H ( 7) 2.138446 1.090644 2.100608 2.499471 2.475927 3.049357 + H ( 8) 2.144813 1.091975 2.098604 2.467135 3.055970 2.513134 + H ( 9) 3.093028 2.056850 1.010341 4.003046 3.098651 3.530601 + H ( 10) 2.462858 2.050779 1.012221 3.530311 2.578992 2.404861 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754545 + H ( 9) 2.203675 2.825918 + H ( 10) 2.823547 2.734105 1.615226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0875225384 3.49E-02 + 2 -134.9328846642 1.34E-02 + 3 -135.0977867155 3.97E-03 + 4 -135.1194627730 2.88E-03 + 5 -135.1491509798 2.83E-04 + 6 -135.1494387264 6.02E-05 + 7 -135.1494538788 1.02E-05 + 8 -135.1494543385 2.85E-06 + 9 -135.1494543698 8.63E-07 + 10 -135.1494543731 2.15E-07 + 11 -135.1494543732 3.38E-08 + 12 -135.1494543733 4.95E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.41 s wall 24.59 s + SCF energy in the final basis set = -135.1494543733 + Total energy in the final basis set = -135.1494543733 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.526 -0.982 -0.825 -0.693 -0.563 -0.511 + -0.500 -0.449 -0.421 -0.404 -0.301 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.149 0.159 0.166 0.229 + 0.253 0.290 0.309 0.355 0.363 0.376 0.445 0.463 + 0.473 0.477 0.501 0.503 0.521 0.534 0.559 0.578 + 0.597 0.613 0.622 0.655 0.726 0.798 0.829 0.868 + 0.898 0.980 1.001 1.015 1.032 1.053 1.090 1.116 + 1.126 1.138 1.153 1.168 1.207 1.233 1.254 1.283 + 1.304 1.322 1.362 1.388 1.399 1.430 1.469 1.520 + 1.538 1.561 1.609 1.638 1.689 1.757 1.846 1.859 + 2.221 2.290 2.321 2.358 2.412 2.440 2.489 2.546 + 2.575 2.634 2.645 2.701 2.787 2.794 2.823 2.841 + 2.877 2.912 2.940 2.990 3.008 3.075 3.084 3.091 + 3.098 3.115 3.129 3.165 3.207 3.231 3.273 3.296 + 3.317 3.347 3.379 3.406 3.420 3.427 3.469 3.473 + 3.511 3.521 3.534 3.588 3.632 3.670 3.714 3.743 + 3.758 3.771 3.801 3.839 3.855 3.879 3.930 3.938 + 3.970 3.980 4.000 4.018 4.029 4.062 4.078 4.118 + 4.172 4.211 4.221 4.223 4.243 4.301 4.313 4.348 + 4.428 4.460 4.476 4.661 4.718 4.743 4.783 4.804 + 4.820 4.845 4.871 4.949 4.977 5.032 5.147 5.184 + 5.209 5.272 5.283 5.305 5.316 5.364 5.382 5.455 + 5.479 5.562 5.638 5.742 5.780 5.800 5.837 5.892 + 5.932 6.070 6.164 6.740 11.810 12.880 13.481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.341714 0.000000 + 2 C -0.099908 0.000000 + 3 N -0.415905 0.000000 + 4 H 0.104095 0.000000 + 5 H 0.107387 0.000000 + 6 H 0.108614 0.000000 + 7 H 0.099151 0.000000 + 8 H 0.097168 0.000000 + 9 H 0.171477 0.000000 + 10 H 0.169635 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4364 Y 0.2932 Z -1.2901 + Tot 1.3931 + Quadrupole Moments (Debye-Ang) + XX -21.1767 XY -0.7275 YY -19.9155 + XZ 2.7688 YZ 0.8835 ZZ -22.3315 + Octopole Moments (Debye-Ang^2) + XXX -6.0787 XXY 3.6338 XYY -2.0306 + YYY 1.9521 XXZ -5.9722 XYZ -1.5467 + YYZ -3.0147 XZZ 0.3202 YZZ 2.2391 + ZZZ -7.3093 + Hexadecapole Moments (Debye-Ang^3) + XXXX -161.2112 XXXY -7.6868 XXYY -36.8138 + XYYY -5.6980 YYYY -53.6737 XXXZ 24.9157 + XXYZ 0.5109 XYYZ 7.4301 YYYZ -3.4737 + XXZZ -41.8226 XYZZ -3.3285 YYZZ -20.8668 + XZZZ 19.3903 YZZZ -2.7760 ZZZZ -57.3361 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001234 -0.0006127 0.0007429 -0.0000250 -0.0000208 -0.0000267 + 2 -0.0001068 0.0008025 -0.0010346 -0.0000022 0.0000728 -0.0000250 + 3 -0.0000516 0.0017819 0.0016574 0.0000495 0.0000071 -0.0000796 + 7 8 9 10 + 1 0.0003936 -0.0000928 -0.0000371 -0.0004447 + 2 -0.0005153 -0.0001111 0.0000985 0.0008213 + 3 -0.0016097 -0.0000221 -0.0000018 -0.0017311 + Max gradient component = 1.782E-03 + RMS gradient = 7.193E-04 + Gradient time: CPU 6.15 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1960252808 -0.1451684506 -0.3660610710 + 2 C 0.0298199609 0.3951665075 0.4500978644 + 3 N -1.1756259565 -0.4375064649 0.3541685658 + 4 H 2.0911801378 0.4615991637 -0.2319238569 + 5 H 0.9489456593 -0.1610875772 -1.4281549512 + 6 H 1.4341225520 -1.1649161229 -0.0580130922 + 7 H -0.1980977048 1.4054535532 0.1082228475 + 8 H 0.3310614113 0.4726248462 1.4968373041 + 9 H -1.8876458210 0.0234894045 -0.1947384194 + 10 H -0.9657886666 -1.3012573267 -0.1300774504 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149454373 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 130.000 140.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.056805 0.071549 0.079794 0.082722 + 0.083603 0.103319 0.135615 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219570 0.301237 0.345854 0.346348 + 0.347383 0.347467 0.348465 0.359551 0.456027 0.459155 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01509732 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01492213 + Step Taken. Stepsize is 0.171959 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171951 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.227810 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2156356188 -0.1449190857 -0.3782336220 + 2 C 0.0383021129 0.3934626876 0.4227946693 + 3 N -1.1807730666 -0.4206143667 0.3373224924 + 4 H 2.1112008761 0.4564853519 -0.2240176891 + 5 H 0.9865952214 -0.1509050144 -1.4444721977 + 6 H 1.4440298417 -1.1682606168 -0.0747603965 + 7 H -0.2258321053 1.4159574036 0.1501502633 + 8 H 0.3146402557 0.4667186437 1.4767976691 + 9 H -1.9057252776 0.0316036574 -0.2017708806 + 10 H -0.9940766239 -1.3311311278 -0.0634525677 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8454480165 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522372 + N ( 3) 2.516109 1.468391 + H ( 4) 1.089728 2.172383 3.452752 + H ( 5) 1.090578 2.163858 2.818691 1.767249 + H ( 6) 1.091553 2.159308 2.760141 1.762724 1.766457 + H ( 7) 2.189373 1.090687 2.078447 2.553882 2.543199 3.084997 + H ( 8) 2.151054 1.092086 2.078948 2.473966 3.060523 2.521113 + H ( 9) 3.131325 2.073708 1.010286 4.039395 3.153274 3.560430 + H ( 10) 2.527650 2.067962 1.012184 3.586656 2.687603 2.443567 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718475 + H ( 9) 2.205068 2.817258 + H ( 10) 2.860476 2.705065 1.645382 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000009 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17749 function pairs ( 22224 Cartesian) + Smallest overlap matrix eigenvalue = 7.30E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0800301181 3.48E-02 + 2 -134.9326534245 1.34E-02 + 3 -135.0972775472 3.98E-03 + 4 -135.1189400431 2.88E-03 + 5 -135.1486822745 2.81E-04 + 6 -135.1489655423 5.95E-05 + 7 -135.1489804531 9.93E-06 + 8 -135.1489808885 2.95E-06 + 9 -135.1489809220 8.58E-07 + 10 -135.1489809254 2.03E-07 + 11 -135.1489809256 3.47E-08 + 12 -135.1489809256 5.60E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.14 s + SCF energy in the final basis set = -135.1489809256 + Total energy in the final basis set = -135.1489809256 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.824 -0.694 -0.564 -0.508 + -0.498 -0.451 -0.423 -0.405 -0.295 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.160 0.166 0.229 + 0.255 0.292 0.306 0.355 0.360 0.374 0.450 0.466 + 0.475 0.478 0.499 0.504 0.524 0.533 0.561 0.582 + 0.594 0.617 0.619 0.656 0.732 0.801 0.817 0.864 + 0.900 0.983 0.994 1.019 1.030 1.048 1.093 1.116 + 1.122 1.136 1.145 1.174 1.205 1.228 1.263 1.283 + 1.302 1.325 1.361 1.383 1.404 1.435 1.465 1.521 + 1.538 1.562 1.608 1.634 1.691 1.748 1.843 1.860 + 2.220 2.285 2.319 2.353 2.403 2.429 2.508 2.543 + 2.566 2.644 2.649 2.692 2.786 2.793 2.819 2.843 + 2.874 2.909 2.942 2.990 2.999 3.065 3.074 3.090 + 3.098 3.118 3.139 3.155 3.208 3.243 3.268 3.289 + 3.314 3.362 3.380 3.395 3.422 3.432 3.457 3.487 + 3.510 3.520 3.528 3.574 3.643 3.682 3.699 3.738 + 3.756 3.768 3.799 3.834 3.839 3.886 3.931 3.950 + 3.972 3.979 4.004 4.023 4.038 4.055 4.087 4.111 + 4.170 4.210 4.212 4.225 4.244 4.300 4.306 4.352 + 4.404 4.445 4.471 4.665 4.718 4.725 4.775 4.788 + 4.823 4.833 4.895 4.937 5.004 5.037 5.146 5.160 + 5.176 5.257 5.269 5.297 5.307 5.368 5.375 5.445 + 5.482 5.537 5.663 5.762 5.774 5.795 5.838 5.894 + 5.964 6.083 6.154 6.710 11.837 12.844 13.453 + + Beta MOs + -- Occupied -- +-14.714 -10.555 -10.526 -0.979 -0.824 -0.694 -0.564 -0.508 + -0.498 -0.451 -0.423 -0.405 -0.295 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.160 0.166 0.229 + 0.255 0.292 0.306 0.355 0.360 0.374 0.450 0.466 + 0.475 0.478 0.499 0.504 0.524 0.533 0.561 0.582 + 0.594 0.617 0.619 0.656 0.732 0.801 0.817 0.864 + 0.900 0.983 0.994 1.019 1.030 1.048 1.093 1.116 + 1.122 1.136 1.145 1.174 1.205 1.228 1.263 1.283 + 1.302 1.325 1.361 1.383 1.404 1.435 1.465 1.521 + 1.538 1.562 1.608 1.634 1.691 1.748 1.843 1.860 + 2.220 2.285 2.319 2.353 2.403 2.429 2.508 2.543 + 2.566 2.644 2.649 2.692 2.786 2.793 2.819 2.843 + 2.874 2.909 2.942 2.990 2.999 3.065 3.074 3.090 + 3.098 3.118 3.139 3.155 3.208 3.243 3.268 3.289 + 3.314 3.362 3.380 3.395 3.422 3.432 3.457 3.487 + 3.510 3.520 3.528 3.574 3.643 3.682 3.699 3.738 + 3.756 3.768 3.799 3.834 3.839 3.886 3.931 3.950 + 3.972 3.979 4.004 4.023 4.038 4.055 4.087 4.111 + 4.170 4.210 4.212 4.225 4.244 4.300 4.306 4.352 + 4.404 4.445 4.471 4.665 4.718 4.725 4.775 4.788 + 4.823 4.833 4.895 4.937 5.004 5.037 5.146 5.160 + 5.176 5.257 5.269 5.297 5.307 5.368 5.375 5.445 + 5.482 5.537 5.663 5.762 5.774 5.795 5.838 5.894 + 5.964 6.083 6.154 6.710 11.837 12.844 13.453 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336913 0.000000 + 2 C -0.101453 0.000000 + 3 N -0.430130 0.000000 + 4 H 0.104003 0.000000 + 5 H 0.107528 0.000000 + 6 H 0.107885 0.000000 + 7 H 0.099687 0.000000 + 8 H 0.098272 0.000000 + 9 H 0.177098 0.000000 + 10 H 0.174023 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.3833 Y 0.1935 Z -1.1897 + Tot 1.2648 + Quadrupole Moments (Debye-Ang) + XX -20.9901 XY -0.6349 YY -19.6270 + XZ 2.6059 YZ 0.7438 ZZ -22.4448 + Octopole Moments (Debye-Ang^2) + XXX -6.6988 XXY 3.3181 XYY -2.5272 + YYY 1.3569 XXZ -5.6746 XYZ -1.3205 + YYZ -2.3676 XZZ 0.1946 YZZ 2.1360 + ZZZ -6.6548 + Hexadecapole Moments (Debye-Ang^3) + XXXX -163.2081 XXXY -7.0549 XXYY -36.7908 + XYYY -5.0270 YYYY -52.4580 XXXZ 25.3172 + XXYZ 0.2111 XYYZ 7.2197 YYYZ -3.6122 + XXZZ -42.3573 XYZZ -3.1779 YYZZ -20.6488 + XZZZ 19.5044 YZZZ -2.9676 ZZZZ -56.7493 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032094 0.0063362 -0.0008263 0.0001782 -0.0003025 0.0005443 + 2 -0.0030700 0.0002721 0.0003601 -0.0001232 0.0003809 -0.0003679 + 3 0.0019839 -0.0079870 -0.0003342 -0.0001972 0.0001138 -0.0004122 + 7 8 9 10 + 1 -0.0036035 -0.0038170 -0.0027665 0.0010478 + 2 -0.0001166 0.0021269 0.0024845 -0.0019468 + 3 0.0050632 -0.0005961 0.0021103 0.0002555 + Max gradient component = 7.987E-03 + RMS gradient = 2.651E-03 + Gradient time: CPU 6.07 s wall 6.51 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2156356188 -0.1449190857 -0.3782336220 + 2 C 0.0383021129 0.3934626876 0.4227946693 + 3 N -1.1807730666 -0.4206143667 0.3373224924 + 4 H 2.1112008761 0.4564853519 -0.2240176891 + 5 H 0.9865952214 -0.1509050144 -1.4444721977 + 6 H 1.4440298417 -1.1682606168 -0.0747603965 + 7 H -0.2258321053 1.4159574036 0.1501502633 + 8 H 0.3146402557 0.4667186437 1.4767976691 + 9 H -1.9057252776 0.0316036574 -0.2017708806 + 10 H -0.9940766239 -1.3311311278 -0.0634525677 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.148980926 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 139.852 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966312 0.045003 0.064512 0.072444 0.081218 0.082926 + 0.083612 0.120814 0.137484 0.159995 0.162315 0.223910 + 0.306190 0.346287 0.346749 0.347467 0.347644 0.348469 + 0.361194 0.456965 0.461938 1.038709 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002237 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00072099 + Step Taken. Stepsize is 0.079113 + + Maximum Tolerance Cnvgd? + Gradient 0.004549 0.000300 NO + Displacement 0.035686 0.001200 NO + Energy change 0.000473 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.094812 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2040957386 -0.1413137989 -0.3773526813 + 2 C 0.0360147148 0.3947954435 0.4314839239 + 3 N -1.1791357105 -0.4213281581 0.3350520259 + 4 H 2.1017941045 0.4569477180 -0.2236412251 + 5 H 0.9723883958 -0.1447743280 -1.4430734768 + 6 H 1.4281173757 -1.1657538690 -0.0755693066 + 7 H -0.2087117439 1.4196382292 0.1476461020 + 8 H 0.3258609583 0.4633907108 1.4837175823 + 9 H -1.8899869176 0.0220599198 -0.2267758086 + 10 H -0.9864400626 -1.3352643344 -0.0511293951 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9985010268 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.518566 + N ( 3) 2.503142 1.466952 + H ( 4) 1.089682 2.168063 3.442093 + H ( 5) 1.090624 2.163769 2.804865 1.767666 + H ( 6) 1.091209 2.151829 2.742362 1.763215 1.766396 + H ( 7) 2.169843 1.091218 2.089498 2.530428 2.524435 3.068108 + H ( 8) 2.144888 1.093578 2.089779 2.463545 3.058426 2.510071 + H ( 9) 3.102050 2.069232 1.008738 4.015402 3.114547 3.527546 + H ( 10) 2.516026 2.066745 1.010716 3.574769 2.681750 2.420624 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727792 + H ( 9) 2.218131 2.833821 + H ( 10) 2.869471 2.704265 1.639993 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17777 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.27E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0885288986 3.49E-02 + 2 -134.9336528495 1.34E-02 + 3 -135.0977744164 3.98E-03 + 4 -135.1194640289 2.88E-03 + 5 -135.1492154368 2.77E-04 + 6 -135.1494911600 5.98E-05 + 7 -135.1495061928 9.81E-06 + 8 -135.1495066196 2.89E-06 + 9 -135.1495066519 8.50E-07 + 10 -135.1495066552 2.02E-07 + 11 -135.1495066554 3.50E-08 + 12 -135.1495066554 5.58E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.40 s + SCF energy in the final basis set = -135.1495066554 + Total energy in the final basis set = -135.1495066554 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.825 -0.694 -0.565 -0.509 + -0.499 -0.451 -0.423 -0.404 -0.296 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.161 0.166 0.229 + 0.255 0.292 0.307 0.356 0.361 0.374 0.448 0.465 + 0.474 0.477 0.502 0.504 0.524 0.534 0.559 0.583 + 0.594 0.615 0.622 0.656 0.733 0.802 0.822 0.865 + 0.897 0.983 0.993 1.017 1.030 1.049 1.093 1.120 + 1.126 1.138 1.151 1.175 1.207 1.227 1.260 1.281 + 1.305 1.324 1.361 1.380 1.404 1.435 1.467 1.521 + 1.538 1.560 1.608 1.634 1.692 1.749 1.849 1.859 + 2.223 2.290 2.321 2.360 2.408 2.432 2.506 2.544 + 2.565 2.643 2.646 2.692 2.787 2.793 2.820 2.844 + 2.874 2.912 2.942 2.991 3.001 3.069 3.076 3.091 + 3.098 3.117 3.135 3.156 3.209 3.241 3.267 3.289 + 3.316 3.360 3.381 3.398 3.423 3.435 3.456 3.487 + 3.512 3.525 3.528 3.578 3.643 3.682 3.706 3.744 + 3.758 3.772 3.805 3.835 3.844 3.885 3.929 3.949 + 3.973 3.978 4.002 4.023 4.034 4.060 4.087 4.114 + 4.172 4.214 4.217 4.226 4.241 4.301 4.309 4.353 + 4.408 4.448 4.475 4.667 4.720 4.727 4.781 4.792 + 4.823 4.839 4.887 4.937 4.992 5.031 5.147 5.160 + 5.187 5.264 5.268 5.304 5.308 5.372 5.382 5.451 + 5.488 5.541 5.669 5.760 5.780 5.798 5.835 5.897 + 5.967 6.086 6.154 6.717 11.850 12.875 13.485 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.980 -0.825 -0.694 -0.565 -0.509 + -0.499 -0.451 -0.423 -0.404 -0.296 + -- Virtual -- + 0.067 0.103 0.107 0.129 0.150 0.161 0.166 0.229 + 0.255 0.292 0.307 0.356 0.361 0.374 0.448 0.465 + 0.474 0.477 0.502 0.504 0.524 0.534 0.559 0.583 + 0.594 0.615 0.622 0.656 0.733 0.802 0.822 0.865 + 0.897 0.983 0.993 1.017 1.030 1.049 1.093 1.120 + 1.126 1.138 1.151 1.175 1.207 1.227 1.260 1.281 + 1.305 1.324 1.361 1.380 1.404 1.435 1.467 1.521 + 1.538 1.560 1.608 1.634 1.692 1.749 1.849 1.859 + 2.223 2.290 2.321 2.360 2.408 2.432 2.506 2.544 + 2.565 2.643 2.646 2.692 2.787 2.793 2.820 2.844 + 2.874 2.912 2.942 2.991 3.001 3.069 3.076 3.091 + 3.098 3.117 3.135 3.156 3.209 3.241 3.267 3.289 + 3.316 3.360 3.381 3.398 3.423 3.435 3.456 3.487 + 3.512 3.525 3.528 3.578 3.643 3.682 3.706 3.744 + 3.758 3.772 3.805 3.835 3.844 3.885 3.929 3.949 + 3.973 3.978 4.002 4.023 4.034 4.060 4.087 4.114 + 4.172 4.214 4.217 4.226 4.241 4.301 4.309 4.353 + 4.408 4.448 4.475 4.667 4.720 4.727 4.781 4.792 + 4.823 4.839 4.887 4.937 4.992 5.031 5.147 5.160 + 5.187 5.264 5.268 5.304 5.308 5.372 5.382 5.451 + 5.488 5.541 5.669 5.760 5.780 5.798 5.835 5.897 + 5.967 6.086 6.154 6.717 11.850 12.875 13.485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336104 0.000000 + 2 C -0.101000 0.000000 + 3 N -0.428781 0.000000 + 4 H 0.102887 0.000000 + 5 H 0.107430 0.000000 + 6 H 0.106403 0.000000 + 7 H 0.100816 0.000000 + 8 H 0.097509 0.000000 + 9 H 0.176876 0.000000 + 10 H 0.173964 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4022 Y 0.1810 Z -1.1927 + Tot 1.2716 + Quadrupole Moments (Debye-Ang) + XX -21.1465 XY -0.5683 YY -19.6035 + XZ 2.6821 YZ 0.6870 ZZ -22.3935 + Octopole Moments (Debye-Ang^2) + XXX -6.3465 XXY 3.2609 XYY -2.4782 + YYY 1.2763 XXZ -5.8102 XYZ -1.2730 + YYZ -2.3804 XZZ 0.2265 YZZ 2.0947 + ZZZ -6.7123 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.4834 XXXY -7.1602 XXYY -36.5942 + XYYY -5.1120 YYYY -52.4109 XXXZ 25.3149 + XXYZ 0.1901 XYYZ 7.0958 YYYZ -3.7277 + XXZZ -41.9973 XYZZ -3.2178 YYZZ -20.6959 + XZZZ 19.2797 YZZZ -3.0146 ZZZZ -56.9321 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004538 0.0044572 -0.0002746 -0.0002196 -0.0000463 -0.0001357 + 2 -0.0016899 0.0000144 -0.0019376 0.0000500 0.0002414 0.0000204 + 3 0.0020078 -0.0056961 -0.0024284 0.0000089 -0.0000376 -0.0000486 + 7 8 9 10 + 1 -0.0012599 -0.0018247 -0.0013363 0.0001862 + 2 0.0005591 0.0019685 0.0015762 -0.0008024 + 3 0.0031382 0.0001435 0.0023260 0.0005864 + Max gradient component = 5.696E-03 + RMS gradient = 1.816E-03 + Gradient time: CPU 6.05 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2040957386 -0.1413137989 -0.3773526813 + 2 C 0.0360147148 0.3947954435 0.4314839239 + 3 N -1.1791357105 -0.4213281581 0.3350520259 + 4 H 2.1017941045 0.4569477180 -0.2236412251 + 5 H 0.9723883958 -0.1447743280 -1.4430734768 + 6 H 1.4281173757 -1.1657538690 -0.0755693066 + 7 H -0.2087117439 1.4196382292 0.1476461020 + 8 H 0.3258609583 0.4633907108 1.4837175823 + 9 H -1.8899869176 0.0220599198 -0.2267758086 + 10 H -0.9864400626 -1.3352643344 -0.0511293951 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149506655 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955647 0.030324 0.045032 0.071268 0.079103 0.082756 + 0.083620 0.108569 0.135686 0.159887 0.160000 0.165756 + 0.235810 0.330467 0.346193 0.347076 0.347454 0.348211 + 0.351205 0.366937 0.456810 0.468672 1.055080 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00073095 + Step Taken. Stepsize is 0.150645 + + Maximum Tolerance Cnvgd? + Gradient 0.002435 0.000300 NO + Displacement 0.076869 0.001200 NO + Energy change -0.000526 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147550 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1914253990 -0.1366763063 -0.3767158481 + 2 C 0.0293729576 0.3930702426 0.4486641364 + 3 N -1.1840548959 -0.4145096715 0.3395539971 + 4 H 2.0924487297 0.4586895471 -0.2276487653 + 5 H 0.9511600534 -0.1351401967 -1.4403559105 + 6 H 1.4192675942 -1.1631305722 -0.0838939586 + 7 H -0.1921389633 1.4160368477 0.1400489842 + 8 H 0.3363628085 0.4517945757 1.4972853214 + 9 H -1.8614396189 0.0120599609 -0.2731192981 + 10 H -0.9784072111 -1.3337968946 -0.0234609181 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1269847037 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520608 + N ( 3) 2.496626 1.461676 + H ( 4) 1.090195 2.172093 3.437975 + H ( 5) 1.090440 2.167278 2.793791 1.768002 + H ( 6) 1.091451 2.153413 2.741720 1.761857 1.765185 + H ( 7) 2.142945 1.091225 2.091554 2.504208 2.492180 3.049408 + H ( 8) 2.142268 1.094211 2.098212 2.461561 3.058137 2.506151 + H ( 9) 3.058241 2.059445 1.008058 3.979294 3.048742 3.489974 + H ( 10) 2.503210 2.054408 1.009534 3.561581 2.677237 2.404501 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746759 + H ( 9) 2.220005 2.856227 + H ( 10) 2.864706 2.688796 1.628928 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000012 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17807 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 7.22E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0959952923 3.50E-02 + 2 -134.9341417676 1.34E-02 + 3 -135.0981901095 3.97E-03 + 4 -135.1199988754 2.87E-03 + 5 -135.1496571912 2.75E-04 + 6 -135.1499287864 5.97E-05 + 7 -135.1499438173 9.59E-06 + 8 -135.1499442296 2.82E-06 + 9 -135.1499442603 8.49E-07 + 10 -135.1499442636 1.99E-07 + 11 -135.1499442638 3.59E-08 + 12 -135.1499442638 5.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.18 s wall 26.43 s + SCF energy in the final basis set = -135.1499442638 + Total energy in the final basis set = -135.1499442638 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.693 -0.567 -0.509 + -0.499 -0.453 -0.422 -0.402 -0.298 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.162 0.166 0.228 + 0.255 0.291 0.308 0.356 0.362 0.374 0.444 0.463 + 0.472 0.477 0.503 0.505 0.524 0.534 0.558 0.585 + 0.594 0.612 0.626 0.655 0.735 0.799 0.828 0.864 + 0.892 0.983 0.991 1.012 1.029 1.052 1.093 1.123 + 1.130 1.138 1.159 1.176 1.209 1.225 1.258 1.277 + 1.310 1.323 1.361 1.378 1.403 1.436 1.470 1.520 + 1.536 1.559 1.607 1.635 1.692 1.752 1.853 1.859 + 2.226 2.292 2.320 2.369 2.413 2.435 2.502 2.539 + 2.568 2.640 2.646 2.692 2.789 2.794 2.823 2.846 + 2.874 2.916 2.940 2.989 3.005 3.075 3.079 3.091 + 3.095 3.115 3.138 3.158 3.209 3.236 3.265 3.289 + 3.317 3.359 3.383 3.402 3.425 3.437 3.455 3.484 + 3.513 3.526 3.528 3.588 3.638 3.683 3.717 3.748 + 3.755 3.775 3.810 3.831 3.850 3.884 3.926 3.945 + 3.969 3.980 3.996 4.024 4.027 4.069 4.086 4.119 + 4.170 4.215 4.217 4.226 4.240 4.302 4.310 4.353 + 4.416 4.446 4.481 4.676 4.711 4.736 4.781 4.804 + 4.819 4.846 4.880 4.941 4.982 5.032 5.141 5.168 + 5.200 5.266 5.275 5.307 5.313 5.370 5.387 5.455 + 5.488 5.551 5.669 5.759 5.783 5.800 5.827 5.902 + 5.967 6.082 6.163 6.729 11.872 12.915 13.487 + + Beta MOs + -- Occupied -- +-14.715 -10.555 -10.525 -0.983 -0.825 -0.693 -0.567 -0.509 + -0.499 -0.453 -0.422 -0.402 -0.298 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.162 0.166 0.228 + 0.255 0.291 0.308 0.356 0.362 0.374 0.444 0.463 + 0.472 0.477 0.503 0.505 0.524 0.534 0.558 0.585 + 0.594 0.612 0.626 0.655 0.735 0.799 0.828 0.864 + 0.892 0.983 0.991 1.012 1.029 1.052 1.093 1.123 + 1.130 1.138 1.159 1.176 1.209 1.225 1.258 1.277 + 1.310 1.323 1.361 1.378 1.403 1.436 1.470 1.520 + 1.536 1.559 1.607 1.635 1.692 1.752 1.853 1.859 + 2.226 2.292 2.320 2.369 2.413 2.435 2.502 2.539 + 2.568 2.640 2.646 2.692 2.789 2.794 2.823 2.846 + 2.874 2.916 2.940 2.989 3.005 3.075 3.079 3.091 + 3.095 3.115 3.138 3.158 3.209 3.236 3.265 3.289 + 3.317 3.359 3.383 3.402 3.425 3.437 3.455 3.484 + 3.513 3.526 3.528 3.588 3.638 3.683 3.717 3.748 + 3.755 3.775 3.810 3.831 3.850 3.884 3.926 3.945 + 3.969 3.980 3.996 4.024 4.027 4.069 4.086 4.119 + 4.170 4.215 4.217 4.226 4.240 4.302 4.310 4.353 + 4.416 4.446 4.481 4.676 4.711 4.736 4.781 4.804 + 4.819 4.846 4.880 4.941 4.982 5.032 5.141 5.168 + 5.200 5.266 5.275 5.307 5.313 5.370 5.387 5.455 + 5.488 5.551 5.669 5.759 5.783 5.800 5.827 5.902 + 5.967 6.082 6.163 6.729 11.872 12.915 13.487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336497 0.000000 + 2 C -0.101930 0.000000 + 3 N -0.422656 0.000000 + 4 H 0.102037 0.000000 + 5 H 0.107404 0.000000 + 6 H 0.104461 0.000000 + 7 H 0.101844 0.000000 + 8 H 0.097762 0.000000 + 9 H 0.175414 0.000000 + 10 H 0.172161 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4539 Y 0.1478 Z -1.2141 + Tot 1.3046 + Quadrupole Moments (Debye-Ang) + XX -21.4395 XY -0.4854 YY -19.6134 + XZ 2.8310 YZ 0.5665 ZZ -22.2985 + Octopole Moments (Debye-Ang^2) + XXX -5.4031 XXY 3.1514 XYY -2.3744 + YYY 1.1188 XXZ -6.1669 XYZ -1.1787 + YYZ -2.4431 XZZ 0.2888 YZZ 1.9973 + ZZZ -6.9196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -162.9739 XXXY -7.1441 XXYY -36.3938 + XYYY -5.0984 YYYY -52.0980 XXXZ 25.7808 + XXYZ 0.1535 XYYZ 6.9775 YYYZ -3.9354 + XXZZ -41.7782 XYZZ -3.1852 YYZZ -20.7480 + XZZZ 19.3514 YZZZ -3.0559 ZZZZ -57.5231 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010998 -0.0014522 0.0014694 0.0000538 0.0002904 -0.0003509 + 2 0.0003156 -0.0014022 -0.0017629 -0.0000375 -0.0000268 0.0002286 + 3 0.0006451 -0.0001304 -0.0029358 0.0000735 -0.0000283 0.0001663 + 7 8 9 10 + 1 0.0008469 0.0003746 -0.0000743 -0.0000578 + 2 0.0002630 0.0009055 0.0003648 0.0011518 + 3 -0.0007529 0.0006922 0.0020129 0.0002576 + Max gradient component = 2.936E-03 + RMS gradient = 9.726E-04 + Gradient time: CPU 6.06 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1914253990 -0.1366763063 -0.3767158481 + 2 C 0.0293729576 0.3930702426 0.4486641364 + 3 N -1.1840548959 -0.4145096715 0.3395539971 + 4 H 2.0924487297 0.4586895471 -0.2276487653 + 5 H 0.9511600534 -0.1351401967 -1.4403559105 + 6 H 1.4192675942 -1.1631305722 -0.0838939586 + 7 H -0.1921389633 1.4160368477 0.1400489842 + 8 H 0.3363628085 0.4517945757 1.4972853214 + 9 H -1.8614396189 0.0120599609 -0.2731192981 + 10 H -0.9784072111 -1.3337968946 -0.0234609181 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149944264 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941177 0.020674 0.045062 0.072236 0.079935 0.082925 + 0.083620 0.116251 0.136026 0.159934 0.160000 0.161832 + 0.165931 0.237117 0.331545 0.346294 0.347193 0.347478 + 0.348484 0.361032 0.367257 0.457568 0.477323 1.080179 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000096 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013530 + Step Taken. Stepsize is 0.070064 + + Maximum Tolerance Cnvgd? + Gradient 0.001644 0.000300 NO + Displacement 0.038702 0.001200 NO + Energy change -0.000438 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064174 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1893863365 -0.1359946951 -0.3767639895 + 2 C 0.0282594431 0.3925554296 0.4553782313 + 3 N -1.1888151608 -0.4105938813 0.3452524789 + 4 H 2.0899137713 0.4609289951 -0.2307683520 + 5 H 0.9425107629 -0.1320883803 -1.4388916612 + 6 H 1.4224724312 -1.1631298654 -0.0889410363 + 7 H -0.1898723853 1.4134021863 0.1388658909 + 8 H 0.3383577828 0.4469558559 1.5021194892 + 9 H -1.8466065535 0.0096032297 -0.2942704343 + 10 H -0.9816095752 -1.3332413415 -0.0116228764 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0851261976 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523168 + N ( 3) 2.500511 1.462343 + H ( 4) 1.090221 2.173911 3.441136 + H ( 5) 1.090449 2.167802 2.793436 1.768549 + H ( 6) 1.091869 2.158766 2.752028 1.761579 1.765156 + H ( 7) 2.137489 1.090821 2.089843 2.498251 2.481965 3.047961 + H ( 8) 2.143428 1.093063 2.099045 2.463949 3.057751 2.509812 + H ( 9) 3.040601 2.055176 1.009081 3.962817 3.018180 3.479129 + H ( 10) 2.505983 2.053363 1.010729 3.563892 2.679945 2.411333 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752571 + H ( 9) 2.214278 2.862230 + H ( 10) 2.862437 2.683809 1.622141 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17807 function pairs ( 22299 Cartesian) + Smallest overlap matrix eigenvalue = 7.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0923755163 3.49E-02 + 2 -134.9336864068 1.34E-02 + 3 -135.0982178087 3.98E-03 + 4 -135.1201012716 2.87E-03 + 5 -135.1497493365 2.79E-04 + 6 -135.1500291320 5.96E-05 + 7 -135.1500441411 9.55E-06 + 8 -135.1500445529 2.83E-06 + 9 -135.1500445839 8.59E-07 + 10 -135.1500445872 2.00E-07 + 11 -135.1500445875 3.66E-08 + 12 -135.1500445875 5.84E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 25.91 s + SCF energy in the final basis set = -135.1500445875 + Total energy in the final basis set = -135.1500445875 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.556 -10.525 -0.983 -0.825 -0.693 -0.566 -0.509 + -0.498 -0.453 -0.422 -0.402 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.161 0.166 0.227 + 0.255 0.291 0.308 0.356 0.362 0.374 0.442 0.462 + 0.472 0.477 0.503 0.505 0.524 0.534 0.557 0.587 + 0.594 0.611 0.627 0.654 0.735 0.797 0.829 0.862 + 0.891 0.982 0.989 1.010 1.030 1.052 1.093 1.123 + 1.131 1.137 1.161 1.177 1.209 1.224 1.259 1.276 + 1.312 1.323 1.362 1.377 1.401 1.437 1.469 1.519 + 1.533 1.559 1.608 1.637 1.690 1.752 1.852 1.861 + 2.226 2.292 2.318 2.370 2.413 2.435 2.498 2.535 + 2.570 2.639 2.645 2.691 2.788 2.794 2.824 2.845 + 2.875 2.916 2.939 2.989 3.006 3.074 3.081 3.091 + 3.093 3.114 3.142 3.158 3.209 3.233 3.265 3.290 + 3.316 3.359 3.383 3.404 3.424 3.435 3.454 3.482 + 3.512 3.523 3.525 3.592 3.633 3.683 3.718 3.747 + 3.754 3.773 3.811 3.828 3.851 3.881 3.927 3.943 + 3.965 3.982 3.994 4.023 4.025 4.071 4.085 4.121 + 4.166 4.212 4.216 4.225 4.238 4.302 4.309 4.353 + 4.418 4.443 4.482 4.680 4.708 4.737 4.779 4.808 + 4.819 4.845 4.880 4.942 4.980 5.035 5.136 5.171 + 5.202 5.266 5.277 5.306 5.314 5.367 5.384 5.454 + 5.485 5.555 5.661 5.755 5.778 5.799 5.823 5.899 + 5.962 6.074 6.162 6.734 11.871 12.894 13.472 + + Beta MOs + -- Occupied -- +-14.716 -10.556 -10.525 -0.983 -0.825 -0.693 -0.566 -0.509 + -0.498 -0.453 -0.422 -0.402 -0.300 + -- Virtual -- + 0.067 0.103 0.107 0.128 0.150 0.161 0.166 0.227 + 0.255 0.291 0.308 0.356 0.362 0.374 0.442 0.462 + 0.472 0.477 0.503 0.505 0.524 0.534 0.557 0.587 + 0.594 0.611 0.627 0.654 0.735 0.797 0.829 0.862 + 0.891 0.982 0.989 1.010 1.030 1.052 1.093 1.123 + 1.131 1.137 1.161 1.177 1.209 1.224 1.259 1.276 + 1.312 1.323 1.362 1.377 1.401 1.437 1.469 1.519 + 1.533 1.559 1.608 1.637 1.690 1.752 1.852 1.861 + 2.226 2.292 2.318 2.370 2.413 2.435 2.498 2.535 + 2.570 2.639 2.645 2.691 2.788 2.794 2.824 2.845 + 2.875 2.916 2.939 2.989 3.006 3.074 3.081 3.091 + 3.093 3.114 3.142 3.158 3.209 3.233 3.265 3.290 + 3.316 3.359 3.383 3.404 3.424 3.435 3.454 3.482 + 3.512 3.523 3.525 3.592 3.633 3.683 3.718 3.747 + 3.754 3.773 3.811 3.828 3.851 3.881 3.927 3.943 + 3.965 3.982 3.994 4.023 4.025 4.071 4.085 4.121 + 4.166 4.212 4.216 4.225 4.238 4.302 4.309 4.353 + 4.418 4.443 4.482 4.680 4.708 4.737 4.779 4.808 + 4.819 4.845 4.880 4.942 4.980 5.035 5.136 5.171 + 5.202 5.266 5.277 5.306 5.314 5.367 5.384 5.454 + 5.485 5.555 5.661 5.755 5.778 5.799 5.823 5.899 + 5.962 6.074 6.162 6.734 11.871 12.894 13.472 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336725 0.000000 + 2 C -0.103666 0.000000 + 3 N -0.419345 0.000000 + 4 H 0.101996 0.000000 + 5 H 0.107209 0.000000 + 6 H 0.104363 0.000000 + 7 H 0.102460 0.000000 + 8 H 0.099116 0.000000 + 9 H 0.173831 0.000000 + 10 H 0.170762 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.4914 Y 0.1337 Z -1.2300 + Tot 1.3313 + Quadrupole Moments (Debye-Ang) + XX -21.5923 XY -0.4541 YY -19.6141 + XZ 2.9075 YZ 0.5250 ZZ -22.2588 + Octopole Moments (Debye-Ang^2) + XXX -4.8701 XXY 3.0834 XYY -2.3411 + YYY 1.0614 XXZ -6.3519 XYZ -1.1422 + YYZ -2.4772 XZZ 0.3113 YZZ 1.9628 + ZZZ -7.0424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -164.0636 XXXY -7.0991 XXYY -36.3492 + XYYY -5.0781 YYYY -51.9633 XXXZ 26.1488 + XXYZ 0.1438 XYYZ 6.9666 YYYZ -3.9953 + XXZZ -41.8481 XYZZ -3.1612 YYZZ -20.7743 + XZZZ 19.5513 YZZZ -3.0531 ZZZZ -57.8364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005231 -0.0026325 0.0018037 0.0000901 0.0001641 -0.0000977 + 2 0.0005768 -0.0003952 -0.0012520 -0.0001111 -0.0000587 -0.0000002 + 3 -0.0000360 0.0021922 -0.0013761 0.0001631 -0.0000015 0.0000908 + 7 8 9 10 + 1 0.0010129 0.0006204 -0.0001091 -0.0003290 + 2 -0.0001783 0.0004114 0.0001036 0.0009039 + 3 -0.0019258 0.0002739 0.0013075 -0.0006881 + Max gradient component = 2.632E-03 + RMS gradient = 9.633E-04 + Gradient time: CPU 5.98 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1893863365 -0.1359946951 -0.3767639895 + 2 C 0.0282594431 0.3925554296 0.4553782313 + 3 N -1.1888151608 -0.4105938813 0.3452524789 + 4 H 2.0899137713 0.4609289951 -0.2307683520 + 5 H 0.9425107629 -0.1320883803 -1.4388916612 + 6 H 1.4224724312 -1.1631298654 -0.0889410363 + 7 H -0.1898723853 1.4134021863 0.1388658909 + 8 H 0.3383577828 0.4469558559 1.5021194892 + 9 H -1.8466065535 0.0096032297 -0.2942704343 + 10 H -0.9816095752 -1.3332413415 -0.0116228764 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150044587 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011937 0.045180 0.071887 0.080463 0.082676 0.083620 + 0.111510 0.135922 0.158896 0.159967 0.160001 0.163874 + 0.166534 0.232877 0.328065 0.345254 0.347296 0.347384 + 0.347795 0.348907 0.370807 0.456798 0.462347 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00011854 + Step Taken. Stepsize is 0.085466 + + Maximum Tolerance Cnvgd? + Gradient 0.001202 0.000300 NO + Displacement 0.043308 0.001200 NO + Energy change -0.000100 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074886 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1873655137 -0.1364711982 -0.3771370806 + 2 C 0.0286201528 0.3920899026 0.4616910191 + 3 N -1.1948984347 -0.4061109522 0.3540932279 + 4 H 2.0866480819 0.4635642531 -0.2365794007 + 5 H 0.9321494803 -0.1308233275 -1.4373385768 + 6 H 1.4257760448 -1.1635497492 -0.0932759599 + 7 H -0.1905926698 1.4107287423 0.1408017037 + 8 H 0.3380889006 0.4417583090 1.5073118212 + 9 H -1.8260524369 0.0074141511 -0.3183206676 + 10 H -0.9831077796 -1.3302025980 -0.0008883457 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0308753520 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525025 + N ( 3) 2.506509 1.464821 + H ( 4) 1.090187 2.174435 3.445835 + H ( 5) 1.090502 2.167053 2.794520 1.768611 + H ( 6) 1.091928 2.163342 2.764378 1.762041 1.765416 + H ( 7) 2.135616 1.090252 2.086871 2.495068 2.475371 3.048664 + H ( 8) 2.146338 1.091586 2.097343 2.469634 3.058059 2.514351 + H ( 9) 3.017424 2.048464 1.010692 3.940048 2.979763 3.463552 + H ( 10) 2.505496 2.050333 1.012330 3.563222 2.677706 2.416408 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756633 + H ( 9) 2.203364 2.864454 + H ( 10) 2.856722 2.675831 1.612618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0879187411 3.49E-02 + 2 -134.9329991288 1.34E-02 + 3 -135.0982073247 3.98E-03 + 4 -135.1201873804 2.87E-03 + 5 -135.1498075190 2.85E-04 + 6 -135.1501007209 5.95E-05 + 7 -135.1501157117 9.59E-06 + 8 -135.1501161282 2.90E-06 + 9 -135.1501161607 8.74E-07 + 10 -135.1501161642 2.01E-07 + 11 -135.1501161644 3.71E-08 + 12 -135.1501161644 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.29 s wall 25.61 s + SCF energy in the final basis set = -135.1501161644 + Total energy in the final basis set = -135.1501161644 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.525 -0.984 -0.825 -0.694 -0.565 -0.508 + -0.498 -0.454 -0.422 -0.402 -0.302 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.226 + 0.255 0.291 0.308 0.355 0.363 0.373 0.438 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.556 0.588 + 0.594 0.610 0.628 0.654 0.735 0.793 0.829 0.861 + 0.890 0.982 0.989 1.008 1.030 1.051 1.094 1.122 + 1.130 1.136 1.162 1.178 1.210 1.223 1.261 1.275 + 1.316 1.322 1.362 1.377 1.398 1.437 1.468 1.518 + 1.529 1.560 1.608 1.639 1.686 1.753 1.849 1.862 + 2.227 2.291 2.314 2.369 2.413 2.435 2.493 2.531 + 2.573 2.640 2.644 2.689 2.786 2.795 2.824 2.843 + 2.875 2.914 2.937 2.988 3.006 3.069 3.083 3.091 + 3.093 3.114 3.149 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.384 3.406 3.421 3.434 3.454 3.479 + 3.510 3.520 3.522 3.596 3.625 3.683 3.716 3.747 + 3.753 3.772 3.810 3.826 3.852 3.877 3.931 3.943 + 3.958 3.985 3.992 4.017 4.027 4.071 4.084 4.125 + 4.158 4.208 4.215 4.223 4.234 4.300 4.310 4.354 + 4.420 4.442 4.484 4.684 4.703 4.738 4.778 4.809 + 4.823 4.845 4.882 4.945 4.982 5.040 5.129 5.175 + 5.204 5.266 5.279 5.303 5.314 5.364 5.380 5.452 + 5.482 5.561 5.646 5.748 5.772 5.797 5.820 5.895 + 5.953 6.064 6.160 6.741 11.870 12.854 13.461 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.525 -0.984 -0.825 -0.694 -0.565 -0.508 + -0.498 -0.454 -0.422 -0.402 -0.302 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.226 + 0.255 0.291 0.308 0.355 0.363 0.373 0.438 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.556 0.588 + 0.594 0.610 0.628 0.654 0.735 0.793 0.829 0.861 + 0.890 0.982 0.989 1.008 1.030 1.051 1.094 1.122 + 1.130 1.136 1.162 1.178 1.210 1.223 1.261 1.275 + 1.316 1.322 1.362 1.377 1.398 1.437 1.468 1.518 + 1.529 1.560 1.608 1.639 1.686 1.753 1.849 1.862 + 2.227 2.291 2.314 2.369 2.413 2.435 2.493 2.531 + 2.573 2.640 2.644 2.689 2.786 2.795 2.824 2.843 + 2.875 2.914 2.937 2.988 3.006 3.069 3.083 3.091 + 3.093 3.114 3.149 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.384 3.406 3.421 3.434 3.454 3.479 + 3.510 3.520 3.522 3.596 3.625 3.683 3.716 3.747 + 3.753 3.772 3.810 3.826 3.852 3.877 3.931 3.943 + 3.958 3.985 3.992 4.017 4.027 4.071 4.084 4.125 + 4.158 4.208 4.215 4.223 4.234 4.300 4.310 4.354 + 4.420 4.442 4.484 4.684 4.703 4.738 4.778 4.809 + 4.823 4.845 4.882 4.945 4.982 5.040 5.129 5.175 + 5.204 5.266 5.279 5.303 5.314 5.364 5.380 5.452 + 5.482 5.561 5.646 5.748 5.772 5.797 5.820 5.895 + 5.953 6.064 6.160 6.741 11.870 12.854 13.461 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336840 0.000000 + 2 C -0.106515 0.000000 + 3 N -0.414300 0.000000 + 4 H 0.102161 0.000000 + 5 H 0.106944 0.000000 + 6 H 0.104673 0.000000 + 7 H 0.103062 0.000000 + 8 H 0.101052 0.000000 + 9 H 0.171340 0.000000 + 10 H 0.168423 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5499 Y 0.1223 Z -1.2557 + Tot 1.3763 + Quadrupole Moments (Debye-Ang) + XX -21.7914 XY -0.4360 YY -19.6247 + XZ 2.9904 YZ 0.4923 ZZ -22.2105 + Octopole Moments (Debye-Ang^2) + XXX -4.1565 XXY 3.0325 XYY -2.2791 + YYY 1.0418 XXZ -6.5713 XYZ -1.1174 + YYZ -2.5215 XZZ 0.3347 YZZ 1.9331 + ZZZ -7.2029 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.4602 XXXY -7.0336 XXYY -36.3103 + XYYY -5.0819 YYYY -51.8595 XXXZ 26.5815 + XXYZ 0.1328 XYYZ 6.9788 YYYZ -4.0341 + XXZZ -41.9416 XYZZ -3.1288 YYZZ -20.8051 + XZZZ 19.8327 YZZZ -3.0409 ZZZZ -58.2169 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002416 -0.0023582 0.0014357 0.0000436 -0.0000140 0.0000653 + 2 0.0002953 0.0007812 -0.0008779 -0.0000694 -0.0000038 -0.0000928 + 3 -0.0005214 0.0034218 0.0013628 0.0002307 0.0000390 -0.0000328 + 7 8 9 10 + 1 0.0006912 0.0002707 0.0000134 -0.0003893 + 2 -0.0007612 -0.0000750 -0.0000081 0.0008117 + 3 -0.0027099 -0.0001869 0.0003462 -0.0019496 + Max gradient component = 3.422E-03 + RMS gradient = 1.100E-03 + Gradient time: CPU 6.06 s wall 6.44 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1873655137 -0.1364711982 -0.3771370806 + 2 C 0.0286201528 0.3920899026 0.4616910191 + 3 N -1.1948984347 -0.4061109522 0.3540932279 + 4 H 2.0866480819 0.4635642531 -0.2365794007 + 5 H 0.9321494803 -0.1308233275 -1.4373385768 + 6 H 1.4257760448 -1.1635497492 -0.0932759599 + 7 H -0.1905926698 1.4107287423 0.1408017037 + 8 H 0.3380889006 0.4417583090 1.5073118212 + 9 H -1.8260524369 0.0074141511 -0.3183206676 + 10 H -0.9831077796 -1.3302025980 -0.0008883457 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150116164 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011341 0.045266 0.068212 0.078315 0.082521 0.083622 + 0.102953 0.135865 0.159689 0.159975 0.160269 0.164060 + 0.166082 0.232265 0.328241 0.342430 0.347076 0.347296 + 0.347518 0.348591 0.376158 0.457049 0.461938 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001788 + Step Taken. Stepsize is 0.022691 + + Maximum Tolerance Cnvgd? + Gradient 0.000719 0.000300 NO + Displacement 0.011664 0.001200 NO + Energy change -0.000072 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.017054 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1869588003 -0.1369665050 -0.3770850776 + 2 C 0.0296462024 0.3923803001 0.4623029760 + 3 N -1.1964820032 -0.4056834575 0.3564881818 + 4 H 2.0860475841 0.4640051270 -0.2395847688 + 5 H 0.9299396523 -0.1321299414 -1.4369096688 + 6 H 1.4259994735 -1.1635321744 -0.0925042747 + 7 H -0.1914655850 1.4113285387 0.1436555216 + 8 H 0.3376385804 0.4412582365 1.5083008513 + 9 H -1.8218286301 0.0065229489 -0.3230292914 + 10 H -0.9824572214 -1.3287855401 -0.0012767088 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0072705039 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524517 + N ( 3) 2.508212 1.466797 + H ( 4) 1.090153 2.174066 3.447704 + H ( 5) 1.090555 2.166252 2.795134 1.767922 + H ( 6) 1.091771 2.162979 2.766467 1.762434 1.765585 + H ( 7) 2.137391 1.090267 2.087316 2.496269 2.477499 3.049897 + H ( 8) 2.147177 1.091494 2.097024 2.472358 3.058408 2.514450 + H ( 9) 3.012692 2.047826 1.011294 3.935448 2.971899 3.459849 + H ( 10) 2.503603 2.049798 1.012877 3.561827 2.674002 2.415842 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755917 + H ( 9) 2.202126 2.864623 + H ( 10) 2.855678 2.674796 1.609695 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859486575 3.49E-02 + 2 -134.9327046244 1.34E-02 + 3 -135.0981628659 3.98E-03 + 4 -135.1201840619 2.87E-03 + 5 -135.1498138059 2.87E-04 + 6 -135.1501119738 5.96E-05 + 7 -135.1501269963 9.65E-06 + 8 -135.1501274172 2.94E-06 + 9 -135.1501274507 8.80E-07 + 10 -135.1501274542 2.01E-07 + 11 -135.1501274544 3.71E-08 + 12 -135.1501274544 6.08E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 25.58 s + SCF energy in the final basis set = -135.1501274544 + Total energy in the final basis set = -135.1501274544 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.402 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.225 + 0.255 0.291 0.307 0.355 0.363 0.373 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.735 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.377 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.369 2.413 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.093 3.114 3.150 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.385 3.406 3.420 3.433 3.454 3.478 + 3.510 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.753 3.772 3.808 3.826 3.852 3.876 3.932 3.943 + 3.956 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.215 4.222 4.232 4.299 4.311 4.353 + 4.421 4.442 4.484 4.684 4.701 4.738 4.778 4.808 + 4.824 4.844 4.884 4.946 4.983 5.041 5.127 5.175 + 5.204 5.266 5.279 5.302 5.313 5.363 5.378 5.451 + 5.482 5.563 5.640 5.745 5.772 5.796 5.821 5.892 + 5.949 6.061 6.157 6.743 11.865 12.831 13.462 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.402 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.167 0.225 + 0.255 0.291 0.307 0.355 0.363 0.373 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.735 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.377 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.369 2.413 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.093 3.114 3.150 3.159 3.208 3.229 3.266 3.291 + 3.315 3.360 3.385 3.406 3.420 3.433 3.454 3.478 + 3.510 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.753 3.772 3.808 3.826 3.852 3.876 3.932 3.943 + 3.956 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.215 4.222 4.232 4.299 4.311 4.353 + 4.421 4.442 4.484 4.684 4.701 4.738 4.778 4.808 + 4.824 4.844 4.884 4.946 4.983 5.041 5.127 5.175 + 5.204 5.266 5.279 5.302 5.313 5.363 5.378 5.451 + 5.482 5.563 5.640 5.745 5.772 5.796 5.821 5.892 + 5.949 6.061 6.157 6.743 11.865 12.831 13.462 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336800 0.000000 + 2 C -0.107288 0.000000 + 3 N -0.413089 0.000000 + 4 H 0.102264 0.000000 + 5 H 0.106880 0.000000 + 6 H 0.104959 0.000000 + 7 H 0.103214 0.000000 + 8 H 0.101545 0.000000 + 9 H 0.170643 0.000000 + 10 H 0.167673 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5684 Y 0.1237 Z -1.2648 + Tot 1.3922 + Quadrupole Moments (Debye-Ang) + XX -21.8345 XY -0.4400 YY -19.6313 + XZ 3.0058 YZ 0.4973 ZZ -22.2017 + Octopole Moments (Debye-Ang^2) + XXX -3.9850 XXY 3.0346 XYY -2.2531 + YYY 1.0645 XXZ -6.6260 XYZ -1.1258 + YYZ -2.5337 XZZ 0.3430 YZZ 1.9340 + ZZZ -7.2447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.7619 XXXY -7.0355 XXYY -36.3225 + XYYY -5.1148 YYYY -51.8868 XXXZ 26.6524 + XXYZ 0.1325 XYYZ 6.9906 YYYZ -4.0269 + XXZZ -41.9621 XYZZ -3.1288 YYZZ -20.8154 + XZZZ 19.8904 YZZZ -3.0365 ZZZZ -58.2926 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002848 -0.0012814 0.0007807 0.0000119 -0.0000197 0.0000294 + 2 0.0000616 0.0010469 -0.0010299 -0.0000238 0.0000599 -0.0000427 + 3 -0.0003097 0.0028889 0.0023163 0.0001579 0.0000352 -0.0000519 + 7 8 9 10 + 1 0.0004931 0.0000732 -0.0000018 -0.0003702 + 2 -0.0007358 -0.0000320 -0.0000661 0.0007620 + 3 -0.0025381 -0.0001418 -0.0000199 -0.0023368 + Max gradient component = 2.889E-03 + RMS gradient = 1.029E-03 + Gradient time: CPU 6.04 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1869588003 -0.1369665050 -0.3770850776 + 2 C 0.0296462024 0.3923803001 0.4623029760 + 3 N -1.1964820032 -0.4056834575 0.3564881818 + 4 H 2.0860475841 0.4640051270 -0.2395847688 + 5 H 0.9299396523 -0.1321299414 -1.4369096688 + 6 H 1.4259994735 -1.1635321744 -0.0925042747 + 7 H -0.1914655850 1.4113285387 0.1436555216 + 8 H 0.3376385804 0.4412582365 1.5083008513 + 9 H -1.8218286301 0.0065229489 -0.3230292914 + 10 H -0.9824572214 -1.3287855401 -0.0012767088 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150127454 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013184 0.037282 0.057238 0.076711 0.082603 0.083621 + 0.101182 0.135860 0.159624 0.159800 0.160171 0.161986 + 0.165112 0.233811 0.330716 0.344620 0.347274 0.347322 + 0.348295 0.348393 0.357580 0.457244 0.464004 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000469 + Step Taken. Stepsize is 0.010172 + + Maximum Tolerance Cnvgd? + Gradient 0.000272 0.000300 YES + Displacement 0.005353 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009872 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1867786682 -0.1372581635 -0.3769558721 + 2 C 0.0302078474 0.3926136883 0.4616586047 + 3 N -1.1963400807 -0.4061619360 0.3565746528 + 4 H 2.0858498460 0.4641360279 -0.2412871167 + 5 H 0.9298816153 -0.1340891714 -1.4368604663 + 6 H 1.4257579862 -1.1632390863 -0.0906008569 + 7 H -0.1919674395 1.4123076555 0.1458009431 + 8 H 0.3371960551 0.4413933290 1.5081381744 + 9 H -1.8221517883 0.0067495913 -0.3222524225 + 10 H -0.9812158566 -1.3280544021 -0.0038579000 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0083128731 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523711 + N ( 3) 2.507914 1.467483 + H ( 4) 1.090142 2.173686 3.447844 + H ( 5) 1.090598 2.165919 2.794862 1.767352 + H ( 6) 1.091672 2.161765 2.765598 1.762605 1.765632 + H ( 7) 2.139011 1.090369 2.088066 2.497462 2.480868 3.050633 + H ( 8) 2.147139 1.091669 2.096707 2.473620 3.058672 2.513121 + H ( 9) 3.012871 2.048083 1.011406 3.935509 2.972520 3.459979 + H ( 10) 2.501479 2.049483 1.012954 3.560226 2.670457 2.414169 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754609 + H ( 9) 2.202764 2.863918 + H ( 10) 2.855678 2.674937 1.609425 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0859330754 3.49E-02 + 2 -134.9326639702 1.34E-02 + 3 -135.0981440180 3.98E-03 + 4 -135.1201779449 2.87E-03 + 5 -135.1498161707 2.87E-04 + 6 -135.1501148008 5.97E-05 + 7 -135.1501298521 9.68E-06 + 8 -135.1501302750 2.96E-06 + 9 -135.1501303089 8.80E-07 + 10 -135.1501303124 2.01E-07 + 11 -135.1501303126 3.70E-08 + 12 -135.1501303126 6.06E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.19 s wall 25.66 s + SCF energy in the final basis set = -135.1501303126 + Total energy in the final basis set = -135.1501303126 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.734 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.229 3.266 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.454 3.477 + 3.509 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.754 3.773 3.807 3.826 3.851 3.876 3.933 3.944 + 3.957 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.684 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.041 5.127 5.175 + 5.203 5.266 5.279 5.302 5.313 5.363 5.377 5.451 + 5.482 5.563 5.639 5.744 5.772 5.796 5.822 5.892 + 5.949 6.060 6.157 6.744 11.864 12.824 13.465 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.653 0.734 0.792 0.829 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.223 1.262 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.849 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.531 + 2.574 2.641 2.644 2.689 2.786 2.794 2.824 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.229 3.266 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.454 3.477 + 3.509 3.520 3.522 3.596 3.623 3.682 3.714 3.746 + 3.754 3.773 3.807 3.826 3.851 3.876 3.933 3.944 + 3.957 3.985 3.991 4.016 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.684 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.041 5.127 5.175 + 5.203 5.266 5.279 5.302 5.313 5.363 5.377 5.451 + 5.482 5.563 5.639 5.744 5.772 5.796 5.822 5.892 + 5.949 6.060 6.157 6.744 11.864 12.824 13.465 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336779 0.000000 + 2 C -0.107338 0.000000 + 3 N -0.413012 0.000000 + 4 H 0.102282 0.000000 + 5 H 0.106872 0.000000 + 6 H 0.105111 0.000000 + 7 H 0.103190 0.000000 + 8 H 0.101533 0.000000 + 9 H 0.170593 0.000000 + 10 H 0.167546 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5714 Y 0.1275 Z -1.2672 + Tot 1.3959 + Quadrupole Moments (Debye-Ang) + XX -21.8316 XY -0.4486 YY -19.6347 + XZ 3.0020 YZ 0.5069 ZZ -22.2035 + Octopole Moments (Debye-Ang^2) + XXX -3.9845 XXY 3.0498 XYY -2.2431 + YYY 1.0887 XXZ -6.6278 XYZ -1.1373 + YYZ -2.5349 XZZ 0.3442 YZZ 1.9388 + ZZZ -7.2460 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6935 XXXY -7.0504 XXYY -36.3310 + XYYY -5.1340 YYYY -51.9236 XXXZ 26.6185 + XXYZ 0.1322 XYYZ 6.9962 YYYZ -4.0152 + XXZZ -41.9491 XYZZ -3.1339 YYZZ -20.8162 + XZZZ 19.8749 YZZZ -3.0364 ZZZZ -58.2792 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000828 -0.0006651 0.0005299 -0.0000005 0.0000279 -0.0000215 + 2 -0.0000362 0.0009538 -0.0011674 0.0000041 0.0000816 0.0000011 + 3 -0.0000451 0.0022259 0.0024911 0.0000889 0.0000134 -0.0000377 + 7 8 9 10 + 1 0.0004138 -0.0000394 -0.0000166 -0.0003114 + 2 -0.0006174 0.0000647 -0.0000501 0.0007658 + 3 -0.0022613 -0.0000404 -0.0000728 -0.0023621 + Max gradient component = 2.491E-03 + RMS gradient = 9.332E-04 + Gradient time: CPU 6.06 s wall 6.56 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1867786682 -0.1372581635 -0.3769558721 + 2 C 0.0302078474 0.3926136883 0.4616586047 + 3 N -1.1963400807 -0.4061619360 0.3565746528 + 4 H 2.0858498460 0.4641360279 -0.2412871167 + 5 H 0.9298816153 -0.1340891714 -1.4368604663 + 6 H 1.4257579862 -1.1632390863 -0.0906008569 + 7 H -0.1919674395 1.4123076555 0.1458009431 + 8 H 0.3371960551 0.4413933290 1.5081381744 + 9 H -1.8221517883 0.0067495913 -0.3222524225 + 10 H -0.9812158566 -1.3280544021 -0.0038579000 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150130313 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013181 0.023762 0.066180 0.077663 0.082679 0.083621 + 0.107470 0.135851 0.157774 0.159788 0.160066 0.162607 + 0.165361 0.233263 0.327460 0.345411 0.347297 0.347355 + 0.348019 0.349017 0.359753 0.456846 0.462640 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.006018 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.003649 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005897 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0111987234 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523428 + N ( 3) 2.507657 1.467567 + H ( 4) 1.090148 2.173689 3.447841 + H ( 5) 1.090618 2.165893 2.794241 1.767152 + H ( 6) 1.091660 2.161300 2.765577 1.762592 1.765628 + H ( 7) 2.139353 1.090410 2.088460 2.497330 2.482397 3.050715 + H ( 8) 2.146897 1.091765 2.096722 2.474228 3.058700 2.511958 + H ( 9) 3.013046 2.048089 1.011381 3.935465 2.972714 3.460718 + H ( 10) 2.500777 2.049334 1.012914 3.559841 2.668531 2.414301 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754183 + H ( 9) 2.203195 2.863734 + H ( 10) 2.855824 2.675055 1.609436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2590 shell pairs + There are 17782 function pairs ( 22263 Cartesian) + Smallest overlap matrix eigenvalue = 7.24E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861429103 3.49E-02 + 2 -134.9326693308 1.34E-02 + 3 -135.0981404986 3.98E-03 + 4 -135.1201782405 2.87E-03 + 5 -135.1498172774 2.87E-04 + 6 -135.1501155774 5.97E-05 + 7 -135.1501306398 9.68E-06 + 8 -135.1501310633 2.96E-06 + 9 -135.1501310971 8.80E-07 + 10 -135.1501311007 2.01E-07 + 11 -135.1501311009 3.70E-08 + 12 -135.1501311009 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.73 s + SCF energy in the final basis set = -135.1501311009 + Total energy in the final basis set = -135.1501311009 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336799 0.000000 + 2 C -0.107289 0.000000 + 3 N -0.413033 0.000000 + 4 H 0.102266 0.000000 + 5 H 0.106852 0.000000 + 6 H 0.105176 0.000000 + 7 H 0.103173 0.000000 + 8 H 0.101477 0.000000 + 9 H 0.170625 0.000000 + 10 H 0.167552 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5715 Y 0.1289 Z -1.2675 + Tot 1.3964 + Quadrupole Moments (Debye-Ang) + XX -21.8289 XY -0.4516 YY -19.6359 + XZ 3.0000 YZ 0.5102 ZZ -22.2039 + Octopole Moments (Debye-Ang^2) + XXX -3.9883 XXY 3.0563 XYY -2.2394 + YYY 1.0990 XXZ -6.6265 XYZ -1.1419 + YYZ -2.5349 XZZ 0.3441 YZZ 1.9386 + ZZZ -7.2428 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6613 XXXY -7.0587 XXYY -36.3309 + XYYY -5.1369 YYYY -51.9297 XXXZ 26.5938 + XXYZ 0.1298 XYYZ 6.9966 YYYZ -4.0124 + XXZZ -41.9411 XYZZ -3.1359 YYZZ -20.8142 + XZZZ 19.8593 YZZZ -3.0382 ZZZZ -58.2695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000235 -0.0005747 0.0004794 0.0000115 0.0000520 -0.0000339 + 2 -0.0000128 0.0008736 -0.0012362 0.0000062 0.0000757 0.0000129 + 3 0.0000552 0.0020074 0.0024690 0.0000575 0.0000024 -0.0000216 + 7 8 9 10 + 1 0.0004285 -0.0000395 0.0000017 -0.0003015 + 2 -0.0005655 0.0000950 -0.0000496 0.0008008 + 3 -0.0021739 -0.0000008 -0.0000548 -0.0023403 + Max gradient component = 2.469E-03 + RMS gradient = 9.028E-04 + Gradient time: CPU 6.08 s wall 6.41 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150131101 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 140.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.007945 0.013727 0.070702 0.078756 0.082834 0.083637 + 0.101898 0.135926 0.159761 0.160044 0.161264 0.165211 + 0.170392 0.232995 0.334305 0.343102 0.347285 0.347327 + 0.347696 0.348779 0.383338 0.457923 0.468719 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000183 + Step Taken. Stepsize is 0.014416 + + Maximum Tolerance Cnvgd? + Gradient 0.000080 0.000300 YES + Displacement 0.009037 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523428 + N ( 3) 2.507657 1.467567 + H ( 4) 1.090148 2.173689 3.447841 + H ( 5) 1.090618 2.165893 2.794241 1.767152 + H ( 6) 1.091660 2.161300 2.765577 1.762592 1.765628 + H ( 7) 2.139353 1.090410 2.088460 2.497330 2.482397 3.050715 + H ( 8) 2.146897 1.091765 2.096722 2.474228 3.058700 2.511958 + H ( 9) 3.013046 2.048089 1.011381 3.935465 2.972714 3.460718 + H ( 10) 2.500777 2.049334 1.012914 3.559841 2.668531 2.414301 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754183 + H ( 9) 2.203195 2.863734 + H ( 10) 2.855824 2.675055 1.609436 + + Final energy is -135.150131100899 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090410 +H 1 1.091765 2 107.002395 +N 1 1.467567 2 108.563927 3 -117.666622 0 +H 4 1.011381 1 110.055965 2 -24.353093 0 +H 4 1.012914 1 110.065291 2 -139.999989 0 +C 1 1.523428 2 108.733216 3 117.881068 0 +H 7 1.090148 1 111.468998 2 -60.752163 0 +H 7 1.090618 1 110.814915 2 59.889336 0 +H 7 1.091660 1 110.386542 2 179.505062 0 +$end + +PES scan, value: 140.0000 energy: -135.1501311009 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523428 + N ( 3) 2.507657 1.467567 + H ( 4) 1.090148 2.173689 3.447841 + H ( 5) 1.090618 2.165893 2.794241 1.767152 + H ( 6) 1.091660 2.161300 2.765577 1.762592 1.765628 + H ( 7) 2.139353 1.090410 2.088460 2.497330 2.482397 3.050715 + H ( 8) 2.146897 1.091765 2.096722 2.474228 3.058700 2.511958 + H ( 9) 3.013046 2.048089 1.011381 3.935465 2.972714 3.460718 + H ( 10) 2.500777 2.049334 1.012914 3.559841 2.668531 2.414301 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754183 + H ( 9) 2.203195 2.863734 + H ( 10) 2.855824 2.675055 1.609436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000015 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0861429118 3.49E-02 + 2 -134.9326693323 1.34E-02 + 3 -135.0981405001 3.98E-03 + 4 -135.1201782420 2.87E-03 + 5 -135.1498172789 2.87E-04 + 6 -135.1501155789 5.97E-05 + 7 -135.1501306413 9.68E-06 + 8 -135.1501310647 2.96E-06 + 9 -135.1501310986 8.80E-07 + 10 -135.1501311021 2.01E-07 + 11 -135.1501311024 3.70E-08 + 12 -135.1501311024 6.05E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.95 s wall 24.42 s + SCF energy in the final basis set = -135.1501311024 + Total energy in the final basis set = -135.1501311024 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.526 -0.983 -0.825 -0.694 -0.565 -0.508 + -0.497 -0.454 -0.422 -0.403 -0.303 + -- Virtual -- + 0.066 0.103 0.108 0.127 0.149 0.161 0.166 0.225 + 0.255 0.291 0.307 0.355 0.363 0.372 0.437 0.461 + 0.471 0.478 0.502 0.505 0.524 0.533 0.555 0.588 + 0.594 0.610 0.628 0.654 0.734 0.792 0.828 0.860 + 0.890 0.982 0.989 1.008 1.031 1.050 1.094 1.122 + 1.130 1.136 1.162 1.178 1.209 1.224 1.261 1.275 + 1.317 1.322 1.362 1.378 1.397 1.438 1.467 1.518 + 1.528 1.559 1.608 1.640 1.685 1.753 1.850 1.862 + 2.227 2.290 2.313 2.370 2.412 2.435 2.491 2.532 + 2.574 2.642 2.644 2.689 2.786 2.794 2.823 2.841 + 2.874 2.913 2.937 2.988 3.005 3.068 3.082 3.090 + 3.094 3.114 3.150 3.159 3.208 3.230 3.267 3.292 + 3.315 3.360 3.385 3.406 3.419 3.433 3.455 3.478 + 3.509 3.520 3.522 3.596 3.623 3.681 3.714 3.746 + 3.754 3.773 3.807 3.827 3.851 3.876 3.932 3.944 + 3.957 3.985 3.992 4.017 4.028 4.071 4.083 4.126 + 4.156 4.207 4.216 4.223 4.232 4.299 4.311 4.353 + 4.421 4.443 4.484 4.683 4.701 4.738 4.779 4.808 + 4.824 4.844 4.884 4.947 4.983 5.040 5.127 5.176 + 5.204 5.266 5.279 5.302 5.313 5.364 5.377 5.451 + 5.482 5.563 5.639 5.745 5.772 5.796 5.823 5.892 + 5.949 6.060 6.156 6.744 11.864 12.823 13.467 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.336799 0.000000 + 2 C -0.107289 0.000000 + 3 N -0.413033 0.000000 + 4 H 0.102266 0.000000 + 5 H 0.106852 0.000000 + 6 H 0.105176 0.000000 + 7 H 0.103173 0.000000 + 8 H 0.101477 0.000000 + 9 H 0.170625 0.000000 + 10 H 0.167552 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5715 Y 0.1289 Z -1.2675 + Tot 1.3964 + Quadrupole Moments (Debye-Ang) + XX -21.8289 XY -0.4516 YY -19.6359 + XZ 3.0000 YZ 0.5102 ZZ -22.2039 + Octopole Moments (Debye-Ang^2) + XXX -3.9883 XXY 3.0563 XYY -2.2394 + YYY 1.0990 XXZ -6.6265 XYZ -1.1419 + YYZ -2.5349 XZZ 0.3441 YZZ 1.9386 + ZZZ -7.2428 + Hexadecapole Moments (Debye-Ang^3) + XXXX -165.6613 XXXY -7.0587 XXYY -36.3309 + XYYY -5.1369 YYYY -51.9297 XXXZ 26.5938 + XXYZ 0.1298 XYYZ 6.9966 YYYZ -4.0124 + XXZZ -41.9411 XYZZ -3.1359 YYZZ -20.8142 + XZZZ 19.8593 YZZZ -3.0382 ZZZZ -58.2695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000235 -0.0005747 0.0004794 0.0000115 0.0000520 -0.0000339 + 2 -0.0000128 0.0008736 -0.0012362 0.0000062 0.0000757 0.0000129 + 3 0.0000552 0.0020074 0.0024690 0.0000575 0.0000024 -0.0000216 + 7 8 9 10 + 1 0.0004285 -0.0000395 0.0000017 -0.0003015 + 2 -0.0005655 0.0000950 -0.0000496 0.0008008 + 3 -0.0021739 -0.0000008 -0.0000548 -0.0023403 + Max gradient component = 2.469E-03 + RMS gradient = 9.028E-04 + Gradient time: CPU 6.11 s wall 6.48 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1866600286 -0.1372891091 -0.3768456140 + 2 C 0.0302618783 0.3925646438 0.4615047419 + 3 N -1.1963017568 -0.4063225687 0.3562692294 + 4 H 2.0855549656 0.4646555153 -0.2424115315 + 5 H 0.9296278560 -0.1355420995 -1.4367411245 + 6 H 1.4262247018 -1.1627874678 -0.0892994107 + 7 H -0.1918111109 1.4126869023 0.1468171966 + 8 H 0.3371660203 0.4409959679 1.5081251827 + 9 H -1.8224199630 0.0071624288 -0.3218882199 + 10 H -0.9809657667 -1.3277266802 -0.0051727095 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150131102 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 140.000 150.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057208 0.071198 0.079744 0.082646 + 0.083513 0.104194 0.136307 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219772 0.300388 0.346095 0.346215 + 0.347413 0.347653 0.347956 0.360330 0.454880 0.457421 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01492022 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01509937 + Step Taken. Stepsize is 0.171969 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231626 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.2073525638 -0.1370758733 -0.3894599964 + 2 C 0.0389257060 0.3901283593 0.4338777308 + 3 N -1.1992192205 -0.3917645659 0.3387066529 + 4 H 2.1059118816 0.4606009201 -0.2352373490 + 5 H 0.9679365585 -0.1259569306 -1.4534181830 + 6 H 1.4387134981 -1.1656920515 -0.1062934280 + 7 H -0.2200140835 1.4207438141 0.1894186140 + 8 H 0.3203611808 0.4346825080 1.4877997990 + 9 H -1.8420700832 0.0118322452 -0.3296474264 + 10 H -1.0139011484 -1.3491008925 0.0646113266 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8044282325 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.523499 + N ( 3) 2.527188 1.467453 + H ( 4) 1.090143 2.173733 3.461189 + H ( 5) 1.090619 2.165939 2.824700 1.767202 + H ( 6) 1.091679 2.161427 2.784902 1.762558 1.765623 + H ( 7) 2.190725 1.090403 2.065506 2.551889 2.549985 3.086823 + H ( 8) 2.153547 1.091761 2.076669 2.481475 3.063402 2.520525 + H ( 9) 3.053642 2.065000 1.011358 3.974527 3.029519 3.492849 + H ( 10) 2.570827 2.066330 1.012899 3.619138 2.779960 2.465394 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.717590 + H ( 9) 2.210323 2.856226 + H ( 10) 2.884072 2.643408 1.641171 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000013 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 7.88E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0788326530 3.48E-02 + 2 -134.9325879742 1.34E-02 + 3 -135.0977799680 3.99E-03 + 4 -135.1198168601 2.88E-03 + 5 -135.1495342202 2.85E-04 + 6 -135.1498282871 5.91E-05 + 7 -135.1498431146 9.48E-06 + 8 -135.1498435162 3.06E-06 + 9 -135.1498435525 8.60E-07 + 10 -135.1498435559 1.88E-07 + 11 -135.1498435561 3.79E-08 + 12 -135.1498435562 6.56E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.14 s wall 25.65 s + SCF energy in the final basis set = -135.1498435562 + Total energy in the final basis set = -135.1498435562 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.980 -0.824 -0.695 -0.566 -0.507 + -0.494 -0.456 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.167 0.225 + 0.257 0.293 0.305 0.355 0.360 0.370 0.440 0.462 + 0.475 0.478 0.502 0.504 0.525 0.533 0.557 0.590 + 0.591 0.618 0.626 0.656 0.739 0.800 0.814 0.857 + 0.891 0.981 0.982 1.012 1.030 1.046 1.093 1.116 + 1.131 1.134 1.162 1.181 1.208 1.218 1.271 1.272 + 1.315 1.325 1.361 1.377 1.399 1.442 1.462 1.516 + 1.538 1.563 1.607 1.636 1.687 1.742 1.846 1.862 + 2.230 2.284 2.309 2.361 2.403 2.426 2.504 2.532 + 2.567 2.644 2.656 2.682 2.785 2.795 2.820 2.842 + 2.873 2.909 2.938 2.990 2.997 3.068 3.070 3.087 + 3.096 3.115 3.151 3.157 3.207 3.245 3.262 3.283 + 3.314 3.365 3.381 3.395 3.426 3.438 3.442 3.494 + 3.508 3.515 3.526 3.583 3.640 3.682 3.693 3.742 + 3.750 3.774 3.808 3.819 3.841 3.886 3.934 3.947 + 3.961 3.984 3.993 4.022 4.040 4.066 4.085 4.121 + 4.158 4.190 4.204 4.226 4.253 4.301 4.304 4.352 + 4.399 4.433 4.471 4.687 4.710 4.724 4.774 4.788 + 4.824 4.832 4.908 4.929 5.007 5.039 5.127 5.155 + 5.178 5.243 5.264 5.300 5.305 5.365 5.375 5.441 + 5.483 5.535 5.670 5.760 5.765 5.792 5.824 5.895 + 5.983 6.066 6.156 6.712 11.897 12.797 13.435 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.526 -0.980 -0.824 -0.695 -0.566 -0.507 + -0.494 -0.456 -0.423 -0.402 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.127 0.150 0.162 0.167 0.225 + 0.257 0.293 0.305 0.355 0.360 0.370 0.440 0.462 + 0.475 0.478 0.502 0.504 0.525 0.533 0.557 0.590 + 0.591 0.618 0.626 0.656 0.739 0.800 0.814 0.857 + 0.891 0.981 0.982 1.012 1.030 1.046 1.093 1.116 + 1.131 1.134 1.162 1.181 1.208 1.218 1.271 1.272 + 1.315 1.325 1.361 1.377 1.399 1.442 1.462 1.516 + 1.538 1.563 1.607 1.636 1.687 1.742 1.846 1.862 + 2.230 2.284 2.309 2.361 2.403 2.426 2.504 2.532 + 2.567 2.644 2.656 2.682 2.785 2.795 2.820 2.842 + 2.873 2.909 2.938 2.990 2.997 3.068 3.070 3.087 + 3.096 3.115 3.151 3.157 3.207 3.245 3.262 3.283 + 3.314 3.365 3.381 3.395 3.426 3.438 3.442 3.494 + 3.508 3.515 3.526 3.583 3.640 3.682 3.693 3.742 + 3.750 3.774 3.808 3.819 3.841 3.886 3.934 3.947 + 3.961 3.984 3.993 4.022 4.040 4.066 4.085 4.121 + 4.158 4.190 4.204 4.226 4.253 4.301 4.304 4.352 + 4.399 4.433 4.471 4.687 4.710 4.724 4.774 4.788 + 4.824 4.832 4.908 4.929 5.007 5.039 5.127 5.155 + 5.178 5.243 5.264 5.300 5.305 5.365 5.375 5.441 + 5.483 5.535 5.670 5.760 5.765 5.792 5.824 5.895 + 5.983 6.066 6.156 6.712 11.897 12.797 13.435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331005 0.000000 + 2 C -0.109995 0.000000 + 3 N -0.428091 0.000000 + 4 H 0.102169 0.000000 + 5 H 0.105907 0.000000 + 6 H 0.105156 0.000000 + 7 H 0.103936 0.000000 + 8 H 0.103296 0.000000 + 9 H 0.176327 0.000000 + 10 H 0.172299 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5008 Y 0.0395 Z -1.1590 + Tot 1.2632 + Quadrupole Moments (Debye-Ang) + XX -21.6102 XY -0.3468 YY -19.4094 + XZ 2.8283 YZ 0.3590 ZZ -22.2663 + Octopole Moments (Debye-Ang^2) + XXX -4.7465 XXY 2.6992 XYY -2.7139 + YYY 0.6309 XXZ -6.3018 XYZ -0.8762 + YYZ -1.8512 XZZ 0.1402 YZZ 1.8309 + ZZZ -6.5456 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.6093 XXXY -6.3375 XXYY -36.3187 + XYYY -4.5643 YYYY -50.8957 XXXZ 26.9940 + XXYZ -0.2151 XYYZ 6.7498 YYYZ -4.1549 + XXZZ -42.3865 XYZZ -2.9570 YYZZ -20.5513 + XZZZ 19.9685 YZZZ -3.1659 ZZZZ -57.6879 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0029857 0.0061676 -0.0005117 0.0001758 -0.0002320 0.0005932 + 2 -0.0030486 0.0005139 -0.0006802 -0.0001172 0.0003066 -0.0003570 + 3 0.0017970 -0.0074372 0.0006281 -0.0001455 0.0000971 -0.0003811 + 7 8 9 10 + 1 -0.0036754 -0.0036008 -0.0026025 0.0007000 + 2 -0.0002890 0.0024594 0.0027385 -0.0015265 + 3 0.0045494 -0.0005089 0.0013831 0.0000180 + Max gradient component = 7.437E-03 + RMS gradient = 2.514E-03 + Gradient time: CPU 6.04 s wall 6.39 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.2073525638 -0.1370758733 -0.3894599964 + 2 C 0.0389257060 0.3901283593 0.4338777308 + 3 N -1.1992192205 -0.3917645659 0.3387066529 + 4 H 2.1059118816 0.4606009201 -0.2352373490 + 5 H 0.9679365585 -0.1259569306 -1.4534181830 + 6 H 1.4387134981 -1.1656920515 -0.1062934280 + 7 H -0.2200140835 1.4207438141 0.1894186140 + 8 H 0.3203611808 0.4346825080 1.4877997990 + 9 H -1.8420700832 0.0118322452 -0.3296474264 + 10 H -1.0139011484 -1.3491008925 0.0646113266 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.149843556 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 149.852 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.966672 0.044992 0.064849 0.071595 0.081131 0.082802 + 0.083517 0.122170 0.139076 0.159999 0.162030 0.224207 + 0.305757 0.346205 0.346988 0.347414 0.347886 0.347966 + 0.361791 0.455545 0.459834 1.038222 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002136 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00070568 + Step Taken. Stepsize is 0.077857 + + Maximum Tolerance Cnvgd? + Gradient 0.004451 0.000300 NO + Displacement 0.033463 0.001200 NO + Energy change 0.000288 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093142 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1962537621 -0.1333507403 -0.3883899556 + 2 C 0.0364914282 0.3914520321 0.4418935269 + 3 N -1.1977687374 -0.3920432937 0.3355221526 + 4 H 2.0968319426 0.4612148070 -0.2343117673 + 5 H 0.9542859683 -0.1191740075 -1.4517631987 + 6 H 1.4229133926 -1.1631500851 -0.1071531061 + 7 H -0.2018641359 1.4246790873 0.1858109800 + 8 H 0.3298804957 0.4301979785 1.4941936150 + 9 H -1.8249511795 0.0000233973 -0.3521093285 + 10 H -1.0080760836 -1.3514516427 0.0766648223 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9564495662 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.519815 + N ( 3) 2.514421 1.465803 + H ( 4) 1.090087 2.169591 3.450674 + H ( 5) 1.090648 2.165415 2.810727 1.767612 + H ( 6) 1.091309 2.154160 2.767407 1.763206 1.765637 + H ( 7) 2.170691 1.090848 2.077190 2.527602 2.530181 3.069624 + H ( 8) 2.147629 1.093121 2.086220 2.472005 3.061103 2.509540 + H ( 9) 3.024365 2.061219 1.009907 3.950564 2.991255 3.458555 + H ( 10) 2.561077 2.064516 1.011659 3.608728 2.775872 2.445190 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727313 + H ( 9) 2.225627 2.870050 + H ( 10) 2.892887 2.640794 1.636343 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000014 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2587 shell pairs + There are 17769 function pairs ( 22248 Cartesian) + Smallest overlap matrix eigenvalue = 7.84E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0872206872 3.49E-02 + 2 -134.9335994443 1.34E-02 + 3 -135.0982926207 3.99E-03 + 4 -135.1203411871 2.88E-03 + 5 -135.1500674097 2.81E-04 + 6 -135.1503531306 5.94E-05 + 7 -135.1503680821 9.35E-06 + 8 -135.1503684755 2.99E-06 + 9 -135.1503685102 8.57E-07 + 10 -135.1503685136 1.85E-07 + 11 -135.1503685138 3.83E-08 + 12 -135.1503685138 6.62E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.97 s wall 25.35 s + SCF energy in the final basis set = -135.1503685138 + Total energy in the final basis set = -135.1503685138 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.981 -0.824 -0.694 -0.567 -0.508 + -0.494 -0.457 -0.423 -0.401 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.150 0.162 0.168 0.225 + 0.257 0.292 0.306 0.356 0.361 0.370 0.439 0.461 + 0.474 0.478 0.503 0.506 0.525 0.533 0.556 0.590 + 0.591 0.616 0.630 0.656 0.740 0.800 0.818 0.858 + 0.888 0.980 0.981 1.011 1.030 1.047 1.095 1.117 + 1.132 1.139 1.167 1.182 1.210 1.217 1.270 1.270 + 1.318 1.324 1.359 1.376 1.399 1.442 1.464 1.518 + 1.535 1.561 1.606 1.635 1.688 1.745 1.853 1.861 + 2.231 2.289 2.311 2.363 2.411 2.429 2.504 2.534 + 2.568 2.645 2.652 2.683 2.786 2.795 2.822 2.844 + 2.873 2.912 2.939 2.992 2.997 3.069 3.073 3.090 + 3.095 3.115 3.151 3.155 3.210 3.242 3.265 3.283 + 3.314 3.364 3.381 3.396 3.426 3.441 3.444 3.495 + 3.510 3.516 3.528 3.589 3.639 3.685 3.701 3.747 + 3.752 3.777 3.814 3.821 3.845 3.885 3.930 3.944 + 3.960 3.985 3.993 4.022 4.035 4.072 4.085 4.125 + 4.158 4.197 4.204 4.231 4.249 4.301 4.307 4.353 + 4.401 4.437 4.476 4.689 4.711 4.723 4.776 4.797 + 4.824 4.839 4.899 4.931 4.996 5.034 5.126 5.154 + 5.187 5.251 5.267 5.302 5.310 5.371 5.381 5.447 + 5.490 5.539 5.675 5.760 5.766 5.795 5.822 5.897 + 5.985 6.071 6.154 6.717 11.915 12.831 13.466 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.525 -0.981 -0.824 -0.694 -0.567 -0.508 + -0.494 -0.457 -0.423 -0.401 -0.298 + -- Virtual -- + 0.067 0.104 0.108 0.126 0.150 0.162 0.168 0.225 + 0.257 0.292 0.306 0.356 0.361 0.370 0.439 0.461 + 0.474 0.478 0.503 0.506 0.525 0.533 0.556 0.590 + 0.591 0.616 0.630 0.656 0.740 0.800 0.818 0.858 + 0.888 0.980 0.981 1.011 1.030 1.047 1.095 1.117 + 1.132 1.139 1.167 1.182 1.210 1.217 1.270 1.270 + 1.318 1.324 1.359 1.376 1.399 1.442 1.464 1.518 + 1.535 1.561 1.606 1.635 1.688 1.745 1.853 1.861 + 2.231 2.289 2.311 2.363 2.411 2.429 2.504 2.534 + 2.568 2.645 2.652 2.683 2.786 2.795 2.822 2.844 + 2.873 2.912 2.939 2.992 2.997 3.069 3.073 3.090 + 3.095 3.115 3.151 3.155 3.210 3.242 3.265 3.283 + 3.314 3.364 3.381 3.396 3.426 3.441 3.444 3.495 + 3.510 3.516 3.528 3.589 3.639 3.685 3.701 3.747 + 3.752 3.777 3.814 3.821 3.845 3.885 3.930 3.944 + 3.960 3.985 3.993 4.022 4.035 4.072 4.085 4.125 + 4.158 4.197 4.204 4.231 4.249 4.301 4.307 4.353 + 4.401 4.437 4.476 4.689 4.711 4.723 4.776 4.797 + 4.824 4.839 4.899 4.931 4.996 5.034 5.126 5.154 + 5.187 5.251 5.267 5.302 5.310 5.371 5.381 5.447 + 5.490 5.539 5.675 5.760 5.766 5.795 5.822 5.897 + 5.985 6.071 6.154 6.717 11.915 12.831 13.466 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330198 0.000000 + 2 C -0.110098 0.000000 + 3 N -0.426332 0.000000 + 4 H 0.101138 0.000000 + 5 H 0.105792 0.000000 + 6 H 0.103794 0.000000 + 7 H 0.105114 0.000000 + 8 H 0.102865 0.000000 + 9 H 0.175848 0.000000 + 10 H 0.172076 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5204 Y 0.0258 Z -1.1552 + Tot 1.2673 + Quadrupole Moments (Debye-Ang) + XX -21.7653 XY -0.2716 YY -19.3967 + XZ 2.8852 YZ 0.3039 ZZ -22.1973 + Octopole Moments (Debye-Ang^2) + XXX -4.3849 XXY 2.6240 XYY -2.6599 + YYY 0.5607 XXZ -6.3790 XYZ -0.8351 + YYZ -1.8590 XZZ 0.1443 YZZ 1.7759 + ZZZ -6.5743 + Hexadecapole Moments (Debye-Ang^3) + XXXX -166.9215 XXXY -6.4135 XXYY -36.1256 + XYYY -4.6553 YYYY -50.8625 XXXZ 26.8788 + XXYZ -0.2274 XYYZ 6.6246 YYYZ -4.2690 + XXZZ -41.9947 XYZZ -2.9842 YYZZ -20.5867 + XZZZ 19.7313 YZZZ -3.2138 ZZZZ -57.8140 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004159 0.0042515 0.0002926 -0.0001978 -0.0000193 -0.0000865 + 2 -0.0016057 0.0001826 -0.0026660 0.0000469 0.0001922 0.0000306 + 3 0.0018150 -0.0052540 -0.0014427 0.0000523 -0.0000299 0.0000045 + 7 8 9 10 + 1 -0.0012878 -0.0017292 -0.0015819 -0.0000576 + 2 0.0003156 0.0021299 0.0018369 -0.0004631 + 3 0.0026405 0.0001804 0.0019583 0.0000758 + Max gradient component = 5.254E-03 + RMS gradient = 1.706E-03 + Gradient time: CPU 6.01 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1962537621 -0.1333507403 -0.3883899556 + 2 C 0.0364914282 0.3914520321 0.4418935269 + 3 N -1.1977687374 -0.3920432937 0.3355221526 + 4 H 2.0968319426 0.4612148070 -0.2343117673 + 5 H 0.9542859683 -0.1191740075 -1.4517631987 + 6 H 1.4229133926 -1.1631500851 -0.1071531061 + 7 H -0.2018641359 1.4246790873 0.1858109800 + 8 H 0.3298804957 0.4301979785 1.4941936150 + 9 H -1.8249511795 0.0000233973 -0.3521093285 + 10 H -1.0080760836 -1.3514516427 0.0766648223 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150368514 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955647 0.028895 0.045059 0.071083 0.079021 0.082756 + 0.083537 0.110245 0.136075 0.159924 0.160000 0.166613 + 0.233808 0.331035 0.346170 0.347347 0.347460 0.347834 + 0.351580 0.365956 0.455671 0.465897 1.054888 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00081052 + Step Taken. Stepsize is 0.162433 + + Maximum Tolerance Cnvgd? + Gradient 0.002577 0.000300 NO + Displacement 0.085259 0.001200 NO + Energy change -0.000525 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.163874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1820187917 -0.1284588544 -0.3871578130 + 2 C 0.0289361522 0.3904505023 0.4596560500 + 3 N -1.2029154184 -0.3840671259 0.3379507289 + 4 H 2.0863641569 0.4624749343 -0.2379237486 + 5 H 0.9303842310 -0.1069798577 -1.4480296795 + 6 H 1.4112164699 -1.1608589285 -0.1171679679 + 7 H -0.1814085099 1.4227703729 0.1763679125 + 8 H 0.3378506388 0.4168201192 1.5085118116 + 9 H -1.7872525179 -0.0167431666 -0.3981219955 + 10 H -1.0011971413 -1.3470104627 0.1062724422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.1076827786 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521828 + N ( 3) 2.505799 1.460188 + H ( 4) 1.090557 2.173664 3.444942 + H ( 5) 1.090518 2.167789 2.795974 1.767746 + H ( 6) 1.091456 2.156383 2.764819 1.762277 1.764385 + H ( 7) 2.140749 1.090954 2.081885 2.497318 2.492967 3.049223 + H ( 8) 2.145580 1.093719 2.094181 2.471724 3.060490 2.506795 + H ( 9) 2.971392 2.049422 1.009049 3.906433 2.914790 3.408539 + H ( 10) 2.548485 2.050567 1.010755 3.595239 2.772100 2.429880 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.748191 + H ( 9) 2.231809 2.887783 + H ( 10) 2.889404 2.621149 1.625395 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000016 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22270 Cartesian) + Smallest overlap matrix eigenvalue = 7.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0955181258 3.50E-02 + 2 -134.9341120084 1.34E-02 + 3 -135.0987481504 3.99E-03 + 4 -135.1209371883 2.87E-03 + 5 -135.1505672820 2.79E-04 + 6 -135.1508483218 5.94E-05 + 7 -135.1508632976 9.12E-06 + 8 -135.1508636773 2.90E-06 + 9 -135.1508637099 8.65E-07 + 10 -135.1508637133 1.80E-07 + 11 -135.1508637135 3.92E-08 + 12 -135.1508637135 6.77E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.25 s wall 26.06 s + SCF energy in the final basis set = -135.1508637135 + Total energy in the final basis set = -135.1508637135 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.494 -0.458 -0.422 -0.401 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.162 0.170 0.224 + 0.257 0.291 0.307 0.356 0.363 0.370 0.435 0.459 + 0.470 0.479 0.502 0.509 0.526 0.534 0.554 0.590 + 0.593 0.615 0.634 0.655 0.742 0.797 0.825 0.857 + 0.884 0.976 0.980 1.008 1.029 1.049 1.097 1.118 + 1.132 1.147 1.173 1.183 1.213 1.217 1.266 1.271 + 1.322 1.324 1.357 1.374 1.398 1.442 1.467 1.518 + 1.531 1.560 1.605 1.635 1.689 1.750 1.857 1.864 + 2.233 2.292 2.309 2.361 2.421 2.433 2.498 2.534 + 2.574 2.645 2.648 2.683 2.790 2.795 2.825 2.846 + 2.875 2.916 2.938 2.989 3.002 3.061 3.078 3.093 + 3.095 3.114 3.152 3.161 3.212 3.234 3.268 3.283 + 3.316 3.362 3.381 3.400 3.426 3.444 3.447 3.495 + 3.508 3.516 3.528 3.601 3.632 3.687 3.712 3.748 + 3.752 3.779 3.817 3.823 3.850 3.882 3.925 3.938 + 3.955 3.981 3.999 4.022 4.026 4.083 4.086 4.128 + 4.155 4.201 4.204 4.235 4.244 4.301 4.310 4.356 + 4.399 4.440 4.484 4.691 4.711 4.729 4.775 4.810 + 4.825 4.848 4.890 4.936 4.985 5.036 5.118 5.158 + 5.199 5.259 5.274 5.303 5.317 5.368 5.384 5.451 + 5.493 5.549 5.675 5.758 5.766 5.798 5.818 5.901 + 5.987 6.071 6.159 6.728 11.950 12.877 13.470 + + Beta MOs + -- Occupied -- +-14.716 -10.555 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.494 -0.458 -0.422 -0.401 -0.301 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.162 0.170 0.224 + 0.257 0.291 0.307 0.356 0.363 0.370 0.435 0.459 + 0.470 0.479 0.502 0.509 0.526 0.534 0.554 0.590 + 0.593 0.615 0.634 0.655 0.742 0.797 0.825 0.857 + 0.884 0.976 0.980 1.008 1.029 1.049 1.097 1.118 + 1.132 1.147 1.173 1.183 1.213 1.217 1.266 1.271 + 1.322 1.324 1.357 1.374 1.398 1.442 1.467 1.518 + 1.531 1.560 1.605 1.635 1.689 1.750 1.857 1.864 + 2.233 2.292 2.309 2.361 2.421 2.433 2.498 2.534 + 2.574 2.645 2.648 2.683 2.790 2.795 2.825 2.846 + 2.875 2.916 2.938 2.989 3.002 3.061 3.078 3.093 + 3.095 3.114 3.152 3.161 3.212 3.234 3.268 3.283 + 3.316 3.362 3.381 3.400 3.426 3.444 3.447 3.495 + 3.508 3.516 3.528 3.601 3.632 3.687 3.712 3.748 + 3.752 3.779 3.817 3.823 3.850 3.882 3.925 3.938 + 3.955 3.981 3.999 4.022 4.026 4.083 4.086 4.128 + 4.155 4.201 4.204 4.235 4.244 4.301 4.310 4.356 + 4.399 4.440 4.484 4.691 4.711 4.729 4.775 4.810 + 4.825 4.848 4.890 4.936 4.985 5.036 5.118 5.158 + 5.199 5.259 5.274 5.303 5.317 5.368 5.384 5.451 + 5.493 5.549 5.675 5.758 5.766 5.798 5.818 5.901 + 5.987 6.071 6.159 6.728 11.950 12.877 13.470 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.330848 0.000000 + 2 C -0.112142 0.000000 + 3 N -0.418669 0.000000 + 4 H 0.100366 0.000000 + 5 H 0.105717 0.000000 + 6 H 0.101909 0.000000 + 7 H 0.106365 0.000000 + 8 H 0.103695 0.000000 + 9 H 0.173551 0.000000 + 10 H 0.170056 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.5809 Y -0.0150 Z -1.1631 + Tot 1.3002 + Quadrupole Moments (Debye-Ang) + XX -22.1009 XY -0.1591 YY -19.4257 + XZ 2.9975 YZ 0.1810 ZZ -22.0552 + Octopole Moments (Debye-Ang^2) + XXX -3.2868 XXY 2.4556 XYY -2.5280 + YYY 0.4045 XXZ -6.6319 XYZ -0.7409 + YYZ -1.9255 XZZ 0.1535 YZZ 1.6386 + ZZZ -6.7350 + Hexadecapole Moments (Debye-Ang^3) + XXXX -167.3972 XXXY -6.3112 XXYY -35.8906 + XYYY -4.6535 YYYY -50.6241 XXXZ 27.0914 + XXYZ -0.2673 XYYZ 6.4871 YYYZ -4.4949 + XXZZ -41.6439 XYZZ -2.9119 YYZZ -20.6320 + XZZZ 19.7537 YZZZ -3.2920 ZZZZ -58.3503 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012249 -0.0020707 0.0021167 0.0000396 0.0002703 -0.0003298 + 2 0.0005206 -0.0012650 -0.0026046 -0.0000135 -0.0000454 0.0002626 + 3 0.0004780 0.0005066 -0.0020937 0.0000989 -0.0000214 0.0001959 + 7 8 9 10 + 1 0.0011469 0.0004783 -0.0002617 -0.0001648 + 2 0.0000599 0.0008246 0.0009174 0.0013435 + 3 -0.0014802 0.0007337 0.0021813 -0.0005990 + Max gradient component = 2.605E-03 + RMS gradient = 1.109E-03 + Gradient time: CPU 6.04 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1820187917 -0.1284588544 -0.3871578130 + 2 C 0.0289361522 0.3904505023 0.4596560500 + 3 N -1.2029154184 -0.3840671259 0.3379507289 + 4 H 2.0863641569 0.4624749343 -0.2379237486 + 5 H 0.9303842310 -0.1069798577 -1.4480296795 + 6 H 1.4112164699 -1.1608589285 -0.1171679679 + 7 H -0.1814085099 1.4227703729 0.1763679125 + 8 H 0.3378506388 0.4168201192 1.5085118116 + 9 H -1.7872525179 -0.0167431666 -0.3981219955 + 10 H -1.0011971413 -1.3470104627 0.1062724422 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150863714 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939928 0.019295 0.045043 0.071909 0.079990 0.082934 + 0.083538 0.118971 0.136507 0.159994 0.160000 0.161316 + 0.167337 0.234950 0.332371 0.346211 0.347424 0.347501 + 0.347993 0.361752 0.367997 0.456055 0.474578 1.082135 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000120 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00016806 + Step Taken. Stepsize is 0.081038 + + Maximum Tolerance Cnvgd? + Gradient 0.001838 0.000300 NO + Displacement 0.046349 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.074960 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1787885757 -0.1278314191 -0.3868057955 + 2 C 0.0275256443 0.3912578183 0.4673329014 + 3 N -1.2080912333 -0.3785069564 0.3426652736 + 4 H 2.0838417651 0.4629240292 -0.2411928690 + 5 H 0.9194189264 -0.1018051210 -1.4458047584 + 6 H 1.4113649587 -1.1617281887 -0.1239770780 + 7 H -0.1769331459 1.4219029850 0.1749744357 + 8 H 0.3388222089 0.4118666083 1.5144146898 + 9 H -1.7680855315 -0.0257580309 -0.4203882394 + 10 H -1.0026553152 -1.3439241918 0.1191391803 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0718082000 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524603 + N ( 3) 2.508418 1.461105 + H ( 4) 1.090558 2.176139 3.447567 + H ( 5) 1.090609 2.167644 2.793114 1.768018 + H ( 6) 1.091839 2.162504 2.773579 1.762231 1.764278 + H ( 7) 2.134304 1.090645 2.081558 2.490771 2.480040 3.047493 + H ( 8) 2.147430 1.092571 2.095383 2.475855 3.060041 2.512146 + H ( 9) 2.948833 2.046013 1.010087 3.886935 2.877489 3.389276 + H ( 10) 2.548246 2.047772 1.012027 3.594580 2.772414 2.433063 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755072 + H ( 9) 2.232027 2.893793 + H ( 10) 2.886994 2.613266 1.616952 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22270 Cartesian) + Smallest overlap matrix eigenvalue = 7.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0916120504 3.49E-02 + 2 -134.9335502744 1.34E-02 + 3 -135.0987601273 3.99E-03 + 4 -135.1210474443 2.87E-03 + 5 -135.1506729144 2.84E-04 + 6 -135.1509635981 5.93E-05 + 7 -135.1509785588 9.08E-06 + 8 -135.1509789379 2.91E-06 + 9 -135.1509789707 8.76E-07 + 10 -135.1509789743 1.78E-07 + 11 -135.1509789745 3.96E-08 + 12 -135.1509789745 6.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.26 s wall 25.50 s + SCF energy in the final basis set = -135.1509789745 + Total energy in the final basis set = -135.1509789745 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.493 -0.459 -0.422 -0.401 -0.302 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.222 + 0.257 0.291 0.307 0.356 0.363 0.370 0.432 0.457 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.593 0.614 0.635 0.655 0.742 0.795 0.826 0.856 + 0.882 0.974 0.979 1.006 1.029 1.049 1.098 1.118 + 1.130 1.149 1.173 1.183 1.212 1.219 1.264 1.273 + 1.322 1.326 1.357 1.373 1.396 1.442 1.466 1.516 + 1.530 1.560 1.606 1.636 1.687 1.751 1.855 1.867 + 2.233 2.291 2.307 2.358 2.423 2.434 2.492 2.534 + 2.578 2.645 2.646 2.682 2.790 2.796 2.827 2.846 + 2.876 2.917 2.937 2.987 3.002 3.055 3.078 3.094 + 3.097 3.113 3.152 3.167 3.212 3.230 3.270 3.284 + 3.315 3.360 3.381 3.402 3.424 3.444 3.447 3.494 + 3.505 3.514 3.526 3.605 3.626 3.686 3.712 3.746 + 3.753 3.778 3.817 3.822 3.851 3.878 3.925 3.935 + 3.951 3.979 4.003 4.018 4.028 4.082 4.088 4.129 + 4.148 4.200 4.205 4.235 4.240 4.301 4.310 4.357 + 4.398 4.442 4.487 4.689 4.713 4.729 4.773 4.809 + 4.829 4.849 4.888 4.939 4.983 5.039 5.112 5.158 + 5.200 5.260 5.276 5.302 5.317 5.364 5.380 5.450 + 5.492 5.556 5.662 5.751 5.763 5.797 5.816 5.897 + 5.984 6.064 6.156 6.734 11.955 12.853 13.452 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.984 -0.824 -0.694 -0.568 -0.508 + -0.493 -0.459 -0.422 -0.401 -0.302 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.222 + 0.257 0.291 0.307 0.356 0.363 0.370 0.432 0.457 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.593 0.614 0.635 0.655 0.742 0.795 0.826 0.856 + 0.882 0.974 0.979 1.006 1.029 1.049 1.098 1.118 + 1.130 1.149 1.173 1.183 1.212 1.219 1.264 1.273 + 1.322 1.326 1.357 1.373 1.396 1.442 1.466 1.516 + 1.530 1.560 1.606 1.636 1.687 1.751 1.855 1.867 + 2.233 2.291 2.307 2.358 2.423 2.434 2.492 2.534 + 2.578 2.645 2.646 2.682 2.790 2.796 2.827 2.846 + 2.876 2.917 2.937 2.987 3.002 3.055 3.078 3.094 + 3.097 3.113 3.152 3.167 3.212 3.230 3.270 3.284 + 3.315 3.360 3.381 3.402 3.424 3.444 3.447 3.494 + 3.505 3.514 3.526 3.605 3.626 3.686 3.712 3.746 + 3.753 3.778 3.817 3.822 3.851 3.878 3.925 3.935 + 3.951 3.979 4.003 4.018 4.028 4.082 4.088 4.129 + 4.148 4.200 4.205 4.235 4.240 4.301 4.310 4.357 + 4.398 4.442 4.487 4.689 4.713 4.729 4.773 4.809 + 4.829 4.849 4.888 4.939 4.983 5.039 5.112 5.158 + 5.200 5.260 5.276 5.302 5.317 5.364 5.380 5.450 + 5.492 5.556 5.662 5.751 5.763 5.797 5.816 5.897 + 5.984 6.064 6.156 6.734 11.955 12.853 13.452 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331503 0.000000 + 2 C -0.114139 0.000000 + 3 N -0.414822 0.000000 + 4 H 0.100479 0.000000 + 5 H 0.105608 0.000000 + 6 H 0.101807 0.000000 + 7 H 0.107193 0.000000 + 8 H 0.105258 0.000000 + 9 H 0.171677 0.000000 + 10 H 0.168443 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6270 Y -0.0353 Z -1.1731 + Tot 1.3306 + Quadrupole Moments (Debye-Ang) + XX -22.2761 XY -0.1099 YY -19.4412 + XZ 3.0547 YZ 0.1429 ZZ -21.9907 + Octopole Moments (Debye-Ang^2) + XXX -2.6562 XXY 2.3403 XYY -2.4676 + YYY 0.3328 XXZ -6.7748 XYZ -0.7065 + YYZ -1.9688 XZZ 0.1537 YZZ 1.5770 + ZZZ -6.8422 + Hexadecapole Moments (Debye-Ang^3) + XXXX -168.3938 XXXY -6.1824 XXYY -35.8424 + XYYY -4.6438 YYYY -50.5506 XXXZ 27.3273 + XXYZ -0.2831 XYYZ 6.4618 YYYZ -4.5822 + XXZZ -41.6465 XYZZ -2.8563 YYZZ -20.6615 + XZZZ 19.9255 YZZZ -3.3366 ZZZZ -58.6573 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006161 -0.0032114 0.0018427 0.0000731 0.0001196 -0.0000728 + 2 0.0007413 -0.0002658 -0.0016985 -0.0000834 -0.0000525 0.0000266 + 3 -0.0001731 0.0031578 -0.0004176 0.0001383 -0.0000144 0.0000611 + 7 8 9 10 + 1 0.0014178 0.0007747 -0.0000198 -0.0003077 + 2 -0.0003455 0.0002618 0.0003093 0.0011066 + 3 -0.0027801 0.0003266 0.0014111 -0.0017096 + Max gradient component = 3.211E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 5.99 s wall 6.52 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1787885757 -0.1278314191 -0.3868057955 + 2 C 0.0275256443 0.3912578183 0.4673329014 + 3 N -1.2080912333 -0.3785069564 0.3426652736 + 4 H 2.0838417651 0.4629240292 -0.2411928690 + 5 H 0.9194189264 -0.1018051210 -1.4458047584 + 6 H 1.4113649587 -1.1617281887 -0.1239770780 + 7 H -0.1769331459 1.4219029850 0.1749744357 + 8 H 0.3388222089 0.4118666083 1.5144146898 + 9 H -1.7680855315 -0.0257580309 -0.4203882394 + 10 H -1.0026553152 -1.3439241918 0.1191391803 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150978974 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014655 0.045068 0.071277 0.079690 0.082602 0.083529 + 0.113398 0.136424 0.159743 0.159998 0.160000 0.162296 + 0.166067 0.232614 0.327884 0.345554 0.347140 0.347460 + 0.347657 0.348570 0.368089 0.454728 0.458586 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00008923 + Step Taken. Stepsize is 0.059065 + + Maximum Tolerance Cnvgd? + Gradient 0.001378 0.000300 NO + Displacement 0.030577 0.001200 NO + Energy change -0.000115 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.048427 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1777250691 -0.1285735259 -0.3869976267 + 2 C 0.0283534197 0.3924340481 0.4708148115 + 3 N -1.2122309630 -0.3742544897 0.3483355046 + 4 H 2.0828788596 0.4627206350 -0.2448007720 + 5 H 0.9128403906 -0.0998931339 -1.4446516025 + 6 H 1.4115097339 -1.1630754706 -0.1276429658 + 7 H -0.1779622875 1.4218805168 0.1769605123 + 8 H 0.3371407826 0.4088921966 1.5174530636 + 9 H -1.7541058238 -0.0314900659 -0.4342447132 + 10 H -1.0021523281 -1.3402431776 0.1251315286 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0236175901 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525892 + N ( 3) 2.512561 1.463510 + H ( 4) 1.090483 2.176722 3.451099 + H ( 5) 1.090696 2.166498 2.793923 1.767814 + H ( 6) 1.091840 2.165845 2.780793 1.762860 1.764522 + H ( 7) 2.135379 1.090264 2.079707 2.491841 2.476948 3.049787 + H ( 8) 2.149973 1.091363 2.093014 2.481136 3.060124 2.516285 + H ( 9) 2.933818 2.043528 1.011705 3.873317 2.852754 3.375739 + H ( 10) 2.546033 2.045387 1.013453 3.592345 2.769456 2.433320 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.757384 + H ( 9) 2.229369 2.894196 + H ( 10) 2.882933 2.606097 1.609711 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17785 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 7.77E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873297512 3.49E-02 + 2 -134.9329365994 1.34E-02 + 3 -135.0987121408 3.99E-03 + 4 -135.1210821892 2.87E-03 + 5 -135.1507155757 2.89E-04 + 6 -135.1510183048 5.92E-05 + 7 -135.1510332419 9.12E-06 + 8 -135.1510336249 2.97E-06 + 9 -135.1510336590 8.86E-07 + 10 -135.1510336627 1.78E-07 + 11 -135.1510336628 3.97E-08 + 12 -135.1510336628 6.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 25.73 s + SCF energy in the final basis set = -135.1510336628 + Total energy in the final basis set = -135.1510336628 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.985 -0.824 -0.694 -0.567 -0.507 + -0.493 -0.459 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.364 0.369 0.429 0.456 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.594 0.614 0.635 0.656 0.742 0.792 0.827 0.855 + 0.881 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.220 1.264 1.276 + 1.321 1.327 1.357 1.372 1.394 1.442 1.465 1.515 + 1.529 1.560 1.606 1.636 1.684 1.751 1.853 1.868 + 2.233 2.290 2.304 2.356 2.423 2.435 2.487 2.533 + 2.582 2.644 2.647 2.680 2.789 2.795 2.827 2.845 + 2.877 2.916 2.937 2.986 3.002 3.049 3.077 3.095 + 3.098 3.113 3.151 3.173 3.212 3.229 3.271 3.286 + 3.314 3.359 3.381 3.403 3.423 3.444 3.446 3.492 + 3.503 3.513 3.524 3.607 3.621 3.684 3.709 3.745 + 3.753 3.777 3.817 3.819 3.853 3.874 3.926 3.933 + 3.947 3.978 4.005 4.014 4.030 4.079 4.089 4.131 + 4.142 4.200 4.204 4.233 4.237 4.299 4.310 4.357 + 4.397 4.445 4.490 4.687 4.713 4.730 4.772 4.809 + 4.832 4.848 4.889 4.942 4.985 5.043 5.107 5.158 + 5.199 5.260 5.275 5.300 5.315 5.361 5.376 5.448 + 5.490 5.561 5.647 5.743 5.763 5.796 5.815 5.892 + 5.978 6.057 6.152 6.739 11.954 12.814 13.441 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.985 -0.824 -0.694 -0.567 -0.507 + -0.493 -0.459 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.364 0.369 0.429 0.456 + 0.469 0.480 0.502 0.509 0.526 0.534 0.553 0.589 + 0.594 0.614 0.635 0.656 0.742 0.792 0.827 0.855 + 0.881 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.220 1.264 1.276 + 1.321 1.327 1.357 1.372 1.394 1.442 1.465 1.515 + 1.529 1.560 1.606 1.636 1.684 1.751 1.853 1.868 + 2.233 2.290 2.304 2.356 2.423 2.435 2.487 2.533 + 2.582 2.644 2.647 2.680 2.789 2.795 2.827 2.845 + 2.877 2.916 2.937 2.986 3.002 3.049 3.077 3.095 + 3.098 3.113 3.151 3.173 3.212 3.229 3.271 3.286 + 3.314 3.359 3.381 3.403 3.423 3.444 3.446 3.492 + 3.503 3.513 3.524 3.607 3.621 3.684 3.709 3.745 + 3.753 3.777 3.817 3.819 3.853 3.874 3.926 3.933 + 3.947 3.978 4.005 4.014 4.030 4.079 4.089 4.131 + 4.142 4.200 4.204 4.233 4.237 4.299 4.310 4.357 + 4.397 4.445 4.490 4.687 4.713 4.730 4.772 4.809 + 4.832 4.848 4.889 4.942 4.985 5.043 5.107 5.158 + 5.199 5.260 5.275 5.300 5.315 5.361 5.376 5.448 + 5.490 5.561 5.647 5.743 5.763 5.796 5.815 5.892 + 5.978 6.057 6.152 6.739 11.954 12.814 13.441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331885 0.000000 + 2 C -0.116053 0.000000 + 3 N -0.411668 0.000000 + 4 H 0.100832 0.000000 + 5 H 0.105557 0.000000 + 6 H 0.102132 0.000000 + 7 H 0.107749 0.000000 + 8 H 0.106699 0.000000 + 9 H 0.169863 0.000000 + 10 H 0.166774 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6705 Y -0.0460 Z -1.1872 + Tot 1.3642 + Quadrupole Moments (Debye-Ang) + XX -22.4030 XY -0.0934 YY -19.4568 + XZ 3.0891 YZ 0.1330 ZZ -21.9532 + Octopole Moments (Debye-Ang^2) + XXX -2.1770 XXY 2.2793 XYY -2.4152 + YYY 0.3096 XXZ -6.8792 XYZ -0.7011 + YYZ -2.0043 XZZ 0.1577 YZZ 1.5435 + ZZZ -6.9342 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.2387 XXXY -6.0670 XXYY -35.8398 + XYYY -4.6529 YYYY -50.5390 XXXZ 27.5262 + XXYZ -0.2902 XYYZ 6.4759 YYYZ -4.6099 + XXZZ -41.7008 XYZZ -2.8135 YYZZ -20.6849 + XZZZ 20.1074 YZZZ -3.3623 ZZZZ -58.8767 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001412 -0.0023453 0.0010976 0.0000268 -0.0000369 0.0000478 + 2 0.0002879 0.0007256 -0.0008899 -0.0000421 0.0000317 -0.0000622 + 3 -0.0003858 0.0037827 0.0021142 0.0001381 0.0000150 -0.0000767 + 7 8 9 10 + 1 0.0009649 0.0003217 -0.0000289 -0.0001888 + 2 -0.0007178 -0.0001166 -0.0000092 0.0007926 + 3 -0.0030920 -0.0000869 0.0003411 -0.0027497 + Max gradient component = 3.783E-03 + RMS gradient = 1.246E-03 + Gradient time: CPU 6.03 s wall 6.43 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777250691 -0.1285735259 -0.3869976267 + 2 C 0.0283534197 0.3924340481 0.4708148115 + 3 N -1.2122309630 -0.3742544897 0.3483355046 + 4 H 2.0828788596 0.4627206350 -0.2448007720 + 5 H 0.9128403906 -0.0998931339 -1.4446516025 + 6 H 1.4115097339 -1.1630754706 -0.1276429658 + 7 H -0.1779622875 1.4218805168 0.1769605123 + 8 H 0.3371407826 0.4088921966 1.5174530636 + 9 H -1.7541058238 -0.0314900659 -0.4342447132 + 10 H -1.0021523281 -1.3402431776 0.1251315286 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151033663 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015363 0.045143 0.063704 0.077239 0.082524 0.083537 + 0.099193 0.136225 0.159672 0.159999 0.160338 0.162750 + 0.165698 0.230100 0.327983 0.341628 0.346805 0.347438 + 0.347545 0.348071 0.370632 0.453446 0.457542 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001510 + Step Taken. Stepsize is 0.016415 + + Maximum Tolerance Cnvgd? + Gradient 0.000719 0.000300 NO + Displacement 0.010401 0.001200 NO + Energy change -0.000055 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010861 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1778794689 -0.1290706938 -0.3871381357 + 2 C 0.0295006307 0.3929171134 0.4704444957 + 3 N -1.2132403569 -0.3738892963 0.3502829813 + 4 H 2.0830114741 0.4625793616 -0.2465714167 + 5 H 0.9123825477 -0.1008401547 -1.4446883999 + 6 H 1.4113340228 -1.1632904623 -0.1269560254 + 7 H -0.1799211504 1.4224638322 0.1792481720 + 8 H 0.3363564332 0.4088748866 1.5175313860 + 9 H -1.7515687985 -0.0319568845 -0.4358074304 + 10 H -1.0017374186 -1.3393901694 0.1240121138 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0021520149 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525350 + N ( 3) 2.514196 1.465209 + H ( 4) 1.090446 2.176206 3.452708 + H ( 5) 1.090733 2.165874 2.795488 1.767285 + H ( 6) 1.091699 2.165210 2.781960 1.763210 1.764702 + H ( 7) 2.138148 1.090238 2.079396 2.494707 2.480071 3.051554 + H ( 8) 2.150654 1.091241 2.091994 2.483092 3.060451 2.516271 + H ( 9) 2.931462 2.043042 1.012252 3.870967 2.849425 3.373316 + H ( 10) 2.544971 2.045570 1.013964 3.591671 2.767433 2.432470 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.756390 + H ( 9) 2.227938 2.892974 + H ( 10) 2.882060 2.605537 1.607802 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17785 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 7.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0856497930 3.49E-02 + 2 -134.9327130617 1.34E-02 + 3 -135.0986786042 4.00E-03 + 4 -135.1210762784 2.88E-03 + 5 -135.1507200839 2.91E-04 + 6 -135.1510272335 5.92E-05 + 7 -135.1510421809 9.17E-06 + 8 -135.1510425672 3.01E-06 + 9 -135.1510426023 8.88E-07 + 10 -135.1510426060 1.78E-07 + 11 -135.1510426061 3.96E-08 + 12 -135.1510426061 6.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.30 s wall 26.03 s + SCF energy in the final basis set = -135.1510426061 + Total energy in the final basis set = -135.1510426061 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.644 2.647 2.679 2.788 2.795 2.827 2.844 + 2.877 2.915 2.937 2.986 3.001 3.047 3.076 3.095 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.446 3.491 + 3.502 3.513 3.523 3.607 3.619 3.683 3.708 3.745 + 3.753 3.777 3.817 3.817 3.853 3.873 3.927 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.199 4.204 4.232 4.237 4.298 4.310 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.809 + 4.832 4.847 4.890 4.943 4.986 5.044 5.106 5.158 + 5.198 5.259 5.274 5.299 5.314 5.360 5.375 5.447 + 5.490 5.562 5.642 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.150 6.740 11.950 12.794 13.442 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.150 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.644 2.647 2.679 2.788 2.795 2.827 2.844 + 2.877 2.915 2.937 2.986 3.001 3.047 3.076 3.095 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.446 3.491 + 3.502 3.513 3.523 3.607 3.619 3.683 3.708 3.745 + 3.753 3.777 3.817 3.817 3.853 3.873 3.927 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.199 4.204 4.232 4.237 4.298 4.310 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.809 + 4.832 4.847 4.890 4.943 4.986 5.044 5.106 5.158 + 5.198 5.259 5.274 5.299 5.314 5.360 5.375 5.447 + 5.490 5.562 5.642 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.150 6.740 11.950 12.794 13.442 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331859 0.000000 + 2 C -0.116558 0.000000 + 3 N -0.411033 0.000000 + 4 H 0.100996 0.000000 + 5 H 0.105564 0.000000 + 6 H 0.102384 0.000000 + 7 H 0.107857 0.000000 + 8 H 0.107026 0.000000 + 9 H 0.169348 0.000000 + 10 H 0.166274 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6838 Y -0.0450 Z -1.1938 + Tot 1.3765 + Quadrupole Moments (Debye-Ang) + XX -22.4259 XY -0.0994 YY -19.4604 + XZ 3.0932 YZ 0.1412 ZZ -21.9514 + Octopole Moments (Debye-Ang^2) + XXX -2.0750 XXY 2.2821 XYY -2.4023 + YYY 0.3227 XXZ -6.9044 XYZ -0.7112 + YYZ -2.0123 XZZ 0.1648 YZZ 1.5457 + ZZZ -6.9608 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.4418 XXXY -6.0590 XXYY -35.8551 + XYYY -4.6751 YYYY -50.5647 XXXZ 27.5647 + XXYZ -0.2885 XYYZ 6.4925 YYYZ -4.5946 + XXZZ -41.7286 XYZZ -2.8131 YYZZ -20.6923 + XZZZ 20.1561 YZZZ -3.3595 ZZZZ -58.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002370 -0.0012066 0.0004740 -0.0000026 -0.0000392 0.0000127 + 2 0.0000137 0.0010167 -0.0008917 -0.0000003 0.0000913 -0.0000224 + 3 -0.0001830 0.0030875 0.0030321 0.0000849 0.0000160 -0.0000918 + 7 8 9 10 + 1 0.0006444 0.0000384 -0.0000173 -0.0001409 + 2 -0.0007204 -0.0001032 -0.0000173 0.0006336 + 3 -0.0028210 -0.0000754 -0.0000006 -0.0030487 + Max gradient component = 3.087E-03 + RMS gradient = 1.169E-03 + Gradient time: CPU 5.97 s wall 6.49 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1778794689 -0.1290706938 -0.3871381357 + 2 C 0.0295006307 0.3929171134 0.4704444957 + 3 N -1.2132403569 -0.3738892963 0.3502829813 + 4 H 2.0830114741 0.4625793616 -0.2465714167 + 5 H 0.9123825477 -0.1008401547 -1.4446883999 + 6 H 1.4113340228 -1.1632904623 -0.1269560254 + 7 H -0.1799211504 1.4224638322 0.1792481720 + 8 H 0.3363564332 0.4088748866 1.5175313860 + 9 H -1.7515687985 -0.0319568845 -0.4358074304 + 10 H -1.0017374186 -1.3393901694 0.1240121138 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151042606 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016300 0.042452 0.054309 0.076007 0.082621 0.083538 + 0.097993 0.136083 0.159815 0.160012 0.160357 0.161261 + 0.165720 0.231019 0.331480 0.341816 0.346805 0.347460 + 0.347519 0.347964 0.360781 0.455365 0.458889 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000148 + Step Taken. Stepsize is 0.005198 + + Maximum Tolerance Cnvgd? + Gradient 0.000185 0.000300 YES + Displacement 0.002122 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0030948830 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524812 + N ( 3) 2.514092 1.465599 + H ( 4) 1.090450 2.175859 3.452781 + H ( 5) 1.090747 2.165804 2.795760 1.766999 + H ( 6) 1.091651 2.164375 2.781426 1.763235 1.764730 + H ( 7) 2.139031 1.090285 2.079589 2.495527 2.482015 3.051882 + H ( 8) 2.150522 1.091362 2.091902 2.483388 3.060637 2.515415 + H ( 9) 2.931670 2.043073 1.012292 3.871075 2.850282 3.373521 + H ( 10) 2.544044 2.045578 1.013983 3.591021 2.766085 2.431506 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755682 + H ( 9) 2.227872 2.892563 + H ( 10) 2.882019 2.605881 1.607716 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17785 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 7.78E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0857266360 3.49E-02 + 2 -134.9327024286 1.34E-02 + 3 -135.0986705280 4.00E-03 + 4 -135.1210737266 2.88E-03 + 5 -135.1507207930 2.91E-04 + 6 -135.1510280962 5.93E-05 + 7 -135.1510430580 9.19E-06 + 8 -135.1510434452 3.02E-06 + 9 -135.1510434805 8.87E-07 + 10 -135.1510434841 1.78E-07 + 11 -135.1510434843 3.95E-08 + 12 -135.1510434843 6.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.33 s wall 25.51 s + SCF energy in the final basis set = -135.1510434843 + Total energy in the final basis set = -135.1510434843 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331826 0.000000 + 2 C -0.116537 0.000000 + 3 N -0.411041 0.000000 + 4 H 0.101007 0.000000 + 5 H 0.105588 0.000000 + 6 H 0.102440 0.000000 + 7 H 0.107833 0.000000 + 8 H 0.106988 0.000000 + 9 H 0.169327 0.000000 + 10 H 0.166221 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6853 Y -0.0431 Z -1.1953 + Tot 1.3785 + Quadrupole Moments (Debye-Ang) + XX -22.4233 XY -0.1045 YY -19.4612 + XZ 3.0916 YZ 0.1463 ZZ -21.9537 + Octopole Moments (Debye-Ang^2) + XXX -2.0776 XXY 2.2914 XYY -2.3995 + YYY 0.3329 XXZ -6.9056 XYZ -0.7170 + YYZ -2.0123 XZZ 0.1683 YZZ 1.5496 + ZZZ -6.9627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.4066 XXXY -6.0713 XXYY -35.8590 + XYYY -4.6848 YYYY -50.5786 XXXZ 27.5514 + XXYZ -0.2873 XYYZ 6.4968 YYYZ -4.5861 + XXZZ -41.7249 XYZZ -2.8177 YYZZ -20.6926 + XZZZ 20.1492 YZZZ -3.3568 ZZZZ -58.9045 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000822 -0.0008158 0.0003117 -0.0000057 -0.0000007 -0.0000166 + 2 -0.0000135 0.0009545 -0.0009949 0.0000127 0.0000999 0.0000048 + 3 -0.0000384 0.0026962 0.0031103 0.0000557 0.0000033 -0.0000752 + 7 8 9 10 + 1 0.0005802 -0.0000136 -0.0000052 -0.0001165 + 2 -0.0006699 -0.0000470 0.0000052 0.0006481 + 3 -0.0026716 -0.0000062 -0.0000183 -0.0030558 + Max gradient component = 3.110E-03 + RMS gradient = 1.116E-03 + Gradient time: CPU 6.01 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151043484 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 150.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016114 0.030805 0.061253 0.076294 0.082548 0.083490 + 0.103967 0.136196 0.157102 0.159996 0.160063 0.162247 + 0.165717 0.231171 0.323707 0.343505 0.346688 0.347434 + 0.347579 0.347645 0.353832 0.454179 0.457899 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002455 + + Maximum Tolerance Cnvgd? + Gradient 0.000046 0.000300 YES + Displacement 0.001240 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524812 + N ( 3) 2.514092 1.465599 + H ( 4) 1.090450 2.175859 3.452781 + H ( 5) 1.090747 2.165804 2.795760 1.766999 + H ( 6) 1.091651 2.164375 2.781426 1.763235 1.764730 + H ( 7) 2.139031 1.090285 2.079589 2.495527 2.482015 3.051882 + H ( 8) 2.150522 1.091362 2.091902 2.483388 3.060637 2.515415 + H ( 9) 2.931670 2.043073 1.012292 3.871075 2.850282 3.373521 + H ( 10) 2.544044 2.045578 1.013983 3.591021 2.766085 2.431506 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755682 + H ( 9) 2.227872 2.892563 + H ( 10) 2.882019 2.605881 1.607716 + + Final energy is -135.151043484299 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090285 +H 1 1.091362 2 107.172453 +N 1 1.465599 2 108.007998 3 -117.208115 0 +H 4 1.012292 1 109.724454 2 -35.047746 0 +H 4 1.013983 1 109.829848 2 -149.999985 0 +C 1 1.524812 2 108.621057 3 118.165560 0 +H 7 1.090450 1 111.526713 2 -60.389631 0 +H 7 1.090747 1 110.702579 2 60.156979 0 +H 7 1.091651 1 110.534605 2 179.685275 0 +$end + +PES scan, value: 150.0000 energy: -135.1510434843 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524812 + N ( 3) 2.514092 1.465599 + H ( 4) 1.090450 2.175859 3.452781 + H ( 5) 1.090747 2.165804 2.795760 1.766999 + H ( 6) 1.091651 2.164375 2.781426 1.763235 1.764730 + H ( 7) 2.139031 1.090285 2.079589 2.495527 2.482015 3.051882 + H ( 8) 2.150522 1.091362 2.091902 2.483388 3.060637 2.515415 + H ( 9) 2.931670 2.043073 1.012292 3.871075 2.850282 3.373521 + H ( 10) 2.544044 2.045578 1.013983 3.591021 2.766085 2.431506 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755682 + H ( 9) 2.227872 2.892563 + H ( 10) 2.882019 2.605881 1.607716 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000019 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0857266379 3.49E-02 + 2 -134.9327024305 1.34E-02 + 3 -135.0986705298 4.00E-03 + 4 -135.1210737285 2.88E-03 + 5 -135.1507207948 2.91E-04 + 6 -135.1510280981 5.93E-05 + 7 -135.1510430599 9.19E-06 + 8 -135.1510434470 3.02E-06 + 9 -135.1510434823 8.87E-07 + 10 -135.1510434860 1.78E-07 + 11 -135.1510434862 3.95E-08 + 12 -135.1510434862 6.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.89 s wall 24.58 s + SCF energy in the final basis set = -135.1510434862 + Total energy in the final basis set = -135.1510434862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.525 -0.984 -0.824 -0.694 -0.567 -0.506 + -0.492 -0.460 -0.422 -0.401 -0.304 + -- Virtual -- + 0.066 0.104 0.108 0.125 0.150 0.161 0.170 0.221 + 0.257 0.291 0.306 0.355 0.363 0.369 0.428 0.457 + 0.469 0.480 0.502 0.509 0.526 0.533 0.552 0.589 + 0.594 0.614 0.634 0.656 0.742 0.791 0.826 0.855 + 0.882 0.973 0.979 1.006 1.029 1.048 1.099 1.117 + 1.129 1.149 1.173 1.182 1.211 1.219 1.264 1.277 + 1.321 1.327 1.358 1.372 1.394 1.442 1.464 1.514 + 1.529 1.560 1.607 1.637 1.684 1.751 1.853 1.867 + 2.233 2.289 2.303 2.356 2.423 2.435 2.486 2.533 + 2.582 2.645 2.648 2.679 2.788 2.795 2.826 2.843 + 2.876 2.915 2.937 2.986 3.001 3.047 3.076 3.094 + 3.098 3.113 3.151 3.174 3.212 3.229 3.272 3.287 + 3.313 3.359 3.381 3.404 3.423 3.444 3.445 3.491 + 3.502 3.513 3.523 3.607 3.619 3.682 3.708 3.745 + 3.753 3.777 3.816 3.817 3.853 3.873 3.928 3.933 + 3.947 3.978 4.005 4.014 4.031 4.077 4.088 4.132 + 4.141 4.200 4.204 4.232 4.237 4.298 4.311 4.357 + 4.397 4.445 4.490 4.687 4.712 4.730 4.772 4.810 + 4.831 4.846 4.890 4.944 4.987 5.044 5.106 5.158 + 5.197 5.259 5.274 5.299 5.314 5.360 5.374 5.447 + 5.490 5.562 5.641 5.741 5.763 5.795 5.816 5.890 + 5.975 6.055 6.149 6.740 11.949 12.790 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.331826 0.000000 + 2 C -0.116537 0.000000 + 3 N -0.411041 0.000000 + 4 H 0.101007 0.000000 + 5 H 0.105588 0.000000 + 6 H 0.102440 0.000000 + 7 H 0.107833 0.000000 + 8 H 0.106988 0.000000 + 9 H 0.169327 0.000000 + 10 H 0.166221 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6853 Y -0.0431 Z -1.1953 + Tot 1.3785 + Quadrupole Moments (Debye-Ang) + XX -22.4233 XY -0.1045 YY -19.4612 + XZ 3.0916 YZ 0.1463 ZZ -21.9537 + Octopole Moments (Debye-Ang^2) + XXX -2.0776 XXY 2.2914 XYY -2.3995 + YYY 0.3329 XXZ -6.9056 XYZ -0.7170 + YYZ -2.0123 XZZ 0.1683 YZZ 1.5496 + ZZZ -6.9627 + Hexadecapole Moments (Debye-Ang^3) + XXXX -169.4066 XXXY -6.0713 XXYY -35.8590 + XYYY -4.6848 YYYY -50.5786 XXXZ 27.5514 + XXYZ -0.2873 XYYZ 6.4968 YYYZ -4.5861 + XXZZ -41.7249 XYZZ -2.8177 YYZZ -20.6926 + XZZZ 20.1492 YZZZ -3.3568 ZZZZ -58.9045 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000822 -0.0008158 0.0003117 -0.0000057 -0.0000007 -0.0000166 + 2 -0.0000135 0.0009545 -0.0009949 0.0000127 0.0000999 0.0000048 + 3 -0.0000384 0.0026962 0.0031103 0.0000557 0.0000033 -0.0000752 + 7 8 9 10 + 1 0.0005802 -0.0000136 -0.0000052 -0.0001165 + 2 -0.0006699 -0.0000470 0.0000052 0.0006481 + 3 -0.0026716 -0.0000062 -0.0000183 -0.0030558 + Max gradient component = 3.110E-03 + RMS gradient = 1.116E-03 + Gradient time: CPU 6.03 s wall 6.64 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1777829261 -0.1291753805 -0.3871309096 + 2 C 0.0298570045 0.3929871254 0.4699942810 + 3 N -1.2131760509 -0.3741796080 0.3503979819 + 4 H 2.0829324488 0.4626106549 -0.2472192536 + 5 H 0.9126841166 -0.1018028347 -1.4448182532 + 6 H 1.4111359878 -1.1631136219 -0.1259412904 + 7 H -0.1804456114 1.4228244837 0.1802907683 + 8 H 0.3363001672 0.4090544217 1.5173266544 + 9 H -1.7518668689 -0.0315563103 -0.4351954032 + 10 H -1.0012072666 -1.3392513977 0.1226531649 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151043486 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 150.000 160.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057447 0.071006 0.079743 0.082621 + 0.083454 0.104674 0.136696 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219955 0.299078 0.346225 0.346557 + 0.347264 0.347607 0.347798 0.362722 0.453120 0.455909 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01473121 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01529054 + Step Taken. Stepsize is 0.171957 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171953 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.235215 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1992682682 -0.1288423896 -0.4000906913 + 2 C 0.0388641361 0.3898285489 0.4420274974 + 3 N -1.2140406187 -0.3626971691 0.3328641887 + 4 H 2.1037098443 0.4590462200 -0.2404995987 + 5 H 0.9519558608 -0.0923199798 -1.4618062484 + 6 H 1.4252966479 -1.1655088044 -0.1432923285 + 7 H -0.2094839519 1.4287398368 0.2235214524 + 8 H 0.3198718864 0.4027775879 1.4965506034 + 9 H -1.7732339013 -0.0310142693 -0.4430136568 + 10 H -1.0382113187 -1.3516120485 0.1940965222 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.7964101047 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524703 + N ( 3) 2.532977 1.465600 + H ( 4) 1.090457 2.175827 3.465758 + H ( 5) 1.090751 2.165822 2.825860 1.766956 + H ( 6) 1.091655 2.164225 2.799524 1.763200 1.764728 + H ( 7) 2.190785 1.090302 2.056778 2.550782 2.550077 3.088233 + H ( 8) 2.157129 1.091399 2.071957 2.490499 3.065376 2.523999 + H ( 9) 2.974421 2.060123 1.012273 3.913038 2.910044 3.406979 + H ( 10) 2.618117 2.062566 1.013965 3.652263 2.878992 2.493459 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.718552 + H ( 9) 2.240639 2.886378 + H ( 10) 2.901381 2.572676 1.640166 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000017 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.42E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0785011479 3.48E-02 + 2 -134.9327809344 1.34E-02 + 3 -135.0984359200 4.00E-03 + 4 -135.1208339113 2.88E-03 + 5 -135.1505583767 2.89E-04 + 6 -135.1508608727 5.88E-05 + 7 -135.1508756587 9.06E-06 + 8 -135.1508760311 3.13E-06 + 9 -135.1508760692 8.58E-07 + 10 -135.1508760727 1.65E-07 + 11 -135.1508760729 4.03E-08 + 12 -135.1508760729 7.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.57 s + SCF energy in the final basis set = -135.1508760729 + Total energy in the final basis set = -135.1508760729 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.567 -0.506 + -0.489 -0.462 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.104 0.108 0.124 0.151 0.162 0.171 0.221 + 0.258 0.292 0.304 0.356 0.361 0.368 0.432 0.457 + 0.473 0.481 0.503 0.507 0.527 0.533 0.554 0.587 + 0.594 0.621 0.635 0.659 0.745 0.802 0.808 0.851 + 0.883 0.970 0.973 1.013 1.025 1.048 1.095 1.112 + 1.125 1.149 1.179 1.187 1.209 1.214 1.261 1.286 + 1.323 1.325 1.358 1.377 1.394 1.444 1.458 1.506 + 1.550 1.565 1.605 1.633 1.688 1.741 1.851 1.864 + 2.239 2.283 2.298 2.349 2.413 2.427 2.496 2.535 + 2.579 2.644 2.662 2.675 2.785 2.799 2.823 2.844 + 2.877 2.910 2.936 2.988 2.995 3.051 3.073 3.090 + 3.094 3.113 3.151 3.176 3.210 3.243 3.272 3.281 + 3.311 3.352 3.376 3.397 3.427 3.436 3.454 3.504 + 3.509 3.510 3.526 3.593 3.640 3.682 3.684 3.741 + 3.747 3.777 3.805 3.815 3.859 3.879 3.928 3.933 + 3.948 3.976 3.997 4.022 4.045 4.077 4.087 4.129 + 4.150 4.179 4.195 4.239 4.263 4.302 4.305 4.355 + 4.379 4.436 4.472 4.692 4.720 4.723 4.769 4.793 + 4.825 4.836 4.909 4.926 5.003 5.035 5.106 5.147 + 5.174 5.234 5.264 5.303 5.304 5.361 5.376 5.438 + 5.489 5.533 5.675 5.752 5.764 5.792 5.816 5.892 + 6.005 6.063 6.158 6.708 11.969 12.785 13.411 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.567 -0.506 + -0.489 -0.462 -0.423 -0.400 -0.300 + -- Virtual -- + 0.066 0.104 0.108 0.124 0.151 0.162 0.171 0.221 + 0.258 0.292 0.304 0.356 0.361 0.368 0.432 0.457 + 0.473 0.481 0.503 0.507 0.527 0.533 0.554 0.587 + 0.594 0.621 0.635 0.659 0.745 0.802 0.808 0.851 + 0.883 0.970 0.973 1.013 1.025 1.048 1.095 1.112 + 1.125 1.149 1.179 1.187 1.209 1.214 1.261 1.286 + 1.323 1.325 1.358 1.377 1.394 1.444 1.458 1.506 + 1.550 1.565 1.605 1.633 1.688 1.741 1.851 1.864 + 2.239 2.283 2.298 2.349 2.413 2.427 2.496 2.535 + 2.579 2.644 2.662 2.675 2.785 2.799 2.823 2.844 + 2.877 2.910 2.936 2.988 2.995 3.051 3.073 3.090 + 3.094 3.113 3.151 3.176 3.210 3.243 3.272 3.281 + 3.311 3.352 3.376 3.397 3.427 3.436 3.454 3.504 + 3.509 3.510 3.526 3.593 3.640 3.682 3.684 3.741 + 3.747 3.777 3.805 3.815 3.859 3.879 3.928 3.933 + 3.948 3.976 3.997 4.022 4.045 4.077 4.087 4.129 + 4.150 4.179 4.195 4.239 4.263 4.302 4.305 4.355 + 4.379 4.436 4.472 4.692 4.720 4.723 4.769 4.793 + 4.825 4.836 4.909 4.926 5.003 5.035 5.106 5.147 + 5.174 5.234 5.264 5.303 5.304 5.361 5.376 5.438 + 5.489 5.533 5.675 5.752 5.764 5.792 5.816 5.892 + 6.005 6.063 6.158 6.708 11.969 12.785 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325770 0.000000 + 2 C -0.120330 0.000000 + 3 N -0.427475 0.000000 + 4 H 0.101071 0.000000 + 5 H 0.104055 0.000000 + 6 H 0.103173 0.000000 + 7 H 0.109161 0.000000 + 8 H 0.109143 0.000000 + 9 H 0.175637 0.000000 + 10 H 0.171335 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6008 Y -0.1198 Z -1.0836 + Tot 1.2449 + Quadrupole Moments (Debye-Ang) + XX -22.1714 XY 0.0044 YY -19.3054 + XZ 2.9124 YZ -0.0008 ZZ -21.9650 + Octopole Moments (Debye-Ang^2) + XXX -2.9546 XXY 1.9087 XYY -2.8370 + YYY 0.0123 XXZ -6.5543 XYZ -0.4338 + YYZ -1.3185 XZZ -0.1105 YZZ 1.4381 + ZZZ -6.2409 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.2586 XXXY -5.3041 XXYY -35.8812 + XYYY -4.2662 YYYY -49.7724 XXXZ 27.9353 + XXYZ -0.6447 XYYZ 6.2351 YYYZ -4.6929 + XXZZ -42.0708 XYZZ -2.6205 YYZZ -20.3800 + XZZZ 20.2698 YZZZ -3.4262 ZZZZ -58.3728 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0028793 0.0059317 -0.0001716 0.0001652 -0.0003022 0.0006486 + 2 -0.0030507 0.0006277 -0.0004395 -0.0001115 0.0002787 -0.0003647 + 3 0.0015271 -0.0065783 0.0009265 -0.0001360 0.0000665 -0.0004310 + 7 8 9 10 + 1 -0.0037049 -0.0033260 -0.0025675 0.0004474 + 2 -0.0004624 0.0024533 0.0030563 -0.0019872 + 3 0.0041280 -0.0003897 0.0007612 0.0001258 + Max gradient component = 6.578E-03 + RMS gradient = 2.379E-03 + Gradient time: CPU 6.00 s wall 6.28 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1992682682 -0.1288423896 -0.4000906913 + 2 C 0.0388641361 0.3898285489 0.4420274974 + 3 N -1.2140406187 -0.3626971691 0.3328641887 + 4 H 2.1037098443 0.4590462200 -0.2404995987 + 5 H 0.9519558608 -0.0923199798 -1.4618062484 + 6 H 1.4252966479 -1.1655088044 -0.1432923285 + 7 H -0.2094839519 1.4287398368 0.2235214524 + 8 H 0.3198718864 0.4027775879 1.4965506034 + 9 H -1.7732339013 -0.0310142693 -0.4430136568 + 10 H -1.0382113187 -1.3516120485 0.1940965222 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.150876073 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 159.852 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964820 0.044998 0.064783 0.071057 0.080788 0.082750 + 0.083454 0.121037 0.139487 0.159999 0.161748 0.224361 + 0.303818 0.346246 0.347217 0.347266 0.347610 0.347986 + 0.364000 0.454161 0.458553 1.040150 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002567 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00069180 + Step Taken. Stepsize is 0.077467 + + Maximum Tolerance Cnvgd? + Gradient 0.005003 0.000300 NO + Displacement 0.033548 0.001200 NO + Energy change 0.000167 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.094675 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1878997083 -0.1248997531 -0.3990107529 + 2 C 0.0360865791 0.3915991254 0.4491527449 + 3 N -1.2126246262 -0.3632144847 0.3291301721 + 4 H 2.0949084303 0.4587234061 -0.2387871842 + 5 H 0.9392850452 -0.0847453279 -1.4602772403 + 6 H 1.4074839188 -1.1629898531 -0.1440593662 + 7 H -0.1905972703 1.4336395654 0.2199737033 + 8 H 0.3282824936 0.3979462222 1.5020514761 + 9 H -1.7543671685 -0.0460577497 -0.4630749563 + 10 H -1.0323602572 -1.3516036176 0.2052591441 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9559253986 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520798 + N ( 3) 2.519821 1.464045 + H ( 4) 1.090391 2.171754 3.455125 + H ( 5) 1.090737 2.165316 2.812515 1.767162 + H ( 6) 1.091260 2.156242 2.780021 1.763939 1.764724 + H ( 7) 2.170816 1.090760 2.070058 2.526749 2.530883 3.070646 + H ( 8) 2.150895 1.092710 2.080746 2.480964 3.062957 2.512146 + H ( 9) 2.944020 2.056557 1.010773 3.888706 2.872572 3.368473 + H ( 10) 2.607585 2.059082 1.012301 3.640641 2.875122 2.471930 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.727895 + H ( 9) 2.258636 2.897635 + H ( 10) 2.909701 2.567868 1.634752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000018 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2589 shell pairs + There are 17775 function pairs ( 22255 Cartesian) + Smallest overlap matrix eigenvalue = 8.34E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874472412 3.49E-02 + 2 -134.9338429668 1.34E-02 + 3 -135.0989836387 4.00E-03 + 4 -135.1213646457 2.88E-03 + 5 -135.1510727379 2.84E-04 + 6 -135.1513651730 5.91E-05 + 7 -135.1513801013 8.94E-06 + 8 -135.1513804663 3.05E-06 + 9 -135.1513805024 8.58E-07 + 10 -135.1513805059 1.61E-07 + 11 -135.1513805061 4.02E-08 + 12 -135.1513805062 7.49E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.08 s wall 26.69 s + SCF energy in the final basis set = -135.1513805062 + Total energy in the final basis set = -135.1513805062 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.507 + -0.489 -0.462 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.161 0.172 0.221 + 0.258 0.292 0.305 0.357 0.361 0.368 0.432 0.456 + 0.472 0.481 0.503 0.509 0.527 0.534 0.554 0.587 + 0.595 0.621 0.637 0.659 0.746 0.801 0.811 0.854 + 0.879 0.968 0.973 1.012 1.026 1.048 1.097 1.113 + 1.127 1.156 1.182 1.187 1.209 1.215 1.259 1.286 + 1.322 1.327 1.354 1.377 1.395 1.444 1.460 1.507 + 1.548 1.564 1.604 1.632 1.689 1.744 1.859 1.865 + 2.239 2.288 2.300 2.349 2.418 2.431 2.496 2.537 + 2.583 2.646 2.658 2.677 2.787 2.799 2.825 2.846 + 2.878 2.912 2.937 2.991 2.994 3.049 3.076 3.093 + 3.095 3.113 3.150 3.176 3.213 3.240 3.273 3.284 + 3.312 3.353 3.375 3.398 3.427 3.438 3.457 3.505 + 3.509 3.513 3.529 3.601 3.638 3.682 3.693 3.743 + 3.752 3.780 3.812 3.818 3.860 3.879 3.925 3.931 + 3.947 3.975 4.000 4.022 4.039 4.081 4.092 4.133 + 4.150 4.188 4.195 4.242 4.260 4.307 4.307 4.355 + 4.380 4.439 4.476 4.690 4.717 4.728 4.771 4.805 + 4.824 4.845 4.901 4.927 4.993 5.032 5.104 5.146 + 5.182 5.246 5.267 5.303 5.312 5.366 5.381 5.444 + 5.498 5.539 5.680 5.755 5.760 5.796 5.816 5.894 + 6.008 6.068 6.154 6.714 11.996 12.822 13.443 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.568 -0.507 + -0.489 -0.462 -0.423 -0.399 -0.300 + -- Virtual -- + 0.066 0.105 0.108 0.124 0.151 0.161 0.172 0.221 + 0.258 0.292 0.305 0.357 0.361 0.368 0.432 0.456 + 0.472 0.481 0.503 0.509 0.527 0.534 0.554 0.587 + 0.595 0.621 0.637 0.659 0.746 0.801 0.811 0.854 + 0.879 0.968 0.973 1.012 1.026 1.048 1.097 1.113 + 1.127 1.156 1.182 1.187 1.209 1.215 1.259 1.286 + 1.322 1.327 1.354 1.377 1.395 1.444 1.460 1.507 + 1.548 1.564 1.604 1.632 1.689 1.744 1.859 1.865 + 2.239 2.288 2.300 2.349 2.418 2.431 2.496 2.537 + 2.583 2.646 2.658 2.677 2.787 2.799 2.825 2.846 + 2.878 2.912 2.937 2.991 2.994 3.049 3.076 3.093 + 3.095 3.113 3.150 3.176 3.213 3.240 3.273 3.284 + 3.312 3.353 3.375 3.398 3.427 3.438 3.457 3.505 + 3.509 3.513 3.529 3.601 3.638 3.682 3.693 3.743 + 3.752 3.780 3.812 3.818 3.860 3.879 3.925 3.931 + 3.947 3.975 4.000 4.022 4.039 4.081 4.092 4.133 + 4.150 4.188 4.195 4.242 4.260 4.307 4.307 4.355 + 4.380 4.439 4.476 4.690 4.717 4.728 4.771 4.805 + 4.824 4.845 4.901 4.927 4.993 5.032 5.104 5.146 + 5.182 5.246 5.267 5.303 5.312 5.366 5.381 5.444 + 5.498 5.539 5.680 5.755 5.760 5.796 5.816 5.894 + 6.008 6.068 6.154 6.714 11.996 12.822 13.443 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.325193 0.000000 + 2 C -0.120611 0.000000 + 3 N -0.425456 0.000000 + 4 H 0.100124 0.000000 + 5 H 0.104044 0.000000 + 6 H 0.101878 0.000000 + 7 H 0.110134 0.000000 + 8 H 0.108825 0.000000 + 9 H 0.175058 0.000000 + 10 H 0.171197 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6238 Y -0.1337 Z -1.0760 + Tot 1.2510 + Quadrupole Moments (Debye-Ang) + XX -22.3266 XY 0.0824 YY -19.3038 + XZ 2.9514 YZ -0.0451 ZZ -21.8836 + Octopole Moments (Debye-Ang^2) + XXX -2.5671 XXY 1.8299 XYY -2.7703 + YYY -0.0411 XXZ -6.5792 XYZ -0.4092 + YYZ -1.3262 XZZ -0.1184 YZZ 1.3727 + ZZZ -6.2527 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.4849 XXXY -5.3837 XXYY -35.6939 + XYYY -4.3842 YYYY -49.7910 XXXZ 27.7154 + XXYZ -0.6384 XYYZ 6.1200 YYYZ -4.7953 + XXZZ -41.6412 XYZZ -2.6408 YYZZ -20.4092 + XZZZ 20.0208 YZZZ -3.4754 ZZZZ -58.4504 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003040 0.0040246 0.0004911 -0.0001880 -0.0000606 -0.0000690 + 2 -0.0015226 0.0001336 -0.0025857 0.0000447 0.0001697 0.0000375 + 3 0.0015974 -0.0046942 -0.0010233 0.0000402 -0.0000263 -0.0000027 + 7 8 9 10 + 1 -0.0012197 -0.0015469 -0.0015450 -0.0001905 + 2 0.0001705 0.0020502 0.0020222 -0.0005201 + 3 0.0023377 0.0002779 0.0014877 0.0000056 + Max gradient component = 4.694E-03 + RMS gradient = 1.570E-03 + Gradient time: CPU 5.98 s wall 6.58 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1878997083 -0.1248997531 -0.3990107529 + 2 C 0.0360865791 0.3915991254 0.4491527449 + 3 N -1.2126246262 -0.3632144847 0.3291301721 + 4 H 2.0949084303 0.4587234061 -0.2387871842 + 5 H 0.9392850452 -0.0847453279 -1.4602772403 + 6 H 1.4074839188 -1.1629898531 -0.1440593662 + 7 H -0.1905972703 1.4336395654 0.2199737033 + 8 H 0.3282824936 0.3979462222 1.5020514761 + 9 H -1.7543671685 -0.0460577497 -0.4630749563 + 10 H -1.0323602572 -1.3516036176 0.2052591441 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151380506 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.954570 0.030933 0.045014 0.071007 0.078943 0.082733 + 0.083457 0.109082 0.136480 0.159762 0.160000 0.165809 + 0.232758 0.329142 0.346260 0.347255 0.347473 0.347714 + 0.352269 0.364702 0.454211 0.465662 1.055662 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000002 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00065741 + Step Taken. Stepsize is 0.141495 + + Maximum Tolerance Cnvgd? + Gradient 0.002353 0.000300 NO + Displacement 0.075466 0.001200 NO + Energy change -0.000504 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.142405 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1753368554 -0.1203045601 -0.3980911473 + 2 C 0.0286185467 0.3918127823 0.4629880670 + 3 N -1.2175377370 -0.3559766169 0.3300457112 + 4 H 2.0865804633 0.4580327381 -0.2400043917 + 5 H 0.9208949493 -0.0724080454 -1.4575173337 + 6 H 1.3942825225 -1.1612002437 -0.1534697999 + 7 H -0.1717638129 1.4342667747 0.2113445001 + 8 H 0.3336306592 0.3851889503 1.5126389208 + 9 H -1.7189775079 -0.0669157768 -0.4978430658 + 10 H -1.0270680854 -1.3440984695 0.2302662797 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0861312357 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522723 + N ( 3) 2.512285 1.459373 + H ( 4) 1.090793 2.175728 3.450328 + H ( 5) 1.090605 2.167948 2.801551 1.767068 + H ( 6) 1.091440 2.157987 2.775568 1.763145 1.763549 + H ( 7) 2.145410 1.090957 2.076705 2.501373 2.499814 3.053202 + H ( 8) 2.148228 1.093089 2.086618 2.479899 3.062042 2.508430 + H ( 9) 2.896525 2.046392 1.010147 3.850237 2.808902 3.317897 + H ( 10) 2.596746 2.044999 1.011246 3.628173 2.874086 2.458382 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.746240 + H ( 9) 2.269442 2.908545 + H ( 10) 2.907098 2.546844 1.624832 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000020 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.23E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0944543495 3.50E-02 + 2 -134.9342238874 1.34E-02 + 3 -135.0993816239 4.00E-03 + 4 -135.1218709065 2.87E-03 + 5 -135.1514773539 2.82E-04 + 6 -135.1517652600 5.91E-05 + 7 -135.1517802073 8.75E-06 + 8 -135.1517805614 2.96E-06 + 9 -135.1517805952 8.69E-07 + 10 -135.1517805988 1.53E-07 + 11 -135.1517805990 3.99E-08 + 12 -135.1517805990 7.55E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.09 s wall 25.50 s + SCF energy in the final basis set = -135.1517805990 + Total energy in the final basis set = -135.1517805990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.507 + -0.488 -0.464 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.108 0.123 0.151 0.161 0.174 0.219 + 0.259 0.291 0.305 0.357 0.363 0.368 0.428 0.454 + 0.469 0.481 0.502 0.511 0.527 0.534 0.553 0.587 + 0.595 0.619 0.639 0.661 0.748 0.800 0.816 0.855 + 0.876 0.966 0.972 1.008 1.027 1.050 1.099 1.113 + 1.128 1.164 1.183 1.188 1.208 1.218 1.256 1.287 + 1.322 1.330 1.349 1.375 1.396 1.443 1.464 1.505 + 1.547 1.563 1.605 1.630 1.689 1.750 1.862 1.871 + 2.239 2.290 2.299 2.346 2.421 2.437 2.491 2.539 + 2.591 2.649 2.654 2.679 2.791 2.799 2.828 2.848 + 2.880 2.916 2.938 2.989 2.997 3.037 3.077 3.093 + 3.101 3.111 3.148 3.183 3.217 3.234 3.272 3.291 + 3.313 3.351 3.375 3.399 3.427 3.442 3.461 3.501 + 3.506 3.517 3.530 3.612 3.632 3.680 3.701 3.741 + 3.756 3.780 3.817 3.823 3.858 3.878 3.921 3.925 + 3.944 3.969 4.005 4.021 4.033 4.084 4.100 4.134 + 4.147 4.194 4.198 4.241 4.258 4.307 4.313 4.356 + 4.380 4.445 4.484 4.687 4.720 4.734 4.770 4.811 + 4.829 4.854 4.891 4.932 4.984 5.034 5.100 5.146 + 5.191 5.255 5.271 5.303 5.317 5.364 5.382 5.448 + 5.503 5.550 5.679 5.754 5.761 5.799 5.814 5.896 + 6.012 6.068 6.156 6.723 12.035 12.861 13.444 + + Beta MOs + -- Occupied -- +-14.717 -10.556 -10.524 -0.985 -0.824 -0.694 -0.570 -0.507 + -0.488 -0.464 -0.422 -0.399 -0.302 + -- Virtual -- + 0.066 0.105 0.108 0.123 0.151 0.161 0.174 0.219 + 0.259 0.291 0.305 0.357 0.363 0.368 0.428 0.454 + 0.469 0.481 0.502 0.511 0.527 0.534 0.553 0.587 + 0.595 0.619 0.639 0.661 0.748 0.800 0.816 0.855 + 0.876 0.966 0.972 1.008 1.027 1.050 1.099 1.113 + 1.128 1.164 1.183 1.188 1.208 1.218 1.256 1.287 + 1.322 1.330 1.349 1.375 1.396 1.443 1.464 1.505 + 1.547 1.563 1.605 1.630 1.689 1.750 1.862 1.871 + 2.239 2.290 2.299 2.346 2.421 2.437 2.491 2.539 + 2.591 2.649 2.654 2.679 2.791 2.799 2.828 2.848 + 2.880 2.916 2.938 2.989 2.997 3.037 3.077 3.093 + 3.101 3.111 3.148 3.183 3.217 3.234 3.272 3.291 + 3.313 3.351 3.375 3.399 3.427 3.442 3.461 3.501 + 3.506 3.517 3.530 3.612 3.632 3.680 3.701 3.741 + 3.756 3.780 3.817 3.823 3.858 3.878 3.921 3.925 + 3.944 3.969 4.005 4.021 4.033 4.084 4.100 4.134 + 4.147 4.194 4.198 4.241 4.258 4.307 4.313 4.356 + 4.380 4.445 4.484 4.687 4.720 4.734 4.770 4.811 + 4.829 4.854 4.891 4.932 4.984 5.034 5.100 5.146 + 5.191 5.255 5.271 5.303 5.317 5.364 5.382 5.448 + 5.503 5.550 5.679 5.754 5.761 5.799 5.814 5.896 + 6.012 6.068 6.156 6.723 12.035 12.861 13.444 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.326460 0.000000 + 2 C -0.122401 0.000000 + 3 N -0.418617 0.000000 + 4 H 0.099712 0.000000 + 5 H 0.104163 0.000000 + 6 H 0.100378 0.000000 + 7 H 0.111018 0.000000 + 8 H 0.109587 0.000000 + 9 H 0.173003 0.000000 + 10 H 0.169617 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6794 Y -0.1729 Z -1.0733 + Tot 1.2820 + Quadrupole Moments (Debye-Ang) + XX -22.6138 XY 0.1911 YY -19.3466 + XZ 3.0092 YZ -0.1344 ZZ -21.7436 + Octopole Moments (Debye-Ang^2) + XXX -1.5800 XXY 1.6581 XYY -2.6353 + YYY -0.1648 XXZ -6.6918 XYZ -0.3497 + YYZ -1.3901 XZZ -0.1270 YZZ 1.2239 + ZZZ -6.3539 + Hexadecapole Moments (Debye-Ang^3) + XXXX -170.8080 XXXY -5.2588 XXYY -35.5149 + XYYY -4.4128 YYYY -49.6774 XXXZ 27.7186 + XXYZ -0.6520 XYYZ 6.0239 YYYZ -4.9693 + XXZZ -41.2939 XYZZ -2.5559 YYZZ -20.4436 + XZZZ 20.0254 YZZZ -3.5623 ZZZZ -58.8364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009865 -0.0016829 0.0018741 0.0000684 0.0002526 -0.0002861 + 2 0.0004656 -0.0012100 -0.0022498 -0.0000327 -0.0000565 0.0002009 + 3 0.0004703 0.0000356 -0.0013805 0.0000394 0.0000030 0.0001850 + 7 8 9 10 + 1 0.0010027 0.0003022 -0.0005563 0.0000119 + 2 0.0000853 0.0007226 0.0007672 0.0013074 + 3 -0.0010915 0.0006490 0.0017504 -0.0006606 + Max gradient component = 2.250E-03 + RMS gradient = 9.267E-04 + Gradient time: CPU 6.00 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1753368554 -0.1203045601 -0.3980911473 + 2 C 0.0286185467 0.3918127823 0.4629880670 + 3 N -1.2175377370 -0.3559766169 0.3300457112 + 4 H 2.0865804633 0.4580327381 -0.2400043917 + 5 H 0.9208949493 -0.0724080454 -1.4575173337 + 6 H 1.3942825225 -1.1612002437 -0.1534697999 + 7 H -0.1717638129 1.4342667747 0.2113445001 + 8 H 0.3336306592 0.3851889503 1.5126389208 + 9 H -1.7189775079 -0.0669157768 -0.4978430658 + 10 H -1.0270680854 -1.3440984695 0.2302662797 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151780599 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.941835 0.020456 0.045024 0.071203 0.079776 0.082892 + 0.083457 0.117582 0.137358 0.159928 0.160000 0.162602 + 0.166631 0.233576 0.330109 0.346288 0.347279 0.347642 + 0.347715 0.357618 0.369955 0.454726 0.475082 1.078103 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000059 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00013277 + Step Taken. Stepsize is 0.071168 + + Maximum Tolerance Cnvgd? + Gradient 0.001552 0.000300 NO + Displacement 0.040760 0.001200 NO + Energy change -0.000400 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.068441 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1721496167 -0.1197457831 -0.3978541210 + 2 C 0.0271592507 0.3925971642 0.4696084212 + 3 N -1.2219797844 -0.3511799877 0.3332302524 + 4 H 2.0839513605 0.4584318393 -0.2426311896 + 5 H 0.9110359177 -0.0676606045 -1.4555873901 + 6 H 1.3938178777 -1.1618727416 -0.1596195838 + 7 H -0.1683800715 1.4337749074 0.2097441081 + 8 H 0.3344840708 0.3808710479 1.5174825729 + 9 H -1.6978015417 -0.0756342112 -0.5152695363 + 10 H -1.0304398432 -1.3411840978 0.2412542068 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0594635036 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525120 + N ( 3) 2.513941 1.460189 + H ( 4) 1.090764 2.177616 3.451995 + H ( 5) 1.090730 2.167822 2.798215 1.767418 + H ( 6) 1.091751 2.163345 2.782539 1.763111 1.763494 + H ( 7) 2.140005 1.090787 2.076388 2.495783 2.488529 3.051930 + H ( 8) 2.149608 1.092074 2.088284 2.482872 3.061493 2.512950 + H ( 9) 2.872691 2.040763 1.011080 3.828996 2.773138 3.296136 + H ( 10) 2.598417 2.043688 1.012549 3.629352 2.875841 2.463712 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.752615 + H ( 9) 2.267838 2.910440 + H ( 10) 2.905949 2.541112 1.618430 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0910624427 3.49E-02 + 2 -134.9337034676 1.34E-02 + 3 -135.0993752470 4.00E-03 + 4 -135.1219553988 2.87E-03 + 5 -135.1515616023 2.86E-04 + 6 -135.1518583658 5.90E-05 + 7 -135.1518732759 8.72E-06 + 8 -135.1518736294 2.96E-06 + 9 -135.1518736633 8.79E-07 + 10 -135.1518736670 1.51E-07 + 11 -135.1518736672 3.98E-08 + 12 -135.1518736672 7.63E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.17 s wall 26.10 s + SCF energy in the final basis set = -135.1518736672 + Total energy in the final basis set = -135.1518736672 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.507 + -0.488 -0.464 -0.422 -0.400 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.123 0.150 0.160 0.174 0.218 + 0.258 0.291 0.305 0.357 0.363 0.368 0.425 0.453 + 0.468 0.481 0.502 0.511 0.527 0.534 0.552 0.587 + 0.595 0.619 0.638 0.663 0.748 0.798 0.817 0.854 + 0.875 0.964 0.972 1.007 1.027 1.051 1.100 1.112 + 1.128 1.166 1.182 1.188 1.207 1.220 1.255 1.289 + 1.321 1.331 1.348 1.373 1.396 1.442 1.464 1.504 + 1.547 1.563 1.605 1.630 1.687 1.751 1.860 1.872 + 2.239 2.288 2.298 2.345 2.421 2.439 2.486 2.539 + 2.594 2.650 2.654 2.677 2.792 2.798 2.829 2.847 + 2.881 2.916 2.937 2.988 2.997 3.029 3.075 3.095 + 3.103 3.111 3.147 3.189 3.217 3.232 3.273 3.294 + 3.312 3.348 3.374 3.399 3.427 3.442 3.462 3.498 + 3.505 3.516 3.528 3.617 3.627 3.676 3.701 3.740 + 3.758 3.779 3.817 3.823 3.857 3.875 3.921 3.921 + 3.940 3.966 4.007 4.018 4.033 4.083 4.100 4.132 + 4.143 4.193 4.200 4.239 4.256 4.305 4.313 4.356 + 4.380 4.449 4.486 4.685 4.721 4.736 4.768 4.810 + 4.834 4.853 4.888 4.934 4.981 5.037 5.097 5.144 + 5.193 5.256 5.271 5.303 5.315 5.360 5.378 5.448 + 5.503 5.555 5.668 5.748 5.760 5.799 5.813 5.892 + 6.009 6.062 6.152 6.728 12.043 12.837 13.430 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.507 + -0.488 -0.464 -0.422 -0.400 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.123 0.150 0.160 0.174 0.218 + 0.258 0.291 0.305 0.357 0.363 0.368 0.425 0.453 + 0.468 0.481 0.502 0.511 0.527 0.534 0.552 0.587 + 0.595 0.619 0.638 0.663 0.748 0.798 0.817 0.854 + 0.875 0.964 0.972 1.007 1.027 1.051 1.100 1.112 + 1.128 1.166 1.182 1.188 1.207 1.220 1.255 1.289 + 1.321 1.331 1.348 1.373 1.396 1.442 1.464 1.504 + 1.547 1.563 1.605 1.630 1.687 1.751 1.860 1.872 + 2.239 2.288 2.298 2.345 2.421 2.439 2.486 2.539 + 2.594 2.650 2.654 2.677 2.792 2.798 2.829 2.847 + 2.881 2.916 2.937 2.988 2.997 3.029 3.075 3.095 + 3.103 3.111 3.147 3.189 3.217 3.232 3.273 3.294 + 3.312 3.348 3.374 3.399 3.427 3.442 3.462 3.498 + 3.505 3.516 3.528 3.617 3.627 3.676 3.701 3.740 + 3.758 3.779 3.817 3.823 3.857 3.875 3.921 3.921 + 3.940 3.966 4.007 4.018 4.033 4.083 4.100 4.132 + 4.143 4.193 4.200 4.239 4.256 4.305 4.313 4.356 + 4.380 4.449 4.486 4.685 4.721 4.736 4.768 4.810 + 4.834 4.853 4.888 4.934 4.981 5.037 5.097 5.144 + 5.193 5.256 5.271 5.303 5.315 5.360 5.378 5.448 + 5.503 5.555 5.668 5.748 5.760 5.799 5.813 5.892 + 6.009 6.062 6.152 6.728 12.043 12.837 13.430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327281 0.000000 + 2 C -0.123995 0.000000 + 3 N -0.415282 0.000000 + 4 H 0.099894 0.000000 + 5 H 0.104075 0.000000 + 6 H 0.100434 0.000000 + 7 H 0.111666 0.000000 + 8 H 0.110709 0.000000 + 9 H 0.171366 0.000000 + 10 H 0.168414 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7218 Y -0.1934 Z -1.0759 + Tot 1.3099 + Quadrupole Moments (Debye-Ang) + XX -22.7757 XY 0.2396 YY -19.3610 + XZ 3.0342 YZ -0.1632 ZZ -21.6788 + Octopole Moments (Debye-Ang^2) + XXX -0.9893 XXY 1.5469 XYY -2.5852 + YYY -0.2290 XXZ -6.7508 XYZ -0.3213 + YYZ -1.4312 XZZ -0.1378 YZZ 1.1592 + ZZZ -6.4298 + Hexadecapole Moments (Debye-Ang^3) + XXXX -171.6614 XXXY -5.1350 XXYY -35.4486 + XYYY -4.3985 YYYY -49.6349 XXXZ 27.7939 + XXYZ -0.6723 XYYZ 6.0026 YYYZ -5.0447 + XXZZ -41.2688 XYZZ -2.4961 YYZZ -20.4691 + XZZZ 20.1497 YZZZ -3.6152 ZZZZ -59.0846 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004516 -0.0027946 0.0016032 0.0000728 0.0001273 -0.0000630 + 2 0.0006370 -0.0002641 -0.0013279 -0.0000896 -0.0000694 -0.0000005 + 3 -0.0001150 0.0022435 0.0000125 0.0000989 -0.0000199 0.0000571 + 7 8 9 10 + 1 0.0011878 0.0005829 -0.0001997 -0.0000651 + 2 -0.0001956 0.0002025 0.0003146 0.0007931 + 3 -0.0022214 0.0002490 0.0011914 -0.0014961 + Max gradient component = 2.795E-03 + RMS gradient = 9.862E-04 + Gradient time: CPU 6.05 s wall 6.46 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1721496167 -0.1197457831 -0.3978541210 + 2 C 0.0271592507 0.3925971642 0.4696084212 + 3 N -1.2219797844 -0.3511799877 0.3332302524 + 4 H 2.0839513605 0.4584318393 -0.2426311896 + 5 H 0.9110359177 -0.0676606045 -1.4555873901 + 6 H 1.3938178777 -1.1618727416 -0.1596195838 + 7 H -0.1683800715 1.4337749074 0.2097441081 + 8 H 0.3344840708 0.3808710479 1.5174825729 + 9 H -1.6978015417 -0.0756342112 -0.5152695363 + 10 H -1.0304398432 -1.3411840978 0.2412542068 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151873667 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014199 0.045103 0.071043 0.079955 0.082577 0.083457 + 0.113545 0.137027 0.159121 0.159975 0.160000 0.162567 + 0.165561 0.232469 0.327198 0.346055 0.347252 0.347444 + 0.347774 0.349240 0.368239 0.455153 0.458222 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00007099 + Step Taken. Stepsize is 0.056852 + + Maximum Tolerance Cnvgd? + Gradient 0.001163 0.000300 NO + Displacement 0.030128 0.001200 NO + Energy change -0.000093 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.051840 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1704507869 -0.1204213240 -0.3978021985 + 2 C 0.0278964936 0.3934411413 0.4738225554 + 3 N -1.2258967596 -0.3468391884 0.3369304508 + 4 H 2.0823752419 0.4584873784 -0.2465825099 + 5 H 0.9029223068 -0.0656141953 -1.4539069782 + 6 H 1.3935809158 -1.1630074120 -0.1632312798 + 7 H -0.1691325301 1.4333422729 0.2112139499 + 8 H 0.3334128082 0.3784395680 1.5211449421 + 9 H -1.6803200346 -0.0816733589 -0.5281783026 + 10 H -1.0312923756 -1.3377573492 0.2469471114 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0246114638 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.526176 + N ( 3) 2.516660 1.462447 + H ( 4) 1.090692 2.178095 3.454519 + H ( 5) 1.090840 2.166228 2.796079 1.767321 + H ( 6) 1.091694 2.166440 2.788899 1.763698 1.763763 + H ( 7) 2.139992 1.090494 2.074030 2.495838 2.483707 3.053410 + H ( 8) 2.152174 1.091077 2.088023 2.487999 3.061447 2.517367 + H ( 9) 2.854014 2.036601 1.012535 3.811685 2.744152 3.278923 + H ( 10) 2.597168 2.042156 1.013847 3.628359 2.872706 2.465521 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.755361 + H ( 9) 2.263992 2.909734 + H ( 10) 2.902342 2.536007 1.612391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873865034 3.49E-02 + 2 -134.9331267386 1.34E-02 + 3 -135.0993131717 4.00E-03 + 4 -135.1219769002 2.87E-03 + 5 -135.1515913285 2.91E-04 + 6 -135.1518994155 5.89E-05 + 7 -135.1519142838 8.75E-06 + 8 -135.1519146399 3.02E-06 + 9 -135.1519146751 8.85E-07 + 10 -135.1519146788 1.50E-07 + 11 -135.1519146791 3.96E-08 + 12 -135.1519146791 7.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.20 s wall 26.04 s + SCF energy in the final basis set = -135.1519146791 + Total energy in the final basis set = -135.1519146791 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.368 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.637 0.664 0.748 0.795 0.818 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.128 1.167 1.181 1.188 1.207 1.221 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.441 1.463 1.502 + 1.547 1.563 1.606 1.629 1.685 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.482 2.539 + 2.597 2.650 2.656 2.675 2.792 2.797 2.830 2.846 + 2.883 2.916 2.937 2.986 2.996 3.022 3.073 3.095 + 3.104 3.112 3.146 3.195 3.217 3.231 3.274 3.296 + 3.312 3.346 3.374 3.400 3.428 3.441 3.462 3.495 + 3.505 3.514 3.526 3.619 3.623 3.672 3.700 3.741 + 3.759 3.778 3.816 3.821 3.856 3.873 3.918 3.922 + 3.938 3.965 4.007 4.017 4.035 4.080 4.098 4.131 + 4.140 4.193 4.200 4.236 4.254 4.302 4.313 4.357 + 4.381 4.454 4.489 4.685 4.721 4.737 4.767 4.809 + 4.836 4.852 4.888 4.937 4.982 5.040 5.095 5.142 + 5.192 5.255 5.270 5.301 5.313 5.356 5.375 5.447 + 5.503 5.560 5.655 5.742 5.761 5.798 5.812 5.887 + 6.004 6.056 6.148 6.732 12.046 12.799 13.423 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.368 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.637 0.664 0.748 0.795 0.818 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.128 1.167 1.181 1.188 1.207 1.221 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.441 1.463 1.502 + 1.547 1.563 1.606 1.629 1.685 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.482 2.539 + 2.597 2.650 2.656 2.675 2.792 2.797 2.830 2.846 + 2.883 2.916 2.937 2.986 2.996 3.022 3.073 3.095 + 3.104 3.112 3.146 3.195 3.217 3.231 3.274 3.296 + 3.312 3.346 3.374 3.400 3.428 3.441 3.462 3.495 + 3.505 3.514 3.526 3.619 3.623 3.672 3.700 3.741 + 3.759 3.778 3.816 3.821 3.856 3.873 3.918 3.922 + 3.938 3.965 4.007 4.017 4.035 4.080 4.098 4.131 + 4.140 4.193 4.200 4.236 4.254 4.302 4.313 4.357 + 4.381 4.454 4.489 4.685 4.721 4.737 4.767 4.809 + 4.836 4.852 4.888 4.937 4.982 5.040 5.095 5.142 + 5.192 5.255 5.270 5.301 5.313 5.356 5.375 5.447 + 5.503 5.560 5.655 5.742 5.761 5.798 5.812 5.887 + 6.004 6.056 6.148 6.732 12.046 12.799 13.423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327731 0.000000 + 2 C -0.125550 0.000000 + 3 N -0.412466 0.000000 + 4 H 0.100221 0.000000 + 5 H 0.104009 0.000000 + 6 H 0.100805 0.000000 + 7 H 0.112169 0.000000 + 8 H 0.111783 0.000000 + 9 H 0.169768 0.000000 + 10 H 0.166991 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7658 Y -0.2065 Z -1.0832 + Tot 1.3425 + Quadrupole Moments (Debye-Ang) + XX -22.9077 XY 0.2614 YY -19.3756 + XZ 3.0483 YZ -0.1716 ZZ -21.6330 + Octopole Moments (Debye-Ang^2) + XXX -0.4931 XXY 1.4815 XYY -2.5364 + YYY -0.2606 XXZ -6.8029 XYZ -0.3147 + YYZ -1.4688 XZZ -0.1444 YZZ 1.1206 + ZZZ -6.4995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4102 XXXY -5.0173 XXYY -35.4150 + XYYY -4.3957 YYYY -49.6189 XXXZ 27.8466 + XXYZ -0.6909 XYYZ 6.0036 YYYZ -5.0863 + XXZZ -41.2843 XYZZ -2.4435 YYZZ -20.4881 + XZZZ 20.2652 YZZZ -3.6612 ZZZZ -59.2766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001532 -0.0019975 0.0006432 0.0000228 -0.0000338 0.0000314 + 2 0.0002415 0.0005208 -0.0005077 -0.0000404 0.0000164 -0.0000409 + 3 -0.0003575 0.0030598 0.0020211 0.0001101 -0.0000108 -0.0000700 + 7 8 9 10 + 1 0.0007343 0.0003249 0.0000457 0.0000756 + 2 -0.0005473 -0.0000731 0.0000594 0.0003713 + 3 -0.0026331 -0.0000994 0.0002739 -0.0022940 + Max gradient component = 3.060E-03 + RMS gradient = 1.033E-03 + Gradient time: CPU 5.96 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1704507869 -0.1204213240 -0.3978021985 + 2 C 0.0278964936 0.3934411413 0.4738225554 + 3 N -1.2258967596 -0.3468391884 0.3369304508 + 4 H 2.0823752419 0.4584873784 -0.2465825099 + 5 H 0.9029223068 -0.0656141953 -1.4539069782 + 6 H 1.3935809158 -1.1630074120 -0.1632312798 + 7 H -0.1691325301 1.4333422729 0.2112139499 + 8 H 0.3334128082 0.3784395680 1.5211449421 + 9 H -1.6803200346 -0.0816733589 -0.5281783026 + 10 H -1.0312923756 -1.3377573492 0.2469471114 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151914679 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015522 0.045142 0.068286 0.076943 0.082355 0.083457 + 0.098974 0.136853 0.159854 0.159965 0.160410 0.163403 + 0.164895 0.231090 0.327883 0.342325 0.346919 0.347289 + 0.347776 0.347803 0.366893 0.454961 0.455972 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000924 + Step Taken. Stepsize is 0.011152 + + Maximum Tolerance Cnvgd? + Gradient 0.000632 0.000300 NO + Displacement 0.007259 0.001200 NO + Energy change -0.000041 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1707045371 -0.1208581995 -0.3977755060 + 2 C 0.0290248501 0.3938489355 0.4735660871 + 3 N -1.2264618340 -0.3464053825 0.3377610511 + 4 H 2.0826172219 0.4584339234 -0.2482079035 + 5 H 0.9023934201 -0.0666014077 -1.4537228334 + 6 H 1.3936980619 -1.1631893439 -0.1624148922 + 7 H -0.1702693517 1.4338676946 0.2131225405 + 8 H 0.3326280062 0.3786761459 1.5213718059 + 9 H -1.6795701877 -0.0821125088 -0.5287600398 + 10 H -1.0307678707 -1.3372623241 0.2454174309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0086727133 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525645 + N ( 3) 2.517597 1.463785 + H ( 4) 1.090658 2.177698 3.455594 + H ( 5) 1.090853 2.165463 2.796378 1.766878 + H ( 6) 1.091593 2.165912 2.789722 1.763982 1.763905 + H ( 7) 2.142097 1.090499 2.073753 2.497958 2.486038 3.054788 + H ( 8) 2.152913 1.091010 2.087448 2.490027 3.061714 2.517609 + H ( 9) 2.853546 2.037276 1.012925 3.811162 2.742687 3.278401 + H ( 10) 2.596116 2.042537 1.014210 3.627859 2.870326 2.464683 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.754381 + H ( 9) 2.264194 2.909348 + H ( 10) 2.901838 2.536011 1.611116 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.20E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0860888869 3.49E-02 + 2 -134.9329775177 1.34E-02 + 3 -135.0992852756 4.01E-03 + 4 -135.1219653136 2.87E-03 + 5 -135.1515940722 2.93E-04 + 6 -135.1519053183 5.89E-05 + 7 -135.1519201960 8.79E-06 + 8 -135.1519205543 3.05E-06 + 9 -135.1519205902 8.85E-07 + 10 -135.1519205939 1.50E-07 + 11 -135.1519205942 3.96E-08 + 12 -135.1519205942 7.66E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.48 s wall 25.58 s + SCF energy in the final basis set = -135.1519205942 + Total energy in the final basis set = -135.1519205942 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.180 1.188 1.207 1.220 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.440 1.463 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.792 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.428 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.821 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.035 4.080 4.098 4.130 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.381 4.454 4.489 4.684 4.720 4.737 4.767 4.810 + 4.835 4.851 4.888 4.938 4.983 5.041 5.094 5.141 + 5.191 5.254 5.269 5.301 5.312 5.355 5.374 5.447 + 5.503 5.560 5.651 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.732 12.043 12.783 13.424 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.423 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.180 1.188 1.207 1.220 1.255 1.292 + 1.321 1.332 1.347 1.371 1.396 1.440 1.463 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.872 + 2.239 2.286 2.298 2.343 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.792 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.428 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.821 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.035 4.080 4.098 4.130 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.381 4.454 4.489 4.684 4.720 4.737 4.767 4.810 + 4.835 4.851 4.888 4.938 4.983 5.041 5.094 5.141 + 5.191 5.254 5.269 5.301 5.312 5.355 5.374 5.447 + 5.503 5.560 5.651 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.732 12.043 12.783 13.424 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327679 0.000000 + 2 C -0.125769 0.000000 + 3 N -0.412301 0.000000 + 4 H 0.100330 0.000000 + 5 H 0.104034 0.000000 + 6 H 0.100989 0.000000 + 7 H 0.112255 0.000000 + 8 H 0.111981 0.000000 + 9 H 0.169501 0.000000 + 10 H 0.166661 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7742 Y -0.2055 Z -1.0872 + Tot 1.3505 + Quadrupole Moments (Debye-Ang) + XX -22.9167 XY 0.2566 YY -19.3770 + XZ 3.0487 YZ -0.1633 ZZ -21.6334 + Octopole Moments (Debye-Ang^2) + XXX -0.4487 XXY 1.4835 XYY -2.5290 + YYY -0.2541 XXZ -6.8182 XYZ -0.3244 + YYZ -1.4742 XZZ -0.1411 YZZ 1.1239 + ZZZ -6.5119 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.5079 XXXY -5.0078 XXYY -35.4275 + XYYY -4.4079 YYYY -49.6351 XXXZ 27.8515 + XXYZ -0.6913 XYYZ 6.0125 YYYZ -5.0787 + XXZZ -41.3040 XYZZ -2.4429 YYZZ -20.4920 + XZZZ 20.2794 YZZZ -3.6654 ZZZZ -59.2846 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001873 -0.0009597 0.0001387 -0.0000036 -0.0000413 0.0000064 + 2 0.0000302 0.0006841 -0.0003774 -0.0000059 0.0000668 -0.0000135 + 3 -0.0001949 0.0026033 0.0025346 0.0000597 0.0000001 -0.0000810 + 7 8 9 10 + 1 0.0004795 0.0001065 -0.0000185 0.0001047 + 2 -0.0005333 -0.0000152 -0.0000400 0.0002042 + 3 -0.0024009 -0.0000791 0.0000308 -0.0024726 + Max gradient component = 2.603E-03 + RMS gradient = 9.541E-04 + Gradient time: CPU 5.97 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1707045371 -0.1208581995 -0.3977755060 + 2 C 0.0290248501 0.3938489355 0.4735660871 + 3 N -1.2264618340 -0.3464053825 0.3377610511 + 4 H 2.0826172219 0.4584339234 -0.2482079035 + 5 H 0.9023934201 -0.0666014077 -1.4537228334 + 6 H 1.3936980619 -1.1631893439 -0.1624148922 + 7 H -0.1702693517 1.4338676946 0.2131225405 + 8 H 0.3326280062 0.3786761459 1.5213718059 + 9 H -1.6795701877 -0.0821125088 -0.5287600398 + 10 H -1.0307678707 -1.3372623241 0.2454174309 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151920594 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016093 0.037160 0.059066 0.075695 0.082559 0.083459 + 0.097349 0.137048 0.159857 0.159990 0.161500 0.162407 + 0.164585 0.231951 0.328768 0.345819 0.347233 0.347608 + 0.347768 0.350032 0.356171 0.455368 0.459564 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000195 + Step Taken. Stepsize is 0.006668 + + Maximum Tolerance Cnvgd? + Gradient 0.000191 0.000300 YES + Displacement 0.002641 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1706217013 -0.1210385194 -0.3977281741 + 2 C 0.0294603154 0.3939760763 0.4731338678 + 3 N -1.2263999081 -0.3465307934 0.3378764610 + 4 H 2.0825042878 0.4585890482 -0.2492871962 + 5 H 0.9023610396 -0.0679276249 -1.4537571658 + 6 H 1.3936859052 -1.1630295388 -0.1611555007 + 7 H -0.1707068457 1.4343005047 0.2144637420 + 8 H 0.3321842414 0.3786872913 1.5212782365 + 9 H -1.6798961003 -0.0815405723 -0.5282937726 + 10 H -1.0298177836 -1.3370883389 0.2438272426 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0104591356 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525087 + N ( 3) 2.517474 1.464182 + H ( 4) 1.090657 2.177397 3.455695 + H ( 5) 1.090863 2.165230 2.796282 1.766552 + H ( 6) 1.091545 2.165110 2.789364 1.764054 1.763935 + H ( 7) 2.143133 1.090528 2.073904 2.498807 2.488197 3.055248 + H ( 8) 2.152972 1.091092 2.086999 2.490965 3.061928 2.516796 + H ( 9) 2.853780 2.037369 1.012980 3.811199 2.743122 3.278920 + H ( 10) 2.594668 2.042360 1.014246 3.626867 2.868079 2.463266 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753563 + H ( 9) 2.264313 2.908784 + H ( 10) 2.901643 2.535905 1.610954 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862136992 3.49E-02 + 2 -134.9329699941 1.34E-02 + 3 -135.0992784563 4.01E-03 + 4 -135.1219637883 2.87E-03 + 5 -135.1515949647 2.93E-04 + 6 -135.1519064713 5.90E-05 + 7 -135.1519213620 8.80E-06 + 8 -135.1519217211 3.06E-06 + 9 -135.1519217573 8.84E-07 + 10 -135.1519217610 1.50E-07 + 11 -135.1519217612 3.96E-08 + 12 -135.1519217613 7.65E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.13 s wall 26.74 s + SCF energy in the final basis set = -135.1519217613 + Total energy in the final basis set = -135.1519217613 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.820 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.835 4.850 4.889 4.938 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.733 12.043 12.778 13.426 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.440 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.373 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.619 3.622 3.671 3.700 3.741 + 3.759 3.778 3.815 3.820 3.856 3.872 3.918 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.835 4.850 4.889 4.938 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.762 5.797 5.813 5.886 + 6.002 6.054 6.146 6.733 12.043 12.778 13.426 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327633 0.000000 + 2 C -0.125793 0.000000 + 3 N -0.412297 0.000000 + 4 H 0.100346 0.000000 + 5 H 0.104061 0.000000 + 6 H 0.101046 0.000000 + 7 H 0.112251 0.000000 + 8 H 0.111973 0.000000 + 9 H 0.169464 0.000000 + 10 H 0.166581 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7764 Y -0.2035 Z -1.0893 + Tot 1.3531 + Quadrupole Moments (Debye-Ang) + XX -22.9151 XY 0.2502 YY -19.3771 + XZ 3.0473 YZ -0.1579 ZZ -21.6363 + Octopole Moments (Debye-Ang^2) + XXX -0.4483 XXY 1.4946 XYY -2.5248 + YYY -0.2450 XXZ -6.8232 XYZ -0.3315 + YYZ -1.4745 XZZ -0.1378 YZZ 1.1281 + ZZZ -6.5145 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4684 XXXY -5.0173 XXYY -35.4310 + XYYY -4.4137 YYYY -49.6451 XXXZ 27.8379 + XXYZ -0.6913 XYYZ 6.0169 YYYZ -5.0712 + XXZZ -41.3019 XYZZ -2.4470 YYZZ -20.4927 + XZZZ 20.2707 YZZZ -3.6650 ZZZZ -59.2747 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000462 -0.0005181 -0.0000222 -0.0000083 -0.0000102 -0.0000216 + 2 -0.0000221 0.0006282 -0.0004272 0.0000113 0.0000798 0.0000106 + 3 -0.0000436 0.0021695 0.0026494 0.0000228 -0.0000043 -0.0000676 + 7 8 9 10 + 1 0.0004021 -0.0000024 -0.0000115 0.0001461 + 2 -0.0004915 0.0000310 -0.0000290 0.0002090 + 3 -0.0022311 -0.0000201 0.0000064 -0.0024814 + Max gradient component = 2.649E-03 + RMS gradient = 8.980E-04 + Gradient time: CPU 6.06 s wall 6.36 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1706217013 -0.1210385194 -0.3977281741 + 2 C 0.0294603154 0.3939760763 0.4731338678 + 3 N -1.2263999081 -0.3465307934 0.3378764610 + 4 H 2.0825042878 0.4585890482 -0.2492871962 + 5 H 0.9023610396 -0.0679276249 -1.4537571658 + 6 H 1.3936859052 -1.1630295388 -0.1611555007 + 7 H -0.1707068457 1.4343005047 0.2144637420 + 8 H 0.3321842414 0.3786872913 1.5212782365 + 9 H -1.6798961003 -0.0815405723 -0.5282937726 + 10 H -1.0298177836 -1.3370883389 0.2438272426 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151921761 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016173 0.023172 0.067706 0.076913 0.082602 0.083461 + 0.108983 0.137140 0.158448 0.159864 0.161539 0.163206 + 0.164649 0.232357 0.326248 0.346013 0.347202 0.347506 + 0.347785 0.349826 0.354745 0.455146 0.458152 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.004046 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002443 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003928 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0111019263 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524911 + N ( 3) 2.517381 1.464293 + H ( 4) 1.090664 2.177393 3.455750 + H ( 5) 1.090875 2.165229 2.795910 1.766440 + H ( 6) 1.091546 2.164859 2.789537 1.764018 1.763930 + H ( 7) 2.143313 1.090545 2.074157 2.498661 2.489170 3.055296 + H ( 8) 2.152828 1.091146 2.087048 2.491394 3.061955 2.516057 + H ( 9) 2.853828 2.037418 1.012983 3.811068 2.742983 3.279547 + H ( 10) 2.594201 2.042304 1.014232 3.626707 2.866823 2.463263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753322 + H ( 9) 2.264634 2.908791 + H ( 10) 2.901734 2.535980 1.610879 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.19E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862542638 3.49E-02 + 2 -134.9329650033 1.34E-02 + 3 -135.0992752669 4.01E-03 + 4 -135.1219634661 2.87E-03 + 5 -135.1515953944 2.93E-04 + 6 -135.1519068352 5.90E-05 + 7 -135.1519217330 8.80E-06 + 8 -135.1519220923 3.07E-06 + 9 -135.1519221286 8.84E-07 + 10 -135.1519221323 1.50E-07 + 11 -135.1519221325 3.95E-08 + 12 -135.1519221325 7.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.07 s wall 25.86 s + SCF energy in the final basis set = -135.1519221325 + Total energy in the final basis set = -135.1519221325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327654 0.000000 + 2 C -0.125768 0.000000 + 3 N -0.412297 0.000000 + 4 H 0.100338 0.000000 + 5 H 0.104070 0.000000 + 6 H 0.101072 0.000000 + 7 H 0.112252 0.000000 + 8 H 0.111949 0.000000 + 9 H 0.169468 0.000000 + 10 H 0.166570 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7770 Y -0.2028 Z -1.0899 + Tot 1.3538 + Quadrupole Moments (Debye-Ang) + XX -22.9147 XY 0.2486 YY -19.3772 + XZ 3.0471 YZ -0.1560 ZZ -21.6369 + Octopole Moments (Debye-Ang^2) + XXX -0.4455 XXY 1.4979 XYY -2.5224 + YYY -0.2410 XXZ -6.8254 XYZ -0.3341 + YYZ -1.4747 XZZ -0.1364 YZZ 1.1284 + ZZZ -6.5148 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4619 XXXY -5.0222 XXYY -35.4306 + XYYY -4.4138 YYYY -49.6450 XXXZ 27.8268 + XXYZ -0.6927 XYYZ 6.0173 YYYZ -5.0699 + XXZZ -41.2995 XYZZ -2.4491 YYZZ -20.4926 + XZZZ 20.2627 YZZZ -3.6658 ZZZZ -59.2709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000229 -0.0004383 -0.0000722 0.0000005 0.0000046 -0.0000240 + 2 -0.0000012 0.0006029 -0.0004754 0.0000106 0.0000756 0.0000142 + 3 0.0000159 0.0020467 0.0026527 0.0000055 -0.0000112 -0.0000578 + 7 8 9 10 + 1 0.0004131 -0.0000002 -0.0000094 0.0001487 + 2 -0.0004664 0.0000471 -0.0000348 0.0002276 + 3 -0.0021820 0.0000055 0.0000075 -0.0024829 + Max gradient component = 2.653E-03 + RMS gradient = 8.835E-04 + Gradient time: CPU 6.01 s wall 6.42 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151922133 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 160.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006405 0.016540 0.071716 0.079323 0.082991 0.083465 + 0.099433 0.137192 0.159852 0.161268 0.162155 0.164602 + 0.168731 0.231306 0.333079 0.344888 0.347276 0.347613 + 0.347776 0.349176 0.395439 0.455802 0.464644 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.013152 + + Maximum Tolerance Cnvgd? + Gradient 0.000063 0.000300 YES + Displacement 0.008569 0.001200 NO + Energy change 0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524911 + N ( 3) 2.517381 1.464293 + H ( 4) 1.090664 2.177393 3.455750 + H ( 5) 1.090875 2.165229 2.795910 1.766440 + H ( 6) 1.091546 2.164859 2.789537 1.764018 1.763930 + H ( 7) 2.143313 1.090545 2.074157 2.498661 2.489170 3.055296 + H ( 8) 2.152828 1.091146 2.087048 2.491394 3.061955 2.516057 + H ( 9) 2.853828 2.037418 1.012983 3.811068 2.742983 3.279547 + H ( 10) 2.594201 2.042304 1.014232 3.626707 2.866823 2.463263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753322 + H ( 9) 2.264634 2.908791 + H ( 10) 2.901734 2.535980 1.610879 + + Final energy is -135.151922132541 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090545 +H 1 1.091146 2 106.960687 +N 1 1.464293 2 107.656293 3 -116.591914 0 +H 4 1.012983 1 109.305704 2 -45.120143 0 +H 4 1.014232 1 109.636929 2 -159.999990 0 +C 1 1.524911 2 108.932898 3 118.435812 0 +H 7 1.090664 1 111.630281 2 -59.847001 0 +H 7 1.090875 1 110.642049 2 60.633048 0 +H 7 1.091546 1 110.572410 2 -179.944322 0 +$end + +PES scan, value: 160.0000 energy: -135.1519221325 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524911 + N ( 3) 2.517381 1.464293 + H ( 4) 1.090664 2.177393 3.455750 + H ( 5) 1.090875 2.165229 2.795910 1.766440 + H ( 6) 1.091546 2.164859 2.789537 1.764018 1.763930 + H ( 7) 2.143313 1.090545 2.074157 2.498661 2.489170 3.055296 + H ( 8) 2.152828 1.091146 2.087048 2.491394 3.061955 2.516057 + H ( 9) 2.853828 2.037418 1.012983 3.811068 2.742983 3.279547 + H ( 10) 2.594201 2.042304 1.014232 3.626707 2.866823 2.463263 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.753322 + H ( 9) 2.264634 2.908791 + H ( 10) 2.901734 2.535980 1.610879 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000022 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0862542660 3.49E-02 + 2 -134.9329650055 1.34E-02 + 3 -135.0992752691 4.01E-03 + 4 -135.1219634683 2.87E-03 + 5 -135.1515953966 2.93E-04 + 6 -135.1519068374 5.90E-05 + 7 -135.1519217352 8.80E-06 + 8 -135.1519220945 3.07E-06 + 9 -135.1519221308 8.84E-07 + 10 -135.1519221345 1.50E-07 + 11 -135.1519221347 3.95E-08 + 12 -135.1519221347 7.64E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 24.38 s + SCF energy in the final basis set = -135.1519221347 + Total energy in the final basis set = -135.1519221347 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.525 -0.985 -0.824 -0.694 -0.568 -0.506 + -0.487 -0.465 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.123 0.150 0.160 0.175 0.217 + 0.258 0.291 0.304 0.356 0.364 0.367 0.422 0.452 + 0.468 0.482 0.501 0.511 0.527 0.534 0.551 0.587 + 0.596 0.618 0.636 0.664 0.748 0.794 0.817 0.853 + 0.875 0.964 0.972 1.006 1.027 1.051 1.100 1.111 + 1.127 1.167 1.181 1.188 1.207 1.220 1.255 1.292 + 1.320 1.332 1.347 1.371 1.396 1.441 1.462 1.502 + 1.547 1.563 1.606 1.630 1.684 1.752 1.858 1.871 + 2.239 2.285 2.298 2.344 2.421 2.439 2.481 2.539 + 2.597 2.650 2.656 2.675 2.791 2.796 2.829 2.845 + 2.883 2.915 2.937 2.985 2.995 3.022 3.073 3.095 + 3.103 3.112 3.146 3.196 3.217 3.232 3.275 3.296 + 3.312 3.346 3.374 3.401 3.429 3.440 3.461 3.495 + 3.506 3.512 3.526 3.618 3.622 3.671 3.700 3.741 + 3.758 3.778 3.815 3.820 3.856 3.872 3.917 3.923 + 3.938 3.966 4.008 4.017 4.036 4.080 4.097 4.131 + 4.139 4.193 4.199 4.236 4.255 4.302 4.313 4.357 + 4.382 4.455 4.490 4.684 4.720 4.736 4.767 4.810 + 4.834 4.850 4.889 4.939 4.983 5.041 5.094 5.142 + 5.191 5.253 5.269 5.301 5.312 5.355 5.374 5.446 + 5.503 5.560 5.650 5.741 5.763 5.797 5.814 5.886 + 6.002 6.054 6.145 6.733 12.043 12.777 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.327654 0.000000 + 2 C -0.125768 0.000000 + 3 N -0.412297 0.000000 + 4 H 0.100338 0.000000 + 5 H 0.104070 0.000000 + 6 H 0.101072 0.000000 + 7 H 0.112252 0.000000 + 8 H 0.111949 0.000000 + 9 H 0.169468 0.000000 + 10 H 0.166570 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7770 Y -0.2028 Z -1.0899 + Tot 1.3538 + Quadrupole Moments (Debye-Ang) + XX -22.9147 XY 0.2486 YY -19.3772 + XZ 3.0471 YZ -0.1560 ZZ -21.6369 + Octopole Moments (Debye-Ang^2) + XXX -0.4455 XXY 1.4979 XYY -2.5224 + YYY -0.2410 XXZ -6.8254 XYZ -0.3341 + YYZ -1.4747 XZZ -0.1364 YZZ 1.1284 + ZZZ -6.5148 + Hexadecapole Moments (Debye-Ang^3) + XXXX -172.4619 XXXY -5.0222 XXYY -35.4306 + XYYY -4.4138 YYYY -49.6450 XXXZ 27.8268 + XXYZ -0.6927 XYYZ 6.0173 YYYZ -5.0699 + XXZZ -41.2995 XYZZ -2.4491 YYZZ -20.4926 + XZZZ 20.2627 YZZZ -3.6658 ZZZZ -59.2709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000229 -0.0004383 -0.0000722 0.0000005 0.0000046 -0.0000240 + 2 -0.0000012 0.0006029 -0.0004754 0.0000106 0.0000756 0.0000142 + 3 0.0000159 0.0020467 0.0026527 0.0000055 -0.0000112 -0.0000578 + 7 8 9 10 + 1 0.0004131 -0.0000002 -0.0000094 0.0001487 + 2 -0.0004664 0.0000471 -0.0000348 0.0002276 + 3 -0.0021820 0.0000055 0.0000075 -0.0024829 + Max gradient component = 2.653E-03 + RMS gradient = 8.835E-04 + Gradient time: CPU 6.02 s wall 6.35 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1705273485 -0.1210502936 -0.3976569383 + 2 C 0.0295159870 0.3939611570 0.4730962218 + 3 N -1.2264592586 -0.3465519495 0.3377426450 + 4 H 2.0822850505 0.4590004436 -0.2500560109 + 5 H 0.9020971520 -0.0689200888 -1.4537039548 + 6 H 1.3940920704 -1.1627554238 -0.1602922901 + 7 H -0.1705520151 1.4345045020 0.2151601972 + 8 H 0.3321934654 0.3783943363 1.5213061784 + 9 H -1.6800316004 -0.0811928377 -0.5282777610 + 10 H -1.0296713465 -1.3369923126 0.2430394532 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151922135 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 160.000 170.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057584 0.070820 0.079686 0.082539 + 0.083463 0.105081 0.136974 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219936 0.298984 0.346346 0.346805 + 0.347117 0.347361 0.347497 0.364321 0.452712 0.454767 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01491331 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01510612 + Step Taken. Stepsize is 0.171961 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171952 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.238066 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1927764682 -0.1206377755 -0.4108645438 + 2 C 0.0387509721 0.3900464738 0.4452523824 + 3 N -1.2255064137 -0.3379785796 0.3205613830 + 4 H 2.1031440493 0.4563605354 -0.2439912175 + 5 H 0.9416083785 -0.0598556726 -1.4706924972 + 6 H 1.4104762242 -1.1646034997 -0.1779711069 + 7 H -0.2004276579 1.4375885091 0.2588862977 + 8 H 0.3162875270 0.3719241632 1.5003564291 + 9 H -1.7028627968 -0.0842185674 -0.5360811827 + 10 H -1.0702498977 -1.3402280538 0.3149017963 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8046737899 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524962 + N ( 3) 2.535806 1.464211 + H ( 4) 1.090662 2.177423 3.468373 + H ( 5) 1.090878 2.165273 2.825302 1.766477 + H ( 6) 1.091557 2.164942 2.807178 1.763993 1.763926 + H ( 7) 2.194915 1.090543 2.051153 2.553847 2.556957 3.091482 + H ( 8) 2.159541 1.091146 2.067125 2.498546 3.066691 2.524866 + H ( 9) 2.898574 2.054547 1.012966 3.855286 2.804874 3.314869 + H ( 10) 2.671222 2.059302 1.014219 3.689244 2.979140 2.535305 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.715775 + H ( 9) 2.281487 2.903810 + H ( 10) 2.911356 2.501850 1.643755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.79E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0791605368 3.48E-02 + 2 -134.9329348618 1.34E-02 + 3 -135.0988814403 4.01E-03 + 4 -135.1215531767 2.88E-03 + 5 -135.1512740752 2.91E-04 + 6 -135.1515808353 5.85E-05 + 7 -135.1515955799 8.74E-06 + 8 -135.1515959294 3.17E-06 + 9 -135.1515959687 8.47E-07 + 10 -135.1515959723 1.37E-07 + 11 -135.1515959725 3.90E-08 + 12 -135.1515959725 7.97E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.15 s wall 25.11 s + SCF energy in the final basis set = -135.1515959725 + Total energy in the final basis set = -135.1515959725 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.569 -0.505 + -0.484 -0.467 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.292 0.303 0.358 0.361 0.367 0.427 0.452 + 0.472 0.483 0.503 0.509 0.527 0.533 0.552 0.586 + 0.595 0.625 0.639 0.667 0.751 0.797 0.808 0.850 + 0.875 0.958 0.970 1.014 1.020 1.050 1.094 1.109 + 1.120 1.163 1.184 1.198 1.205 1.216 1.256 1.299 + 1.323 1.331 1.354 1.373 1.400 1.444 1.454 1.498 + 1.563 1.570 1.604 1.627 1.694 1.741 1.855 1.868 + 2.247 2.282 2.289 2.338 2.412 2.431 2.494 2.539 + 2.595 2.652 2.667 2.674 2.785 2.806 2.826 2.845 + 2.884 2.910 2.936 2.982 2.996 3.029 3.076 3.089 + 3.096 3.112 3.151 3.195 3.215 3.243 3.272 3.298 + 3.306 3.334 3.367 3.398 3.427 3.438 3.465 3.502 + 3.504 3.527 3.531 3.605 3.645 3.673 3.679 3.734 + 3.752 3.773 3.804 3.821 3.866 3.876 3.915 3.927 + 3.938 3.964 3.999 4.023 4.051 4.076 4.107 4.130 + 4.150 4.176 4.192 4.253 4.274 4.305 4.314 4.351 + 4.370 4.443 4.469 4.689 4.715 4.741 4.764 4.797 + 4.824 4.846 4.899 4.925 4.991 5.030 5.097 5.141 + 5.169 5.231 5.263 5.302 5.308 5.358 5.376 5.437 + 5.497 5.535 5.680 5.753 5.768 5.796 5.811 5.886 + 6.020 6.073 6.161 6.700 12.034 12.802 13.394 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.525 -0.981 -0.823 -0.695 -0.569 -0.505 + -0.484 -0.467 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.175 0.218 + 0.259 0.292 0.303 0.358 0.361 0.367 0.427 0.452 + 0.472 0.483 0.503 0.509 0.527 0.533 0.552 0.586 + 0.595 0.625 0.639 0.667 0.751 0.797 0.808 0.850 + 0.875 0.958 0.970 1.014 1.020 1.050 1.094 1.109 + 1.120 1.163 1.184 1.198 1.205 1.216 1.256 1.299 + 1.323 1.331 1.354 1.373 1.400 1.444 1.454 1.498 + 1.563 1.570 1.604 1.627 1.694 1.741 1.855 1.868 + 2.247 2.282 2.289 2.338 2.412 2.431 2.494 2.539 + 2.595 2.652 2.667 2.674 2.785 2.806 2.826 2.845 + 2.884 2.910 2.936 2.982 2.996 3.029 3.076 3.089 + 3.096 3.112 3.151 3.195 3.215 3.243 3.272 3.298 + 3.306 3.334 3.367 3.398 3.427 3.438 3.465 3.502 + 3.504 3.527 3.531 3.605 3.645 3.673 3.679 3.734 + 3.752 3.773 3.804 3.821 3.866 3.876 3.915 3.927 + 3.938 3.964 3.999 4.023 4.051 4.076 4.107 4.130 + 4.150 4.176 4.192 4.253 4.274 4.305 4.314 4.351 + 4.370 4.443 4.469 4.689 4.715 4.741 4.764 4.797 + 4.824 4.846 4.899 4.925 4.991 5.030 5.097 5.141 + 5.169 5.231 5.263 5.302 5.308 5.358 5.376 5.437 + 5.497 5.535 5.680 5.753 5.768 5.796 5.811 5.886 + 6.020 6.073 6.161 6.700 12.034 12.802 13.394 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321461 0.000000 + 2 C -0.130328 0.000000 + 3 N -0.429019 0.000000 + 4 H 0.100538 0.000000 + 5 H 0.102314 0.000000 + 6 H 0.102234 0.000000 + 7 H 0.114107 0.000000 + 8 H 0.113902 0.000000 + 9 H 0.175603 0.000000 + 10 H 0.172110 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.6811 Y -0.2674 Z -0.9775 + Tot 1.2210 + Quadrupole Moments (Debye-Ang) + XX -22.6323 XY 0.3553 YY -19.2919 + XZ 2.8587 YZ -0.2898 ZZ -21.5977 + Octopole Moments (Debye-Ang^2) + XXX -1.4248 XXY 1.1020 XYY -2.9184 + YYY -0.4247 XXZ -6.4420 XYZ -0.0479 + YYZ -0.7947 XZZ -0.4897 YZZ 1.0125 + ZZZ -5.7736 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.2241 XXXY -4.2304 XXYY -35.4841 + XYYY -4.1534 YYYY -49.0608 XXXZ 28.1742 + XXYZ -1.0485 XYYZ 5.7542 YYYZ -5.1224 + XXZZ -41.5523 XYZZ -2.2313 YYZZ -20.1294 + XZZZ 20.3984 YZZZ -3.7048 ZZZZ -58.8116 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0026071 0.0061667 -0.0004566 0.0001764 -0.0002499 0.0006662 + 2 -0.0031043 0.0004290 -0.0005614 -0.0001115 0.0002506 -0.0003709 + 3 0.0013294 -0.0069669 0.0005642 -0.0001556 0.0000234 -0.0004329 + 7 8 9 10 + 1 -0.0040955 -0.0031178 -0.0022899 0.0005933 + 2 -0.0005102 0.0026299 0.0031050 -0.0017563 + 3 0.0046837 -0.0003445 0.0000820 0.0012171 + Max gradient component = 6.967E-03 + RMS gradient = 2.465E-03 + Gradient time: CPU 5.87 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1927764682 -0.1206377755 -0.4108645438 + 2 C 0.0387509721 0.3900464738 0.4452523824 + 3 N -1.2255064137 -0.3379785796 0.3205613830 + 4 H 2.1031440493 0.4563605354 -0.2439912175 + 5 H 0.9416083785 -0.0598556726 -1.4706924972 + 6 H 1.4104762242 -1.1646034997 -0.1779711069 + 7 H -0.2004276579 1.4375885091 0.2588862977 + 8 H 0.3162875270 0.3719241632 1.5003564291 + 9 H -1.7028627968 -0.0842185674 -0.5360811827 + 10 H -1.0702498977 -1.3402280538 0.3149017963 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151595972 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 169.852 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964616 0.044996 0.063996 0.070823 0.080570 0.082636 + 0.083465 0.121347 0.140739 0.160000 0.162176 0.223595 + 0.304012 0.346377 0.347117 0.347309 0.347368 0.347843 + 0.365187 0.453450 0.457286 1.040277 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002646 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00067614 + Step Taken. Stepsize is 0.076088 + + Maximum Tolerance Cnvgd? + Gradient 0.005102 0.000300 NO + Displacement 0.032721 0.001200 NO + Energy change 0.000326 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091273 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1824326656 -0.1162692245 -0.4097442986 + 2 C 0.0360711483 0.3915220301 0.4514435528 + 3 N -1.2241385142 -0.3388398626 0.3161471798 + 4 H 2.0948641641 0.4569461918 -0.2416084419 + 5 H 0.9303818719 -0.0517414216 -1.4690959913 + 6 H 1.3939047613 -1.1614701838 -0.1786598350 + 7 H -0.1801401698 1.4425141217 0.2541982244 + 8 H 0.3238308579 0.3662573356 1.5049679101 + 9 H -1.6842264333 -0.1009801958 -0.5526405502 + 10 H -1.0689834986 -1.3395412581 0.3253499905 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9527214137 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.521066 + N ( 3) 2.523498 1.462827 + H ( 4) 1.090586 2.173299 3.458344 + H ( 5) 1.090834 2.164427 2.812735 1.766779 + H ( 6) 1.091130 2.156972 2.788495 1.764817 1.763966 + H ( 7) 2.174219 1.090980 2.065670 2.528401 2.536888 3.073389 + H ( 8) 2.153172 1.092409 2.075251 2.489038 3.063933 2.512690 + H ( 9) 2.870259 2.051869 1.011459 3.832695 2.771009 3.277101 + H ( 10) 2.665639 2.057578 1.012700 3.682220 2.979249 2.520229 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.725323 + H ( 9) 2.301226 2.912792 + H ( 10) 2.921461 2.498235 1.638116 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000021 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17781 function pairs ( 22261 Cartesian) + Smallest overlap matrix eigenvalue = 8.68E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0875433594 3.49E-02 + 2 -134.9339888520 1.34E-02 + 3 -135.0994182033 4.01E-03 + 4 -135.1220492044 2.88E-03 + 5 -135.1517705072 2.86E-04 + 6 -135.1520672502 5.89E-05 + 7 -135.1520821471 8.65E-06 + 8 -135.1520824921 3.09E-06 + 9 -135.1520825291 8.53E-07 + 10 -135.1520825327 1.33E-07 + 11 -135.1520825329 3.81E-08 + 12 -135.1520825329 7.99E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.05 s wall 26.03 s + SCF energy in the final basis set = -135.1520825329 + Total energy in the final basis set = -135.1520825329 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.569 -0.507 + -0.484 -0.468 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.176 0.217 + 0.259 0.291 0.304 0.359 0.361 0.368 0.428 0.452 + 0.470 0.482 0.503 0.511 0.528 0.534 0.552 0.586 + 0.596 0.624 0.640 0.668 0.752 0.798 0.809 0.852 + 0.872 0.957 0.970 1.012 1.022 1.051 1.096 1.109 + 1.122 1.170 1.185 1.200 1.204 1.216 1.254 1.299 + 1.322 1.333 1.348 1.372 1.403 1.442 1.457 1.498 + 1.561 1.568 1.604 1.626 1.693 1.745 1.864 1.869 + 2.246 2.286 2.293 2.337 2.416 2.434 2.494 2.541 + 2.599 2.656 2.665 2.676 2.787 2.807 2.827 2.846 + 2.884 2.912 2.937 2.986 2.997 3.027 3.077 3.090 + 3.099 3.112 3.150 3.196 3.218 3.240 3.271 3.302 + 3.308 3.335 3.365 3.397 3.428 3.439 3.469 3.502 + 3.505 3.530 3.535 3.612 3.643 3.672 3.685 3.736 + 3.757 3.778 3.810 3.822 3.863 3.880 3.912 3.926 + 3.939 3.962 3.998 4.023 4.044 4.078 4.112 4.135 + 4.150 4.185 4.193 4.253 4.272 4.309 4.317 4.351 + 4.370 4.446 4.473 4.690 4.708 4.744 4.766 4.808 + 4.822 4.856 4.893 4.923 4.983 5.027 5.096 5.140 + 5.176 5.244 5.266 5.303 5.314 5.363 5.382 5.443 + 5.507 5.541 5.683 5.752 5.768 5.800 5.811 5.890 + 6.022 6.076 6.155 6.706 12.064 12.838 13.427 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.824 -0.694 -0.569 -0.507 + -0.484 -0.468 -0.423 -0.398 -0.301 + -- Virtual -- + 0.066 0.105 0.109 0.122 0.151 0.161 0.176 0.217 + 0.259 0.291 0.304 0.359 0.361 0.368 0.428 0.452 + 0.470 0.482 0.503 0.511 0.528 0.534 0.552 0.586 + 0.596 0.624 0.640 0.668 0.752 0.798 0.809 0.852 + 0.872 0.957 0.970 1.012 1.022 1.051 1.096 1.109 + 1.122 1.170 1.185 1.200 1.204 1.216 1.254 1.299 + 1.322 1.333 1.348 1.372 1.403 1.442 1.457 1.498 + 1.561 1.568 1.604 1.626 1.693 1.745 1.864 1.869 + 2.246 2.286 2.293 2.337 2.416 2.434 2.494 2.541 + 2.599 2.656 2.665 2.676 2.787 2.807 2.827 2.846 + 2.884 2.912 2.937 2.986 2.997 3.027 3.077 3.090 + 3.099 3.112 3.150 3.196 3.218 3.240 3.271 3.302 + 3.308 3.335 3.365 3.397 3.428 3.439 3.469 3.502 + 3.505 3.530 3.535 3.612 3.643 3.672 3.685 3.736 + 3.757 3.778 3.810 3.822 3.863 3.880 3.912 3.926 + 3.939 3.962 3.998 4.023 4.044 4.078 4.112 4.135 + 4.150 4.185 4.193 4.253 4.272 4.309 4.317 4.351 + 4.370 4.446 4.473 4.690 4.708 4.744 4.766 4.808 + 4.822 4.856 4.893 4.923 4.983 5.027 5.096 5.140 + 5.176 5.244 5.266 5.303 5.314 5.363 5.382 5.443 + 5.507 5.541 5.683 5.752 5.768 5.800 5.811 5.890 + 6.022 6.076 6.155 6.706 12.064 12.838 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321072 0.000000 + 2 C -0.130023 0.000000 + 3 N -0.427138 0.000000 + 4 H 0.099630 0.000000 + 5 H 0.102293 0.000000 + 6 H 0.101154 0.000000 + 7 H 0.114578 0.000000 + 8 H 0.113500 0.000000 + 9 H 0.174968 0.000000 + 10 H 0.172110 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7001 Y -0.2827 Z -0.9644 + Tot 1.2248 + Quadrupole Moments (Debye-Ang) + XX -22.7689 XY 0.4442 YY -19.2919 + XZ 2.8781 YZ -0.3277 ZZ -21.5149 + Octopole Moments (Debye-Ang^2) + XXX -1.0891 XXY 1.0072 XYY -2.8654 + YYY -0.4705 XXZ -6.4098 XYZ -0.0318 + YYZ -0.8035 XZZ -0.5089 YZZ 0.9384 + ZZZ -5.7648 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.4967 XXXY -4.3171 XXYY -35.2905 + XYYY -4.2800 YYYY -49.0889 XXXZ 27.8724 + XXYZ -1.0351 XYYZ 5.6491 YYYZ -5.2056 + XXZZ -41.1441 XYZZ -2.2525 YYZZ -20.1495 + XZZZ 20.1448 YZZZ -3.7423 ZZZZ -58.8374 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002046 0.0042172 0.0004385 -0.0001430 -0.0000276 -0.0000592 + 2 -0.0014463 0.0000436 -0.0027455 0.0000369 0.0001582 0.0000413 + 3 0.0014419 -0.0052392 -0.0013735 0.0000190 -0.0000427 0.0000203 + 7 8 9 10 + 1 -0.0014506 -0.0014348 -0.0015566 -0.0001885 + 2 0.0001456 0.0021159 0.0021509 -0.0005006 + 3 0.0028538 0.0003289 0.0010678 0.0009238 + Max gradient component = 5.239E-03 + RMS gradient = 1.687E-03 + Gradient time: CPU 5.94 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1824326656 -0.1162692245 -0.4097442986 + 2 C 0.0360711483 0.3915220301 0.4514435528 + 3 N -1.2241385142 -0.3388398626 0.3161471798 + 4 H 2.0948641641 0.4569461918 -0.2416084419 + 5 H 0.9303818719 -0.0517414216 -1.4690959913 + 6 H 1.3939047613 -1.1614701838 -0.1786598350 + 7 H -0.1801401698 1.4425141217 0.2541982244 + 8 H 0.3238308579 0.3662573356 1.5049679101 + 9 H -1.6842264333 -0.1009801958 -0.5526405502 + 10 H -1.0689834986 -1.3395412581 0.3253499905 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152082533 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.955697 0.031192 0.045050 0.070836 0.079015 0.082669 + 0.083457 0.109827 0.137032 0.159912 0.160000 0.167649 + 0.229165 0.327459 0.346409 0.347113 0.347309 0.347451 + 0.351341 0.368136 0.453422 0.462857 1.053608 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00062281 + Step Taken. Stepsize is 0.137146 + + Maximum Tolerance Cnvgd? + Gradient 0.002260 0.000300 NO + Displacement 0.074958 0.001200 NO + Energy change -0.000487 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.138712 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1703874396 -0.1116679627 -0.4086684710 + 2 C 0.0286745339 0.3920262057 0.4640211358 + 3 N -1.2282669411 -0.3317466558 0.3149611904 + 4 H 2.0864713407 0.4567382962 -0.2421755098 + 5 H 0.9127193306 -0.0395620214 -1.4660415588 + 6 H 1.3808863717 -1.1593788030 -0.1876454265 + 7 H -0.1600992160 1.4444231470 0.2456399594 + 8 H 0.3278996855 0.3529745609 1.5142173715 + 9 H -1.6471095013 -0.1253936748 -0.5814461483 + 10 H -1.0675661905 -1.3300155592 0.3474951979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0893281403 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522762 + N ( 3) 2.515078 1.458070 + H ( 4) 1.090878 2.176564 3.452477 + H ( 5) 1.090702 2.166321 2.800208 1.766877 + H ( 6) 1.091265 2.158704 2.783032 1.764273 1.762801 + H ( 7) 2.149357 1.091268 2.073781 2.502112 2.506592 3.056494 + H ( 8) 2.150155 1.092691 2.080556 2.487621 3.062359 2.508452 + H ( 9) 2.822823 2.041807 1.010721 3.793891 2.709723 3.223812 + H ( 10) 2.657930 2.044688 1.011644 3.672622 2.979214 2.512053 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743184 + H ( 9) 2.315080 2.919127 + H ( 10) 2.920853 2.478108 1.627856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000023 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.50E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0949892521 3.50E-02 + 2 -134.9344572591 1.34E-02 + 3 -135.0998134378 4.01E-03 + 4 -135.1225165156 2.87E-03 + 5 -135.1521534801 2.84E-04 + 6 -135.1524447179 5.90E-05 + 7 -135.1524596444 8.49E-06 + 8 -135.1524599816 2.98E-06 + 9 -135.1524600159 8.70E-07 + 10 -135.1524600196 1.25E-07 + 11 -135.1524600198 3.57E-08 + 12 -135.1524600198 7.91E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.42 s wall 25.26 s + SCF energy in the final basis set = -135.1524600198 + Total energy in the final basis set = -135.1524600198 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.571 -0.507 + -0.483 -0.469 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.177 0.216 + 0.259 0.291 0.304 0.358 0.362 0.368 0.425 0.450 + 0.468 0.482 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.623 0.640 0.671 0.754 0.798 0.811 0.855 + 0.869 0.956 0.970 1.008 1.026 1.053 1.098 1.107 + 1.126 1.176 1.184 1.201 1.204 1.219 1.251 1.300 + 1.321 1.335 1.342 1.369 1.406 1.438 1.462 1.497 + 1.561 1.567 1.605 1.624 1.691 1.751 1.868 1.875 + 2.245 2.287 2.295 2.335 2.418 2.439 2.489 2.544 + 2.603 2.659 2.663 2.677 2.791 2.806 2.830 2.848 + 2.886 2.915 2.938 2.988 2.996 3.014 3.077 3.093 + 3.103 3.110 3.148 3.204 3.222 3.236 3.270 3.306 + 3.313 3.334 3.366 3.397 3.431 3.442 3.472 3.498 + 3.503 3.530 3.540 3.624 3.638 3.667 3.690 3.737 + 3.763 3.779 3.817 3.824 3.856 3.882 3.908 3.923 + 3.935 3.957 3.999 4.022 4.039 4.081 4.117 4.135 + 4.149 4.190 4.199 4.249 4.269 4.312 4.320 4.352 + 4.372 4.454 4.480 4.690 4.710 4.748 4.764 4.813 + 4.828 4.864 4.885 4.926 4.973 5.029 5.096 5.138 + 5.186 5.255 5.268 5.305 5.317 5.361 5.382 5.448 + 5.515 5.551 5.682 5.751 5.768 5.803 5.811 5.891 + 6.028 6.073 6.154 6.716 12.107 12.875 13.434 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.824 -0.694 -0.571 -0.507 + -0.483 -0.469 -0.422 -0.399 -0.303 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.177 0.216 + 0.259 0.291 0.304 0.358 0.362 0.368 0.425 0.450 + 0.468 0.482 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.623 0.640 0.671 0.754 0.798 0.811 0.855 + 0.869 0.956 0.970 1.008 1.026 1.053 1.098 1.107 + 1.126 1.176 1.184 1.201 1.204 1.219 1.251 1.300 + 1.321 1.335 1.342 1.369 1.406 1.438 1.462 1.497 + 1.561 1.567 1.605 1.624 1.691 1.751 1.868 1.875 + 2.245 2.287 2.295 2.335 2.418 2.439 2.489 2.544 + 2.603 2.659 2.663 2.677 2.791 2.806 2.830 2.848 + 2.886 2.915 2.938 2.988 2.996 3.014 3.077 3.093 + 3.103 3.110 3.148 3.204 3.222 3.236 3.270 3.306 + 3.313 3.334 3.366 3.397 3.431 3.442 3.472 3.498 + 3.503 3.530 3.540 3.624 3.638 3.667 3.690 3.737 + 3.763 3.779 3.817 3.824 3.856 3.882 3.908 3.923 + 3.935 3.957 3.999 4.022 4.039 4.081 4.117 4.135 + 4.149 4.190 4.199 4.249 4.269 4.312 4.320 4.352 + 4.372 4.454 4.480 4.690 4.710 4.748 4.764 4.813 + 4.828 4.864 4.885 4.926 4.973 5.029 5.096 5.138 + 5.186 5.255 5.268 5.305 5.317 5.361 5.382 5.448 + 5.515 5.551 5.682 5.751 5.768 5.803 5.811 5.891 + 6.028 6.073 6.154 6.716 12.107 12.875 13.434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322946 0.000000 + 2 C -0.130729 0.000000 + 3 N -0.420471 0.000000 + 4 H 0.099237 0.000000 + 5 H 0.102423 0.000000 + 6 H 0.100095 0.000000 + 7 H 0.114854 0.000000 + 8 H 0.113883 0.000000 + 9 H 0.172974 0.000000 + 10 H 0.170679 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7517 Y -0.3237 Z -0.9520 + Tot 1.2555 + Quadrupole Moments (Debye-Ang) + XX -23.0333 XY 0.5605 YY -19.3378 + XZ 2.8950 YZ -0.3957 ZZ -21.3727 + Octopole Moments (Debye-Ang^2) + XXX -0.1731 XXY 0.8199 XYY -2.7362 + YYY -0.5812 XXZ -6.4110 XYZ 0.0057 + YYZ -0.8771 XZZ -0.5366 YZZ 0.7746 + ZZZ -5.8227 + Hexadecapole Moments (Debye-Ang^3) + XXXX -173.6483 XXXY -4.1794 XXYY -35.0921 + XYYY -4.3121 YYYY -49.0299 XXXZ 27.6625 + XXYZ -1.0420 XYYZ 5.5692 YYYZ -5.3555 + XXZZ -40.7777 XYZZ -2.1577 YYZZ -20.1756 + XZZZ 20.0845 YZZZ -3.8454 ZZZZ -59.1304 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009460 -0.0015327 0.0018664 0.0000487 0.0002217 -0.0002783 + 2 0.0005063 -0.0012444 -0.0025504 -0.0000212 -0.0000629 0.0001994 + 3 0.0004267 -0.0007706 -0.0019459 0.0000486 -0.0000081 0.0001886 + 7 8 9 10 + 1 0.0008418 0.0002931 -0.0004187 -0.0000960 + 2 0.0001995 0.0007335 0.0011621 0.0010780 + 3 -0.0004139 0.0006300 0.0016561 0.0001885 + Max gradient component = 2.550E-03 + RMS gradient = 9.527E-04 + Gradient time: CPU 5.92 s wall 6.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1703874396 -0.1116679627 -0.4086684710 + 2 C 0.0286745339 0.3920262057 0.4640211358 + 3 N -1.2282669411 -0.3317466558 0.3149611904 + 4 H 2.0864713407 0.4567382962 -0.2421755098 + 5 H 0.9127193306 -0.0395620214 -1.4660415588 + 6 H 1.3808863717 -1.1593788030 -0.1876454265 + 7 H -0.1600992160 1.4444231470 0.2456399594 + 8 H 0.3278996855 0.3529745609 1.5142173715 + 9 H -1.6471095013 -0.1253936748 -0.5814461483 + 10 H -1.0675661905 -1.3300155592 0.3474951979 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152460020 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943300 0.020910 0.045047 0.071042 0.079792 0.082780 + 0.083463 0.118912 0.138506 0.159990 0.160000 0.161382 + 0.168499 0.230093 0.329259 0.346421 0.347126 0.347401 + 0.347448 0.357070 0.372913 0.453715 0.472340 1.075031 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000064 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00011871 + Step Taken. Stepsize is 0.065980 + + Maximum Tolerance Cnvgd? + Gradient 0.001611 0.000300 NO + Displacement 0.040577 0.001200 NO + Energy change -0.000377 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060208 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1676573025 -0.1111771242 -0.4083870552 + 2 C 0.0274127631 0.3934572560 0.4696115999 + 3 N -1.2323270018 -0.3263241423 0.3166210686 + 4 H 2.0846545495 0.4563305880 -0.2441721216 + 5 H 0.9043926571 -0.0349126900 -1.4641859915 + 6 H 1.3796123413 -1.1601264737 -0.1932728381 + 7 H -0.1561091200 1.4452961074 0.2446993025 + 8 H 0.3282275061 0.3484536212 1.5181300819 + 9 H -1.6293179823 -0.1373445500 -0.5946413174 + 10 H -1.0702061625 -1.3252550594 0.3559550114 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0621326099 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525023 + N ( 3) 2.516317 1.458916 + H ( 4) 1.090832 2.178459 3.453897 + H ( 5) 1.090796 2.166141 2.796742 1.767137 + H ( 6) 1.091556 2.163673 2.788807 1.764259 1.762714 + H ( 7) 2.145108 1.091160 2.074140 2.497613 2.497193 3.055894 + H ( 8) 2.151133 1.091744 2.081893 2.490458 3.061559 2.511996 + H ( 9) 2.803292 2.039397 1.011788 3.777416 2.680726 3.203255 + H ( 10) 2.658239 2.042464 1.012765 3.672512 2.979419 2.516054 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749077 + H ( 9) 2.319394 2.920922 + H ( 10) 2.919573 2.471350 1.620917 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.46E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0915672224 3.49E-02 + 2 -134.9339742377 1.34E-02 + 3 -135.0997985323 4.01E-03 + 4 -135.1225770641 2.88E-03 + 5 -135.1522268431 2.87E-04 + 6 -135.1525264985 5.89E-05 + 7 -135.1525413934 8.48E-06 + 8 -135.1525417311 2.98E-06 + 9 -135.1525417655 8.80E-07 + 10 -135.1525417693 1.22E-07 + 11 -135.1525417695 3.47E-08 + 12 -135.1525417695 7.87E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.82 s + SCF energy in the final basis set = -135.1525417695 + Total energy in the final basis set = -135.1525417695 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.507 + -0.482 -0.469 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.596 0.622 0.638 0.672 0.754 0.797 0.810 0.854 + 0.868 0.955 0.970 1.006 1.027 1.055 1.098 1.106 + 1.126 1.178 1.182 1.200 1.204 1.219 1.250 1.302 + 1.321 1.334 1.342 1.367 1.407 1.436 1.463 1.496 + 1.561 1.566 1.605 1.623 1.688 1.753 1.867 1.876 + 2.244 2.286 2.295 2.335 2.418 2.439 2.484 2.544 + 2.604 2.658 2.665 2.676 2.792 2.805 2.831 2.847 + 2.888 2.916 2.937 2.987 2.994 3.007 3.074 3.094 + 3.104 3.111 3.146 3.208 3.222 3.234 3.271 3.306 + 3.316 3.331 3.365 3.397 3.432 3.441 3.471 3.494 + 3.502 3.529 3.539 3.627 3.633 3.662 3.690 3.737 + 3.765 3.779 3.817 3.824 3.852 3.881 3.906 3.922 + 3.931 3.956 3.999 4.019 4.040 4.081 4.117 4.130 + 4.147 4.190 4.200 4.247 4.266 4.310 4.319 4.353 + 4.373 4.459 4.483 4.689 4.710 4.750 4.763 4.811 + 4.832 4.864 4.883 4.929 4.970 5.031 5.095 5.135 + 5.187 5.256 5.267 5.305 5.314 5.357 5.379 5.448 + 5.516 5.556 5.670 5.747 5.766 5.803 5.810 5.886 + 6.029 6.064 6.149 6.722 12.116 12.845 13.420 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.507 + -0.482 -0.469 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.109 0.121 0.151 0.160 0.178 0.215 + 0.259 0.291 0.304 0.358 0.362 0.368 0.423 0.448 + 0.468 0.483 0.502 0.513 0.527 0.534 0.552 0.586 + 0.596 0.622 0.638 0.672 0.754 0.797 0.810 0.854 + 0.868 0.955 0.970 1.006 1.027 1.055 1.098 1.106 + 1.126 1.178 1.182 1.200 1.204 1.219 1.250 1.302 + 1.321 1.334 1.342 1.367 1.407 1.436 1.463 1.496 + 1.561 1.566 1.605 1.623 1.688 1.753 1.867 1.876 + 2.244 2.286 2.295 2.335 2.418 2.439 2.484 2.544 + 2.604 2.658 2.665 2.676 2.792 2.805 2.831 2.847 + 2.888 2.916 2.937 2.987 2.994 3.007 3.074 3.094 + 3.104 3.111 3.146 3.208 3.222 3.234 3.271 3.306 + 3.316 3.331 3.365 3.397 3.432 3.441 3.471 3.494 + 3.502 3.529 3.539 3.627 3.633 3.662 3.690 3.737 + 3.765 3.779 3.817 3.824 3.852 3.881 3.906 3.922 + 3.931 3.956 3.999 4.019 4.040 4.081 4.117 4.130 + 4.147 4.190 4.200 4.247 4.266 4.310 4.319 4.353 + 4.373 4.459 4.483 4.689 4.710 4.750 4.763 4.811 + 4.832 4.864 4.883 4.929 4.970 5.031 5.095 5.135 + 5.187 5.256 5.267 5.305 5.314 5.357 5.379 5.448 + 5.516 5.556 5.670 5.747 5.766 5.803 5.810 5.886 + 6.029 6.064 6.149 6.722 12.116 12.845 13.420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324209 0.000000 + 2 C -0.131438 0.000000 + 3 N -0.417411 0.000000 + 4 H 0.099473 0.000000 + 5 H 0.102433 0.000000 + 6 H 0.100308 0.000000 + 7 H 0.115280 0.000000 + 8 H 0.114693 0.000000 + 9 H 0.171465 0.000000 + 10 H 0.169408 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7899 Y -0.3444 Z -0.9506 + Tot 1.2830 + Quadrupole Moments (Debye-Ang) + XX -23.1634 XY 0.6077 YY -19.3565 + XZ 2.9003 YZ -0.4080 ZZ -21.3152 + Octopole Moments (Debye-Ang^2) + XXX 0.3220 XXY 0.7036 XYY -2.6818 + YYY -0.6439 XXZ -6.4240 XYZ 0.0154 + YYZ -0.9240 XZZ -0.5481 YZZ 0.7022 + ZZZ -5.8713 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.3007 XXXY -4.0314 XXYY -35.0502 + XYYY -4.3037 YYYY -49.0199 XXXZ 27.6445 + XXYZ -1.0540 XYYZ 5.5595 YYYZ -5.4213 + XXZZ -40.7504 XYZZ -2.0916 YYZZ -20.1976 + XZZZ 20.1589 YZZZ -3.9172 ZZZZ -59.3119 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003553 -0.0024044 0.0014884 0.0000578 0.0000835 -0.0000674 + 2 0.0006137 -0.0005010 -0.0012593 -0.0000732 -0.0000770 0.0000100 + 3 -0.0000834 0.0014239 -0.0007556 0.0000812 -0.0000179 0.0000530 + 7 8 9 10 + 1 0.0009711 0.0005593 -0.0002467 -0.0000862 + 2 0.0000199 0.0002194 0.0004677 0.0005798 + 3 -0.0013755 0.0002337 0.0010083 -0.0005678 + Max gradient component = 2.404E-03 + RMS gradient = 7.787E-04 + Gradient time: CPU 6.06 s wall 6.53 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1676573025 -0.1111771242 -0.4083870552 + 2 C 0.0274127631 0.3934572560 0.4696115999 + 3 N -1.2323270018 -0.3263241423 0.3166210686 + 4 H 2.0846545495 0.4563305880 -0.2441721216 + 5 H 0.9043926571 -0.0349126900 -1.4641859915 + 6 H 1.3796123413 -1.1601264737 -0.1932728381 + 7 H -0.1561091200 1.4452961074 0.2446993025 + 8 H 0.3282275061 0.3484536212 1.5181300819 + 9 H -1.6293179823 -0.1373445500 -0.5946413174 + 10 H -1.0702061625 -1.3252550594 0.3559550114 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152541769 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015407 0.045098 0.070628 0.079692 0.082501 0.083471 + 0.113069 0.137676 0.159713 0.159999 0.160000 0.162778 + 0.167027 0.228965 0.325290 0.346171 0.347125 0.347227 + 0.347564 0.348594 0.370802 0.453263 0.455619 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00005834 + Step Taken. Stepsize is 0.047920 + + Maximum Tolerance Cnvgd? + Gradient 0.001158 0.000300 NO + Displacement 0.027764 0.001200 NO + Energy change -0.000082 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040445 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1663531684 -0.1118214042 -0.4085216026 + 2 C 0.0281214398 0.3948257555 0.4723999366 + 3 N -1.2356109690 -0.3218374191 0.3191980213 + 4 H 2.0837827259 0.4556175867 -0.2470084727 + 5 H 0.8987473295 -0.0331035794 -1.4631155012 + 6 H 1.3785432871 -1.1612596184 -0.1961730791 + 7 H -0.1567914112 1.4459206545 0.2465114205 + 8 H 0.3266902972 0.3459576033 1.5204727766 + 9 H -1.6157471109 -0.1445682293 -0.6029464318 + 10 H -1.0700919037 -1.3213338170 0.3595406728 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0325413893 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525872 + N ( 3) 2.518554 1.460855 + H ( 4) 1.090757 2.178758 3.455923 + H ( 5) 1.090861 2.165025 2.795621 1.766939 + H ( 6) 1.091530 2.166110 2.793571 1.764721 1.762976 + H ( 7) 2.146239 1.090880 2.072222 2.498887 2.494895 3.057877 + H ( 8) 2.153048 1.090866 2.080816 2.494672 3.061492 2.514950 + H ( 9) 2.789078 2.037061 1.013054 3.764762 2.659887 3.188244 + H ( 10) 2.656036 2.040591 1.013912 3.670475 2.976229 2.516000 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.751186 + H ( 9) 2.319436 2.919347 + H ( 10) 2.916263 2.465487 1.615208 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0884679239 3.49E-02 + 2 -134.9335067794 1.34E-02 + 3 -135.0997513664 4.01E-03 + 4 -135.1225940791 2.88E-03 + 5 -135.1522517034 2.92E-04 + 6 -135.1525610905 5.88E-05 + 7 -135.1525759438 8.51E-06 + 8 -135.1525762838 3.03E-06 + 9 -135.1525763193 8.84E-07 + 10 -135.1525763230 1.22E-07 + 11 -135.1525763233 3.41E-08 + 12 -135.1525763233 7.82E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.31 s wall 26.54 s + SCF energy in the final basis set = -135.1525763233 + Total energy in the final basis set = -135.1525763233 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.304 0.357 0.363 0.368 0.421 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.796 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.127 1.178 1.181 1.201 1.204 1.219 1.250 1.303 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.686 1.753 1.865 1.876 + 2.243 2.285 2.296 2.334 2.418 2.438 2.480 2.543 + 2.604 2.658 2.667 2.674 2.793 2.803 2.832 2.846 + 2.889 2.915 2.937 2.984 2.993 3.002 3.073 3.094 + 3.104 3.112 3.145 3.211 3.222 3.234 3.273 3.305 + 3.319 3.330 3.366 3.398 3.434 3.440 3.471 3.491 + 3.502 3.528 3.537 3.629 3.630 3.657 3.691 3.737 + 3.766 3.778 3.816 3.822 3.849 3.881 3.904 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.115 4.126 + 4.145 4.189 4.200 4.245 4.266 4.307 4.317 4.355 + 4.374 4.465 4.486 4.690 4.711 4.750 4.762 4.810 + 4.833 4.862 4.882 4.933 4.970 5.035 5.094 5.133 + 5.187 5.254 5.265 5.304 5.311 5.353 5.375 5.447 + 5.516 5.560 5.658 5.744 5.767 5.802 5.809 5.881 + 6.027 6.056 6.145 6.726 12.119 12.807 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.304 0.357 0.363 0.368 0.421 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.796 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.127 1.178 1.181 1.201 1.204 1.219 1.250 1.303 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.686 1.753 1.865 1.876 + 2.243 2.285 2.296 2.334 2.418 2.438 2.480 2.543 + 2.604 2.658 2.667 2.674 2.793 2.803 2.832 2.846 + 2.889 2.915 2.937 2.984 2.993 3.002 3.073 3.094 + 3.104 3.112 3.145 3.211 3.222 3.234 3.273 3.305 + 3.319 3.330 3.366 3.398 3.434 3.440 3.471 3.491 + 3.502 3.528 3.537 3.629 3.630 3.657 3.691 3.737 + 3.766 3.778 3.816 3.822 3.849 3.881 3.904 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.115 4.126 + 4.145 4.189 4.200 4.245 4.266 4.307 4.317 4.355 + 4.374 4.465 4.486 4.690 4.711 4.750 4.762 4.810 + 4.833 4.862 4.882 4.933 4.970 5.035 5.094 5.133 + 5.187 5.254 5.265 5.304 5.311 5.353 5.375 5.447 + 5.516 5.560 5.658 5.744 5.767 5.802 5.809 5.881 + 6.027 6.056 6.145 6.726 12.119 12.807 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324912 0.000000 + 2 C -0.132354 0.000000 + 3 N -0.414982 0.000000 + 4 H 0.099826 0.000000 + 5 H 0.102451 0.000000 + 6 H 0.100729 0.000000 + 7 H 0.115701 0.000000 + 8 H 0.115426 0.000000 + 9 H 0.170030 0.000000 + 10 H 0.168086 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8272 Y -0.3568 Z -0.9552 + Tot 1.3130 + Quadrupole Moments (Debye-Ang) + XX -23.2623 XY 0.6246 YY -19.3693 + XZ 2.8991 YZ -0.4053 ZZ -21.2822 + Octopole Moments (Debye-Ang^2) + XXX 0.7098 XXY 0.6434 XYY -2.6368 + YYY -0.6790 XXZ -6.4412 XYZ 0.0089 + YYZ -0.9599 XZZ -0.5483 YZZ 0.6621 + ZZZ -5.9173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.8341 XXXY -3.9104 XXYY -35.0369 + XYYY -4.2973 YYYY -49.0173 XXXZ 27.6462 + XXYZ -1.0644 XYYZ 5.5730 YYYZ -5.4501 + XXZZ -40.7690 XYZZ -2.0416 YYZZ -20.2141 + XZZZ 20.2375 YZZZ -3.9703 ZZZZ -59.4413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001947 -0.0015596 0.0005696 0.0000092 -0.0000443 0.0000218 + 2 0.0002094 0.0001458 -0.0000813 -0.0000297 -0.0000079 -0.0000359 + 3 -0.0002831 0.0020353 0.0009350 0.0000802 -0.0000013 -0.0000543 + 7 8 9 10 + 1 0.0004950 0.0002512 -0.0000505 0.0001129 + 2 -0.0002526 -0.0000682 0.0000154 0.0001051 + 3 -0.0016048 -0.0001040 0.0002124 -0.0012155 + Max gradient component = 2.035E-03 + RMS gradient = 6.452E-04 + Gradient time: CPU 6.09 s wall 6.60 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1663531684 -0.1118214042 -0.4085216026 + 2 C 0.0281214398 0.3948257555 0.4723999366 + 3 N -1.2356109690 -0.3218374191 0.3191980213 + 4 H 2.0837827259 0.4556175867 -0.2470084727 + 5 H 0.8987473295 -0.0331035794 -1.4631155012 + 6 H 1.3785432871 -1.1612596184 -0.1961730791 + 7 H -0.1567914112 1.4459206545 0.2465114205 + 8 H 0.3266902972 0.3459576033 1.5204727766 + 9 H -1.6157471109 -0.1445682293 -0.6029464318 + 10 H -1.0700919037 -1.3213338170 0.3595406728 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152576323 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016544 0.045164 0.066578 0.076697 0.082404 0.083455 + 0.097775 0.137223 0.159859 0.159999 0.160182 0.163051 + 0.165858 0.227591 0.326592 0.343675 0.346956 0.347131 + 0.347461 0.347701 0.369770 0.452855 0.455173 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000789 + Step Taken. Stepsize is 0.010704 + + Maximum Tolerance Cnvgd? + Gradient 0.000607 0.000300 NO + Displacement 0.007693 0.001200 NO + Energy change -0.000035 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007657 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1663838043 -0.1122277164 -0.4085823228 + 2 C 0.0290727699 0.3952644420 0.4721489530 + 3 N -1.2363127603 -0.3213143483 0.3200193121 + 4 H 2.0838976870 0.4554132874 -0.2483863878 + 5 H 0.8983297502 -0.0339338548 -1.4631038451 + 6 H 1.3783422358 -1.1614656559 -0.1954511279 + 7 H -0.1581105782 1.4463665056 0.2483273498 + 8 H 0.3261075992 0.3461820507 1.5206187474 + 9 H -1.6143740205 -0.1448844295 -0.6035078080 + 10 H -1.0693396343 -1.3210027480 0.3582748699 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0187236574 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525356 + N ( 3) 2.519430 1.462132 + H ( 4) 1.090739 2.178324 3.456904 + H ( 5) 1.090871 2.164491 2.796214 1.766514 + H ( 6) 1.091445 2.165555 2.794277 1.764910 1.763146 + H ( 7) 2.148262 1.090848 2.071800 2.501063 2.497269 3.059153 + H ( 8) 2.153606 1.090838 2.080420 2.496224 3.061785 2.514974 + H ( 9) 2.787773 2.037085 1.013390 3.763467 2.657987 3.186895 + H ( 10) 2.654744 2.040845 1.014259 3.669686 2.974170 2.514600 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.750314 + H ( 9) 2.319139 2.918652 + H ( 10) 2.915606 2.465324 1.614107 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0873146480 3.49E-02 + 2 -134.9333623675 1.34E-02 + 3 -135.0997271085 4.01E-03 + 4 -135.1225881236 2.88E-03 + 5 -135.1522534942 2.93E-04 + 6 -135.1525659109 5.88E-05 + 7 -135.1525807666 8.54E-06 + 8 -135.1525811081 3.07E-06 + 9 -135.1525811444 8.82E-07 + 10 -135.1525811481 1.22E-07 + 11 -135.1525811483 3.41E-08 + 12 -135.1525811484 7.81E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.16 s wall 25.96 s + SCF energy in the final basis set = -135.1525811484 + Total energy in the final basis set = -135.1525811484 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.875 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.094 + 3.104 3.112 3.145 3.211 3.222 3.235 3.273 3.305 + 3.319 3.329 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.536 3.629 3.629 3.656 3.691 3.738 + 3.765 3.777 3.815 3.822 3.849 3.881 3.903 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.200 4.244 4.267 4.306 4.316 4.356 + 4.374 4.466 4.486 4.690 4.710 4.750 4.762 4.810 + 4.831 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.253 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.655 5.743 5.768 5.801 5.809 5.880 + 6.026 6.055 6.143 6.726 12.116 12.791 13.414 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.637 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.332 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.875 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.094 + 3.104 3.112 3.145 3.211 3.222 3.235 3.273 3.305 + 3.319 3.329 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.536 3.629 3.629 3.656 3.691 3.738 + 3.765 3.777 3.815 3.822 3.849 3.881 3.903 3.922 + 3.930 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.200 4.244 4.267 4.306 4.316 4.356 + 4.374 4.466 4.486 4.690 4.710 4.750 4.762 4.810 + 4.831 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.253 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.655 5.743 5.768 5.801 5.809 5.880 + 6.026 6.055 6.143 6.726 12.116 12.791 13.414 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324894 0.000000 + 2 C -0.132590 0.000000 + 3 N -0.414742 0.000000 + 4 H 0.099945 0.000000 + 5 H 0.102489 0.000000 + 6 H 0.100895 0.000000 + 7 H 0.115826 0.000000 + 8 H 0.115559 0.000000 + 9 H 0.169742 0.000000 + 10 H 0.167770 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8367 Y -0.3564 Z -0.9590 + Tot 1.3217 + Quadrupole Moments (Debye-Ang) + XX -23.2751 XY 0.6193 YY -19.3695 + XZ 2.8986 YZ -0.3980 ZZ -21.2828 + Octopole Moments (Debye-Ang^2) + XXX 0.7711 XXY 0.6466 XYY -2.6286 + YYY -0.6771 XXZ -6.4537 XYZ 0.0002 + YYZ -0.9646 XZZ -0.5412 YZZ 0.6647 + ZZZ -5.9306 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.9335 XXXY -3.9037 XXYY -35.0476 + XYYY -4.3057 YYYY -49.0273 XXXZ 27.6495 + XXYZ -1.0651 XYYZ 5.5825 YYYZ -5.4442 + XXZZ -40.7874 XYZZ -2.0404 YYZZ -20.2189 + XZZZ 20.2516 YZZZ -3.9756 ZZZZ -59.4521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001942 -0.0005982 -0.0000081 -0.0000106 -0.0000374 0.0000046 + 2 0.0000109 0.0003166 0.0000426 0.0000016 0.0000382 -0.0000099 + 3 -0.0001459 0.0015652 0.0014082 0.0000387 0.0000039 -0.0000557 + 7 8 9 10 + 1 0.0002390 0.0000638 -0.0000220 0.0001748 + 2 -0.0002659 -0.0000219 -0.0000485 -0.0000636 + 3 -0.0013865 -0.0000772 0.0000084 -0.0013593 + Max gradient component = 1.565E-03 + RMS gradient = 5.448E-04 + Gradient time: CPU 6.08 s wall 6.37 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1663838043 -0.1122277164 -0.4085823228 + 2 C 0.0290727699 0.3952644420 0.4721489530 + 3 N -1.2363127603 -0.3213143483 0.3200193121 + 4 H 2.0838976870 0.4554132874 -0.2483863878 + 5 H 0.8983297502 -0.0339338548 -1.4631038451 + 6 H 1.3783422358 -1.1614656559 -0.1954511279 + 7 H -0.1581105782 1.4463665056 0.2483273498 + 8 H 0.3261075992 0.3461820507 1.5206187474 + 9 H -1.6143740205 -0.1448844295 -0.6035078080 + 10 H -1.0693396343 -1.3210027480 0.3582748699 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152581148 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017262 0.040414 0.058288 0.074976 0.082536 0.083424 + 0.096821 0.137500 0.159808 0.160017 0.160227 0.161256 + 0.165629 0.228683 0.328078 0.345826 0.347093 0.347281 + 0.347415 0.348685 0.357089 0.453663 0.457376 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000105 + Step Taken. Stepsize is 0.004517 + + Maximum Tolerance Cnvgd? + Gradient 0.000169 0.000300 YES + Displacement 0.002088 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004408 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0202233084 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524897 + N ( 3) 2.519303 1.462455 + H ( 4) 1.090749 2.178043 3.456950 + H ( 5) 1.090876 2.164362 2.796233 1.766277 + H ( 6) 1.091412 2.164916 2.793965 1.764911 1.763185 + H ( 7) 2.148907 1.090863 2.071919 2.501627 2.498766 3.059388 + H ( 8) 2.153610 1.090932 2.080275 2.496718 3.061971 2.514387 + H ( 9) 2.787788 2.037070 1.013416 3.763364 2.658212 3.187200 + H ( 10) 2.653706 2.040810 1.014279 3.668992 2.972758 2.513416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749697 + H ( 9) 2.319106 2.918351 + H ( 10) 2.915519 2.465440 1.614062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17791 function pairs ( 22271 Cartesian) + Smallest overlap matrix eigenvalue = 8.44E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874145824 3.49E-02 + 2 -134.9333558564 1.34E-02 + 3 -135.0997209918 4.01E-03 + 4 -135.1225869889 2.88E-03 + 5 -135.1522539711 2.93E-04 + 6 -135.1525665278 5.88E-05 + 7 -135.1525813937 8.55E-06 + 8 -135.1525817357 3.07E-06 + 9 -135.1525817721 8.81E-07 + 10 -135.1525817759 1.22E-07 + 11 -135.1525817761 3.41E-08 + 12 -135.1525817761 7.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.24 s wall 25.88 s + SCF energy in the final basis set = -135.1525817761 + Total energy in the final basis set = -135.1525817761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324836 0.000000 + 2 C -0.132616 0.000000 + 3 N -0.414759 0.000000 + 4 H 0.099950 0.000000 + 5 H 0.102512 0.000000 + 6 H 0.100923 0.000000 + 7 H 0.115838 0.000000 + 8 H 0.115541 0.000000 + 9 H 0.169721 0.000000 + 10 H 0.167726 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8386 Y -0.3550 Z -0.9606 + Tot 1.3236 + Quadrupole Moments (Debye-Ang) + XX -23.2748 XY 0.6147 YY -19.3689 + XZ 2.8982 YZ -0.3946 ZZ -21.2850 + Octopole Moments (Debye-Ang^2) + XXX 0.7748 XXY 0.6550 XYY -2.6260 + YYY -0.6723 XXZ -6.4585 XYZ -0.0042 + YYZ -0.9638 XZZ -0.5372 YZZ 0.6688 + ZZZ -5.9333 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.9058 XXXY -3.9142 XXYY -35.0493 + XYYY -4.3095 YYYY -49.0320 XXXZ 27.6413 + XXYZ -1.0649 XYYZ 5.5849 YYYZ -5.4396 + XXZZ -40.7855 XYZZ -2.0444 YYZZ -20.2197 + XZZZ 20.2445 YZZZ -3.9745 ZZZZ -59.4453 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000508 -0.0002577 -0.0001587 -0.0000104 -0.0000080 -0.0000126 + 2 -0.0000141 0.0002793 -0.0000329 0.0000130 0.0000479 0.0000101 + 3 -0.0000358 0.0012412 0.0014725 0.0000158 -0.0000023 -0.0000399 + 7 8 9 10 + 1 0.0001923 0.0000040 -0.0000034 0.0002037 + 2 -0.0002429 0.0000237 -0.0000277 -0.0000564 + 3 -0.0012649 -0.0000188 -0.0000002 -0.0013678 + Max gradient component = 1.473E-03 + RMS gradient = 5.001E-04 + Gradient time: CPU 6.02 s wall 6.45 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152581776 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 170.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017274 0.026664 0.066118 0.076088 0.082478 0.083436 + 0.105463 0.137538 0.157945 0.159927 0.160038 0.163508 + 0.165683 0.228588 0.322154 0.345958 0.347025 0.347190 + 0.347455 0.348461 0.355962 0.453261 0.455602 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.002575 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001468 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524897 + N ( 3) 2.519303 1.462455 + H ( 4) 1.090749 2.178043 3.456950 + H ( 5) 1.090876 2.164362 2.796233 1.766277 + H ( 6) 1.091412 2.164916 2.793965 1.764911 1.763185 + H ( 7) 2.148907 1.090863 2.071919 2.501627 2.498766 3.059388 + H ( 8) 2.153610 1.090932 2.080275 2.496718 3.061971 2.514387 + H ( 9) 2.787788 2.037070 1.013416 3.763364 2.658212 3.187200 + H ( 10) 2.653706 2.040810 1.014279 3.668992 2.972758 2.513416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749697 + H ( 9) 2.319106 2.918351 + H ( 10) 2.915519 2.465440 1.614062 + + Final energy is -135.152581776114 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090863 +H 1 1.090932 2 106.633998 +N 1 1.462455 2 107.587301 3 -115.934965 0 +H 4 1.013416 1 109.385468 2 -54.758282 0 +H 4 1.014279 1 109.645015 2 -169.999992 0 +C 1 1.524897 2 109.353267 3 118.565900 0 +H 7 1.090749 1 111.678544 2 -59.161746 0 +H 7 1.090876 1 110.573908 2 61.277633 0 +H 7 1.091412 1 110.586000 2 -179.405592 0 +$end + +PES scan, value: 170.0000 energy: -135.1525817761 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524897 + N ( 3) 2.519303 1.462455 + H ( 4) 1.090749 2.178043 3.456950 + H ( 5) 1.090876 2.164362 2.796233 1.766277 + H ( 6) 1.091412 2.164916 2.793965 1.764911 1.763185 + H ( 7) 2.148907 1.090863 2.071919 2.501627 2.498766 3.059388 + H ( 8) 2.153610 1.090932 2.080275 2.496718 3.061971 2.514387 + H ( 9) 2.787788 2.037070 1.013416 3.763364 2.658212 3.187200 + H ( 10) 2.653706 2.040810 1.014279 3.668992 2.972758 2.513416 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.749697 + H ( 9) 2.319106 2.918351 + H ( 10) 2.915519 2.465440 1.614062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0874145848 3.49E-02 + 2 -134.9333558589 1.34E-02 + 3 -135.0997209942 4.01E-03 + 4 -135.1225869914 2.88E-03 + 5 -135.1522539736 2.93E-04 + 6 -135.1525665302 5.88E-05 + 7 -135.1525813962 8.55E-06 + 8 -135.1525817382 3.07E-06 + 9 -135.1525817746 8.81E-07 + 10 -135.1525817784 1.22E-07 + 11 -135.1525817786 3.41E-08 + 12 -135.1525817786 7.80E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 24.45 s + SCF energy in the final basis set = -135.1525817786 + Total energy in the final basis set = -135.1525817786 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.824 -0.694 -0.569 -0.506 + -0.482 -0.470 -0.422 -0.400 -0.305 + -- Virtual -- + 0.065 0.105 0.109 0.121 0.151 0.160 0.178 0.214 + 0.259 0.291 0.303 0.357 0.363 0.367 0.420 0.448 + 0.468 0.483 0.501 0.513 0.527 0.534 0.551 0.586 + 0.596 0.622 0.636 0.673 0.755 0.795 0.809 0.854 + 0.868 0.955 0.970 1.006 1.027 1.056 1.097 1.105 + 1.126 1.178 1.181 1.201 1.204 1.219 1.251 1.304 + 1.320 1.333 1.342 1.365 1.407 1.434 1.462 1.495 + 1.561 1.566 1.606 1.623 1.685 1.753 1.865 1.874 + 2.243 2.284 2.296 2.334 2.418 2.438 2.480 2.543 + 2.605 2.658 2.668 2.674 2.792 2.802 2.831 2.845 + 2.889 2.915 2.938 2.983 2.993 3.002 3.072 3.093 + 3.103 3.112 3.145 3.212 3.222 3.235 3.273 3.305 + 3.319 3.330 3.366 3.399 3.435 3.439 3.470 3.490 + 3.502 3.528 3.535 3.628 3.629 3.656 3.691 3.738 + 3.765 3.777 3.814 3.822 3.849 3.881 3.903 3.923 + 3.931 3.956 4.000 4.018 4.041 4.079 4.114 4.126 + 4.145 4.188 4.199 4.244 4.267 4.306 4.316 4.356 + 4.374 4.467 4.486 4.690 4.710 4.750 4.762 4.811 + 4.830 4.861 4.882 4.934 4.971 5.036 5.094 5.132 + 5.186 5.252 5.265 5.303 5.310 5.352 5.375 5.447 + 5.516 5.560 5.654 5.743 5.768 5.801 5.810 5.880 + 6.025 6.054 6.143 6.726 12.116 12.787 13.416 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.324836 0.000000 + 2 C -0.132616 0.000000 + 3 N -0.414759 0.000000 + 4 H 0.099950 0.000000 + 5 H 0.102512 0.000000 + 6 H 0.100923 0.000000 + 7 H 0.115838 0.000000 + 8 H 0.115541 0.000000 + 9 H 0.169721 0.000000 + 10 H 0.167726 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8386 Y -0.3550 Z -0.9606 + Tot 1.3236 + Quadrupole Moments (Debye-Ang) + XX -23.2748 XY 0.6147 YY -19.3689 + XZ 2.8982 YZ -0.3946 ZZ -21.2850 + Octopole Moments (Debye-Ang^2) + XXX 0.7748 XXY 0.6550 XYY -2.6260 + YYY -0.6723 XXZ -6.4585 XYZ -0.0042 + YYZ -0.9638 XZZ -0.5372 YZZ 0.6688 + ZZZ -5.9333 + Hexadecapole Moments (Debye-Ang^3) + XXXX -174.9058 XXXY -3.9142 XXYY -35.0493 + XYYY -4.3095 YYYY -49.0320 XXXZ 27.6413 + XXYZ -1.0649 XYYZ 5.5849 YYYZ -5.4396 + XXZZ -40.7855 XYZZ -2.0444 YYZZ -20.2197 + XZZZ 20.2445 YZZZ -3.9745 ZZZZ -59.4453 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000508 -0.0002577 -0.0001587 -0.0000104 -0.0000080 -0.0000126 + 2 -0.0000141 0.0002793 -0.0000329 0.0000130 0.0000479 0.0000101 + 3 -0.0000358 0.0012412 0.0014725 0.0000158 -0.0000023 -0.0000399 + 7 8 9 10 + 1 0.0001923 0.0000040 -0.0000034 0.0002037 + 2 -0.0002429 0.0000237 -0.0000277 -0.0000564 + 3 -0.0012649 -0.0000188 -0.0000002 -0.0013678 + Max gradient component = 1.473E-03 + RMS gradient = 5.001E-04 + Gradient time: CPU 5.96 s wall 6.33 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1662437595 -0.1123384849 -0.4085595152 + 2 C 0.0293855914 0.3953453946 0.4718502625 + 3 N -1.2363022013 -0.3214389331 0.3200964815 + 4 H 2.0837787216 0.4554879075 -0.2490690407 + 5 H 0.8983375737 -0.0348141826 -1.4631814089 + 6 H 1.3782563979 -1.1613536986 -0.1945564568 + 7 H -0.1584240142 1.4466132465 0.2492609672 + 8 H 0.3259148145 0.3463199324 1.5205636743 + 9 H -1.6145529143 -0.1443478487 -0.6032544483 + 10 H -1.0686408757 -1.3210758002 0.3572072248 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152581779 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 170.000 180.000 + + Attempting to Generate Delocalized Internal Coordinates + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.057486 0.070591 0.079541 0.082498 + 0.083507 0.105474 0.137191 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219853 0.298998 0.346500 0.347051 + 0.347116 0.347131 0.347262 0.366587 0.452635 0.454053 + 1.022753 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.01524648 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.01477400 + Step Taken. Stepsize is 0.171954 + + Maximum Tolerance Cnvgd? + Gradient 0.174533 0.000300 NO + Displacement 0.171950 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240028 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1889917229 -0.1117706583 -0.4218822530 + 2 C 0.0389390332 0.3907385587 0.4441230079 + 3 N -1.2336666909 -0.3160323126 0.3037204505 + 4 H 2.1046012658 0.4535805670 -0.2435935784 + 5 H 0.9380553332 -0.0260145938 -1.4800384483 + 6 H 1.3963201886 -1.1626388795 -0.2124087742 + 7 H -0.1892345457 1.4467731809 0.2933497868 + 8 H 0.3106347213 0.3399070253 1.4994853318 + 9 H -1.6388298965 -0.1508926963 -0.6103646842 + 10 H -1.1118142788 -1.3152526587 0.4279669016 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.8167994425 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524828 + N ( 3) 2.537222 1.462451 + H ( 4) 1.090756 2.178041 3.469278 + H ( 5) 1.090879 2.164368 2.825293 1.766249 + H ( 6) 1.091416 2.164832 2.810687 1.764880 1.763181 + H ( 7) 2.200028 1.090873 2.049007 2.556643 2.566085 3.094965 + H ( 8) 2.160365 1.090959 2.060334 2.503909 3.066776 2.523279 + H ( 9) 2.834366 2.054317 1.013400 3.809618 2.722547 3.223994 + H ( 10) 2.732091 2.057887 1.014262 3.731634 3.082951 2.593089 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.711661 + H ( 9) 2.338923 2.914235 + H ( 10) 2.915144 2.431268 1.646697 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000024 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2591 shell pairs + There are 17787 function pairs ( 22267 Cartesian) + Smallest overlap matrix eigenvalue = 8.98E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0806725000 3.48E-02 + 2 -134.9330921713 1.34E-02 + 3 -135.0990220129 4.02E-03 + 4 -135.1218096635 2.88E-03 + 5 -135.1515605227 2.90E-04 + 6 -135.1518671019 5.84E-05 + 7 -135.1518818232 8.56E-06 + 8 -135.1518821596 3.19E-06 + 9 -135.1518821992 8.37E-07 + 10 -135.1518822028 1.13E-07 + 11 -135.1518822030 3.15E-08 + 12 -135.1518822029 7.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.02 s wall 25.22 s + SCF energy in the final basis set = -135.1518822029 + Total energy in the final basis set = -135.1518822029 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.569 -0.505 + -0.479 -0.472 -0.423 -0.396 -0.302 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.161 0.177 0.215 + 0.259 0.291 0.302 0.359 0.361 0.368 0.426 0.449 + 0.471 0.484 0.503 0.510 0.528 0.534 0.551 0.586 + 0.596 0.627 0.641 0.674 0.757 0.785 0.815 0.851 + 0.868 0.951 0.970 1.014 1.019 1.051 1.094 1.104 + 1.116 1.172 1.183 1.204 1.209 1.216 1.256 1.307 + 1.323 1.338 1.351 1.363 1.415 1.438 1.453 1.495 + 1.569 1.573 1.605 1.622 1.700 1.742 1.858 1.872 + 2.252 2.279 2.287 2.330 2.410 2.431 2.495 2.543 + 2.602 2.663 2.671 2.674 2.785 2.815 2.827 2.846 + 2.889 2.910 2.936 2.979 2.997 3.013 3.079 3.084 + 3.098 3.113 3.153 3.210 3.220 3.243 3.272 3.302 + 3.310 3.328 3.354 3.398 3.431 3.438 3.471 3.501 + 3.501 3.530 3.549 3.614 3.651 3.663 3.677 3.728 + 3.756 3.765 3.811 3.825 3.855 3.882 3.903 3.922 + 3.935 3.961 3.989 4.025 4.055 4.074 4.124 4.135 + 4.149 4.177 4.191 4.267 4.278 4.308 4.320 4.343 + 4.372 4.449 4.467 4.684 4.711 4.751 4.763 4.797 + 4.823 4.860 4.886 4.924 4.981 5.024 5.097 5.140 + 5.166 5.230 5.263 5.300 5.312 5.358 5.377 5.436 + 5.502 5.542 5.677 5.754 5.780 5.800 5.806 5.880 + 6.026 6.091 6.163 6.694 12.072 12.837 13.386 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.524 -0.982 -0.822 -0.695 -0.569 -0.505 + -0.479 -0.472 -0.423 -0.396 -0.302 + -- Virtual -- + 0.066 0.106 0.110 0.120 0.151 0.161 0.177 0.215 + 0.259 0.291 0.302 0.359 0.361 0.368 0.426 0.449 + 0.471 0.484 0.503 0.510 0.528 0.534 0.551 0.586 + 0.596 0.627 0.641 0.674 0.757 0.785 0.815 0.851 + 0.868 0.951 0.970 1.014 1.019 1.051 1.094 1.104 + 1.116 1.172 1.183 1.204 1.209 1.216 1.256 1.307 + 1.323 1.338 1.351 1.363 1.415 1.438 1.453 1.495 + 1.569 1.573 1.605 1.622 1.700 1.742 1.858 1.872 + 2.252 2.279 2.287 2.330 2.410 2.431 2.495 2.543 + 2.602 2.663 2.671 2.674 2.785 2.815 2.827 2.846 + 2.889 2.910 2.936 2.979 2.997 3.013 3.079 3.084 + 3.098 3.113 3.153 3.210 3.220 3.243 3.272 3.302 + 3.310 3.328 3.354 3.398 3.431 3.438 3.471 3.501 + 3.501 3.530 3.549 3.614 3.651 3.663 3.677 3.728 + 3.756 3.765 3.811 3.825 3.855 3.882 3.903 3.922 + 3.935 3.961 3.989 4.025 4.055 4.074 4.124 4.135 + 4.149 4.177 4.191 4.267 4.278 4.308 4.320 4.343 + 4.372 4.449 4.467 4.684 4.711 4.751 4.763 4.797 + 4.823 4.860 4.886 4.924 4.981 5.024 5.097 5.140 + 5.166 5.230 5.263 5.300 5.312 5.358 5.377 5.436 + 5.502 5.542 5.677 5.754 5.780 5.800 5.806 5.880 + 6.026 6.091 6.163 6.694 12.072 12.837 13.386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.319065 0.000000 + 2 C -0.136444 0.000000 + 3 N -0.432510 0.000000 + 4 H 0.100286 0.000000 + 5 H 0.101182 0.000000 + 6 H 0.102171 0.000000 + 7 H 0.117865 0.000000 + 8 H 0.116566 0.000000 + 9 H 0.175745 0.000000 + 10 H 0.174202 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7347 Y -0.4057 Z -0.8501 + Tot 1.1946 + Quadrupole Moments (Debye-Ang) + XX -22.9602 XY 0.7112 YY -19.3533 + XZ 2.6979 YZ -0.5043 ZZ -21.2014 + Octopole Moments (Debye-Ang^2) + XXX -0.2952 XXY 0.2627 XYY -2.9733 + YYY -0.7233 XXZ -6.0430 XYZ 0.2680 + YYZ -0.3213 XZZ -0.9543 YZZ 0.5558 + ZZZ -5.1795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.5145 XXXY -3.1350 XXYY -35.1388 + XYYY -4.2287 YYYY -48.6704 XXXZ 27.9353 + XXYZ -1.4009 XYYZ 5.3409 YYYZ -5.4102 + XXZZ -40.9484 XYZZ -1.8110 YYZZ -19.8197 + XZZZ 20.3909 YZZZ -3.9992 ZZZZ -59.0561 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024475 0.0064105 -0.0002018 0.0001992 -0.0002559 0.0006692 + 2 -0.0031231 0.0001856 -0.0002814 -0.0001054 0.0001896 -0.0003707 + 3 0.0011084 -0.0079524 -0.0000591 -0.0001337 0.0000833 -0.0004254 + 7 8 9 10 + 1 -0.0045790 -0.0030004 -0.0020271 0.0003378 + 2 -0.0005471 0.0026815 0.0030483 -0.0016773 + 3 0.0057660 -0.0003273 -0.0005485 0.0024886 + Max gradient component = 7.952E-03 + RMS gradient = 2.684E-03 + Gradient time: CPU 5.97 s wall 6.76 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1889917229 -0.1117706583 -0.4218822530 + 2 C 0.0389390332 0.3907385587 0.4441230079 + 3 N -1.2336666909 -0.3160323126 0.3037204505 + 4 H 2.1046012658 0.4535805670 -0.2435935784 + 5 H 0.9380553332 -0.0260145938 -1.4800384483 + 6 H 1.3963201886 -1.1626388795 -0.2124087742 + 7 H -0.1892345457 1.4467731809 0.2933497868 + 8 H 0.3106347213 0.3399070253 1.4994853318 + 9 H -1.6388298965 -0.1508926963 -0.6103646842 + 10 H -1.1118142788 -1.3152526587 0.4279669016 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.151882203 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 179.852 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.964574 0.044998 0.063142 0.070594 0.080424 0.082563 + 0.083509 0.122381 0.142711 0.160000 0.162479 0.223510 + 0.303731 0.346535 0.347116 0.347123 0.347260 0.347926 + 0.367072 0.453269 0.457023 1.040464 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00002729 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00068497 + Step Taken. Stepsize is 0.075125 + + Maximum Tolerance Cnvgd? + Gradient 0.005231 0.000300 NO + Displacement 0.030383 0.001200 NO + Energy change 0.000700 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089905 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1792831704 -0.1071782927 -0.4206758596 + 2 C 0.0362441829 0.3920986517 0.4496770796 + 3 N -1.2324074054 -0.3175942124 0.2987207160 + 4 H 2.0967742939 0.4543419231 -0.2405933019 + 5 H 0.9281514617 -0.0171177080 -1.4784507277 + 6 H 1.3803102259 -1.1592480381 -0.2133818070 + 7 H -0.1676132092 1.4518691575 0.2877398973 + 8 H 0.3172448897 0.3340212551 1.5035641403 + 9 H -1.6208436594 -0.1692764688 -0.6237929334 + 10 H -1.1131470973 -1.3135187347 0.4375505370 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 82.9533353197 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.520963 + N ( 3) 2.525482 1.461482 + H ( 4) 1.090653 2.173967 3.459797 + H ( 5) 1.090901 2.163477 2.813652 1.766421 + H ( 6) 1.090978 2.157044 2.792297 1.765711 1.763323 + H ( 7) 2.178672 1.091281 2.065165 2.530148 2.545202 3.076544 + H ( 8) 2.154174 1.092251 2.068254 2.494652 3.064134 2.511546 + H ( 9) 2.808171 2.052662 1.011886 3.788987 2.692762 3.186755 + H ( 10) 2.728928 2.056788 1.012602 3.726769 3.085225 2.581635 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.721308 + H ( 9) 2.360272 2.921497 + H ( 10) 2.926405 2.428332 1.641187 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000025 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.85E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0883557688 3.49E-02 + 2 -134.9341589384 1.34E-02 + 3 -135.0995793880 4.01E-03 + 4 -135.1223016931 2.88E-03 + 5 -135.1520543649 2.86E-04 + 6 -135.1523509296 5.88E-05 + 7 -135.1523657982 8.49E-06 + 8 -135.1523661317 3.09E-06 + 9 -135.1523661688 8.45E-07 + 10 -135.1523661725 1.10E-07 + 11 -135.1523661726 2.98E-08 + 12 -135.1523661726 6.98E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.04 s wall 25.72 s + SCF energy in the final basis set = -135.1523661726 + Total energy in the final basis set = -135.1523661726 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.479 -0.472 -0.423 -0.397 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.215 + 0.259 0.291 0.303 0.359 0.361 0.368 0.427 0.449 + 0.470 0.483 0.503 0.512 0.528 0.534 0.552 0.586 + 0.596 0.627 0.641 0.675 0.757 0.787 0.816 0.854 + 0.865 0.950 0.970 1.012 1.022 1.053 1.096 1.105 + 1.119 1.177 1.184 1.203 1.209 1.217 1.252 1.306 + 1.322 1.339 1.346 1.363 1.418 1.434 1.456 1.494 + 1.569 1.571 1.605 1.622 1.697 1.746 1.867 1.873 + 2.250 2.283 2.291 2.329 2.413 2.434 2.495 2.543 + 2.606 2.666 2.670 2.675 2.786 2.816 2.829 2.846 + 2.888 2.912 2.937 2.982 2.998 3.013 3.081 3.085 + 3.100 3.112 3.153 3.211 3.223 3.240 3.270 3.304 + 3.311 3.331 3.352 3.398 3.433 3.438 3.474 3.501 + 3.502 3.532 3.553 3.621 3.651 3.661 3.679 3.732 + 3.761 3.773 3.815 3.826 3.854 3.886 3.900 3.924 + 3.936 3.960 3.988 4.025 4.049 4.075 4.127 4.140 + 4.150 4.186 4.194 4.264 4.278 4.310 4.326 4.345 + 4.369 4.450 4.471 4.688 4.702 4.753 4.763 4.808 + 4.821 4.869 4.883 4.920 4.973 5.021 5.097 5.140 + 5.171 5.245 5.265 5.303 5.317 5.363 5.383 5.442 + 5.512 5.546 5.680 5.751 5.780 5.804 5.807 5.886 + 6.026 6.091 6.155 6.700 12.102 12.869 13.419 + + Beta MOs + -- Occupied -- +-14.717 -10.555 -10.523 -0.982 -0.823 -0.694 -0.570 -0.507 + -0.479 -0.472 -0.423 -0.397 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.161 0.178 0.215 + 0.259 0.291 0.303 0.359 0.361 0.368 0.427 0.449 + 0.470 0.483 0.503 0.512 0.528 0.534 0.552 0.586 + 0.596 0.627 0.641 0.675 0.757 0.787 0.816 0.854 + 0.865 0.950 0.970 1.012 1.022 1.053 1.096 1.105 + 1.119 1.177 1.184 1.203 1.209 1.217 1.252 1.306 + 1.322 1.339 1.346 1.363 1.418 1.434 1.456 1.494 + 1.569 1.571 1.605 1.622 1.697 1.746 1.867 1.873 + 2.250 2.283 2.291 2.329 2.413 2.434 2.495 2.543 + 2.606 2.666 2.670 2.675 2.786 2.816 2.829 2.846 + 2.888 2.912 2.937 2.982 2.998 3.013 3.081 3.085 + 3.100 3.112 3.153 3.211 3.223 3.240 3.270 3.304 + 3.311 3.331 3.352 3.398 3.433 3.438 3.474 3.501 + 3.502 3.532 3.553 3.621 3.651 3.661 3.679 3.732 + 3.761 3.773 3.815 3.826 3.854 3.886 3.900 3.924 + 3.936 3.960 3.988 4.025 4.049 4.075 4.127 4.140 + 4.150 4.186 4.194 4.264 4.278 4.310 4.326 4.345 + 4.369 4.450 4.471 4.688 4.702 4.753 4.763 4.808 + 4.821 4.869 4.883 4.920 4.973 5.021 5.097 5.140 + 5.171 5.245 5.265 5.303 5.317 5.363 5.383 5.442 + 5.512 5.546 5.680 5.751 5.780 5.804 5.807 5.886 + 6.026 6.091 6.155 6.700 12.102 12.869 13.419 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.318967 0.000000 + 2 C -0.135143 0.000000 + 3 N -0.430840 0.000000 + 4 H 0.099394 0.000000 + 5 H 0.101161 0.000000 + 6 H 0.101276 0.000000 + 7 H 0.117582 0.000000 + 8 H 0.115963 0.000000 + 9 H 0.175105 0.000000 + 10 H 0.174468 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7509 Y -0.4208 Z -0.8330 + Tot 1.1978 + Quadrupole Moments (Debye-Ang) + XX -23.0794 XY 0.8032 YY -19.3542 + XZ 2.6997 YZ -0.5346 ZZ -21.1210 + Octopole Moments (Debye-Ang^2) + XXX -0.0036 XXY 0.1664 XYY -2.9255 + YYY -0.7561 XXZ -5.9679 XYZ 0.2755 + YYZ -0.3356 XZZ -0.9761 YZZ 0.4784 + ZZZ -5.1564 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.7815 XXXY -3.2509 XXYY -34.9467 + XYYY -4.3719 YYYY -48.7264 XXXZ 27.5668 + XXYZ -1.3831 XYYZ 5.2481 YYYZ -5.4771 + XXZZ -40.5591 XYZZ -1.8335 YYZZ -19.8355 + XZZZ 20.1256 YZZZ -4.0305 ZZZZ -59.0457 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001739 0.0044957 0.0004906 -0.0001039 -0.0000612 -0.0000457 + 2 -0.0013959 -0.0000429 -0.0026681 0.0000295 0.0001110 0.0000385 + 3 0.0013129 -0.0062929 -0.0016639 0.0000148 -0.0000125 0.0000358 + 7 8 9 10 + 1 -0.0017421 -0.0014100 -0.0014107 -0.0003865 + 2 0.0001348 0.0021090 0.0021453 -0.0004613 + 3 0.0038730 0.0003993 0.0005022 0.0018313 + Max gradient component = 6.293E-03 + RMS gradient = 1.905E-03 + Gradient time: CPU 6.08 s wall 6.34 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1792831704 -0.1071782927 -0.4206758596 + 2 C 0.0362441829 0.3920986517 0.4496770796 + 3 N -1.2324074054 -0.3175942124 0.2987207160 + 4 H 2.0967742939 0.4543419231 -0.2405933019 + 5 H 0.9281514617 -0.0171177080 -1.4784507277 + 6 H 1.3803102259 -1.1592480381 -0.2133818070 + 7 H -0.1676132092 1.4518691575 0.2877398973 + 8 H 0.3172448897 0.3340212551 1.5035641403 + 9 H -1.6208436594 -0.1692764688 -0.6237929334 + 10 H -1.1131470973 -1.3135187347 0.4375505370 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152366173 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.953902 0.033494 0.045019 0.070595 0.078442 0.082618 + 0.083504 0.108093 0.137267 0.159906 0.160000 0.167103 + 0.228731 0.324699 0.346571 0.347104 0.347117 0.347241 + 0.350894 0.372316 0.453042 0.459801 1.056132 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000006 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00056404 + Step Taken. Stepsize is 0.125232 + + Maximum Tolerance Cnvgd? + Gradient 0.001962 0.000300 NO + Displacement 0.066953 0.001200 NO + Energy change -0.000484 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.125556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1690341399 -0.1026836964 -0.4196254094 + 2 C 0.0291520978 0.3922832333 0.4602396479 + 3 N -1.2361432505 -0.3115210419 0.2960961778 + 4 H 2.0893980062 0.4544229662 -0.2391842427 + 5 H 0.9146416615 -0.0041111433 -1.4757908463 + 6 H 1.3690563573 -1.1570758384 -0.2227784975 + 7 H -0.1472372182 1.4539719602 0.2776461284 + 8 H 0.3200055518 0.3205570389 1.5107877707 + 9 H -1.5882205247 -0.1949336451 -0.6444441184 + 10 H -1.1156899680 -1.3025123006 0.4574111301 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0723176172 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.522657 + N ( 3) 2.518084 1.457140 + H ( 4) 1.090870 2.176619 3.454334 + H ( 5) 1.090833 2.165510 2.803562 1.766211 + H ( 6) 1.091101 2.159252 2.787698 1.765245 1.762345 + H ( 7) 2.154515 1.091621 2.074373 2.503747 2.515578 3.060579 + H ( 8) 2.150925 1.092425 2.072824 2.492202 3.062459 2.507819 + H ( 9) 2.767943 2.044760 1.011023 3.756432 2.644214 3.138313 + H ( 10) 2.725573 2.045239 1.011234 3.720841 3.089557 2.580266 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.738845 + H ( 9) 2.376041 2.924394 + H ( 10) 2.927187 2.409394 1.632207 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000026 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2592 shell pairs + There are 17788 function pairs ( 22268 Cartesian) + Smallest overlap matrix eigenvalue = 8.66E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0950459882 3.50E-02 + 2 -134.9346900234 1.34E-02 + 3 -135.0999850641 4.01E-03 + 4 -135.1227290172 2.88E-03 + 5 -135.1523929519 2.83E-04 + 6 -135.1526833118 5.88E-05 + 7 -135.1526981861 8.36E-06 + 8 -135.1526985139 2.98E-06 + 9 -135.1526985482 8.62E-07 + 10 -135.1526985519 1.06E-07 + 11 -135.1526985521 2.67E-08 + 12 -135.1526985521 5.89E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.23 s wall 25.15 s + SCF energy in the final basis set = -135.1526985521 + Total energy in the final basis set = -135.1526985521 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.479 -0.473 -0.423 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.215 + 0.260 0.291 0.304 0.359 0.360 0.369 0.425 0.447 + 0.468 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.625 0.640 0.676 0.759 0.789 0.815 0.856 + 0.862 0.951 0.969 1.008 1.025 1.055 1.096 1.104 + 1.124 1.181 1.183 1.203 1.208 1.219 1.250 1.306 + 1.321 1.337 1.343 1.362 1.420 1.429 1.461 1.493 + 1.569 1.569 1.605 1.620 1.693 1.752 1.872 1.876 + 2.247 2.286 2.293 2.330 2.416 2.438 2.490 2.546 + 2.606 2.665 2.670 2.677 2.790 2.814 2.832 2.848 + 2.889 2.914 2.937 2.987 2.996 3.004 3.079 3.090 + 3.104 3.110 3.149 3.216 3.225 3.235 3.268 3.306 + 3.313 3.335 3.354 3.396 3.434 3.441 3.477 3.497 + 3.501 3.532 3.557 3.630 3.647 3.657 3.681 3.734 + 3.767 3.778 3.820 3.825 3.850 3.891 3.897 3.924 + 3.929 3.957 3.989 4.023 4.044 4.079 4.126 4.140 + 4.150 4.190 4.200 4.260 4.273 4.311 4.330 4.348 + 4.367 4.456 4.478 4.694 4.699 4.754 4.761 4.815 + 4.824 4.874 4.879 4.920 4.966 5.023 5.098 5.136 + 5.181 5.256 5.265 5.305 5.317 5.361 5.383 5.447 + 5.521 5.551 5.682 5.752 5.776 5.807 5.809 5.889 + 6.032 6.085 6.153 6.710 12.139 12.900 13.427 + + Beta MOs + -- Occupied -- +-14.718 -10.555 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.479 -0.473 -0.423 -0.398 -0.302 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.215 + 0.260 0.291 0.304 0.359 0.360 0.369 0.425 0.447 + 0.468 0.483 0.502 0.513 0.528 0.535 0.552 0.586 + 0.596 0.625 0.640 0.676 0.759 0.789 0.815 0.856 + 0.862 0.951 0.969 1.008 1.025 1.055 1.096 1.104 + 1.124 1.181 1.183 1.203 1.208 1.219 1.250 1.306 + 1.321 1.337 1.343 1.362 1.420 1.429 1.461 1.493 + 1.569 1.569 1.605 1.620 1.693 1.752 1.872 1.876 + 2.247 2.286 2.293 2.330 2.416 2.438 2.490 2.546 + 2.606 2.665 2.670 2.677 2.790 2.814 2.832 2.848 + 2.889 2.914 2.937 2.987 2.996 3.004 3.079 3.090 + 3.104 3.110 3.149 3.216 3.225 3.235 3.268 3.306 + 3.313 3.335 3.354 3.396 3.434 3.441 3.477 3.497 + 3.501 3.532 3.557 3.630 3.647 3.657 3.681 3.734 + 3.767 3.778 3.820 3.825 3.850 3.891 3.897 3.924 + 3.929 3.957 3.989 4.023 4.044 4.079 4.126 4.140 + 4.150 4.190 4.200 4.260 4.273 4.311 4.330 4.348 + 4.367 4.456 4.478 4.694 4.699 4.754 4.761 4.815 + 4.824 4.874 4.879 4.920 4.966 5.023 5.098 5.136 + 5.181 5.256 5.265 5.305 5.317 5.361 5.383 5.447 + 5.521 5.551 5.682 5.752 5.776 5.807 5.809 5.889 + 6.032 6.085 6.153 6.710 12.139 12.900 13.427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.321121 0.000000 + 2 C -0.134450 0.000000 + 3 N -0.424776 0.000000 + 4 H 0.099046 0.000000 + 5 H 0.101224 0.000000 + 6 H 0.100558 0.000000 + 7 H 0.116933 0.000000 + 8 H 0.115893 0.000000 + 9 H 0.173337 0.000000 + 10 H 0.173357 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.7904 Y -0.4604 Z -0.8132 + Tot 1.2239 + Quadrupole Moments (Debye-Ang) + XX -23.2904 XY 0.9164 YY -19.3978 + XZ 2.6831 YZ -0.5874 ZZ -20.9956 + Octopole Moments (Debye-Ang^2) + XXX 0.7376 XXY -0.0139 XYY -2.8124 + YYY -0.8475 XXZ -5.8891 XYZ 0.2979 + YYZ -0.4169 XZZ -1.0050 YZZ 0.3154 + ZZZ -5.1738 + Hexadecapole Moments (Debye-Ang^3) + XXXX -175.8549 XXXY -3.1379 XXYY -34.7710 + XYYY -4.4138 YYYY -48.6984 XXXZ 27.2572 + XXYZ -1.3828 XYYZ 5.1950 YYYZ -5.5867 + XXZZ -40.2370 XYZZ -1.7426 YYZZ -19.8502 + XZZZ 20.0300 YZZZ -4.1261 ZZZZ -59.2441 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007599 -0.0010146 0.0017799 0.0000494 0.0001653 -0.0002301 + 2 0.0004946 -0.0011651 -0.0024510 -0.0000204 -0.0000824 0.0001782 + 3 0.0004705 -0.0019347 -0.0021448 0.0000082 -0.0000064 0.0001707 + 7 8 9 10 + 1 0.0005695 0.0001286 -0.0004540 -0.0002341 + 2 0.0002889 0.0006530 0.0009934 0.0011110 + 3 0.0006641 0.0006326 0.0012335 0.0009064 + Max gradient component = 2.451E-03 + RMS gradient = 9.595E-04 + Gradient time: CPU 6.07 s wall 6.55 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1690341399 -0.1026836964 -0.4196254094 + 2 C 0.0291520978 0.3922832333 0.4602396479 + 3 N -1.2361432505 -0.3115210419 0.2960961778 + 4 H 2.0893980062 0.4544229662 -0.2391842427 + 5 H 0.9146416615 -0.0041111433 -1.4757908463 + 6 H 1.3690563573 -1.1570758384 -0.2227784975 + 7 H -0.1472372182 1.4539719602 0.2776461284 + 8 H 0.3200055518 0.3205570389 1.5107877707 + 9 H -1.5882205247 -0.1949336451 -0.6444441184 + 10 H -1.1156899680 -1.3025123006 0.4574111301 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152698552 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.943130 0.023669 0.045021 0.070700 0.079131 0.082667 + 0.083518 0.116128 0.139460 0.159981 0.160000 0.161133 + 0.167984 0.229368 0.326609 0.346577 0.347101 0.347125 + 0.347303 0.355359 0.375763 0.453437 0.468500 1.074756 + + Minimum Search - Taking P-RFO Step + Searching for Lamda that Maximizes Along the Constraint modes Only + Value Taken Lamda = 0.00000043 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00007870 + Step Taken. Stepsize is 0.050198 + + Maximum Tolerance Cnvgd? + Gradient 0.001432 0.000300 NO + Displacement 0.031562 0.001200 NO + Energy change -0.000332 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.045546 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1672094931 -0.1024743185 -0.4194835957 + 2 C 0.0281668805 0.3932895629 0.4644563431 + 3 N -1.2393248516 -0.3072674531 0.2967686449 + 4 H 2.0879639427 0.4542774005 -0.2402221536 + 5 H 0.9089345321 -0.0002570093 -1.4744513101 + 6 H 1.3686731983 -1.1577487838 -0.2274924778 + 7 H -0.1446650093 1.4545653681 0.2763352469 + 8 H 0.3205305236 0.3168572138 1.5133218056 + 9 H -1.5741275830 -0.2044309201 -0.6525765846 + 10 H -1.1193642732 -1.2984135277 0.4637018219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0449431434 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524647 + N ( 3) 2.519199 1.457887 + H ( 4) 1.090823 2.177856 3.455309 + H ( 5) 1.090922 2.165639 2.801159 1.766362 + H ( 6) 1.091353 2.163671 2.792816 1.765268 1.762400 + H ( 7) 2.151639 1.091589 2.074308 2.500408 2.508353 3.060755 + H ( 8) 2.151381 1.091530 2.074291 2.493516 3.061628 2.510677 + H ( 9) 2.753118 2.042640 1.011892 3.743641 2.623502 3.122433 + H ( 10) 2.727399 2.044184 1.012239 3.722148 3.091220 2.586091 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.743824 + H ( 9) 2.378762 2.924481 + H ( 10) 2.926438 2.405015 1.627785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.62E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0918642979 3.49E-02 + 2 -134.9343005082 1.34E-02 + 3 -135.0999726513 4.01E-03 + 4 -135.1227661737 2.88E-03 + 5 -135.1524409517 2.86E-04 + 6 -135.1527381029 5.87E-05 + 7 -135.1527529317 8.36E-06 + 8 -135.1527532600 2.98E-06 + 9 -135.1527532942 8.70E-07 + 10 -135.1527532980 1.05E-07 + 11 -135.1527532981 2.61E-08 + 12 -135.1527532981 5.54E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.45 s + SCF energy in the final basis set = -135.1527532981 + Total energy in the final basis set = -135.1527532981 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.478 -0.473 -0.422 -0.398 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.359 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.625 0.639 0.676 0.759 0.790 0.814 0.856 + 0.862 0.951 0.969 1.007 1.026 1.056 1.095 1.104 + 1.125 1.181 1.182 1.203 1.208 1.219 1.249 1.307 + 1.321 1.335 1.343 1.360 1.421 1.427 1.462 1.493 + 1.569 1.569 1.605 1.619 1.691 1.752 1.871 1.877 + 2.246 2.286 2.293 2.330 2.416 2.438 2.486 2.546 + 2.606 2.664 2.671 2.676 2.791 2.812 2.832 2.847 + 2.890 2.915 2.937 2.988 2.994 3.000 3.077 3.091 + 3.104 3.111 3.147 3.218 3.224 3.233 3.269 3.306 + 3.314 3.334 3.355 3.396 3.435 3.441 3.475 3.494 + 3.500 3.530 3.555 3.632 3.644 3.654 3.682 3.734 + 3.768 3.778 3.820 3.823 3.848 3.892 3.895 3.923 + 3.926 3.956 3.990 4.022 4.044 4.079 4.124 4.136 + 4.148 4.189 4.200 4.257 4.271 4.310 4.328 4.351 + 4.366 4.460 4.480 4.694 4.701 4.755 4.760 4.812 + 4.827 4.874 4.877 4.923 4.964 5.025 5.097 5.133 + 5.182 5.257 5.264 5.305 5.314 5.358 5.380 5.447 + 5.521 5.552 5.675 5.750 5.774 5.806 5.808 5.885 + 6.033 6.075 6.149 6.713 12.144 12.874 13.415 + + Beta MOs + -- Occupied -- +-14.718 -10.556 -10.523 -0.985 -0.823 -0.694 -0.571 -0.507 + -0.478 -0.473 -0.422 -0.398 -0.303 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.214 + 0.260 0.291 0.304 0.359 0.361 0.369 0.424 0.447 + 0.468 0.483 0.502 0.513 0.527 0.535 0.552 0.586 + 0.596 0.625 0.639 0.676 0.759 0.790 0.814 0.856 + 0.862 0.951 0.969 1.007 1.026 1.056 1.095 1.104 + 1.125 1.181 1.182 1.203 1.208 1.219 1.249 1.307 + 1.321 1.335 1.343 1.360 1.421 1.427 1.462 1.493 + 1.569 1.569 1.605 1.619 1.691 1.752 1.871 1.877 + 2.246 2.286 2.293 2.330 2.416 2.438 2.486 2.546 + 2.606 2.664 2.671 2.676 2.791 2.812 2.832 2.847 + 2.890 2.915 2.937 2.988 2.994 3.000 3.077 3.091 + 3.104 3.111 3.147 3.218 3.224 3.233 3.269 3.306 + 3.314 3.334 3.355 3.396 3.435 3.441 3.475 3.494 + 3.500 3.530 3.555 3.632 3.644 3.654 3.682 3.734 + 3.768 3.778 3.820 3.823 3.848 3.892 3.895 3.923 + 3.926 3.956 3.990 4.022 4.044 4.079 4.124 4.136 + 4.148 4.189 4.200 4.257 4.271 4.310 4.328 4.351 + 4.366 4.460 4.480 4.694 4.701 4.755 4.760 4.812 + 4.827 4.874 4.877 4.923 4.964 5.025 5.097 5.133 + 5.182 5.257 5.264 5.305 5.314 5.358 5.380 5.447 + 5.521 5.552 5.675 5.750 5.774 5.806 5.808 5.885 + 6.033 6.075 6.149 6.713 12.144 12.874 13.415 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322211 0.000000 + 2 C -0.134665 0.000000 + 3 N -0.422411 0.000000 + 4 H 0.099251 0.000000 + 5 H 0.101178 0.000000 + 6 H 0.100845 0.000000 + 7 H 0.117037 0.000000 + 8 H 0.116346 0.000000 + 9 H 0.172220 0.000000 + 10 H 0.172408 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8180 Y -0.4772 Z -0.8089 + Tot 1.2454 + Quadrupole Moments (Debye-Ang) + XX -23.3830 XY 0.9519 YY -19.4108 + XZ 2.6738 YZ -0.5935 ZZ -20.9542 + Octopole Moments (Debye-Ang^2) + XXX 1.0936 XXY -0.1045 XYY -2.7742 + YYY -0.8953 XXZ -5.8656 XYZ 0.3039 + YYZ -0.4583 XZZ -1.0130 YZZ 0.2568 + ZZZ -5.2004 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.3661 XXXY -3.0196 XXYY -34.7385 + XYYY -4.4003 YYYY -48.6935 XXXZ 27.1929 + XXYZ -1.3966 XYYZ 5.1924 YYYZ -5.6327 + XXZZ -40.2250 XYZZ -1.6874 YYZZ -19.8656 + XZZZ 20.0725 YZZZ -4.1864 ZZZZ -59.3700 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002175 -0.0016900 0.0014111 0.0000306 0.0000574 -0.0000328 + 2 0.0004749 -0.0005197 -0.0012336 -0.0000453 -0.0000821 0.0000065 + 3 0.0000341 -0.0000164 -0.0014167 0.0000425 -0.0000219 0.0000397 + 7 8 9 10 + 1 0.0005739 0.0003457 -0.0002685 -0.0002099 + 2 0.0002001 0.0002164 0.0004464 0.0005364 + 3 -0.0001259 0.0002077 0.0007816 0.0004754 + Max gradient component = 1.690E-03 + RMS gradient = 6.048E-04 + Gradient time: CPU 6.00 s wall 6.31 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1672094931 -0.1024743185 -0.4194835957 + 2 C 0.0281668805 0.3932895629 0.4644563431 + 3 N -1.2393248516 -0.3072674531 0.2967686449 + 4 H 2.0879639427 0.4542774005 -0.2402221536 + 5 H 0.9089345321 -0.0002570093 -1.4744513101 + 6 H 1.3686731983 -1.1577487838 -0.2274924778 + 7 H -0.1446650093 1.4545653681 0.2763352469 + 8 H 0.3205305236 0.3168572138 1.5133218056 + 9 H -1.5741275830 -0.2044309201 -0.6525765846 + 10 H -1.1193642732 -1.2984135277 0.4637018219 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152753298 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016527 0.045065 0.070466 0.079456 0.082439 0.083499 + 0.110457 0.137775 0.159447 0.159997 0.160000 0.162961 + 0.166352 0.228538 0.322816 0.345936 0.346961 0.347139 + 0.347411 0.348318 0.374996 0.452142 0.453895 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00004005 + Step Taken. Stepsize is 0.040033 + + Maximum Tolerance Cnvgd? + Gradient 0.000847 0.000300 NO + Displacement 0.024516 0.001200 NO + Energy change -0.000055 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.034116 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1660408072 -0.1030007653 -0.4196565039 + 2 C 0.0287282847 0.3943437945 0.4669425021 + 3 N -1.2421050383 -0.3033083125 0.2981668713 + 4 H 2.0871671155 0.4536729946 -0.2422966736 + 5 H 0.9043891778 0.0015893339 -1.4736070578 + 6 H 1.3675989722 -1.1586481458 -0.2299977942 + 7 H -0.1453974378 1.4549149324 0.2774861191 + 8 H 0.3197702057 0.3146620821 1.5151482285 + 9 H -1.5621362140 -0.2109022373 -0.6585014587 + 10 H -1.1200590199 -1.2949261438 0.4666735077 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0202325901 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.525414 + N ( 3) 2.520825 1.459528 + H ( 4) 1.090787 2.178006 3.456758 + H ( 5) 1.090969 2.164895 2.799926 1.766202 + H ( 6) 1.091324 2.165660 2.796626 1.765647 1.762747 + H ( 7) 2.152436 1.091341 2.072328 2.501400 2.506099 3.062256 + H ( 8) 2.152693 1.090775 2.074219 2.496323 3.061446 2.512792 + H ( 9) 2.740737 2.040538 1.013002 3.732600 2.606395 3.108888 + H ( 10) 2.726265 2.042877 1.013211 3.721094 3.089342 2.586961 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745957 + H ( 9) 2.378690 2.922763 + H ( 10) 2.923591 2.400663 1.623748 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0891429644 3.49E-02 + 2 -134.9339109282 1.34E-02 + 3 -135.0999338255 4.01E-03 + 4 -135.1227752311 2.88E-03 + 5 -135.1524572370 2.90E-04 + 6 -135.1527623605 5.86E-05 + 7 -135.1527771431 8.38E-06 + 8 -135.1527774729 3.02E-06 + 9 -135.1527775080 8.72E-07 + 10 -135.1527775118 1.05E-07 + 11 -135.1527775119 2.59E-08 + 12 -135.1527775119 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 20.88 s wall 25.78 s + SCF energy in the final basis set = -135.1527775119 + Total energy in the final basis set = -135.1527775119 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.790 0.812 0.856 + 0.863 0.951 0.969 1.006 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.307 + 1.321 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.569 1.606 1.620 1.689 1.753 1.870 1.876 + 2.246 2.285 2.293 2.330 2.416 2.437 2.483 2.545 + 2.606 2.663 2.672 2.675 2.792 2.810 2.833 2.845 + 2.891 2.914 2.937 2.989 2.991 2.996 3.075 3.091 + 3.104 3.112 3.146 3.219 3.225 3.233 3.270 3.306 + 3.314 3.333 3.357 3.397 3.436 3.440 3.474 3.492 + 3.500 3.529 3.553 3.633 3.641 3.650 3.683 3.734 + 3.768 3.777 3.819 3.821 3.846 3.892 3.894 3.922 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.131 + 4.147 4.188 4.200 4.254 4.271 4.308 4.324 4.354 + 4.366 4.466 4.482 4.694 4.702 4.755 4.759 4.812 + 4.828 4.872 4.875 4.927 4.964 5.029 5.097 5.131 + 5.182 5.255 5.263 5.304 5.311 5.355 5.377 5.446 + 5.521 5.554 5.667 5.748 5.773 5.804 5.807 5.880 + 6.034 6.065 6.146 6.716 12.146 12.840 13.410 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.260 0.291 0.303 0.358 0.361 0.368 0.422 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.790 0.812 0.856 + 0.863 0.951 0.969 1.006 1.026 1.057 1.095 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.307 + 1.321 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.569 1.606 1.620 1.689 1.753 1.870 1.876 + 2.246 2.285 2.293 2.330 2.416 2.437 2.483 2.545 + 2.606 2.663 2.672 2.675 2.792 2.810 2.833 2.845 + 2.891 2.914 2.937 2.989 2.991 2.996 3.075 3.091 + 3.104 3.112 3.146 3.219 3.225 3.233 3.270 3.306 + 3.314 3.333 3.357 3.397 3.436 3.440 3.474 3.492 + 3.500 3.529 3.553 3.633 3.641 3.650 3.683 3.734 + 3.768 3.777 3.819 3.821 3.846 3.892 3.894 3.922 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.131 + 4.147 4.188 4.200 4.254 4.271 4.308 4.324 4.354 + 4.366 4.466 4.482 4.694 4.702 4.755 4.759 4.812 + 4.828 4.872 4.875 4.927 4.964 5.029 5.097 5.131 + 5.182 5.255 5.263 5.304 5.311 5.355 5.377 5.446 + 5.521 5.554 5.667 5.748 5.773 5.804 5.807 5.880 + 6.034 6.065 6.146 6.716 12.146 12.840 13.410 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322828 0.000000 + 2 C -0.135229 0.000000 + 3 N -0.420372 0.000000 + 4 H 0.099543 0.000000 + 5 H 0.101145 0.000000 + 6 H 0.101249 0.000000 + 7 H 0.117285 0.000000 + 8 H 0.116793 0.000000 + 9 H 0.171092 0.000000 + 10 H 0.171323 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8489 Y -0.4885 Z -0.8101 + Tot 1.2711 + Quadrupole Moments (Debye-Ang) + XX -23.4635 XY 0.9664 YY -19.4200 + XZ 2.6642 YZ -0.5898 ZZ -20.9272 + Octopole Moments (Debye-Ang^2) + XXX 1.4095 XXY -0.1545 XYY -2.7385 + YYY -0.9297 XXZ -5.8568 XYZ 0.2970 + YYZ -0.4911 XZZ -1.0110 YZZ 0.2211 + ZZZ -5.2299 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.7910 XXXY -2.9178 XXYY -34.7252 + XYYY -4.3886 YYYY -48.6848 XXXZ 27.1487 + XXYZ -1.4085 XYYZ 5.2043 YYYZ -5.6581 + XXZZ -40.2385 XYZZ -1.6434 YYZZ -19.8780 + XZZZ 20.1153 YZZZ -4.2358 ZZZZ -59.4685 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002141 -0.0009955 0.0006110 -0.0000088 -0.0000373 0.0000367 + 2 0.0001088 -0.0000341 -0.0001395 0.0000070 -0.0000159 -0.0000203 + 3 -0.0002000 0.0007169 -0.0003350 0.0000501 -0.0000086 -0.0000342 + 7 8 9 10 + 1 0.0001299 0.0001675 -0.0000683 -0.0000493 + 2 -0.0000307 -0.0000265 0.0000747 0.0000764 + 3 -0.0003762 -0.0001195 0.0002090 0.0000974 + Max gradient component = 9.955E-04 + RMS gradient = 2.823E-04 + Gradient time: CPU 6.02 s wall 6.47 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1660408072 -0.1030007653 -0.4196565039 + 2 C 0.0287282847 0.3943437945 0.4669425021 + 3 N -1.2421050383 -0.3033083125 0.2981668713 + 4 H 2.0871671155 0.4536729946 -0.2422966736 + 5 H 0.9043891778 0.0015893339 -1.4736070578 + 6 H 1.3675989722 -1.1586481458 -0.2299977942 + 7 H -0.1453974378 1.4549149324 0.2774861191 + 8 H 0.3197702057 0.3146620821 1.5151482285 + 9 H -1.5621362140 -0.2109022373 -0.6585014587 + 10 H -1.1200590199 -1.2949261438 0.4666735077 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152777512 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015844 0.045090 0.067622 0.076534 0.082495 0.083487 + 0.098451 0.137691 0.159767 0.160000 0.160167 0.163218 + 0.165406 0.228436 0.325907 0.344624 0.346869 0.347130 + 0.347351 0.348004 0.373562 0.452577 0.453991 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000554 + Step Taken. Stepsize is 0.011159 + + Maximum Tolerance Cnvgd? + Gradient 0.000516 0.000300 NO + Displacement 0.007521 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009058 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1656030198 -0.1032417569 -0.4197003787 + 2 C 0.0293829394 0.3949147579 0.4671168158 + 3 N -1.2428685886 -0.3024569133 0.2986654923 + 4 H 2.0871044804 0.4531605806 -0.2435033057 + 5 H 0.9033295178 0.0013704536 -1.4734921249 + 6 H 1.3666221277 -1.1588664827 -0.2297119348 + 7 H -0.1460191702 1.4554842181 0.2790748548 + 8 H 0.3192677146 0.3146945527 1.5155982226 + 9 H -1.5594526720 -0.2123227343 -0.6597677634 + 10 H -1.1189725158 -1.2943391428 0.4660778625 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0121083480 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524992 + N ( 3) 2.521204 1.460591 + H ( 4) 1.090777 2.177749 3.457402 + H ( 5) 1.090967 2.164399 2.799825 1.765874 + H ( 6) 1.091260 2.165182 2.796795 1.765762 1.762889 + H ( 7) 2.153663 1.091299 2.072153 2.502915 2.507403 3.062969 + H ( 8) 2.153215 1.090771 2.074143 2.497771 3.061693 2.512855 + H ( 9) 2.737784 2.040344 1.013382 3.730084 2.602520 3.105287 + H ( 10) 2.724445 2.042621 1.013512 3.719703 3.087151 2.584697 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.745532 + H ( 9) 2.379244 2.922252 + H ( 10) 2.922864 2.399795 1.622440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0882464183 3.49E-02 + 2 -134.9337663758 1.34E-02 + 3 -135.0999054959 4.02E-03 + 4 -135.1227681098 2.88E-03 + 5 -135.1524579496 2.91E-04 + 6 -135.1527657583 5.86E-05 + 7 -135.1527805448 8.40E-06 + 8 -135.1527808757 3.04E-06 + 9 -135.1527809114 8.71E-07 + 10 -135.1527809152 1.05E-07 + 11 -135.1527809153 2.59E-08 + 12 -135.1527809153 5.43E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.06 s wall 25.48 s + SCF energy in the final basis set = -135.1527809153 + Total energy in the final basis set = -135.1527809153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.869 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.845 + 2.891 2.914 2.937 2.988 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.226 3.233 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.777 3.818 3.820 3.845 3.891 3.893 3.923 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.147 4.188 4.200 4.254 4.271 4.307 4.323 4.355 + 4.366 4.468 4.482 4.694 4.701 4.755 4.759 4.812 + 4.827 4.871 4.875 4.928 4.964 5.030 5.097 5.130 + 5.182 5.254 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.664 5.747 5.774 5.804 5.807 5.879 + 6.034 6.062 6.145 6.717 12.144 12.824 13.411 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.473 -0.422 -0.399 -0.304 + -- Virtual -- + 0.066 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.207 1.218 1.250 1.308 + 1.320 1.333 1.344 1.359 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.869 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.845 + 2.891 2.914 2.937 2.988 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.226 3.233 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.777 3.818 3.820 3.845 3.891 3.893 3.923 + 3.926 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.147 4.188 4.200 4.254 4.271 4.307 4.323 4.355 + 4.366 4.468 4.482 4.694 4.701 4.755 4.759 4.812 + 4.827 4.871 4.875 4.928 4.964 5.030 5.097 5.130 + 5.182 5.254 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.664 5.747 5.774 5.804 5.807 5.879 + 6.034 6.062 6.145 6.717 12.144 12.824 13.411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322888 0.000000 + 2 C -0.135430 0.000000 + 3 N -0.419897 0.000000 + 4 H 0.099645 0.000000 + 5 H 0.101175 0.000000 + 6 H 0.101385 0.000000 + 7 H 0.117404 0.000000 + 8 H 0.116889 0.000000 + 9 H 0.170749 0.000000 + 10 H 0.170968 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8603 Y -0.4898 Z -0.8128 + Tot 1.2809 + Quadrupole Moments (Debye-Ang) + XX -23.4848 XY 0.9645 YY -19.4206 + XZ 2.6622 YZ -0.5834 ZZ -20.9240 + Octopole Moments (Debye-Ang^2) + XXX 1.5004 XXY -0.1567 XYY -2.7265 + YYY -0.9363 XXZ -5.8638 XYZ 0.2884 + YYZ -0.4976 XZZ -1.0039 YZZ 0.2183 + ZZZ -5.2415 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.8669 XXXY -2.9084 XXYY -34.7297 + XYYY -4.3943 YYYY -48.6928 XXXZ 27.1331 + XXYZ -1.4087 XYYZ 5.2111 YYYZ -5.6599 + XXZZ -40.2432 XYZZ -1.6387 YYZZ -19.8838 + XZZZ 20.1184 YZZZ -4.2475 ZZZZ -59.4853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001716 -0.0002595 0.0001328 -0.0000212 -0.0000321 0.0000197 + 2 -0.0000258 0.0000784 0.0000392 0.0000296 0.0000189 0.0000049 + 3 -0.0001307 0.0004327 0.0000512 0.0000197 0.0000016 -0.0000272 + 7 8 9 10 + 1 -0.0000446 0.0000440 -0.0000248 0.0000140 + 2 -0.0000540 -0.0000046 -0.0000381 -0.0000485 + 3 -0.0002460 -0.0000860 0.0000124 -0.0000276 + Max gradient component = 4.327E-04 + RMS gradient = 1.175E-04 + Gradient time: CPU 6.07 s wall 6.30 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1656030198 -0.1032417569 -0.4197003787 + 2 C 0.0293829394 0.3949147579 0.4671168158 + 3 N -1.2428685886 -0.3024569133 0.2986654923 + 4 H 2.0871044804 0.4531605806 -0.2435033057 + 5 H 0.9033295178 0.0013704536 -1.4734921249 + 6 H 1.3666221277 -1.1588664827 -0.2297119348 + 7 H -0.1460191702 1.4554842181 0.2790748548 + 8 H 0.3192677146 0.3146945527 1.5155982226 + 9 H -1.5594526720 -0.2123227343 -0.6597677634 + 10 H -1.1189725158 -1.2943391428 0.4660778625 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152780915 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016806 0.042248 0.055507 0.074644 0.082584 0.083505 + 0.099263 0.138085 0.159579 0.160009 0.160163 0.160843 + 0.165258 0.229224 0.325219 0.346563 0.346880 0.347178 + 0.347262 0.349377 0.357582 0.453822 0.455389 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.003853 + + Maximum Tolerance Cnvgd? + Gradient 0.000170 0.000300 YES + Displacement 0.002646 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003945 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.1653229547 -0.1032759238 -0.4196720153 + 2 C 0.0295798871 0.3951257011 0.4669247158 + 3 N -1.2429461023 -0.3024459801 0.2987340790 + 4 H 2.0870390613 0.4529743143 -0.2440737372 + 5 H 0.9031313793 0.0008068996 -1.4735386328 + 6 H 1.3661246523 -1.1588110220 -0.2290622419 + 7 H -0.1461151276 1.4558542414 0.2800018239 + 8 H 0.3190395116 0.3148569279 1.5156237463 + 9 H -1.5591776027 -0.2123068177 -0.6598599208 + 10 H -1.1180017605 -1.2943808080 0.4652799236 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 83.0140627601 hartrees + There are 13 alpha and 13 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524589 + N ( 3) 2.521019 1.460896 + H ( 4) 1.090784 2.177614 3.457470 + H ( 5) 1.090969 2.164250 2.799743 1.765694 + H ( 6) 1.091241 2.164594 2.796280 1.765728 1.762895 + H ( 7) 2.154136 1.091308 2.072440 2.503478 2.508582 3.063085 + H ( 8) 2.153230 1.090871 2.074050 2.498286 3.061843 2.512372 + H ( 9) 2.737240 2.040286 1.013425 3.729661 2.602010 3.104650 + H ( 10) 2.723131 2.042395 1.013550 3.718699 3.085694 2.582900 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744994 + H ( 9) 2.379674 2.922042 + H ( 10) 2.922787 2.399574 1.622178 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000027 hartrees + Requested basis set is cc-pVTZ + There are 72 shells and 188 basis functions + A cutoff of 1.0D-11 yielded 2593 shell pairs + There are 17813 function pairs ( 22304 Cartesian) + Smallest overlap matrix eigenvalue = 8.59E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + An unrestricted hybrid HF-DFT SCF calculation will be + performed using Pulay DIIS extrapolation + Exchange: 0.5400 Hartree-Fock + 1.0000 M06-2X + Correlation: 1.0000 M06-2X + Using SG-1 standard quadrature grid + SCF converges when DIIS error is below 1.0E-08 + --------------------------------------- + Cycle Energy DIIS Error + --------------------------------------- + 1 -126.0883263624 3.49E-02 + 2 -134.9337457516 1.34E-02 + 3 -135.0998959730 4.02E-03 + 4 -135.1227664648 2.88E-03 + 5 -135.1524582320 2.91E-04 + 6 -135.1527662571 5.86E-05 + 7 -135.1527810551 8.41E-06 + 8 -135.1527813864 3.05E-06 + 9 -135.1527814223 8.70E-07 + 10 -135.1527814260 1.05E-07 + 11 -135.1527814262 2.59E-08 + 12 -135.1527814262 5.44E-09 Convergence criterion met + --------------------------------------- + = 0.0000 + SCF time: CPU 21.01 s wall 25.90 s + SCF energy in the final basis set = -135.1527814262 + Total energy in the final basis set = -135.1527814262 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.065 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.358 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.870 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.844 + 2.891 2.914 2.937 2.987 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.227 3.234 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.776 3.818 3.820 3.845 3.891 3.893 3.923 + 3.927 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.148 4.188 4.199 4.253 4.272 4.307 4.322 4.355 + 4.366 4.468 4.481 4.694 4.701 4.755 4.759 4.812 + 4.826 4.871 4.875 4.928 4.965 5.030 5.097 5.130 + 5.182 5.253 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.663 5.746 5.775 5.804 5.807 5.878 + 6.034 6.061 6.144 6.717 12.144 12.820 13.412 + + Beta MOs + -- Occupied -- +-14.719 -10.556 -10.524 -0.985 -0.823 -0.694 -0.570 -0.506 + -0.478 -0.474 -0.422 -0.399 -0.304 + -- Virtual -- + 0.065 0.105 0.110 0.120 0.151 0.160 0.179 0.213 + 0.259 0.291 0.303 0.358 0.361 0.368 0.421 0.447 + 0.468 0.483 0.502 0.513 0.527 0.534 0.551 0.586 + 0.596 0.624 0.638 0.676 0.760 0.789 0.811 0.856 + 0.863 0.951 0.970 1.006 1.026 1.057 1.094 1.103 + 1.125 1.181 1.182 1.203 1.208 1.218 1.250 1.308 + 1.320 1.333 1.344 1.358 1.421 1.425 1.461 1.492 + 1.568 1.568 1.606 1.620 1.689 1.753 1.870 1.875 + 2.246 2.285 2.294 2.330 2.416 2.436 2.483 2.545 + 2.606 2.663 2.673 2.674 2.791 2.809 2.832 2.844 + 2.891 2.914 2.937 2.987 2.990 2.995 3.075 3.091 + 3.103 3.112 3.146 3.219 3.227 3.234 3.271 3.306 + 3.315 3.333 3.357 3.397 3.436 3.439 3.474 3.491 + 3.500 3.529 3.552 3.633 3.640 3.649 3.683 3.735 + 3.768 3.776 3.818 3.820 3.845 3.891 3.893 3.923 + 3.927 3.956 3.990 4.020 4.044 4.078 4.122 4.129 + 4.148 4.188 4.199 4.253 4.272 4.307 4.322 4.355 + 4.366 4.468 4.481 4.694 4.701 4.755 4.759 4.812 + 4.826 4.871 4.875 4.928 4.965 5.030 5.097 5.130 + 5.182 5.253 5.262 5.304 5.311 5.354 5.376 5.446 + 5.521 5.554 5.663 5.746 5.775 5.804 5.807 5.878 + 6.034 6.061 6.144 6.717 12.144 12.820 13.412 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.322865 0.000000 + 2 C -0.135469 0.000000 + 3 N -0.419806 0.000000 + 4 H 0.099660 0.000000 + 5 H 0.101197 0.000000 + 6 H 0.101401 0.000000 + 7 H 0.117429 0.000000 + 8 H 0.116873 0.000000 + 9 H 0.170684 0.000000 + 10 H 0.170895 0.000000 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.8633 Y -0.4890 Z -0.8143 + Tot 1.2836 + Quadrupole Moments (Debye-Ang) + XX -23.4885 XY 0.9612 YY -19.4199 + XZ 2.6621 YZ -0.5801 ZZ -20.9252 + Octopole Moments (Debye-Ang^2) + XXX 1.5204 XXY -0.1507 XYY -2.7221 + YYY -0.9358 XXZ -5.8691 XYZ 0.2837 + YYZ -0.4971 XZZ -0.9993 YZZ 0.2205 + ZZZ -5.2450 + Hexadecapole Moments (Debye-Ang^3) + XXXX -176.8402 XXXY -2.9183 XXYY -34.7319 + XYYY -4.3982 YYYY -48.6986 XXXZ 27.1246 + XXYZ -1.4071 XYYZ 5.2134 YYYZ -5.6580 + XXZZ -40.2391 XYZZ -1.6418 YYZZ -19.8857 + XZZZ 20.1116 YZZZ -4.2486 ZZZZ -59.4822 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000425 0.0000116 -0.0000146 -0.0000154 -0.0000105 0.0000048 + 2 -0.0000228 0.0000423 0.0000015 0.0000311 0.0000231 0.0000195 + 3 -0.0000371 0.0001445 0.0001185 -0.0000014 -0.0000008 -0.0000117 + 7 8 9 10 + 1 -0.0000611 -0.0000003 -0.0000014 0.0000444 + 2 -0.0000343 0.0000348 -0.0000504 -0.0000449 + 3 -0.0001387 -0.0000257 0.0000012 -0.0000488 + Max gradient component = 1.445E-04 + RMS gradient = 5.102E-05 + Gradient time: CPU 6.01 s wall 6.40 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 10 59 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian Updated using BFGS Update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1653229547 -0.1032759238 -0.4196720153 + 2 C 0.0295798871 0.3951257011 0.4669247158 + 3 N -1.2429461023 -0.3024459801 0.2987340790 + 4 H 2.0870390613 0.4529743143 -0.2440737372 + 5 H 0.9031313793 0.0008068996 -1.4735386328 + 6 H 1.3661246523 -1.1588110220 -0.2290622419 + 7 H -0.1461151276 1.4558542414 0.2800018239 + 8 H 0.3190395116 0.3148569279 1.5156237463 + 9 H -1.5591776027 -0.2123068177 -0.6598599208 + 10 H -1.1180017605 -1.2943808080 0.4652799236 + Point Group: c1 Number of degrees of freedom: 24 + + + Energy is -135.152781426 + + Constraints and their Current Values + Value Constraint + Dihedral: 10 3 2 7 180.000 180.000 + Hessian Updated using BFGS Update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016971 0.030338 0.060413 0.075159 0.082424 0.083507 + 0.104958 0.137903 0.156382 0.159864 0.160040 0.161604 + 0.165267 0.228545 0.317982 0.345897 0.346947 0.347101 + 0.347321 0.348571 0.358579 0.453118 0.453857 + + Minimum Search - Taking Simple RFO Step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = 0.00000000 + Step Taken. Stepsize is 0.001912 + + Maximum Tolerance Cnvgd? + Gradient 0.000033 0.000300 YES + Displacement 0.001008 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) N ( 3) H ( 4) H ( 5) H ( 6) + C ( 2) 1.524589 + N ( 3) 2.521019 1.460896 + H ( 4) 1.090784 2.177614 3.457470 + H ( 5) 1.090969 2.164250 2.799743 1.765694 + H ( 6) 1.091241 2.164594 2.796280 1.765728 1.762895 + H ( 7) 2.154136 1.091308 2.072440 2.503478 2.508582 3.063085 + H ( 8) 2.153230 1.090871 2.074050 2.498286 3.061843 2.512372 + H ( 9) 2.737240 2.040286 1.013425 3.729661 2.602010 3.104650 + H ( 10) 2.723131 2.042395 1.013550 3.718699 3.085694 2.582900 + H ( 7) H ( 8) H ( 9) + H ( 8) 1.744994 + H ( 9) 2.379674 2.922042 + H ( 10) 2.922787 2.399574 1.622178 + + Final energy is -135.152781426182 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.1653229547 -0.1032759238 -0.4196720153 + 2 C 0.0295798871 0.3951257011 0.4669247158 + 3 N -1.2429461023 -0.3024459801 0.2987340790 + 4 H 2.0870390613 0.4529743143 -0.2440737372 + 5 H 0.9031313793 0.0008068996 -1.4735386328 + 6 H 1.3661246523 -1.1588110220 -0.2290622419 + 7 H -0.1461151276 1.4558542414 0.2800018239 + 8 H 0.3190395116 0.3148569279 1.5156237463 + 9 H -1.5591776027 -0.2123068177 -0.6598599208 + 10 H -1.1180017605 -1.2943808080 0.4652799236 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.090871 +H 1 1.091308 2 106.194660 +N 1 1.460896 2 107.858992 3 115.235388 0 +H 4 1.013425 1 109.769424 2 -177.621520 0 +H 4 1.013550 1 109.938787 2 65.765673 0 +C 1 1.524589 2 109.713987 3 -118.556842 0 +H 7 1.090784 1 111.663819 2 57.817614 0 +H 7 1.090969 1 110.581116 2 178.174372 0 +H 7 1.091241 1 110.592225 2 -62.525496 0 +$end + +PES scan, value: 180.0000 energy: -135.1527814262 +------- Summary of potential scan: ------ + -180.0000 -135.1530246882 + -170.0000 -135.1527808087 + -160.0000 -135.1522696802 + -150.0000 -135.1514232686 + -140.0000 -135.1504979639 + -130.0000 -135.1497362635 + -120.0000 -135.1493694576 + -110.0000 -135.1495710409 + -100.0000 -135.1502898128 + -90.0000 -135.1511878321 + -80.0000 -135.1520137492 + -70.0000 -135.1525382143 + -60.0000 -135.1527093815 + -50.0000 -135.1524674668 + -40.0000 -135.1519588708 + -30.0000 -135.1512417831 + -20.0000 -135.1505250187 + -10.0000 -135.1498801864 + 0.0000 -135.1496133735 + 10.0000 -135.1497359046 + 20.0000 -135.1503181469 + 30.0000 -135.1511241299 + 40.0000 -135.1518782282 + 50.0000 -135.1524876100 + 60.0000 -135.1527111775 + 70.0000 -135.1525249614 + 80.0000 -135.1519014709 + 90.0000 -135.1511121379 + 100.0000 -135.1502424772 + 110.0000 -135.1495770613 + 120.0000 -135.1492674648 + 130.0000 -135.1494543722 + 140.0000 -135.1501311009 + 150.0000 -135.1510434843 + 160.0000 -135.1519221325 + 170.0000 -135.1525817761 + 180.0000 -135.1527814262 +----------------------------------------- +Archival summary: +1\1\node21\JobtypUnspecified\ProcedureUnspecified\BasisUnspecified\127\alongd\WedAug214:25:142017WedAug214:25:142017\0\\#,JobtypUnspecified,ProcedureUnspecified,BasisUnspecified,\\0,1\C\H,1,1.09087\H,1,1.09131,2,106.195\N,1,1.4609,2,107.859,3,115.235,0\H,4,1.01342,1,109.769,2,-177.622,0\H,4,1.01355,1,109.939,2,65.7657,0\C,1,1.52459,2,109.714,3,-118.557,0\H,7,1.09078,1,111.664,2,57.8176,0\H,7,1.09097,1,110.581,2,178.174,0\H,7,1.09124,1,110.592,2,-62.5255,0\\\@ + + Total job time: 10388.41s(wall), 8669.85s(cpu) + Wed Aug 2 14:25:14 2017 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +0 sent ACK to 0 +now end server 0 ... +cleanup process ... done diff --git a/arkane/data/TS_CCSD(T)_no_F12_sp_molpro.out b/arkane/data/TS_CCSD(T)_no_F12_sp_molpro.out new file mode 100644 index 0000000000..95756050dd --- /dev/null +++ b/arkane/data/TS_CCSD(T)_no_F12_sp_molpro.out @@ -0,0 +1,380 @@ + + Primary working directories : /scratch/alongd/a12145-4440 + Secondary working directories : /scratch/alongd/a12145-4440 + Wavefunction directory : /home/alongd/wfu/ + Main file repository : /scratch/alongd/a12145-4440/ + + SHA1 : 5e3d8ac6839c721e2824de82269b4736200146bd + NAME : 2015.1.37 + ARCHNAME : linux/x86_64 + FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort + BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group + id : phalgunlolur + + Nodes nprocs + node02 8 + + Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=sf + + ***,name + memory,1500.0,m; + geometry={angstrom; + O -0.08386036 0.74450390 0.00000000 + C -0.03491862 -0.49441450 0.00000000 + H -0.12535571 -1.06178181 0.93898289 + H -0.12535571 -1.06178181 -0.93898289 + H 1.55887339 -0.90581579 0.00000000 + } + + basis=aug-cc-pvqz + + int; + + {hf; + maxit,1000; + wf,spin=1,charge=0;} + + uccsd(t); + + + + Variables initialized (889), CPU time= 0.01 sec + Commands initialized (702), CPU time= 0.02 sec, 572 directives. + Default parameters read. Elapsed time= 0.15 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, TTI GmbH Stuttgart, 2015 + Version 2015.1 linked Aug 10 2018 15:00:15 + + + ********************************************************************************************************************************** + LABEL * name + 64 bit mpp version DATE: 02-May-19 TIME: 06:30:24 + ********************************************************************************************************************************** + + SHA1: 5e3d8ac6839c721e2824de82269b4736200146bd + ********************************************************************************************************************************** + +Geometry recognized as XYZ + + + Variable memory set to 1500000000 words, buffer space 230000 words + + SETTING BASIS = AUG-CC-PVQZ + + + Using spherical harmonics + + Library entry O S aug-cc-pVQZ selected for orbital group 1 + Library entry O P aug-cc-pVQZ selected for orbital group 1 + Library entry O D aug-cc-pVQZ selected for orbital group 1 + Library entry O F aug-cc-pVQZ selected for orbital group 1 + Library entry O G aug-cc-pVQZ selected for orbital group 1 + Library entry C S aug-cc-pVQZ selected for orbital group 2 + Library entry C P aug-cc-pVQZ selected for orbital group 2 + Library entry C D aug-cc-pVQZ selected for orbital group 2 + Library entry C F aug-cc-pVQZ selected for orbital group 2 + Library entry C G aug-cc-pVQZ selected for orbital group 2 + Library entry H S aug-cc-pVQZ selected for orbital group 3 + Library entry H P aug-cc-pVQZ selected for orbital group 3 + Library entry H D aug-cc-pVQZ selected for orbital group 3 + Library entry H F aug-cc-pVQZ selected for orbital group 3 + + + PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group Cs + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 O 8.00 -0.158473113 1.406908470 0.000000000 + 2 C 6.00 -0.065986628 -0.934307997 0.000000000 + 3 H 1.00 -0.236887960 -2.006476825 1.774420498 + 4 H 1.00 -0.236887960 -2.006476825 -1.774420498 + 5 H 1.00 2.945843770 -1.711743762 0.000000000 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.343042529 2-3 2.080221470 2-4 2.080221470 + ( 1.239884711) ( 1.100805796) ( 1.100805796) + + Bond angles + + 1-2-3 120.78155471 1-2-4 120.78155471 3-2-4 117.07807333 + + NUCLEAR CHARGE: 17 + NUMBER OF PRIMITIVE AOS: 407 + NUMBER OF SYMMETRY AOS: 330 + NUMBER OF CONTRACTIONS: 298 ( 176A' + 122A" ) + NUMBER OF CORE ORBITALS: 2 ( 2A' + 0A" ) + NUMBER OF VALENCE ORBITALS: 11 ( 8A' + 3A" ) + + + NUCLEAR REPULSION ENERGY 34.98879244 + + Eigenvalues of metric + + 1 0.186E-04 0.816E-04 0.110E-03 0.199E-03 0.222E-03 0.358E-03 0.458E-03 0.513E-03 + 2 0.208E-04 0.832E-04 0.315E-03 0.857E-03 0.917E-03 0.102E-02 0.104E-02 0.139E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 2750.677 MB (compressed) written to integral file ( 56.9%) + + Node minimum: 205.521 MB, node maximum: 478.675 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 62470784. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997304 RECORD LENGTH: 524288 + + Memory used in sort: 16.55 MW + + SORT1 READ 604167037. AND WROTE 61315405. INTEGRALS IN 177 RECORDS. CPU TIME: 18.71 SEC, REAL TIME: 19.95 SEC + SORT2 READ 490771955. AND WROTE 500065116. INTEGRALS IN 13792 RECORDS. CPU TIME: 2.64 SEC, REAL TIME: 22.68 SEC + + Node minimum: 62470784. Node maximum: 62522131. integrals + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 18 21.68 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1700 + T V H0 H01 AOSYM SMH MOLCAS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 35.89 35.62 + REAL TIME * 65.33 SEC + DISK USED * 8.78 GB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + + PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 8- + CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 1000 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 10 3 + + Molecular orbital dump at record 2100.2 + + Initial alpha occupancy: 7 2 + Initial beta occupancy: 6 2 + Wave function symmetry: 1 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -114.29410445 154.393260 0.96126 -2.11509 0.00000 0 start + 2 0.000D+00 0.667D-02 -114.36878038 151.214137 0.41323 -1.19029 0.00000 1 diag,B + 3 0.426D-02 0.314D-02 -114.38016278 151.901534 0.34843 -1.23527 0.00000 2 diag,B + 4 0.133D-02 0.971D-03 -114.38616372 151.854012 0.21621 -1.15487 0.00000 3 diag,B + 5 0.869D-03 0.483D-03 -114.38903362 151.846216 0.14831 -1.14193 0.00000 4 diag,B + 6 0.623D-03 0.285D-03 -114.39058898 151.835579 0.12487 -1.15662 0.00000 5 diag,B + 7 0.370D-03 0.224D-03 -114.39213816 151.829909 0.10864 -1.17658 0.00000 6 fixocc + 8 0.424D-03 0.152D-03 -114.39278138 151.825158 0.10548 -1.19421 0.00000 7 diag,B + 9 0.347D-03 0.750D-04 -114.39286032 151.835256 0.10778 -1.20276 0.00000 8 diag,B + 10 0.130D-03 0.356D-04 -114.39287360 151.831657 0.10852 -1.20836 0.00000 9 orth + 11 0.756D-04 0.127D-04 -114.39287408 151.836494 0.10984 -1.21076 0.00000 9 diag,B + 12 0.305D-04 0.799D-05 -114.39287473 151.834574 0.10930 -1.21139 0.00000 9 diag,B + 13 0.167D-04 0.218D-05 -114.39287476 151.834943 0.10926 -1.21164 0.00000 9 diag,B + 14 0.785D-05 0.781D-06 -114.39287476 151.834910 0.10923 -1.21164 0.00000 0 orth + + Final alpha occupancy: 7 2 + Final beta occupancy: 6 2 + + !RHF STATE 1.1 Energy -114.392874762461 + Nuclear energy 34.98879244 + One-electron energy -225.29912213 + Two-electron energy 75.91745493 + Virial quotient -1.00158195 + !RHF STATE 1.1 Dipole moment 0.10922640 -1.21164314 0.00000000 + Dipole moment /Debye 0.27760764 -3.07948798 0.00000000 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 + -20.567075 -11.346626 -1.380616 -0.885492 -0.637961 -0.544400 -0.476396 0.022079 0.046074 + + 1.2 2.2 3.2 4.2 + -0.688857 -0.442872 0.036979 0.111829 + + HOMO 2.2 -0.442872 = -12.0512eV + LUMO 8.1 0.022079 = 0.6008eV + LUMO-HOMO 0.464951 = 12.6520eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 18 21.70 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1700 + T V H0 H01 AOSYM SMH MOLCAS OPER + + 2 4 4.16 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF INT + CPU TIMES * 53.54 17.64 35.62 + REAL TIME * 86.15 SEC + DISK USED * 9.04 GB + SF USED * 0.18 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + + PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 0 ) + Number of closed-shell orbitals: 6 ( 4 2 ) + Number of active orbitals: 1 ( 1 0 ) + Number of external orbitals: 289 ( 169 120 ) + + Memory could be reduced to 170.09 Mwords without degradation in triples + + Number of N-1 electron functions: 13 + Number of N-2 electron functions: 78 + Number of singly external CSFs: 2010 + Number of doubly external CSFs: 2527890 + Total number of CSFs: 2529900 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 23.75 sec, npass= 1 Memory used: 36.77 MW + + Starting RMP2 calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12362295 -0.44379311 -114.83666788 -0.44379311 -0.00188391 0.75D-04 0.78D-03 1 1 25.99 + 2 1.12578788 -0.44585827 -114.83873303 -0.00206516 -0.00001423 0.31D-05 0.67D-05 2 2 27.06 + 3 1.12597093 -0.44594857 -114.83882333 -0.00009030 -0.00000016 0.97D-07 0.49D-07 3 3 28.17 + 4 1.12598091 -0.44595111 -114.83882588 -0.00000254 -0.00000000 0.21D-08 0.38D-09 4 4 29.12 + 5 1.12598141 -0.44595118 -114.83882594 -0.00000006 -0.00000000 0.81D-10 0.69D-11 5 5 30.36 + + Norm of t1 vector: 0.05587229 S-energy: -0.00282109 T1 diagnostic: 0.00179166 + Norm of t2 vector: 0.35051348 P-energy: -0.44313009 + Alpha-Beta: -0.33883995 + Alpha-Alpha: -0.05345496 + Beta-Beta: -0.05083518 + + Spin contamination 0.00524230 + Reference energy -114.392874762462 + RHF-RMP2 correlation energy -0.445951177778 + !RHF-RMP2 energy -114.838825940239 + + Starting UCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12232761 -0.43486335 -114.82773811 -0.43486335 -0.01361201 0.33D-02 0.25D-02 1 1 43.74 + 2 1.13748545 -0.44730954 -114.84018431 -0.01244619 -0.00187345 0.55D-03 0.57D-03 2 2 54.91 + 3 1.14846397 -0.45073841 -114.84361317 -0.00342886 -0.00049169 0.36D-03 0.98D-04 3 3 66.60 + 4 1.15888126 -0.45276564 -114.84564040 -0.00202723 -0.00019166 0.14D-03 0.40D-04 4 4 78.58 + 5 1.16799108 -0.45368087 -114.84655563 -0.00091523 -0.00006884 0.51D-04 0.15D-04 5 5 91.74 + 6 1.17696373 -0.45443548 -114.84731024 -0.00075461 -0.00001408 0.77D-05 0.39D-05 6 6 105.52 + 7 1.17977392 -0.45458668 -114.84746144 -0.00015120 -0.00000267 0.13D-05 0.76D-06 6 2 119.13 + 8 1.18053338 -0.45464365 -114.84751842 -0.00005698 -0.00000058 0.27D-06 0.16D-06 6 1 132.57 + 9 1.18074199 -0.45466121 -114.84753597 -0.00001755 -0.00000014 0.86D-07 0.32D-07 6 4 145.98 + 10 1.18082230 -0.45466702 -114.84754178 -0.00000581 -0.00000003 0.14D-07 0.74D-08 6 3 159.87 + 11 1.18083416 -0.45466597 -114.84754073 0.00000105 -0.00000001 0.31D-08 0.19D-08 6 5 174.79 + 12 1.18083209 -0.45466384 -114.84753860 0.00000213 -0.00000000 0.46D-09 0.58D-09 6 6 188.17 + 13 1.18082439 -0.45466279 -114.84753755 0.00000105 -0.00000000 0.25D-09 0.19D-09 6 2 200.11 + 14 1.18081540 -0.45466186 -114.84753662 0.00000093 -0.00000000 0.12D-09 0.62D-10 6 1 213.54 + + Norm of t1 vector: 0.19518623 S-energy: -0.00524076 T1 diagnostic: 0.03153285 + D1 diagnostic: 0.08851186 + Norm of t2 vector: 0.37778001 P-energy: -0.44942109 + Alpha-Beta: -0.35827401 + Alpha-Alpha: -0.04688823 + Beta-Beta: -0.04425885 + + Singles amplitudes (print threshold = 0.500E-01): + + I SYM. A A T(IA) [Beta-Beta] + + 4 1 1 0.12263663 + 4 1 6 -0.05094434 + + Spin contamination 0.01513789 + + Memory could be reduced to 174.40 Mwords without degradation in triples + + + RESULTS + ======= + + Reference energy -114.392874762462 + UCCSD singles energy -0.005240764964 + UCCSD pair energy -0.449421092051 + UCCSD correlation energy -0.454661857016 + Triples (T) contribution -0.020482748843 + Total correlation energy -0.475144605858 + + RHF-UCCSD energy -114.847536619477 + RHF-UCCSD[T] energy -114.869233678808 + RHF-UCCSD-T energy -114.867965340657 + !RHF-UCCSD(T) energy -114.868019368320 + + Program statistics: + + Available memory in ccsd: 1499999438 + Min. memory needed in ccsd: 8049813 + Max. memory used in ccsd: 11022119 + Max. memory used in cckext: 11623870 (14 integral passes) + Max. memory used in cckint: 36766836 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 18 21.70 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1700 + T V H0 H01 AOSYM SMH MOLCAS OPER + + 2 4 4.16 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL UCCSD(T) HF INT + CPU TIMES * 442.63 389.08 17.64 35.62 + REAL TIME * 499.81 SEC + DISK USED * 11.52 GB + SF USED * 2.34 GB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + UCCSD(T)/aug-cc-pVQZ energy= -114.868019368320 + + UCCSD(T) HF-SCF + -114.86801937 -114.39287476 + ********************************************************************************************************************************** + Molpro calculation terminated + Variable memory released diff --git a/arkane/data/methoxy_explore.py b/arkane/data/methoxy_explore.py index 5073e54af5..20142caef7 100644 --- a/arkane/data/methoxy_explore.py +++ b/arkane/data/methoxy_explore.py @@ -236,8 +236,7 @@ explorer( source=['methoxy'], - explore_tol=(1e-2,'s'), + explore_tol=0.01, energy_tol=4.5e1, flux_tol=1e-10, ) - diff --git a/arkane/data/molpro_TS.out b/arkane/data/molpro_TS.out new file mode 100644 index 0000000000..3274037dad --- /dev/null +++ b/arkane/data/molpro_TS.out @@ -0,0 +1,761 @@ + + Primary working directories : /scratch/alongd/a14122-5639 + Secondary working directories : /scratch/alongd/a14122-5639 + Wavefunction directory : /home/alongd/wfu/ + Main file repository : /scratch/alongd/a14122-5639/ + + SHA1 : 5e3d8ac6839c721e2824de82269b4736200146bd + NAME : 2015.1.37 + ARCHNAME : linux/x86_64 + FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort + BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group + id : phalgunlolur + + Nodes nprocs + node05 8 + + Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=sf + + ***,name + memory,1500.0,m; + geometry={angstrom; + O -0.74884729 0.00001991 -0.09444518 + C 0.63505391 -0.00006383 0.01386255 + H 1.15518434 -0.93795084 -0.16966089 + H 1.15520353 0.93804725 -0.16845714 + H -0.17894848 -0.00067950 0.97987566} + + basis=aug-cc-pvtz + + int; + + {hf; + maxit,1000; + wf,spin=1,charge=0;} + + uccsd(t); + + {frequencies; + thermo; + print,HESSIAN,thermo;} + + + Variables initialized (889), CPU time= 0.00 sec + Commands initialized (702), CPU time= 0.01 sec, 572 directives. + Default parameters read. Elapsed time= 0.10 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, TTI GmbH Stuttgart, 2015 + Version 2015.1 linked Aug 10 2018 15:00:15 + + + ********************************************************************************************************************************** + LABEL * name + 64 bit mpp version DATE: 08-May-19 TIME: 09:36:18 + ********************************************************************************************************************************** + + SHA1: 5e3d8ac6839c721e2824de82269b4736200146bd + ********************************************************************************************************************************** + +Geometry recognized as XYZ + + + Variable memory set to 1500000000 words, buffer space 230000 words + + SETTING BASIS = AUG-CC-PVTZ + + + Using spherical harmonics + + Library entry O S aug-cc-pVTZ selected for orbital group 1 + Library entry O P aug-cc-pVTZ selected for orbital group 1 + Library entry O D aug-cc-pVTZ selected for orbital group 1 + Library entry O F aug-cc-pVTZ selected for orbital group 1 + Library entry C S aug-cc-pVTZ selected for orbital group 2 + Library entry C P aug-cc-pVTZ selected for orbital group 2 + Library entry C D aug-cc-pVTZ selected for orbital group 2 + Library entry C F aug-cc-pVTZ selected for orbital group 2 + Library entry H S aug-cc-pVTZ selected for orbital group 3 + Library entry H P aug-cc-pVTZ selected for orbital group 3 + Library entry H D aug-cc-pVTZ selected for orbital group 3 + + + PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 O 8.00 -1.415116287 0.000037624 -0.178475524 + 2 C 6.00 1.200077964 -0.000120621 0.026196423 + 3 H 1.00 2.182982026 -1.772470206 -0.320612616 + 4 H 1.00 2.183018290 1.772652394 -0.318337858 + 5 H 1.00 -0.338163618 -0.001284069 1.851696634 + + Bond lengths in Bohr (Angstrom) + + 1-2 2.623191111 1-5 2.298135720 2-3 2.056112826 2-4 2.056112769 2-5 2.387182343 + ( 1.388132956) ( 1.216121051) ( 1.088048051) ( 1.088048021) ( 1.263242494) + + Bond angles + + 1-2-3 117.61151596 1-2-4 117.61150979 1-2-5 54.35613592 1-5-2 68.06362509 + + 2-1-5 57.58023898 3-2-4 119.10494029 3-2-5 115.88729046 4-2-5 115.88765164 + + NUCLEAR CHARGE: 17 + NUMBER OF PRIMITIVE AOS: 215 + NUMBER OF SYMMETRY AOS: 191 + NUMBER OF CONTRACTIONS: 161 ( 161A ) + NUMBER OF CORE ORBITALS: 2 ( 2A ) + NUMBER OF VALENCE ORBITALS: 11 ( 11A ) + + + NUCLEAR REPULSION ENERGY 34.92821048 + + Eigenvalues of metric + + 1 0.810E-04 0.916E-04 0.134E-03 0.383E-03 0.713E-03 0.891E-03 0.113E-02 0.143E-02 + + + Contracted 2-electron integrals neglected if value below 1.0D-11 + AO integral compression algorithm 1 Integral accuracy 1.0D-11 + + 422.838 MB (compressed) written to integral file ( 51.9%) + + Node minimum: 47.972 MB, node maximum: 57.672 MB + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 10634120. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 10634120 RECORD LENGTH: 524288 + + Memory used in sort: 11.19 MW + + SORT1 READ 101969038. AND WROTE 10484051. INTEGRALS IN 30 RECORDS. CPU TIME: 1.66 SEC, REAL TIME: 1.81 SEC + SORT2 READ 83841448. AND WROTE 85040361. INTEGRALS IN 1680 RECORDS. CPU TIME: 0.32 SEC, REAL TIME: 0.41 SEC + + Node minimum: 10624340. Node maximum: 10635751. integrals + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 18 20.91 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1700 + T V H0 H01 AOSYM SMH MOLCAS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 3.48 3.29 + REAL TIME * 20.49 SEC + DISK USED * 1.40 GB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + + PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 9+ 8- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet + CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 1000 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: -0.60 (CLOSED) -0.30 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 13 + + Molecular orbital dump at record 2100.2 + + Initial alpha occupancy: 9 + Initial beta occupancy: 8 + Wave function symmetry: 1 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -114.32986346 152.415549 1.20624 -0.00043 0.64980 0 start + 2 0.000D+00 0.541D-02 -114.36781565 151.354632 0.75340 -0.00023 0.34423 1 diag,B + 3 0.450D-02 0.210D-02 -114.37239207 151.817922 0.82042 -0.00022 0.32821 2 diag,B + 4 0.144D-02 0.674D-03 -114.37386490 151.788474 0.80160 -0.00019 0.28704 3 diag,B + 5 0.836D-03 0.275D-03 -114.37427661 151.801627 0.80313 -0.00018 0.26773 4 diag,B + 6 0.440D-03 0.116D-03 -114.37442051 151.795913 0.80557 -0.00017 0.25740 5 diag,B + 7 0.219D-03 0.693D-04 -114.37450931 151.791136 0.80562 -0.00017 0.24857 6 fixocc + 8 0.134D-03 0.455D-04 -114.37457115 151.784672 0.80249 -0.00016 0.23934 7 diag,B + 9 0.140D-03 0.253D-04 -114.37459296 151.779529 0.79883 -0.00016 0.23266 8 diag,B + 10 0.107D-03 0.106D-04 -114.37459572 151.777777 0.79740 -0.00016 0.23060 9 orth + 11 0.414D-04 0.412D-05 -114.37459602 151.777004 0.79709 -0.00016 0.23002 9 diag,B + 12 0.145D-04 0.174D-05 -114.37459607 151.776845 0.79704 -0.00016 0.22978 9 diag,B + 13 0.733D-05 0.701D-06 -114.37459608 151.776803 0.79705 -0.00016 0.22977 9 diag,B + 14 0.220D-05 0.278D-06 -114.37459608 151.776785 0.79705 -0.00016 0.22974 9 diag,B + 15 0.130D-05 0.105D-06 -114.37459608 151.776787 0.79705 -0.00016 0.22975 9 diag,B + 16 0.607D-06 0.412D-07 -114.37459608 151.776785 0.79705 -0.00016 0.22975 0 orth + + Final alpha occupancy: 9 + Final beta occupancy: 8 + + !RHF STATE 1.1 Energy -114.374596080119 + Nuclear energy 34.92821048 + One-electron energy -225.19119913 + Two-electron energy 75.88839258 + Virial quotient -1.00176070 + !RHF STATE 1.1 Dipole moment 0.79705163 -0.00015699 0.22974533 + Dipole moment /Debye 2.02577049 -0.00039900 0.58391613 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -20.587441 -11.310912 -1.368161 -0.883408 -0.660776 -0.657849 -0.584473 -0.469537 -0.369298 0.027839 + + 11.1 + 0.043456 + + HOMO 9.1 -0.369298 = -10.0491eV + LUMO 10.1 0.027839 = 0.7575eV + LUMO-HOMO 0.397137 = 10.8066eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 18 20.91 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1700 + T V H0 H01 AOSYM SMH MOLCAS OPER + + 2 4 3.56 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF INT + CPU TIMES * 6.14 2.66 3.29 + REAL TIME * 23.65 SEC + DISK USED * 1.63 GB + SF USED * 0.10 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + + PROGRAM * CCSD (Unrestricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + + Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 2 ( 2 ) + Number of closed-shell orbitals: 6 ( 6 ) + Number of active orbitals: 1 ( 1 ) + Number of external orbitals: 152 ( 152 ) + + Memory could be reduced to 52.67 Mwords without degradation in triples + + Number of N-1 electron functions: 13 + Number of N-2 electron functions: 78 + Number of singly external CSFs: 1989 + Number of doubly external CSFs: 1401786 + Total number of CSFs: 1403775 + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + Integral transformation finished. Total CPU: 2.13 sec, npass= 1 Memory used: 18.58 MW + + Starting RMP2 calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12285875 -0.42892954 -114.80352562 -0.42892954 -0.00131252 0.37D-04 0.49D-03 1 1 2.43 + 2 1.12416097 -0.43034738 -114.80494346 -0.00141784 -0.00000346 0.66D-06 0.14D-05 2 2 2.59 + 3 1.12421316 -0.43037659 -114.80497267 -0.00002921 -0.00000002 0.16D-07 0.55D-08 3 3 2.80 + 4 1.12421475 -0.43037689 -114.80497297 -0.00000029 -0.00000000 0.25D-09 0.24D-10 4 4 3.01 + 5 1.12421486 -0.43037693 -114.80497301 -0.00000004 -0.00000000 0.18D-11 0.32D-12 5 5 3.26 + 6 1.12421487 -0.43037693 -114.80497301 -0.00000000 -0.00000000 0.14D-13 0.41D-14 6 6 3.51 + + Norm of t1 vector: 0.06515806 S-energy: -0.00593115 T1 diagnostic: 0.00087411 + Norm of t2 vector: 0.34636584 P-energy: -0.42444578 + Alpha-Beta: -0.32133308 + Alpha-Alpha: -0.05670922 + Beta-Beta: -0.04640348 + + Spin contamination 0.00506198 + Reference energy -114.374596080119 + RHF-RMP2 correlation energy -0.430376930146 + !RHF-RMP2 energy -114.804973010265 + + Starting UCCSD calculation + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME + 1 1.12218739 -0.42552368 -114.80011976 -0.42552368 -0.01271426 0.21D-02 0.26D-02 1 1 5.48 + 2 1.13334080 -0.43727910 -114.81187518 -0.01175542 -0.00116437 0.13D-03 0.37D-03 2 2 7.32 + 3 1.13785484 -0.43946577 -114.81406185 -0.00218667 -0.00011857 0.53D-04 0.27D-04 3 3 9.13 + 4 1.13988766 -0.44014233 -114.81473841 -0.00067657 -0.00002007 0.12D-04 0.45D-05 4 4 10.96 + 5 1.14061117 -0.44023891 -114.81483499 -0.00009658 -0.00000585 0.50D-05 0.88D-06 5 5 12.73 + 6 1.14108286 -0.44029649 -114.81489257 -0.00005757 -0.00000147 0.12D-05 0.24D-06 6 6 14.29 + 7 1.14129924 -0.44030346 -114.81489954 -0.00000698 -0.00000031 0.20D-06 0.67D-07 6 2 15.90 + 8 1.14138208 -0.44031108 -114.81490716 -0.00000761 -0.00000005 0.33D-07 0.12D-07 6 1 17.45 + 9 1.14140294 -0.44031162 -114.81490770 -0.00000054 -0.00000001 0.74D-08 0.29D-08 6 4 19.17 + 10 1.14141065 -0.44031251 -114.81490859 -0.00000089 -0.00000000 0.17D-08 0.45D-09 6 3 21.01 + 11 1.14141277 -0.44031198 -114.81490806 0.00000053 -0.00000000 0.46D-09 0.11D-09 6 5 22.63 + 12 1.14141366 -0.44031184 -114.81490792 0.00000014 -0.00000000 0.87D-10 0.27D-10 6 6 24.72 + 13 1.14141264 -0.44031153 -114.81490761 0.00000031 -0.00000000 0.15D-10 0.84D-11 6 1 26.33 + 14 1.14141232 -0.44031146 -114.81490754 0.00000007 -0.00000000 0.24D-11 0.92D-12 6 2 28.02 + 15 1.14141215 -0.44031145 -114.81490753 0.00000002 -0.00000000 0.62D-12 0.24D-12 6 3 29.80 + 16 1.14141213 -0.44031144 -114.81490752 0.00000000 -0.00000000 0.11D-12 0.39D-13 6 4 31.59 + + Norm of t1 vector: 0.10035169 S-energy: -0.00590621 T1 diagnostic: 0.01463990 + D1 diagnostic: 0.03255223 + Norm of t2 vector: 0.36241090 P-energy: -0.43440523 + Alpha-Beta: -0.34277025 + Alpha-Alpha: -0.05131247 + Beta-Beta: -0.04032252 + + Spin contamination 0.00362511 + + Memory could be reduced to 55.27 Mwords without degradation in triples + + + RESULTS + ======= + + Reference energy -114.374596080119 + UCCSD singles energy -0.005906210172 + UCCSD pair energy -0.434405234559 + UCCSD correlation energy -0.440311444732 + Triples (T) contribution -0.018188176490 + Total correlation energy -0.458499621222 + + RHF-UCCSD energy -114.814907524851 + RHF-UCCSD[T] energy -114.833552892396 + RHF-UCCSD-T energy -114.832741007141 + !RHF-UCCSD(T) energy -114.833095701341 + + Program statistics: + + Available memory in ccsd: 1499999438 + Min. memory needed in ccsd: 4490442 + Max. memory used in ccsd: 6137039 + Max. memory used in cckext: 4552962 (16 integral passes) + Max. memory used in cckint: 18579780 ( 1 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 18 20.91 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1700 + T V H0 H01 AOSYM SMH MOLCAS OPER + + 2 4 3.56 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL UCCSD(T) HF INT + CPU TIMES * 54.87 48.73 2.66 3.29 + REAL TIME * 88.64 SEC + DISK USED * 3.01 GB + SF USED * 761.82 MB + GA USED * 0.00 MB (max) 0.00 MB (current) + ********************************************************************************************************************************** + + + PROGRAM * HESSIAN + + *** Long output written to logfile /scratch/alongd/a14122-5639/input.log *** + + + Computing numerical hessian using default procedure for command UCCSD(T) + + Using no symmetry in wavefunction calculations + + Running default procedure: HF-SCF000 UCCSD(T) + + + Numerically approximating hessian using central energy differences + + Task list generated. Total number of displacements: 240 + + 24 tasks completed, CPU=25m 21s Elapsed=33m 27s + 48 tasks completed, CPU=50m 21s Elapsed=1h 7m 3s + 72 tasks completed, CPU=1h 15m 4s Elapsed=1h 40m 27s + 96 tasks completed, CPU=1h 40m 11s Elapsed=2h 13m 45s + 120 tasks completed, CPU=2h 5m 32s Elapsed=2h 47m 24s + 144 tasks completed, CPU=2h 30m 41s Elapsed=3h 20m 56s + 168 tasks completed, CPU=2h 52m 53s Elapsed=3h 50m 39s + 192 tasks completed, CPU=3h 14m 17s Elapsed=4h 19m 26s + 216 tasks completed, CPU=3h 35m 59s Elapsed=4h 48m 19s + 240 tasks completed, CPU=3h 57m 27s Elapsed=5h 16m 18s + + Numerical UCCSD(T) hessian completed. CPU-time: 14247.36 sec, Elapsed: 18978.57 sec + + UCCSD(T) hessian saved to record 5300.2 + + PROGRAM * FREQUENCIES (Calculation of harmonuc vibrational spectra for UCCSD(T)) + + + Permanent Dipole Moment [debye] + 1- 3 0.000000 0.000000 0.000000 + + Dipole Moment Norm 0.0000000 [debye] + + Dipole Moment Derivatives [debye/ang] + 1 2 3 4 5 6 7 8 + 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 9 10 11 12 13 14 15 + 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + + Projecting out rotations and translations + + Force Constants (Second Derivatives of the Energy) in [a.u.] + OX1 OY1 OZ1 CX2 CY2 + OX1 0.3700857 + OY1 -0.0000614 0.0485462 + OZ1 0.0082540 0.0001100 -0.0624892 + CX2 -0.3483365 0.0000883 -0.1579239 0.4738895 + CY2 -0.0000420 -0.0630327 -0.0000783 -0.0000231 0.6101621 + CZ2 0.0103667 -0.0002252 0.0881741 -0.0117180 0.0002457 + HX3 -0.0278150 0.0261317 0.0070008 -0.0999751 0.1015525 + HY3 0.0021750 0.0112450 0.0002930 0.1024579 -0.2709362 + HZ3 -0.0003897 0.0091660 0.0076314 0.0246748 -0.0539601 + HX4 -0.0278231 -0.0260727 0.0069656 -0.0999811 -0.1015146 + HY4 -0.0021784 0.0112471 -0.0002839 -0.1024818 -0.2710393 + HZ4 -0.0002873 -0.0090703 0.0075516 0.0245824 0.0537023 + HX5 0.0338889 -0.0000859 0.1357035 0.0744033 0.0000272 + HY5 0.0001067 -0.0080055 -0.0000407 -0.0000413 -0.0051539 + HZ5 -0.0179437 0.0000196 -0.0408679 0.1203847 0.0000905 + CZ2 HX3 HY3 HZ3 HX4 + CZ2 0.1451388 + HX3 0.0221206 0.1197383 + HY3 -0.0396295 -0.1165896 0.2739709 + HZ3 -0.0445439 -0.0248823 0.0458148 0.0279129 + HX4 0.0220059 0.0095348 0.0116686 -0.0021338 0.1197552 + HY4 0.0393262 -0.0116803 -0.0136926 0.0070140 0.1166333 + HZ4 -0.0442090 -0.0022136 -0.0070346 0.0082483 -0.0248110 + HX5 -0.0427753 -0.0014830 0.0002881 0.0027311 -0.0014857 + HY5 0.0002828 0.0005857 -0.0005870 -0.0080346 -0.0007145 + HZ5 -0.1445600 -0.0020255 0.0005563 0.0007514 -0.0020266 + HY4 HZ4 HX5 HY5 HZ5 + HY4 0.2740871 + HZ4 -0.0454962 0.0276454 + HX5 -0.0002928 0.0027295 -0.1053235 + HY5 -0.0006023 0.0078989 0.0000634 0.0143487 + HZ5 -0.0005600 0.0007638 -0.0983889 -0.0001064 0.1839128 + + + Atomic Masses + 1- 5 15.999400 12.011000 1.007940 1.007940 1.007940 + + Mass weighted Second Derivative Matrix + OX1 OY1 OZ1 CX2 CY2 + OX1 0.0231312 + OY1 -0.0000038 0.0030342 + OZ1 0.0005159 0.0000069 -0.0039057 + CX2 -0.0251280 0.0000064 -0.0113922 0.0394546 + CY2 -0.0000030 -0.0045470 -0.0000057 -0.0000019 0.0508003 + CZ2 0.0007478 -0.0000162 0.0063606 -0.0009756 0.0000205 + HX3 -0.0069264 0.0065073 0.0017433 -0.0287333 0.0291866 + HY3 0.0005416 0.0028002 0.0000730 0.0294468 -0.0778682 + HZ3 -0.0000970 0.0022825 0.0019003 0.0070916 -0.0155084 + HX4 -0.0069285 -0.0064926 0.0017346 -0.0287350 -0.0291757 + HY4 -0.0005425 0.0028007 -0.0000707 -0.0294537 -0.0778978 + HZ4 -0.0000715 -0.0022587 0.0018805 0.0070651 0.0154343 + HX5 0.0084390 -0.0000214 0.0337926 0.0213838 0.0000078 + HY5 0.0000266 -0.0019935 -0.0000101 -0.0000119 -0.0014813 + HZ5 -0.0044683 0.0000049 -0.0101768 0.0345991 0.0000260 + CZ2 HX3 HY3 HZ3 HX4 + CZ2 0.0120838 + HX3 0.0063576 0.1187951 + HY3 -0.0113897 -0.1156712 0.2718127 + HZ3 -0.0128021 -0.0246863 0.0454539 0.0276930 + HX4 0.0063246 0.0094597 0.0115766 -0.0021170 0.1188118 + HY4 0.0113025 -0.0115882 -0.0135848 0.0069587 0.1157145 + HZ4 -0.0127058 -0.0021962 -0.0069792 0.0081833 -0.0246156 + HX5 -0.0122938 -0.0014713 0.0002859 0.0027096 -0.0014740 + HY5 0.0000813 0.0005811 -0.0005824 -0.0079713 -0.0007089 + HZ5 -0.0415472 -0.0020095 0.0005519 0.0007455 -0.0020106 + HY4 HZ4 HX5 HY5 HZ5 + HY4 0.2719280 + HZ4 -0.0451378 0.0274276 + HX5 -0.0002905 0.0027080 -0.1044938 + HY5 -0.0005975 0.0078366 0.0000629 0.0142357 + HZ5 -0.0005556 0.0007577 -0.0976138 -0.0001055 0.1824640 + + + Mass Weighted 2nd Derivative Matrix Eigenvalues + 1- 10 -0.151070 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.023040 0.036503 0.048678 + 11- 15 0.049250 0.082979 0.224195 0.356342 0.383357 + + Mass Weighted 2nd Derivative Matrix Eigenvectors + 1 2 3 4 5 6 7 8 + 1 -0.0632251 0.0116908 -0.0078923 0.0546899 -0.0331891 -0.0211407 0.7180021 -0.0017645 + 2 0.0001410 -0.1379058 -0.0634449 -0.6094184 0.1909180 0.7047371 0.0775881 -0.0890871 + 3 -0.2065640 -0.0319414 0.1788049 0.6866494 -0.0986153 0.6410712 -0.0974781 0.0011265 + 4 -0.1815470 0.0097634 -0.0501350 0.0912385 -0.0718685 0.0286825 0.6091043 0.0001696 + 5 -0.0000903 0.7558511 0.1852734 -0.1969477 -0.2150529 0.1637978 -0.0004282 -0.1615189 + 6 0.1526858 -0.0223224 0.7083338 0.0348629 0.4651265 -0.0454332 0.0816007 -0.0053459 + 7 -0.0107307 0.1891012 0.0321983 0.0767997 -0.0408140 -0.0978380 0.1702398 0.0453406 + 8 0.0127169 0.3576890 0.0135362 0.0000290 -0.0012473 0.0130262 -0.0053722 0.0641794 + 9 0.0010185 -0.1875132 0.5427180 -0.1388625 -0.2339226 -0.1380755 0.0328609 -0.4047404 + 10 -0.0107272 -0.1830748 -0.0188774 -0.0668446 0.0413582 0.0684613 0.1953785 -0.0402799 + 11 -0.0127171 0.3574597 0.0138926 -0.0000825 -0.0017983 0.0129482 -0.0053838 0.0641944 + 12 0.0009464 0.1758014 -0.0119046 0.0371272 0.6234261 -0.0190755 0.0505797 0.4187514 + 13 0.9000579 0.0018567 -0.1263953 0.1397261 -0.1322047 0.1297559 0.1428611 0.0013839 + 14 -0.0002496 -0.1296109 0.3171642 -0.2100660 -0.4680587 0.0582639 0.0016782 0.7841266 + 15 0.2939418 -0.0075073 0.1110946 0.1054693 0.0406242 0.0891817 -0.0046628 -0.0000448 + 9 10 11 12 13 14 15 + 1 -0.1079433 -0.0007438 0.6791511 -0.0173138 -0.0503565 0.0002130 -0.0000108 + 2 0.0004919 0.2418569 0.0000850 0.0001519 0.0000639 0.0000055 0.0032300 + 3 0.1011197 0.0003198 0.0561216 0.0241969 -0.0926312 -0.0105364 0.0000097 + 4 0.0127310 0.0005881 -0.6674671 -0.2893654 0.1282440 0.1823676 -0.0000409 + 5 0.0030187 -0.3790784 -0.0003130 0.0001499 0.0001120 -0.0000697 -0.3357064 + 6 -0.4485797 -0.0010816 -0.1280237 0.0048557 -0.1608538 -0.0680430 -0.0002196 + 7 0.1338918 0.5927919 -0.1573165 0.5687401 0.0151845 -0.3150721 -0.3128439 + 8 -0.0588167 0.1881732 -0.0042677 0.3508048 -0.0709402 0.6070814 0.5760759 + 9 0.6035227 0.1101509 0.0630089 -0.0840449 -0.0020318 0.1061033 0.1168944 + 10 0.1373608 -0.5921728 -0.1582820 0.5686210 0.0151895 -0.3149814 0.3130297 + 11 0.0556768 0.1887306 0.0045759 -0.3508174 0.0709312 -0.6069054 0.5765143 + 12 0.5942525 -0.1074785 0.0633876 -0.0856572 -0.0019765 0.1053531 -0.1161544 + 13 0.1148609 0.0003141 -0.0861299 -0.0694878 -0.2724466 -0.0003302 -0.0000015 + 14 -0.0092405 -0.0319123 0.0004340 -0.0011102 -0.0006320 0.0000429 -0.0065966 + 15 -0.0521477 -0.0002130 0.0919468 0.0565361 0.9283332 0.0654072 -0.0000208 + + Imaginary Vibration Wavenumber + Nr [1/cm] + 1 1997.98 + + Low Vibration Wavenumber + Nr [1/cm] + 1 0.00 + 2 0.00 + 3 0.00 + 4 0.00 + 5 0.00 + 6 0.00 + + Vibration Wavenumber + Nr [1/cm] + 1 780.26 + 2 982.12 + 3 1134.14 + 4 1140.78 + 5 1480.76 + 6 2433.96 + 7 3068.56 + 8 3182.75 + + FREQUENCIES * CALCULATION OF NORMAL MODES FOR UCCSD(T) + + + Atomic Coordinates + + Nr Atom Charge X Y Z + + 1 O 8.00 -1.415116287 0.000037624 -0.178475524 + 2 C 6.00 1.200077964 -0.000120621 0.026196423 + 3 H 1.00 2.182982026 -1.772470206 -0.320612616 + 4 H 1.00 2.183018290 1.772652394 -0.318337858 + 5 H 1.00 -0.338163618 -0.001284069 1.851696634 + + Frequencies dumped to record 5400.2 + + Gradient norm at reference geometry: 0.26112D-04 + + Molecule is not in standard orientation! + Symmetry information for normal modes not available! + + Normal Modes + + 1 A 2 A 3 A 4 A 5 A + Wavenumbers [cm-1] 780.26 982.12 1134.14 1140.78 1480.76 + Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 + Intensities [relative] 0.00 0.00 0.00 0.00 0.00 + OX1 -0.00044 -0.02699 -0.00019 0.16979 -0.00433 + OY1 -0.02227 0.00012 0.06047 0.00002 0.00004 + OZ1 0.00028 0.02528 0.00008 0.01403 0.00605 + CX2 0.00005 0.00367 0.00017 -0.19259 -0.08349 + CY2 -0.04661 0.00087 -0.10938 -0.00009 0.00004 + CZ2 -0.00154 -0.12943 -0.00031 -0.03694 0.00140 + HX3 0.04516 0.13336 0.59045 -0.15670 0.56650 + HY3 0.06393 -0.05858 0.18743 -0.00425 0.34942 + HZ3 -0.40314 0.60114 0.10972 0.06276 -0.08371 + HX4 -0.04012 0.13682 -0.58984 -0.15766 0.56638 + HY4 0.06394 0.05546 0.18799 0.00456 -0.34943 + HZ4 0.41710 0.59191 -0.10705 0.06314 -0.08532 + HX5 0.00138 0.11441 0.00031 -0.08579 -0.06921 + HY5 0.78103 -0.00920 -0.03179 0.00043 -0.00111 + HZ5 -0.00004 -0.05194 -0.00021 0.09158 0.05631 + + 6 A 7 A 8 A + Wavenumbers [cm-1] 2433.96 3068.56 3182.75 + Intensities [km/mol] 0.00 0.00 0.00 + Intensities [relative] 0.00 0.00 0.00 + OX1 -0.01259 0.00005 -0.00000 + OY1 0.00002 0.00000 0.00081 + OZ1 -0.02316 -0.00263 0.00000 + CX2 0.03700 0.05262 -0.00001 + CY2 0.00003 -0.00002 -0.09687 + CZ2 -0.04641 -0.01963 -0.00006 + HX3 0.01512 -0.31383 -0.31161 + HY3 -0.07066 0.60469 0.57380 + HZ3 -0.00202 0.10568 0.11643 + HX4 0.01513 -0.31374 0.31179 + HY4 0.07065 -0.60451 0.57424 + HZ4 -0.00197 0.10494 -0.11570 + HX5 -0.27137 -0.00033 -0.00000 + HY5 -0.00063 0.00004 -0.00657 + HZ5 0.92467 0.06515 -0.00002 + + + Normal Modes of imaginary frequencies + + 1 + Wavenumbers [cm-1] 1997.98 + Intensities [km/mol] 0.00 + Intensities [relative] 0.00 + OX1 -0.01581 + OY1 0.00004 + OZ1 -0.05164 + CX2 -0.05238 + CY2 -0.00003 + CZ2 0.04406 + HX3 -0.01069 + HY3 0.01267 + HZ3 0.00101 + HX4 -0.01068 + HY4 -0.01267 + HZ4 0.00094 + HX5 0.89651 + HY5 -0.00025 + HZ5 0.29278 + + + Normal Modes of low/zero frequencies + + 1 2 3 4 5 + Wavenumbers [cm-1] 0.00 0.00 0.00 0.00 0.00 + Intensities [km/mol] 0.00 0.00 0.00 0.00 0.00 + Intensities [relative] 0.00 0.00 0.00 0.00 0.00 + OX1 0.00292 -0.00197 0.01367 -0.00830 -0.00529 + OY1 -0.03448 -0.01586 -0.15236 0.04773 0.17619 + OZ1 -0.00799 0.04470 0.17167 -0.02465 0.16027 + CX2 0.00282 -0.01447 0.02633 -0.02074 0.00828 + CY2 0.21810 0.05346 -0.05683 -0.06205 0.04726 + CZ2 -0.00644 0.20438 0.01006 0.13421 -0.01311 + HX3 0.18835 0.03207 0.07650 -0.04065 -0.09745 + HY3 0.35628 0.01348 0.00003 -0.00124 0.01297 + HZ3 -0.18677 0.54058 -0.13831 -0.23300 -0.13753 + HX4 -0.18235 -0.01880 -0.06658 0.04120 0.06819 + HY4 0.35605 0.01384 -0.00008 -0.00179 0.01290 + HZ4 0.17511 -0.01186 0.03698 0.62097 -0.01900 + HX5 0.00185 -0.12590 0.13917 -0.13168 0.12924 + HY5 -0.12910 0.31591 -0.20924 -0.46621 0.05803 + HZ5 -0.00748 0.11066 0.10505 0.04046 0.08883 + + 6 + Wavenumbers [cm-1] 0.00 + Intensities [km/mol] 0.00 + Intensities [relative] 0.00 + OX1 0.17950 + OY1 0.01940 + OZ1 -0.02437 + CX2 0.17575 + CY2 -0.00012 + CZ2 0.02355 + HX3 0.16957 + HY3 -0.00535 + HZ3 0.03273 + HX4 0.19461 + HY4 -0.00536 + HZ4 0.05038 + HX5 0.14230 + HY5 0.00167 + HZ5 -0.00464 + + + FREQUENCIES * CALCULATION OF THERMODYNAMICAL PROPERTIES + + Temperature 298.150 [K] Pressure 1.00000 [atm] + Atom 1: O Mass 15.99940 + Atom 2: C Mass 12.01100 + Atom 3: H Mass 1.00794 + Atom 4: H Mass 1.00794 + Atom 5: H Mass 1.00794 + + Molecular Mass: 31.03422 [a.u.] + Moments of Inertia 62.62377 64.92321 10.36825 [a.u.] + Point Group C1 Order of principal axis 1 + Rotational Symmetry factor 1.0 + Rotational Temperatures 1.38305 1.33407 8.35359 [K] + Rotational Constants 28.81835 27.79767 174.06161 [GHz] + WARNING: 1 Imaginary Frequencies ignored. + + Vibrational Temperatures [K] 1122.62 1413.04 1631.76 1641.32 2130.47 + 3501.91 4414.95 4579.24 + + Zero-Point vibrational Energy 84.955 [kJ/Mol] + 20.305 [kcal/Mol] + + Electronic Energy at 0 [K]: -114.833096 [H] + Electronic Energy + Zero-Point correction: -114.800738 [H] + Electronic Energy at 298.150 [K]: -114.797733 [H] + Enthalpy H at 298.150 [K]: -114.796789 [H] + Free Enthalpy G at 298.150 [K]: -114.823604 [H] + + Partition Function Z log10(Z) ln(Z) + Electronic 0.200000D+01 0.301030 0.693147 + Translation 0.679566D+07 6.832232 15.731795 + Rotation 0.232424D+04 3.366281 7.751150 + Vibration 0.104216D+01 0.017935 0.041296 + Total 0.329214D+11 10.517478 24.176092 + + H(T)-H(0) Cv S + [kJ/Mol] [J/Mol K] [J/Mol K] + Electronic 0.000 0.000 5.763 + Translation 3.718 12.472 151.588 + Rotation 3.718 12.472 76.919 + Vibration 0.452 6.956 1.860 + Volume (RT) 2.479 0.000 0.000 + Total 10.368 31.900 236.130 + + Thermal energies including ZPE: + + H(T)-E(0) 95.323 kJ/Mol + U(T)-E(0) 92.844 kJ/Mol + + H(T)-H(0) Cv S + [kcal/Mol] [cal/Mol K] [cal/Mol K] + Electronic 0.000 0.000 1.377 + Translation 0.889 2.981 36.231 + Rotation 0.889 2.981 18.384 + Vibration 0.108 1.663 0.444 + Volume (RT) 0.592 0.000 0.000 + Total 2.478 7.624 56.436 + + Thermal energies including ZPE: + + H(T)-E(0) 22.783 kcal/Mol + U(T)-E(0) 22.190 kcal/Mol + Frequency information read from record 5400.2 + + UCCSD(T)/aug-cc-pVTZ energy= -114.833095701065 + + UCCSD(T) HF-SCF + -114.83309570 -114.37459608 + ********************************************************************************************************************************** + Molpro calculation terminated + Variable memory released diff --git a/arkane/explorer.py b/arkane/explorer.py index 1a3ab13d6c..56fb3ada36 100644 --- a/arkane/explorer.py +++ b/arkane/explorer.py @@ -1,11 +1,15 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +The Arkane Explorer module +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -40,23 +44,30 @@ from rmgpy.data.rmg import getDB from rmgpy.exceptions import InputError + ################################################################################ class ExplorerJob(object): - def __init__(self, source, pdepjob, explore_tol, energy_tol=np.inf, flux_tol=0.0, + """ + A representation of an Arkane explorer job. This job is used to explore a potential energy surface (PES). + """ + + def __init__(self, source, pdepjob, explore_tol, energy_tol=np.inf, flux_tol=0.0, bathGas=None, maximumRadicalElectrons=np.inf): self.source = source self.explore_tol = explore_tol self.energy_tol = energy_tol self.flux_tol = flux_tol self.maximumRadicalElectrons = maximumRadicalElectrons - + self.jobRxns = None + self.networks = None + self.pdepjob = pdepjob - - if not hasattr(self.pdepjob,'outputFile'): + + if not hasattr(self.pdepjob, 'outputFile'): self.pdepjob.outputFile = None - + if bathGas: self.bathGas = bathGas elif self.pdepjob.network and self.pdepjob.network.bathGas: @@ -75,197 +86,243 @@ def copy(self): energy_tol=self.energy_tol, flux_tol=self.flux_tol ) - - def execute(self, outputFile, plot, format='pdf', print_summary=True, speciesList=None, thermoLibrary=None, kineticsLibrary=None): - + + def execute(self, outputFile, plot, format='pdf', print_summary=True, speciesList=None, thermoLibrary=None, + kineticsLibrary=None): + """Execute an ExplorerJob""" logging.info('Exploring network...') - + rmg = RMG() - - rmg.speciesConstraints = {'allowed' : ['input species', 'seed mechanisms', 'reaction libraries'], 'maximumRadicalElectrons' : self.maximumRadicalElectrons, 'explicitlyAllowedMolecules': []} + + rmg.speciesConstraints = {'allowed': ['input species', 'seed mechanisms', 'reaction libraries'], + 'maximumRadicalElectrons': self.maximumRadicalElectrons, + 'explicitlyAllowedMolecules': []} rmgpy.rmg.input.rmg = rmg - + reaction_model = CoreEdgeReactionModel() - + reaction_model.pressureDependence = self.pdepjob - + reaction_model.pressureDependence.rmgmode = True - + if outputFile: reaction_model.pressureDependence.outputFile = os.path.dirname(outputFile) - + kineticsDatabase = getDB('kinetics') thermoDatabase = getDB('thermo') - + thermoDatabase.libraries['thermojobs'] = thermoLibrary - thermoDatabase.libraryOrder.insert(0,'thermojobs') - + thermoDatabase.libraryOrder.insert(0, 'thermojobs') + kineticsDatabase.libraries['kineticsjobs'] = kineticsLibrary - kineticsDatabase.libraryOrder.insert(0,('kineticsjobs','Reaction Library')) - + kineticsDatabase.libraryOrder.insert(0, ('kineticsjobs', 'Reaction Library')) + jobRxns = [rxn for rxn in reaction_model.core.reactions] - + self.jobRxns = jobRxns - + if outputFile is not None: - if not os.path.exists(os.path.join(reaction_model.pressureDependence.outputFile,'pdep')): - os.mkdir(os.path.join(reaction_model.pressureDependence.outputFile,'pdep')) + if not os.path.exists(os.path.join(reaction_model.pressureDependence.outputFile, 'pdep')): + os.mkdir(os.path.join(reaction_model.pressureDependence.outputFile, 'pdep')) else: - shutil.rmtree(os.path.join(reaction_model.pressureDependence.outputFile,'pdep')) - os.mkdir(os.path.join(reaction_model.pressureDependence.outputFile,'pdep')) - + shutil.rmtree(os.path.join(reaction_model.pressureDependence.outputFile, 'pdep')) + os.mkdir(os.path.join(reaction_model.pressureDependence.outputFile, 'pdep')) + # get the molecular formula for the network mmol = None for spc in self.source: if mmol: - mmol.merge(spc.molecule[0]) + mmol = mmol.merge(spc.molecule[0]) else: - mmol = spc.molecule[0] + mmol = spc.molecule[0].copy(deep=True) form = mmol.getFormula() - - for spec in self.bathGas.keys()+self.source: - nspec,isNew = reaction_model.makeNewSpecies(spec,reactive=False) - flags = np.array([s.molecule[0].getFormula()==form for s in reaction_model.core.species]) - reaction_model.enlarge(nspec,reactEdge=False,unimolecularReact=flags, - bimolecularReact=np.zeros((len(reaction_model.core.species),len(reaction_model.core.species)))) - + + for spec in self.bathGas.keys() + self.source: + nspec, isNew = reaction_model.makeNewSpecies(spec, reactive=False) + flags = np.array([s.molecule[0].getFormula() == form for s in reaction_model.core.species]) + reaction_model.enlarge(nspec, reactEdge=False, unimolecularReact=flags, + bimolecularReact=np.zeros((len(reaction_model.core.species), + len(reaction_model.core.species)))) + reaction_model.addSeedMechanismToCore('kineticsjobs') - + for lib in kineticsDatabase.libraryOrder: if lib[0] != 'kineticsjobs': reaction_model.addReactionLibraryToEdge(lib[0]) - + for spc in reaction_model.core.species: - for i,item in enumerate(self.source): + for i, item in enumerate(self.source): if spc.isIsomorphic(item): self.source[i] = spc - + # react initial species - flags = np.array([s.molecule[0].getFormula()==form for s in reaction_model.core.species]) - reaction_model.enlarge(reactEdge=True,unimolecularReact=flags, - bimolecularReact=np.zeros((len(reaction_model.core.species),len(reaction_model.core.species)))) - - # find the network we're interested in + if len(self.source) == 1: + flags = np.array([s.molecule[0].getFormula() == form for s in reaction_model.core.species]) + biflags = np.zeros((len(reaction_model.core.species), len(reaction_model.core.species))) + elif len(self.source) == 2: + flags = np.array([False for s in reaction_model.core.species]) + biflags = np.array([[False for i in xrange(len(reaction_model.core.species))] + for j in xrange(len(reaction_model.core.species))]) + biflags[reaction_model.core.species.index(self.source[0]), reaction_model.core.species.index( + self.source[1])] = True + else: + raise ValueError("Reactant channels with greater than 2 reactants not supported") + + reaction_model.enlarge(reactEdge=True, unimolecularReact=flags, + bimolecularReact=biflags) + + # find the networks we're interested in + networks = [] for nwk in reaction_model.networkList: if set(nwk.source) == set(self.source): self.source = nwk.source - network = nwk - break - else: + networks.append(nwk) + + if len(networks) == 0: raise ValueError('Did not generate a network with the requested source. This usually means no unimolecular' 'reactions were generated for the source. Note that library reactions that are not' ' properly flagged as elementary_high_p can replace RMG generated reactions that would' ' otherwise be part of networks.') - - network.bathGas = self.bathGas - - self.network = network - + for network in networks: + network.bathGas = self.bathGas + + self.networks = networks + # determine T and P combinations - + if self.pdepjob.Tlist: Tlist = self.pdepjob.Tlist.value_si else: - Tlist = np.linspace(self.pdepjob.Tmin.value_si,self.pdepjob.Tmax.value_si,self.pdepjob.Tcount) - + Tlist = np.linspace(self.pdepjob.Tmin.value_si, self.pdepjob.Tmax.value_si, self.pdepjob.Tcount) + if self.pdepjob.Plist: Plist = self.pdepjob.Plist.value_si else: - Plist = np.linspace(self.pdepjob.Pmin.value_si,self.pdepjob.Pmax.value_si,self.pdepjob.Pcount) - + Plist = np.linspace(self.pdepjob.Pmin.value_si, self.pdepjob.Pmax.value_si, self.pdepjob.Pcount) + # generate the network - + forbiddenStructures = getDB('forbidden') incomplete = True - + while incomplete: incomplete = False for T in Tlist: for P in Plist: - if network.getLeakCoefficient(T=T,P=P) > self.explore_tol: - incomplete = True - spc = network.getMaximumLeakSpecies(T=T,P=P) - if forbiddenStructures.isMoleculeForbidden(spc.molecule[0]): - reaction_model.removeSpeciesFromEdge(reaction_model.reactionSystems,spc) - reaction_model.removeEmptyPdepNetworks() - logging.error(spc.label) + for network in self.networks: + # compute the characteristic rate coefficient by summing all rate coefficients + # from the reactant channel + kchar = 0.0 + for rxn in network.netReactions: # reaction_model.core.reactions+reaction_model.edge.reactions: + if (set(rxn.reactants) == set(self.source) + and rxn.products[0].molecule[0].getFormula() == form): + kchar += rxn.kinetics.getRateCoefficient(T=T, P=P) + elif (set(rxn.products) == set(self.source) + and rxn.reactants[0].molecule[0].getFormula() == form): + kchar += rxn.generateReverseRateCoefficient(network_kinetics=True).getRateCoefficient( + T=T, P=P) + + if network.getLeakCoefficient(T=T, P=P) > self.explore_tol * kchar: + incomplete = True + spc = network.getMaximumLeakSpecies(T=T, P=P) + if forbiddenStructures.isMoleculeForbidden(spc.molecule[0]): + reaction_model.removeSpeciesFromEdge(reaction_model.reactionSystems, spc) + reaction_model.removeEmptyPdepNetworks() + logging.error(spc.label) + else: + logging.info('adding new isomer {0} to network'.format(spc)) + flags = np.array([s.molecule[0].getFormula() == form + for s in reaction_model.core.species]) + reaction_model.enlarge((network, spc), reactEdge=False, unimolecularReact=flags, + bimolecularReact=np.zeros((len(reaction_model.core.species), + len(reaction_model.core.species)))) + + flags = np.array( + [s.molecule[0].getFormula() == form for s in reaction_model.core.species]) + reaction_model.enlarge(reactEdge=True, unimolecularReact=flags, + bimolecularReact=np.zeros((len(reaction_model.core.species), + len(reaction_model.core.species)))) + for network in self.networks: + rmRxns = [] + for rxn in network.pathReactions: # remove reactions with forbidden species + for r in rxn.reactants + rxn.products: + if forbiddenStructures.isMoleculeForbidden(r.molecule[0]): + rmRxns.append(rxn) + + for rxn in rmRxns: + logging.info('Removing forbidden reaction: {0}'.format(rxn)) + network.pathReactions.remove(rxn) + + # clean up output files + if outputFile is not None: + path = os.path.join(reaction_model.pressureDependence.outputFile, 'pdep') + for name in os.listdir(path): + if name.endswith('.py') and '_' in name: + if name.split('_')[-1].split('.')[0] != str(len(network.isomers)): + os.remove(os.path.join(path, name)) else: - logging.info('adding new isomer {0} to network'.format(spc)) - flags = np.array([s.molecule[0].getFormula()==form for s in reaction_model.core.species]) - reaction_model.enlarge((network,spc),reactEdge=False,unimolecularReact=flags, - bimolecularReact=np.zeros((len(reaction_model.core.species),len(reaction_model.core.species)))) - - flags = np.array([s.molecule[0].getFormula()==form for s in reaction_model.core.species]) - reaction_model.enlarge(reactEdge=True,unimolecularReact=flags, - bimolecularReact=np.zeros((len(reaction_model.core.species),len(reaction_model.core.species)))) - - rmRxns = [] - for rxn in network.pathReactions: # remove reactions with forbidden species - for r in rxn.reactants+rxn.products: - if forbiddenStructures.isMoleculeForbidden(r.molecule[0]): - rmRxns.append(rxn) - - for rxn in rmRxns: - logging.info('Removing forbidden reaction: {0}'.format(rxn)) - network.pathReactions.remove(rxn) - - # clean up output files - if outputFile is not None: - path = os.path.join(reaction_model.pressureDependence.outputFile,'pdep') - for name in os.listdir(path): - if name.endswith('.py') and '_' in name: - if name.split('_')[-1].split('.')[0] != str(len(network.isomers)): - os.remove(os.path.join(path,name)) - else: - os.rename(os.path.join(path,name),os.path.join(path,'network_full.py')) - + os.rename(os.path.join(path, name), + os.path.join(path, 'network_full{}.py'.format(self.networks.index(network)))) + warns = [] - + for rxn in jobRxns: if rxn not in network.pathReactions: - warns.append('Reaction {0} in the input file was not explored during network expansion and was not included in the full network. This is likely because your explore_tol value is too high.'.format(rxn)) - + warns.append('Reaction {0} in the input file was not explored during network expansion and was ' + 'not included in the full network. This is likely because your explore_tol value is ' + 'too high.'.format(rxn)) + # reduction process - - if self.energy_tol != np.inf or self.flux_tol != 0.0: - - rxnSet = None - - for T in Tlist: - if self.energy_tol != np.inf: - rxns = network.get_energy_filtered_reactions(T,self.energy_tol) - if rxnSet is not None: - rxnSet &= set(rxns) - else: - rxnSet = set(rxns) - - for P in Plist: - if self.flux_tol != 0.0: - rxns = network.get_rate_filtered_reactions(T,P,self.flux_tol) + for network in self.networks: + if self.energy_tol != np.inf or self.flux_tol != 0.0: + + rxnSet = None + + for T in Tlist: + if self.energy_tol != np.inf: + rxns = network.get_energy_filtered_reactions(T, self.energy_tol) if rxnSet is not None: rxnSet &= set(rxns) else: - rxnSet = set(rxns) - - logging.info('removing reactions during reduction:') - for rxn in rxnSet: - logging.info(rxn) - - network.remove_reactions(reaction_model,list(rxnSet)) - - for rxn in jobRxns: - if rxn not in network.pathReactions: - warns.append('Reaction {0} in the input file was not included in the reduced model.'.format(rxn)) - - self.network = network - - self.pdepjob.network = network - - self.pdepjob.execute(outputFile, plot, format='pdf', print_summary=True) - - if warns != []: - logging.info('\nOUTPUT WARNINGS:\n') - for w in warns: - logging.warning(w) + rxnSet = set(rxns) + + for P in Plist: + if self.flux_tol != 0.0: + rxns = network.get_rate_filtered_reactions(T, P, self.flux_tol) + if rxnSet is not None: + rxnSet &= set(rxns) + else: + rxnSet = set(rxns) + + logging.info('removing reactions during reduction:') + for rxn in rxnSet: + logging.info(rxn) + + network.remove_reactions(reaction_model, list(rxnSet)) + + for rxn in jobRxns: + if rxn not in network.pathReactions: + warns.append( + 'Reaction {0} in the input file was not included in the reduced model.'.format(rxn)) + + self.networks = networks + for p, network in enumerate(self.networks): + self.pdepjob.network = network + + if len(self.networks) > 1: + s1, s2 = outputFile.split(".") + ind = str(self.networks.index(network)) + stot = s1 + "{}.".format(ind) + s2 + else: + stot = outputFile + + self.pdepjob.execute(stot, plot, format='pdf', print_summary=True) + if os.path.isfile('network.pdf'): + os.rename('network.pdf', 'network' + str(p) + '.pdf') + + if warns: + logging.info('\nOUTPUT WARNINGS:\n') + for w in warns: + logging.warning(w) diff --git a/arkane/explorerTest.py b/arkane/explorerTest.py index ca722566bb..f95bd15309 100644 --- a/arkane/explorerTest.py +++ b/arkane/explorerTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -35,6 +35,7 @@ from arkane import Arkane from arkane.explorer import ExplorerJob + ################################################################################ @@ -43,50 +44,53 @@ class testExplorerJob(unittest.TestCase): """ Contains tests for ExplorerJob class execute method """ + @classmethod def setUpClass(cls): - + """A method that is run before each unit test in this class""" arkane = Arkane() - - cls.jobList = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)),'data','methoxy_explore.py')) + + cls.jobList = arkane.loadInputFile( + os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'methoxy_explore.py')) for job in cls.jobList: - if not isinstance(job,ExplorerJob): + if not isinstance(job, ExplorerJob): job.execute(outputFile=None, plot=None) else: - thermoLibrary,kineticsLibrary,speciesList = arkane.getLibraries() - job.execute(outputFile=None, plot=None, speciesList=speciesList, thermoLibrary=thermoLibrary, kineticsLibrary=kineticsLibrary) + thermoLibrary, kineticsLibrary, speciesList = arkane.getLibraries() + job.execute(outputFile=None, plot=None, speciesList=speciesList, thermoLibrary=thermoLibrary, + kineticsLibrary=kineticsLibrary) cls.thermoLibrary = thermoLibrary cls.kineticsLibrary = kineticsLibrary cls.explorerjob = cls.jobList[-1] cls.pdepjob = cls.jobList[-2] - + @classmethod def tearDownClass(cls): """A function that is run ONCE after all unit tests in this class.""" # Reset module level database import rmgpy.data.rmg rmgpy.data.rmg.database.kinetics = None - + def test_reactions(self): """ test that the right number of reactions are in output network """ - self.assertEqual(len(self.explorerjob.network.pathReactions),6) - + self.assertEqual(len(self.explorerjob.networks[0].pathReactions), 5) + def test_isomers(self): """ test that the right number of isomers are in the output network """ - self.assertEqual(len(self.explorerjob.network.isomers),2) - + self.assertEqual(len(self.explorerjob.networks[0].isomers), 2) + def test_job_rxns(self): """ test that in this case all the reactions in the job ended up in the final network """ for rxn in self.explorerjob.jobRxns: - self.assertIn(rxn,self.explorerjob.network.pathReactions) + self.assertIn(rxn, self.explorerjob.networks[0].pathReactions) if __name__ == '__main__': diff --git a/arkane/gaussian.py b/arkane/gaussian.py index 113a015085..081cfeb9c7 100644 --- a/arkane/gaussian.py +++ b/arkane/gaussian.py @@ -1,11 +1,16 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +Arkane Gaussian module +Used to parse Gaussian output files +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -38,11 +43,13 @@ from rmgpy.exceptions import InputError from arkane.common import check_conformer_energy, get_element_mass +from arkane.log import Log + ################################################################################ -class GaussianLog: +class GaussianLog(Log): """ Represent a log file from Gaussian. The attribute `path` refers to the location on disk of the Gaussian log file of interest. Methods are provided @@ -51,7 +58,7 @@ class GaussianLog: """ def __init__(self, path): - self.path = path + super(GaussianLog, self).__init__(path) def getNumberOfAtoms(self): """ @@ -66,7 +73,8 @@ def getNumberOfAtoms(self): while line != '' and Natoms == 0: # Automatically determine the number of atoms if 'Input orientation:' in line and Natoms == 0: - for i in range(5): line = f.readline() + for i in range(5): + line = f.readline() while '---------------------------------------------------------------------' not in line: Natoms += 1 line = f.readline() @@ -97,18 +105,18 @@ def loadForceConstantMatrix(self): while line != '': # Read force constant matrix if 'Force constants in Cartesian coordinates:' in line: - F = numpy.zeros((Nrows,Nrows), numpy.float64) + F = numpy.zeros((Nrows, Nrows), numpy.float64) for i in range(int(math.ceil(Nrows / 5.0))): # Header row line = f.readline() # Matrix element rows - for j in range(i*5, Nrows): + for j in range(i * 5, Nrows): data = f.readline().split() - for k in range(len(data)-1): - F[j,i*5+k] = float(data[k+1].replace('D', 'E')) - F[i*5+k,j] = F[j,i*5+k] + for k in range(len(data) - 1): + F[j, i * 5 + k] = float(data[k + 1].replace('D', 'E')) + F[i * 5 + k, j] = F[j, i * 5 + k] # Convert from atomic units (Hartree/Bohr_radius^2) to J/m^2 - F *= 4.35974417e-18 / 5.291772108e-11**2 + F *= 4.35974417e-18 / 5.291772108e-11 ** 2 line = f.readline() # Close file when finished f.close() @@ -130,7 +138,8 @@ def loadGeometry(self): # Automatically determine the number of atoms if 'Input orientation:' in line: number, coord = [], [] - for i in range(5): line = f.readline() + for i in range(5): + line = f.readline() while '---------------------------------------------------------------------' not in line: data = line.split() number.append(int(data[1])) @@ -149,11 +158,14 @@ def loadGeometry(self): number = numpy.array(number, numpy.int) mass = numpy.array(mass, numpy.float64) if len(number) == 0 or len(coord) == 0 or len(mass) == 0: - raise InputError('Unable to read atoms from Gaussian geometry output file {0}'.format(self.path)) - + raise InputError('Unable to read atoms from Gaussian geometry output file {0}. ' + 'Make sure the output file is not corrupt.\nNote: if your species has ' + '50 or more atoms, you will need to add the `iop(2/9=2000)` keyword to your ' + 'input file so Gaussian will print the input orientation geomerty.'.format(self.path)) + return coord, number, mass - def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, symfromlog=None, label=''): + def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=None, label=''): """ Load the molecular degree of freedom data from a log file created as the result of a Gaussian "Freq" quantum chemistry calculation. As @@ -167,7 +179,12 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym modes = [] unscaled_frequencies = [] E0 = 0.0 - + if opticalIsomers is None or symmetry is None: + _opticalIsomers, _symmetry = self.get_optical_isomers_and_symmetry_number() + if opticalIsomers is None: + opticalIsomers = _opticalIsomers + if symmetry is None: + symmetry = _symmetry f = open(self.path, 'r') line = f.readline() while line != '': @@ -191,25 +208,22 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym # Read molecular mass for external translational modes elif 'Molecular mass:' in line: mass = float(line.split()[2]) - translation = IdealGasTranslation(mass=(mass,"amu")) + translation = IdealGasTranslation(mass=(mass, "amu")) modes.append(translation) - # Read Gaussian's estimate of the external symmetry number - elif 'Rotational symmetry number' in line and symmetry is None: - if symfromlog is True: - symmetry = int(float(line.split()[3])) - # Read moments of inertia for external rotational modes elif 'Rotational constants (GHZ):' in line: inertia = [float(d) for d in line.split()[-3:]] for i in range(3): - inertia[i] = constants.h / (8 * constants.pi * constants.pi * inertia[i] * 1e9) *constants.Na*1e23 - rotation = NonlinearRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) + inertia[i] = constants.h / (8 * constants.pi * constants.pi * inertia[i] * 1e9)\ + * constants.Na * 1e23 + rotation = NonlinearRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry) modes.append(rotation) elif 'Rotational constant (GHZ):' in line: inertia = [float(line.split()[3])] - inertia[0] = constants.h / (8 * constants.pi * constants.pi * inertia[0] * 1e9) *constants.Na*1e23 - rotation = LinearRotor(inertia=(inertia[0],"amu*angstrom^2"), symmetry=symmetry) + inertia[0] = constants.h / (8 * constants.pi * constants.pi * inertia[0] * 1e9)\ + * constants.Na * 1e23 + rotation = LinearRotor(inertia=(inertia[0], "amu*angstrom^2"), symmetry=symmetry) modes.append(rotation) # Read vibrational modes @@ -226,7 +240,7 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym if len(frequencies) > 0: frequencies = [freq * 0.695039 for freq in frequencies] # kB = 0.695039 cm^-1/K unscaled_frequencies = frequencies - vibration = HarmonicOscillator(frequencies=(frequencies,"cm^-1")) + vibration = HarmonicOscillator(frequencies=(frequencies, "cm^-1")) modes.append(vibration) # Read ground-state energy @@ -248,11 +262,10 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym # Close file when finished f.close() - - return Conformer(E0=(E0*0.001,"kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, + return Conformer(E0=(E0 * 0.001, "kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers), unscaled_frequencies - def loadEnergy(self,frequencyScaleFactor=1.): + def loadEnergy(self, frequencyScaleFactor=1.): """ Load the energy in J/mol from a Gaussian log file. The file is checked for a complete basis set extrapolation; if found, that value is @@ -261,7 +274,9 @@ def loadEnergy(self,frequencyScaleFactor=1.): CBS-QB3 value. """ - E0 = None; E0_cbs = None; scaledZPE = None + E0 = None + E0_cbs = None + scaledZPE = None f = open(self.path, 'r') line = f.readline() @@ -273,13 +288,13 @@ def loadEnergy(self,frequencyScaleFactor=1.): E0_cbs = float(line.split()[3]) * constants.E_h * constants.Na elif 'G3(0 K)' in line: E0_cbs = float(line.split()[2]) * constants.E_h * constants.Na - + # Read the ZPE from the "E(ZPE)=" line, as this is the scaled version. # Gaussian defines the following as # E (0 K) = Elec + E(ZPE), # The ZPE is the scaled ZPE given by E(ZPE) in the log file, # hence to get the correct Elec from E (0 K) we need to subtract the scaled ZPE - + elif 'E(ZPE)' in line: scaledZPE = float(line.split()[1]) * constants.E_h * constants.Na elif '\\ZeroPoint=' in line: @@ -292,15 +307,16 @@ def loadEnergy(self,frequencyScaleFactor=1.): # Close file when finished f.close() - + if E0_cbs is not None: if scaledZPE is None: raise Exception('Unable to find zero-point energy in Gaussian log file.') return E0_cbs - scaledZPE elif E0 is not None: return E0 - else: raise Exception('Unable to find energy in Gaussian log file.') - + else: + raise Exception('Unable to find energy in Gaussian log file.') + def loadZeroPointEnergy(self): """ Load the unscaled zero-point energy in J/mol from a Gaussian log file. @@ -327,7 +343,7 @@ def loadZeroPointEnergy(self): # Close file when finished f.close() - + if ZPE is not None: return ZPE else: @@ -340,7 +356,7 @@ def loadScanEnergies(self): """ optfreq = False - rigidScan=False + rigidScan = False # The array of potentials at each scan angle Vlist = [] @@ -353,15 +369,15 @@ def loadScanEnergies(self): # If the job contains a "freq" then we want to ignore the last energy if ' freq ' in line: optfreq = True - #if # scan is keyword instead of # opt, then this is a rigid scan job - #and parsing the energies is done a little differently + # if # scan is keyword instead of # opt, then this is a rigid scan job + # and parsing the energies is done a little differently if '# scan' in line: - rigidScan=True + rigidScan = True # The lines containing "SCF Done" give the energy at each # iteration (even the intermediate ones) if 'SCF Done:' in line: E = float(line.split()[4]) - #rigid scans will only not optimize, so just append every time it finds an energy. + # rigid scans will only not optimize, so just append every time it finds an energy. if rigidScan: Vlist.append(E) # We want to keep the values of E that come most recently before @@ -372,26 +388,28 @@ def loadScanEnergies(self): line = f.readline() # Close file when finished f.close() - - #give warning in case this assumption is not true - if rigidScan==True: + + # give warning in case this assumption is not true + if rigidScan: print ' Assuming', os.path.basename(self.path), 'is the output from a rigid scan...' - + Vlist = numpy.array(Vlist, numpy.float64) - # check to see if the scanlog indicates that a one of your reacting species may not be the lowest energy conformer + # check to see if the scanlog indicates that a one of your reacting species may not be + # the lowest energy conformer check_conformer_energy(Vlist, self.path) - + # Adjust energies to be relative to minimum energy conformer - # Also convert units from Hartree/particle to kJ/mol + # Also convert units from Hartree/particle to J/mol Vlist -= numpy.min(Vlist) Vlist *= constants.E_h * constants.Na - if optfreq: Vlist = Vlist[:-1] + if optfreq: + Vlist = Vlist[:-1] # Determine the set of dihedral angles corresponding to the loaded energies # This assumes that you start at 0.0, finish at 360.0, and take # constant step sizes in between - angle = numpy.arange(0.0, 2*math.pi+0.00001, 2*math.pi/(len(Vlist)-1), numpy.float64) + angle = numpy.arange(0.0, 2 * math.pi + 0.00001, 2 * math.pi / (len(Vlist) - 1), numpy.float64) return Vlist, angle @@ -411,7 +429,7 @@ def loadNegativeFrequency(self): line = f.readline() # Close file when finished f.close() - + frequencies = [float(freq) for freq in frequencies] frequencies.sort() frequency = [freq for freq in frequencies if freq < 0][0] diff --git a/arkane/gaussianTest.py b/arkane/gaussianTest.py index cf33f07dcb..2939fc3a6c 100644 --- a/arkane/gaussianTest.py +++ b/arkane/gaussianTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -37,6 +37,8 @@ from external.wip import work_in_progress from arkane.gaussian import GaussianLog +from arkane.statmech import determine_qm_software + ################################################################################ @@ -46,6 +48,7 @@ class GaussianTest(unittest.TestCase): Contains unit tests for the chempy.io.gaussian module, used for reading and writing Gaussian files. """ + @work_in_progress def testLoadEthyleneFromGaussianLog_CBSQB3(self): """ @@ -53,18 +56,18 @@ def testLoadEthyleneFromGaussianLog_CBSQB3(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__),'data','ethylene.log')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) + log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene.log')) + conformer, unscaled_frequencies = log.loadConformer() E0 = log.loadEnergy() - - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0) - - trans = [mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)][0] - rot = [mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)][0] - vib = [mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)][0] + + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) + + trans = [mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)][0] + rot = [mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)][0] + vib = [mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)][0] Tlist = numpy.array([298.15], numpy.float64) self.assertAlmostEqual(trans.getPartitionFunction(Tlist), 5.83338e6, delta=1e1) self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 2.59622e3, delta=1e-2) @@ -80,23 +83,23 @@ def testLoadOxygenFromGaussianLog(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__),'data','oxygen.log')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) + log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'oxygen.log')) + conformer, unscaled_frequencies = log.loadConformer() E0 = log.loadEnergy() - - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,LinearRotor)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0) - - trans = [mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)][0] - rot = [mode for mode in conformer.modes if isinstance(mode,LinearRotor)][0] - vib = [mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)][0] + + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, LinearRotor)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) + + trans = [mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)][0] + rot = [mode for mode in conformer.modes if isinstance(mode, LinearRotor)][0] + vib = [mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)][0] Tlist = numpy.array([298.15], numpy.float64) self.assertAlmostEqual(trans.getPartitionFunction(Tlist), 7.11169e6, delta=1e1) self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 7.13316e1, delta=1e-4) self.assertAlmostEqual(vib.getPartitionFunction(Tlist), 1.00037e0, delta=1e-4) - + self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -150.3784877, 4) self.assertEqual(conformer.spinMultiplicity, 3) self.assertEqual(conformer.opticalIsomers, 1) @@ -108,20 +111,20 @@ def testLoadEthyleneFromGaussianLog_G3(self): molecular degrees of freedom can be properly read. """ - log = GaussianLog(os.path.join(os.path.dirname(__file__),'data','ethylene_G3.log')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) + log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_G3.log')) + conformer, unscaled_frequencies = log.loadConformer() E0 = log.loadEnergy() - - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0) - - trans = [mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)][0] - rot = [mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)][0] - vib = [mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)][0] + + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) + + trans = [mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)][0] + rot = [mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)][0] + vib = [mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)][0] Tlist = numpy.array([298.15], numpy.float64) - + self.assertAlmostEqual(trans.getPartitionFunction(Tlist), 5.83338e6, delta=1e1) self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 2.53410e3, delta=1e-2) self.assertAlmostEqual(vib.getPartitionFunction(Tlist), 1.0304e0, delta=1e-4) @@ -130,5 +133,33 @@ def testLoadEthyleneFromGaussianLog_G3(self): self.assertEqual(conformer.spinMultiplicity, 1) self.assertEqual(conformer.opticalIsomers, 1) + def testLoadSymmetryAndOptics(self): + """ + Uses a Gaussian03 log file for oxygen (O2) to test that its + molecular degrees of freedom can be properly read. + """ + + log = GaussianLog(os.path.join(os.path.dirname(__file__), 'data', 'oxygen.log')) + optical, symmetry = log.get_optical_isomers_and_symmetry_number() + self.assertEqual(optical, 1) + self.assertEqual(symmetry, 2) + + conf = log.loadConformer()[0] + self.assertEqual(conf.opticalIsomers, 1) + found_rotor = False + for mode in conf.modes: + if isinstance(mode, LinearRotor): + self.assertEqual(mode.symmetry, 2) + found_rotor = True + self.assertTrue(found_rotor) + + def testDetermineQMSoftware(self): + """ + Ensures that determine_qm_software returns a GaussianLog object + """ + log = determine_qm_software(os.path.join(os.path.dirname(__file__), 'data', 'oxygen.log')) + self.assertIsInstance(log, GaussianLog) + + if __name__ == '__main__': - unittest.main( testRunner = unittest.TextTestRunner(verbosity=2) ) + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/input.py b/arkane/input.py index 3ffb802369..217ce33eec 100644 --- a/arkane/input.py +++ b/arkane/input.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -64,7 +64,7 @@ from rmgpy.kinetics.model import PDepKineticsModel, TunnelingModel from rmgpy.pdep.configuration import Configuration -from rmgpy.pdep.network import Network +from rmgpy.pdep.network import Network from rmgpy.pdep.collision import SingleExponentialDown from rmgpy.molecule import Molecule @@ -76,6 +76,7 @@ from arkane.thermo import ThermoJob from arkane.pdep import PressureDependenceJob from arkane.explorer import ExplorerJob +from arkane.common import is_pdep ################################################################################ @@ -85,18 +86,13 @@ networkDict = {} jobList = [] + ################################################################################ -def database( - thermoLibraries = None, - transportLibraries = None, - reactionLibraries = None, - frequenciesLibraries = None, - kineticsFamilies = 'default', - kineticsDepositories = 'default', - kineticsEstimator = 'rate rules', - ): +def database(thermoLibraries=None, transportLibraries=None, reactionLibraries=None, frequenciesLibraries=None, + kineticsFamilies='default', kineticsDepositories='default', kineticsEstimator='rate rules'): + """Load the RMG database""" if isinstance(thermoLibraries, str): thermoLibraries = [thermoLibraries] if isinstance(transportLibraries, str): @@ -105,43 +101,46 @@ def database( reactionLibraries = [reactionLibraries] if isinstance(frequenciesLibraries, str): frequenciesLibraries = [frequenciesLibraries] - + databaseDirectory = settings['database.directory'] thermoLibraries = thermoLibraries or [] transportLibraries = transportLibraries reactionLibraries = reactionLibraries or [] kineticsEstimator = kineticsEstimator - + if kineticsDepositories == 'default': kineticsDepositories = ['training'] elif kineticsDepositories == 'all': kineticsDepositories = None else: - if not isinstance(kineticsDepositories,list): - raise InputError("kineticsDepositories should be either 'default', 'all', or a list of names eg. ['training','PrIMe'].") + if not isinstance(kineticsDepositories, list): + raise InputError( + "kineticsDepositories should be either 'default', 'all', or a list of names eg. ['training','PrIMe'].") kineticsDepositories = kineticsDepositories if kineticsFamilies in ('default', 'all', 'none'): kineticsFamilies = kineticsFamilies else: - if not isinstance(kineticsFamilies,list): - raise InputError("kineticsFamilies should be either 'default', 'all', 'none', or a list of names eg. ['H_Abstraction','R_Recombination'] or ['!Intra_Disproportionation'].") + if not isinstance(kineticsFamilies, list): + raise InputError( + "kineticsFamilies should be either 'default', 'all', 'none', or a list of names eg. " + "['H_Abstraction','R_Recombination'] or ['!Intra_Disproportionation'].") kineticsFamilies = kineticsFamilies database = getDB() or RMGDatabase() database.load( - path = databaseDirectory, - thermoLibraries = thermoLibraries, - transportLibraries = transportLibraries, - reactionLibraries = reactionLibraries, - seedMechanisms = [], - kineticsFamilies = kineticsFamilies, - kineticsDepositories = kineticsDepositories, - depository = False, # Don't bother loading the depository information, as we don't use it - ) - - for family in database.kinetics.families.values(): #load training + path=databaseDirectory, + thermoLibraries=thermoLibraries, + transportLibraries=transportLibraries, + reactionLibraries=reactionLibraries, + seedMechanisms=[], + kineticsFamilies=kineticsFamilies, + kineticsDepositories=kineticsDepositories, + depository=False, # Don't bother loading the depository information, as we don't use it + ) + + for family in database.kinetics.families.values(): # load training family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo) for family in database.kinetics.families.values(): @@ -149,11 +148,12 @@ def database( def species(label, *args, **kwargs): + """Load a species from an input file""" global speciesDict, jobList if label in speciesDict: raise ValueError('Multiple occurrences of species with label {0!r}.'.format(label)) logging.info('Loading species {0}...'.format(label)) - + spec = Species(label=label) speciesDict[label] = spec @@ -168,7 +168,7 @@ def species(label, *args, **kwargs): raise InputError('species {0} can only have two non-keyword argument ' 'which should be the species label and the ' 'path to a quantum file.'.format(spec.label)) - + if len(kwargs) > 0: # The species parameters are given explicitly structure = None @@ -204,16 +204,23 @@ def species(label, *args, **kwargs): reactive = value else: raise TypeError('species() got an unexpected keyword argument {0!r}.'.format(key)) - + if structure: spec.molecule = [structure] spec.conformer = Conformer(E0=E0, modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers) - spec.molecularWeight = molecularWeight + if molecularWeight is not None: + spec.molecularWeight = molecularWeight + elif spec.molecularWeight is None and is_pdep(jobList): + # If a structure was given, simply calling spec.molecularWeight will calculate the molecular weight + # If one of the jobs is pdep and no molecular weight is given or calculated, raise an error + raise ValueError("No molecularWeight was entered for species {0}. Since a structure wasn't given" + " as well, the molecularWeight, which is important for pressure dependent jobs," + " cannot be reconstructed.".format(spec.label)) spec.transportData = collisionModel spec.energyTransferModel = energyTransferModel spec.thermo = thermo spec.reactive = reactive - + if spec.reactive and path is None and spec.thermo is None and spec.conformer.E0 is None: if not spec.molecule: raise InputError('Neither thermo, E0, species file path, nor structure specified, cannot estimate' @@ -248,19 +255,20 @@ def species(label, *args, **kwargs): def transitionState(label, *args, **kwargs): + """Load a transition state from an input file""" global transitionStateDict if label in transitionStateDict: raise ValueError('Multiple occurrences of transition state with label {0!r}.'.format(label)) logging.info('Loading transition state {0}...'.format(label)) ts = TransitionState(label=label) transitionStateDict[label] = ts - + if len(args) == 1 and len(kwargs) == 0: # The argument is a path to a conformer input file path = args[0] job = StatMechJob(species=ts, path=path) jobList.append(job) - + elif len(args) == 0: # The species parameters are given explicitly E0 = None @@ -281,22 +289,23 @@ def transitionState(label, *args, **kwargs): frequency = value else: raise TypeError('transitionState() got an unexpected keyword argument {0!r}.'.format(key)) - - ts.conformer = Conformer(E0=E0, modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers) + + ts.conformer = Conformer(E0=E0, modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers) ts.frequency = frequency else: if len(args) == 0 and len(kwargs) == 0: - raise InputError('The transitionState needs to reference a quantum job file or contain kinetic information.') + raise InputError( + 'The transitionState needs to reference a quantum job file or contain kinetic information.') raise InputError('The transitionState can only link a quantum job or directly input information, not both.') return ts def reaction(label, reactants, products, transitionState=None, kinetics=None, tunneling=''): + """Load a reaction from an input file""" global reactionDict, speciesDict, transitionStateDict - #label = 'reaction'+transitionState if label in reactionDict: - label = label+transitionState + label = label + transitionState if label in reactionDict: raise ValueError('Multiple occurrences of reaction with label {0!r}.'.format(label)) logging.info('Loading reaction {0}...'.format(label)) @@ -312,59 +321,65 @@ def reaction(label, reactants, products, transitionState=None, kinetics=None, tu transitionState.tunneling = None elif transitionState and not isinstance(tunneling, TunnelingModel): raise ValueError('Unknown tunneling model {0!r}.'.format(tunneling)) - rxn = Reaction(label=label, reactants=reactants, products=products, transitionState=transitionState, kinetics=kinetics) - + rxn = Reaction(label=label, reactants=reactants, products=products, transitionState=transitionState, + kinetics=kinetics) + if rxn.transitionState is None and rxn.kinetics is None: logging.info('estimating rate of reaction {0} using RMG-database') - if not all([m.molecule != [] for m in rxn.reactants+rxn.products]): - raise ValueError('chemical structures of reactants and products not available for RMG estimation of reaction {0}'.format(label)) - for spc in rxn.reactants+rxn.products: + if not all([m.molecule != [] for m in rxn.reactants + rxn.products]): + raise ValueError('chemical structures of reactants and products not available for RMG estimation of ' + 'reaction {0}'.format(label)) + for spc in rxn.reactants + rxn.products: print spc.label print spc.molecule db = getDB('kinetics') - rxns = db.generate_reactions_from_libraries(reactants=rxn.reactants,products=rxn.products) + rxns = db.generate_reactions_from_libraries(reactants=rxn.reactants, products=rxn.products) rxns = [r for r in rxns if r.elementary_high_p] - - if rxns != []: + + if rxns: for r in rxns: if isinstance(rxn.kinetics, PDepKineticsModel): boo = rxn.generate_high_p_limit_kinetics() if boo: rxn = r break - + if rxns == [] or not boo: - logging.info('No library reactions tagged with elementary_high_p found for reaction {0}, generating reactions from RMG families'.format(label)) - rxn = list(db.generate_reactions_from_families(reactants=rxn.reactants,products=rxn.products)) + logging.info('No library reactions tagged with elementary_high_p found for reaction {0}, generating ' + 'reactions from RMG families'.format(label)) + rxn = list(db.generate_reactions_from_families(reactants=rxn.reactants, products=rxn.products)) model = CoreEdgeReactionModel() model.verboseComments = True for r in rxn: model.applyKineticsToReaction(r) - - if isinstance(rxn,Reaction): + + if isinstance(rxn, Reaction): reactionDict[label] = rxn else: for i in xrange(len(rxn)): - reactionDict[label+str(i)] = rxn[i] - + reactionDict[label + str(i)] = rxn[i] + return rxn def network(label, isomers=None, reactants=None, products=None, pathReactions=None, bathGas=None): + """Load a network from an input file""" global networkDict, speciesDict, reactionDict logging.info('Loading network {0}...'.format(label)) - isomers0 = isomers or []; isomers = [] + isomers0 = isomers or [] + isomers = [] for isomer in isomers0: - if isinstance(isomer, (list,tuple)): + if isinstance(isomer, (list, tuple)): raise ValueError('Only one species can be present in a unimolecular isomer.') isomers.append(speciesDict[isomer]) - - reactants0 = reactants or []; reactants = [] + + reactants0 = reactants or [] + reactants = [] for reactant in reactants0: - if not isinstance(reactant, (list,tuple)): + if not isinstance(reactant, (list, tuple)): reactant = [reactant] reactants.append(sorted([speciesDict[spec] for spec in reactant])) - + if pathReactions is None: # Only add reactions that match reactants and/or isomers pathReactions = [] @@ -373,17 +388,20 @@ def network(label, isomers=None, reactants=None, products=None, pathReactions=No # this reaction is not pressure dependent continue reactant_is_isomer = len(rxn.reactants) == 1 and rxn.reactants[0] in isomers - product_is_isomer = len(rxn.products) == 1 and rxn.products[0] in isomers - reactant_is_reactant = any([frozenset(rxn.reactants) == frozenset(reactant_pair) for reactant_pair in reactants]) - product_is_reactant = any([frozenset(rxn.products ) == frozenset(reactant_pair) for reactant_pair in reactants]) + product_is_isomer = len(rxn.products) == 1 and rxn.products[0] in isomers + reactant_is_reactant = any( + [frozenset(rxn.reactants) == frozenset(reactant_pair) for reactant_pair in reactants]) + product_is_reactant = any( + [frozenset(rxn.products) == frozenset(reactant_pair) for reactant_pair in reactants]) if reactant_is_isomer or reactant_is_reactant or product_is_isomer or product_is_reactant: pathReactions.append(rxn) logging.debug('Path reactions {} were found for network {}'.format([rxn.label for rxn in pathReactions], label)) else: - pathReactions0 = pathReactions; pathReactions = [] + pathReactions0 = pathReactions + pathReactions = [] for rxn in pathReactions0: pathReactions.append(reactionDict[rxn]) - + if products is None: # Figure out which configurations are isomers, reactant channels, and product channels products = [] @@ -406,32 +424,35 @@ def network(label, isomers=None, reactants=None, products=None, pathReactions=No elif len(rxn.products) > 1 and rxn.products not in reactants and rxn.products not in products: products.append(rxn.products) else: - products0 = products or []; products = [] + products0 = products or [] + products = [] for product in products0: - if not isinstance(product, (list,tuple)): + if not isinstance(product, (list, tuple)): product = [product] products.append(sorted([speciesDict[spec] for spec in product])) isomers = [Configuration(species) for species in isomers] reactants = [Configuration(*species) for species in reactants] products = [Configuration(*species) for species in products] - - bathGas0 = bathGas or {}; bathGas = {} + + bathGas0 = bathGas or {} + bathGas = {} for spec, fraction in bathGas0.items(): bathGas[speciesDict[spec]] = fraction - + network = Network( - label = label, - isomers = isomers, - reactants = reactants, - products = products, - pathReactions = pathReactions, - bathGas = bathGas, + label=label, + isomers=isomers, + reactants=reactants, + products=products, + pathReactions=pathReactions, + bathGas=bathGas, ) networkDict[label] = network def kinetics(label, Tmin=None, Tmax=None, Tlist=None, Tcount=0, sensitivity_conditions=None): + """Generate a kinetics job""" global jobList, reactionDict try: rxn = reactionDict[label] @@ -443,6 +464,7 @@ def kinetics(label, Tmin=None, Tmax=None, Tlist=None, Tcount=0, sensitivity_cond def statmech(label): + """Generate a statmech job""" global jobList, speciesDict, transitionStateDict if label in speciesDict or label in transitionStateDict: for job in jobList: @@ -455,6 +477,7 @@ def statmech(label): def thermo(label, thermoClass): + """Generate a thermo job""" global jobList, speciesDict try: spec = speciesDict[label] @@ -464,64 +487,64 @@ def thermo(label, thermoClass): jobList.append(job) -def pressureDependence(label, - Tmin=None, Tmax=None, Tcount=0, Tlist=None, - Pmin=None, Pmax=None, Pcount=0, Plist=None, - maximumGrainSize=None, minimumGrainCount=0, - method=None, interpolationModel=None, - activeKRotor=True, activeJRotor=True, rmgmode=False, - sensitivity_conditions=None): +def pressureDependence(label, Tmin=None, Tmax=None, Tcount=0, Tlist=None, Pmin=None, Pmax=None, Pcount=0, Plist=None, + maximumGrainSize=None, minimumGrainCount=0, method=None, interpolationModel=None, + activeKRotor=True, activeJRotor=True, rmgmode=False, sensitivity_conditions=None): + """Generate a pressure dependent job""" global jobList, networkDict - + if isinstance(interpolationModel, str): interpolationModel = (interpolationModel,) - + nwk = None if label in networkDict.keys(): nwk = networkDict[label] - - job = PressureDependenceJob(network = nwk, - Tmin=Tmin, Tmax=Tmax, Tcount=Tcount, Tlist=Tlist, - Pmin=Pmin, Pmax=Pmax, Pcount=Pcount, Plist=Plist, - maximumGrainSize=maximumGrainSize, minimumGrainCount=minimumGrainCount, - method=method, interpolationModel=interpolationModel, - activeKRotor=activeKRotor, activeJRotor=activeJRotor, - rmgmode=rmgmode, sensitivity_conditions=sensitivity_conditions) + + job = PressureDependenceJob(network=nwk, Tmin=Tmin, Tmax=Tmax, Tcount=Tcount, Tlist=Tlist, + Pmin=Pmin, Pmax=Pmax, Pcount=Pcount, Plist=Plist, + maximumGrainSize=maximumGrainSize, minimumGrainCount=minimumGrainCount, + method=method, interpolationModel=interpolationModel, + activeKRotor=activeKRotor, activeJRotor=activeJRotor, + rmgmode=rmgmode, sensitivity_conditions=sensitivity_conditions) jobList.append(job) -def explorer(source, explore_tol=(0.01,'s^-1'), energy_tol=np.inf, flux_tol=0.0, bathGas=None, maximumRadicalElectrons=np.inf): - global jobList,speciesDict +def explorer(source, explore_tol=0.01, energy_tol=np.inf, flux_tol=0.0, bathGas=None, maximumRadicalElectrons=np.inf): + """Generate an explorer job""" + global jobList, speciesDict for job in jobList: if isinstance(job, PressureDependenceJob): pdepjob = job break else: raise InputError('the explorer block must occur after the pressureDependence block') - + source = [speciesDict[name] for name in source] - - explore_tol = Quantity(explore_tol) - + if bathGas: - bathGas0 = bathGas or {}; bathGas = {} + bathGas0 = bathGas or {} + bathGas = {} for spec, fraction in bathGas0.items(): bathGas[speciesDict[spec]] = fraction - - job = ExplorerJob(source=source,pdepjob=pdepjob,explore_tol=explore_tol.value_si, - energy_tol=energy_tol,flux_tol=flux_tol,bathGas=bathGas, maximumRadicalElectrons=maximumRadicalElectrons) + + job = ExplorerJob(source=source, pdepjob=pdepjob, explore_tol=explore_tol, + energy_tol=energy_tol, flux_tol=flux_tol, bathGas=bathGas, + maximumRadicalElectrons=maximumRadicalElectrons) jobList.append(job) def SMILES(smiles): + """Make a Molecule object from SMILES""" return Molecule().fromSMILES(smiles) def adjacencyList(adj): + """Make a Molecule object from an adjacency list""" return Molecule().fromAdjacencyList(adj) def InChI(inchi): + """Make a Molecule object from InChI""" return Molecule().fromInChI(inchi) @@ -532,7 +555,7 @@ def loadNecessaryDatabases(): from rmgpy.data.statmech import StatmechDatabase from rmgpy.data.transport import TransportDatabase - #only load if they are not there already. + # only load if they are not there already. try: getDB('transport') getDB('statmech') @@ -540,10 +563,11 @@ def loadNecessaryDatabases(): logging.info("Databases not found. Making databases") db = RMGDatabase() db.statmech = StatmechDatabase() - db.statmech.load(os.path.join(settings['database.directory'],'statmech')) + db.statmech.load(os.path.join(settings['database.directory'], 'statmech')) db.transport = TransportDatabase() - db.transport.load(os.path.join(settings['database.directory'],'transport')) + db.transport.load(os.path.join(settings['database.directory'], 'transport')) + ################################################################################ @@ -554,15 +578,15 @@ def loadInputFile(path): the jobs defined in that file. """ global speciesDict, transitionStateDict, reactionDict, networkDict, jobList - + # Clear module-level variables speciesDict = {} transitionStateDict = {} reactionDict = {} networkDict = {} jobList = [] - - global_context = { '__builtins__': None } + + global_context = {'__builtins__': None} local_context = { '__builtins__': None, 'True': True, @@ -581,7 +605,7 @@ def loadInputFile(path): 'SphericalTopRotor': SphericalTopRotor, 'HarmonicOscillator': HarmonicOscillator, 'HinderedRotor': HinderedRotor, - 'FreeRotor':FreeRotor, + 'FreeRotor': FreeRotor, # Thermo 'ThermoData': ThermoData, 'Wilhoit': Wilhoit, @@ -598,7 +622,7 @@ def loadInputFile(path): 'statmech': statmech, 'thermo': thermo, 'pressureDependence': pressureDependence, - 'explorer':explorer, + 'explorer': explorer, # Miscellaneous 'SMILES': SMILES, 'adjacencyList': adjacencyList, @@ -610,34 +634,73 @@ def loadInputFile(path): with open(path, 'r') as f: try: exec f in global_context, local_context - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError): logging.error('The input file {0!r} was invalid:'.format(path)) raise - modelChemistry = local_context.get('modelChemistry', '') - if 'frequencyScaleFactor' not in local_context: - logging.debug('Assigning a frequencyScaleFactor according to the modelChemistry...') - frequencyScaleFactor = assign_frequency_scale_factor(modelChemistry) + model_chemistry = local_context.get('modelChemistry', '').lower() + sp_level, freq_level = process_model_chemistry(model_chemistry) + + author = local_context.get('author', '') + if 'frequencyScaleFactor' in local_context: + frequency_scale_factor = local_context.get('frequencyScaleFactor') else: - frequencyScaleFactor = local_context.get('frequencyScaleFactor') - useHinderedRotors = local_context.get('useHinderedRotors', True) - useAtomCorrections = local_context.get('useAtomCorrections', True) - useBondCorrections = local_context.get('useBondCorrections', False) - atomEnergies = local_context.get('atomEnergies', None) - + logging.debug('Tying to assign a frequencyScaleFactor according to the frequency ' + 'level of theory {0}'.format(freq_level)) + frequency_scale_factor = assign_frequency_scale_factor(freq_level) + use_hindered_rotors = local_context.get('useHinderedRotors', True) + use_atom_corrections = local_context.get('useAtomCorrections', True) + use_bond_corrections = local_context.get('useBondCorrections', False) + atom_energies = local_context.get('atomEnergies', None) + directory = os.path.dirname(path) - + for rxn in reactionDict.values(): rxn.elementary_high_p = True - + for job in jobList: if isinstance(job, StatMechJob): job.path = os.path.join(directory, job.path) - job.modelChemistry = modelChemistry.lower() - job.frequencyScaleFactor = frequencyScaleFactor - job.includeHinderedRotors = useHinderedRotors - job.applyAtomEnergyCorrections = useAtomCorrections - job.applyBondEnergyCorrections = useBondCorrections - job.atomEnergies = atomEnergies - + job.modelChemistry = sp_level + job.frequencyScaleFactor = frequency_scale_factor + job.includeHinderedRotors = use_hindered_rotors + job.applyAtomEnergyCorrections = use_atom_corrections + job.applyBondEnergyCorrections = use_bond_corrections + job.atomEnergies = atom_energies + if isinstance(job, ThermoJob): + job.arkane_species.author = author + job.arkane_species.level_of_theory = model_chemistry + job.arkane_species.frequency_scale_factor = frequency_scale_factor + job.arkane_species.use_hindered_rotors = use_hindered_rotors + job.arkane_species.use_bond_corrections = use_bond_corrections + if atom_energies is not None: + job.arkane_species.atom_energies = atom_energies + return jobList, reactionDict, speciesDict, transitionStateDict, networkDict + + +def process_model_chemistry(model_chemistry): + """Process the model chemistry string representation + + Args: + model_chemistry (str, unicode): A representation of the model chemistry in an sp//freq format + e.g., 'CCSD(T)-F12a/aug-cc-pVTZ//B3LYP/6-311++G(3df,3pd)', + or a composite method, e.g. 'CBS-QB3'. + + Returns: + str, unicode: The single point energy level of theory + str, unicode: The frequency level of theory + """ + if model_chemistry.count('//') > 1: + raise InputError('The model chemistry seems wrong. It should either be a composite method (like CBS-QB3) ' + 'or of the form sp//geometry, e.g., CCSD(T)-F12a/aug-cc-pVTZ//B3LYP/6-311++G(3df,3pd), ' + 'and should not contain more than one appearance of "//".\n' + 'Got: {0}'.format(model_chemistry)) + elif '//' in model_chemistry: + # assume this is an sp//freq format, split + sp_level, freq_level = model_chemistry.split('//') + else: + # assume the sp and freq levels are the same, assign the model chemistry to both + # (this could also be a composite method, and we'll expect the same behavior) + sp_level = freq_level = model_chemistry + return sp_level, freq_level diff --git a/arkane/inputTest.py b/arkane/inputTest.py new file mode 100644 index 0000000000..7ab19005af --- /dev/null +++ b/arkane/inputTest.py @@ -0,0 +1,222 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +Unit tests for the input module of Arkane +""" + +import unittest +import os + +import rmgpy +from rmgpy.pdep.collision import SingleExponentialDown +from rmgpy.transport import TransportData +from rmgpy.statmech.vibration import HarmonicOscillator +from rmgpy.statmech.translation import IdealGasTranslation +from rmgpy.statmech.rotation import NonlinearRotor +from rmgpy.kinetics.tunneling import Eckart +from rmgpy.exceptions import InputError + +from arkane.input import species, transitionState, reaction, SMILES, loadInputFile, process_model_chemistry + +################################################################################ + + +class InputTest(unittest.TestCase): + """ + Contains unit tests for the Arkane input module + """ + + def test_species(self): + """ + Test loading a species from input file-like kew word arguments + """ + label0 = 'CH2O' + kwargs = {'E0': (28.69, 'kcal/mol'), + 'structure': SMILES('C=O'), + 'collisionModel': TransportData(sigma=(3.69e-10, 'm'), epsilon=(4.0, 'kJ/mol')), + 'energyTransferModel': SingleExponentialDown(alpha0=(0.956, 'kJ/mol'), T0=(300, 'K'), n=0.95), + 'spinMultiplicity': 1, + 'opticalIsomers': 1, + 'modes': [HarmonicOscillator(frequencies=([1180, 1261, 1529, 1764, 2931, 2999], 'cm^-1')), + NonlinearRotor(rotationalConstant=([1.15498821005263, 1.3156969584727, 9.45570474524524], + "cm^-1"), symmetry=2, quantum=False), + IdealGasTranslation(mass=(30.0106, "g/mol")), + ]} + + spc0 = species(label0, **kwargs) + self.assertEqual(spc0.label, 'CH2O') + self.assertEqual(spc0.SMILES, 'C=O') + self.assertAlmostEqual(spc0.conformer.E0.value_si, 120038.96) + self.assertEqual(spc0.conformer.spinMultiplicity, 1) + self.assertEqual(spc0.conformer.opticalIsomers, 1) + self.assertEqual(len(spc0.conformer.modes), 3) + self.assertIsInstance(spc0.transportData, TransportData) + self.assertIsInstance(spc0.energyTransferModel, SingleExponentialDown) + + def test_transitionState(self): + """ + Test loading a transition state from input file-like kew word arguments + """ + label0 = 'TS1' + kwargs = {'E0': (39.95, 'kcal/mol'), + 'spinMultiplicity': 2, + 'opticalIsomers': 1, + 'frequency': (-1934, 'cm^-1'), + 'modes': [HarmonicOscillator(frequencies=([792, 987, 1136, 1142, 1482, 2441, 3096, 3183], 'cm^-1')), + NonlinearRotor(rotationalConstant=([0.928, 0.962, 5.807], "cm^-1"), symmetry=1, + quantum=False), + IdealGasTranslation(mass=(31.01843, "g/mol"))]} + + ts0 = transitionState(label0, **kwargs) + self.assertEqual(ts0.label, 'TS1') + self.assertAlmostEqual(ts0.conformer.E0.value_si, 167150.8) + self.assertEqual(ts0.conformer.spinMultiplicity, 2) + self.assertEqual(ts0.conformer.opticalIsomers, 1) + self.assertEqual(ts0.frequency.value_si, -1934.0) + self.assertEqual(len(ts0.conformer.modes), 3) + + def test_reaction(self): + """ + Test loading a reaction from input file-like kew word arguments + """ + + species( + label='methoxy', + structure=SMILES('C[O]'), + E0=(9.44, 'kcal/mol'), + modes=[ + HarmonicOscillator(frequencies=([758, 960, 1106, 1393, 1403, 1518, 2940, 3019, 3065], 'cm^-1')), + NonlinearRotor(rotationalConstant=([0.916, 0.921, 5.251], "cm^-1"), symmetry=3, quantum=False), + IdealGasTranslation(mass=(31.01843, "g/mol"))], + spinMultiplicity=2, + opticalIsomers=1, + molecularWeight=(31.01843, 'amu'), + collisionModel=TransportData(sigma=(3.69e-10, 'm'), epsilon=(4.0, 'kJ/mol')), + energyTransferModel=SingleExponentialDown(alpha0=(0.956, 'kJ/mol'), T0=(300, 'K'), n=0.95)) + + species( + label='formaldehyde', + E0=(28.69, 'kcal/mol'), + molecularWeight=(30.0106, "g/mol"), + collisionModel=TransportData(sigma=(3.69e-10, 'm'), epsilon=(4.0, 'kJ/mol')), + energyTransferModel=SingleExponentialDown(alpha0=(0.956, 'kJ/mol'), T0=(300, 'K'), n=0.95), + spinMultiplicity=1, + opticalIsomers=1, + modes=[HarmonicOscillator(frequencies=([1180, 1261, 1529, 1764, 2931, 2999], 'cm^-1')), + NonlinearRotor(rotationalConstant=([1.15498821005263, 1.3156969584727, 9.45570474524524], "cm^-1"), + symmetry=2, quantum=False), + IdealGasTranslation(mass=(30.0106, "g/mol"))]) + + species( + label='H', + E0=(0.000, 'kcal/mol'), + molecularWeight=(1.00783, "g/mol"), + collisionModel=TransportData(sigma=(3.69e-10, 'm'), epsilon=(4.0, 'kJ/mol')), + energyTransferModel=SingleExponentialDown(alpha0=(0.956, 'kJ/mol'), T0=(300, 'K'), n=0.95), + modes=[IdealGasTranslation(mass=(1.00783, "g/mol"))], + spinMultiplicity=2, + opticalIsomers=1) + + transitionState( + label='TS3', + E0=(34.1, 'kcal/mol'), + spinMultiplicity=2, + opticalIsomers=1, + frequency=(-967, 'cm^-1'), + modes=[HarmonicOscillator(frequencies=([466, 581, 1169, 1242, 1499, 1659, 2933, 3000], 'cm^-1')), + NonlinearRotor(rotationalConstant=([0.970, 1.029, 3.717], "cm^-1"), symmetry=1, quantum=False), + IdealGasTranslation(mass=(31.01843, "g/mol"))]) + + reactants = ['formaldehyde', 'H'] + products = ['methoxy'] + tunneling = 'Eckart' + + rxn = reaction('CH2O+H=Methoxy', reactants, products, 'TS3', tunneling=tunneling) + self.assertEqual(rxn.label, 'CH2O+H=Methoxy') + self.assertEqual(len(rxn.reactants), 2) + self.assertEqual(len(rxn.products), 1) + self.assertAlmostEqual(rxn.reactants[0].conformer.E0.value_si, 120038.96) + self.assertAlmostEqual(rxn.reactants[1].conformer.E0.value_si, 0) + self.assertAlmostEqual(rxn.products[0].conformer.E0.value_si, 39496.96) + self.assertAlmostEqual(rxn.transitionState.conformer.E0.value_si, 142674.4) + self.assertAlmostEqual(rxn.transitionState.frequency.value_si, -967.0) + self.assertIsInstance(rxn.transitionState.tunneling, Eckart) + + def test_load_input_file(self): + """Test loading an Arkane input file""" + path = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), 'examples', 'arkane', 'networks', + 'acetyl+O2', 'input.py') + job_list, reaction_dict, species_dict, transition_state_dict, network_dict = loadInputFile(path) + + self.assertEqual(len(job_list), 1) + + self.assertEqual(len(reaction_dict), 5) + self.assertTrue('entrance1' in reaction_dict) + self.assertTrue('exit2' in reaction_dict) + + self.assertEqual(len(species_dict), 9) + self.assertTrue('acetyl' in species_dict) + self.assertTrue('hydroperoxyl' in species_dict) + + self.assertEqual(len(transition_state_dict), 5) + self.assertTrue('entrance1' in transition_state_dict) + self.assertTrue('isom1' in transition_state_dict) + + self.assertEqual(len(network_dict), 1) + self.assertTrue('acetyl + O2' in network_dict) + + def test_process_model_chemistry(self): + """ + Test processing the model chemistry to derive the sp and freq levels + """ + mc = 'ccsd(t)-f12a/aug-cc-pvtz//b3lyp/6-311++g(3df,3pd)' + sp, freq = process_model_chemistry(mc) + self.assertEqual(sp, 'ccsd(t)-f12a/aug-cc-pvtz') + self.assertEqual(freq, 'b3lyp/6-311++g(3df,3pd)') + + mc = 'wb97x-d3/def2-tzvp' + sp, freq = process_model_chemistry(mc) + self.assertEqual(sp, 'wb97x-d3/def2-tzvp') + self.assertEqual(freq, 'wb97x-d3/def2-tzvp') + + mc = 'cbs-qb3' + sp, freq = process_model_chemistry(mc) + self.assertEqual(sp, 'cbs-qb3') + self.assertEqual(freq, 'cbs-qb3') + + with self.assertRaises(InputError): + process_model_chemistry('CCSD(T)-F12a/aug-cc-pVTZ//CCSD(T)-F12a/aug-cc-pVTZ//B3LYP/6-311++G(3df,3pd)') + +################################################################################ + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/kinetics.py b/arkane/kinetics.py index 2ce3d43a8a..5fe94fc196 100644 --- a/arkane/kinetics.py +++ b/arkane/kinetics.py @@ -1,11 +1,15 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +Arkane kinetics module +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,7 +37,7 @@ import string import logging -from rmgpy.kinetics.arrhenius import Arrhenius, ArrheniusEP, PDepArrhenius, MultiArrhenius, MultiPDepArrhenius +from rmgpy.kinetics.arrhenius import Arrhenius, ArrheniusEP, PDepArrhenius, MultiArrhenius, MultiPDepArrhenius from rmgpy.kinetics.chebyshev import Chebyshev from rmgpy.kinetics.falloff import ThirdBody, Lindemann, Troe from rmgpy.kinetics.kineticsdata import KineticsData, PDepKineticsData @@ -44,6 +48,8 @@ from arkane.sensitivity import KineticsSensitivity as sa from arkane.output import prettify +from arkane.common import ArkaneSpecies + ################################################################################ @@ -56,9 +62,9 @@ class KineticsJob(object): `usedTST` - a boolean representing if TST was used to calculate the kinetics if kinetics is already given in the input, then it is False. """ - - def __init__(self, reaction, - Tmin=None, + + def __init__(self, reaction, + Tmin=None, Tmax=None, Tlist=None, Tcount=0, @@ -68,31 +74,32 @@ def __init__(self, reaction, self.Tmin = quantity.Quantity(Tmin) else: self.Tmin = None - + if Tmax is not None: self.Tmax = quantity.Quantity(Tmax) else: self.Tmax = None - + self.Tcount = Tcount - + if Tlist is not None: self.Tlist = quantity.Quantity(Tlist) - self.Tmin = quantity.Quantity(numpy.min(self.Tlist.value_si),"K") - self.Tmax = quantity.Quantity(numpy.max(self.Tlist.value_si),"K") + self.Tmin = quantity.Quantity(numpy.min(self.Tlist.value_si), "K") + self.Tmax = quantity.Quantity(numpy.max(self.Tlist.value_si), "K") self.Tcount = len(self.Tlist.value_si) else: if Tmin and Tmax is not None: - + if self.Tcount <= 3.: self.Tcount = 50 - - stepsize = (self.Tmax.value_si-self.Tmin.value_si)/self.Tcount - - self.Tlist = quantity.Quantity(numpy.arange(self.Tmin.value_si, self.Tmax.value_si+stepsize, stepsize),"K") + + stepsize = (self.Tmax.value_si - self.Tmin.value_si) / self.Tcount + + self.Tlist = quantity.Quantity(numpy.arange(self.Tmin.value_si, + self.Tmax.value_si + stepsize, stepsize), 'K') else: self.Tlist = None - + self.reaction = reaction self.kunits = None @@ -100,31 +107,36 @@ def __init__(self, reaction, self.sensitivity_conditions = [quantity.Quantity(condition) for condition in sensitivity_conditions] else: self.sensitivity_conditions = None - + + self.arkane_species = ArkaneSpecies(species=self.reaction.transitionState) + @property def Tmin(self): """The minimum temperature at which the computed k(T) values are valid, or ``None`` if not defined.""" return self._Tmin + @Tmin.setter def Tmin(self, value): self._Tmin = quantity.Temperature(value) - + @property def Tmax(self): """The maximum temperature at which the computed k(T) values are valid, or ``None`` if not defined.""" return self._Tmax + @Tmax.setter def Tmax(self, value): self._Tmax = quantity.Temperature(value) - + @property def Tlist(self): """The temperatures at which the k(T) values are computed.""" return self._Tlist + @Tlist.setter def Tlist(self, value): self._Tlist = quantity.Temperature(value) - + def execute(self, outputFile=None, plot=True): """ Execute the kinetics job, saving the results to the given `outputFile` on disk. @@ -143,25 +155,27 @@ def execute(self, outputFile=None, plot=True): sa(self, os.path.dirname(outputFile)) logging.debug('Finished kinetics job for reaction {0}.'.format(self.reaction)) logging.debug(repr(self.reaction)) - - def generateKinetics(self,Tlist=None): + + def generateKinetics(self, Tlist=None): """ Generate the kinetics data for the reaction and fit it to a modified Arrhenius model. """ if isinstance(self.reaction.kinetics, Arrhenius): return None - self.usedTST=True + self.usedTST = True kineticsClass = 'Arrhenius' - + tunneling = self.reaction.transitionState.tunneling if isinstance(tunneling, Wigner) and tunneling.frequency is None: - tunneling.frequency = (self.reaction.transitionState.frequency.value_si,"cm^-1") + tunneling.frequency = (self.reaction.transitionState.frequency.value_si, "cm^-1") elif isinstance(tunneling, Eckart) and tunneling.frequency is None: - tunneling.frequency = (self.reaction.transitionState.frequency.value_si,"cm^-1") - tunneling.E0_reac = (sum([reactant.conformer.E0.value_si for reactant in self.reaction.reactants])*0.001,"kJ/mol") - tunneling.E0_TS = (self.reaction.transitionState.conformer.E0.value_si*0.001,"kJ/mol") - tunneling.E0_prod = (sum([product.conformer.E0.value_si for product in self.reaction.products])*0.001,"kJ/mol") + tunneling.frequency = (self.reaction.transitionState.frequency.value_si, "cm^-1") + tunneling.E0_reac = (sum([reactant.conformer.E0.value_si + for reactant in self.reaction.reactants]) * 0.001, "kJ/mol") + tunneling.E0_TS = (self.reaction.transitionState.conformer.E0.value_si * 0.001, "kJ/mol") + tunneling.E0_prod = (sum([product.conformer.E0.value_si + for product in self.reaction.products]) * 0.001, "kJ/mol") elif tunneling is not None: if tunneling.frequency is not None: # Frequency was given by the user @@ -170,51 +184,51 @@ def generateKinetics(self,Tlist=None): raise ValueError('Unknown tunneling model {0!r} for reaction {1}.'.format(tunneling, self.reaction)) logging.debug('Generating {0} kinetics model for {1}...'.format(kineticsClass, self.reaction)) if Tlist is None: - Tlist = 1000.0/numpy.arange(0.4, 3.35, 0.05) + Tlist = 1000.0 / numpy.arange(0.4, 3.35, 0.05) klist = numpy.zeros_like(Tlist) for i in range(Tlist.shape[0]): klist[i] = self.reaction.calculateTSTRateCoefficient(Tlist[i]) order = len(self.reaction.reactants) - klist *= 1e6 ** (order-1) + klist *= 1e6 ** (order - 1) self.kunits = {1: 's^-1', 2: 'cm^3/(mol*s)', 3: 'cm^6/(mol^2*s)'}[order] - self.Kequnits = {2:'mol^2/cm^6', 1:'mol/cm^3', 0:' ', -1:'cm^3/mol', -2:'cm^6/mol^2'}[len(self.reaction.products)-len(self.reaction.reactants)] + self.Kequnits = {2: 'mol^2/cm^6', 1: 'mol/cm^3', 0: ' ', -1: 'cm^3/mol', -2: 'cm^6/mol^2'}[ + len(self.reaction.products) - len(self.reaction.reactants)] self.krunits = {1: 's^-1', 2: 'cm^3/(mol*s)', 3: 'cm^6/(mol^2*s)'}[len(self.reaction.products)] self.reaction.kinetics = Arrhenius().fitToData(Tlist, klist, kunits=self.kunits) self.reaction.elementary_high_p = True - + def save(self, outputFile): """ Save the results of the kinetics job to the file located at `path` on disk. """ reaction = self.reaction - + ks = [] k0s = [] k0revs = [] krevs = [] - + logging.info('Saving kinetics for {0}...'.format(reaction)) - + order = len(self.reaction.reactants) - factor = 1e6 ** (order-1) - + factor = 1e6 ** (order - 1) + f = open(outputFile, 'a') if self.usedTST: - #If TST is not used, eg. it was given in 'reaction', then this will - #throw an error. + # If TST is not used, eg. it was given in 'reaction', then this will throw an error. f.write('# ======= =========== =========== =========== ===============\n') f.write('# Temp. k (TST) Tunneling k (TST+T) Units\n') f.write('# ======= =========== =========== =========== ===============\n') - + if self.Tlist is None: - Tlist = numpy.array([300,400,500,600,800,1000,1500,2000]) + Tlist = numpy.array([300, 400, 500, 600, 800, 1000, 1500, 2000]) else: - Tlist =self.Tlist.value_si + Tlist = self.Tlist.value_si - for T in Tlist: + for T in Tlist: tunneling = reaction.transitionState.tunneling reaction.transitionState.tunneling = None try: @@ -225,10 +239,11 @@ def save(self, outputFile): try: k = reaction.calculateTSTRateCoefficient(T) * factor kappa = k / k0 - except (SpeciesError,ZeroDivisionError): + except (SpeciesError, ZeroDivisionError): k = reaction.getRateCoefficient(T) kappa = 0 - logging.info("The species in reaction {} do not have adequate information for TST, using default kinetics values.".format(reaction)) + logging.info("The species in reaction {0} do not have adequate information for TST, " + "using default kinetics values.".format(reaction)) tunneling = reaction.transitionState.tunneling ks.append(k) k0s.append(k0) @@ -236,7 +251,7 @@ def save(self, outputFile): f.write('# {0:4g} K {1:11.3e} {2:11g} {3:11.3e} {4}\n'.format(T, k0, kappa, k, self.kunits)) f.write('# ======= =========== =========== =========== ===============\n') f.write('\n\n') - + f.write('# ======= ============ =========== ============ ============= =========\n') f.write('# Temp. Kc (eq) Units krev (TST) krev (TST+T) Units\n') f.write('# ======= ============ =========== ============ ============= =========\n') @@ -247,52 +262,64 @@ def save(self, outputFile): else: keq_unit_converter = 1 - for n,T in enumerate(Tlist): + for n, T in enumerate(Tlist): k = ks[n] k0 = k0s[n] Keq = keq_unit_converter * reaction.getEquilibriumConstant(T) # getEquilibriumConstant returns SI units - k0rev = k0/Keq - krev = k/Keq + k0rev = k0 / Keq + krev = k / Keq k0revs.append(k0rev) krevs.append(krev) - f.write('# {0:4g} K {1:11.3e} {2} {3:11.3e} {4:11.3e} {5}\n'.format(T, Keq, self.Kequnits, k0rev, krev, self.krunits)) + f.write('# {0:4g} K {1:11.3e} {2} {3:11.3e} {4:11.3e} {5}\n'.format( + T, Keq, self.Kequnits, k0rev, krev, self.krunits)) f.write('# ======= ============ =========== ============ ============= =========\n') f.write('\n\n') kinetics0rev = Arrhenius().fitToData(Tlist, numpy.array(k0revs), kunits=self.krunits) kineticsrev = Arrhenius().fitToData(Tlist, numpy.array(krevs), kunits=self.krunits) - + f.write('# krev (TST) = {0} \n'.format(kinetics0rev)) f.write('# krev (TST+T) = {0} \n\n'.format(kineticsrev)) # Reaction path degeneracy is INCLUDED in the kinetics itself! - string = 'kinetics(label={0!r}, kinetics={1!r})'.format(reaction.label, reaction.kinetics) - f.write('{0}\n\n'.format(prettify(string))) - + rxn_str = 'kinetics(label={0!r}, kinetics={1!r})'.format(reaction.label, reaction.kinetics) + f.write('{0}\n\n'.format(prettify(rxn_str))) + f.close() - + # Also save the result to chem.inp f = open(os.path.join(os.path.dirname(outputFile), 'chem.inp'), 'a') - + reaction = self.reaction kinetics = reaction.kinetics - string = '' + rxn_str = '' if reaction.kinetics.comment: for line in reaction.kinetics.comment.split("\n"): - string += "! {0}\n".format(line) - string += '{0!s:51} {1:9.3e} {2:9.3f} {3:9.3f}\n'.format( + rxn_str += "! {0}\n".format(line) + rxn_str += '{0!s:51} {1:9.3e} {2:9.3f} {3:9.3f}\n'.format( reaction, kinetics.A.value_si * factor, kinetics.n.value_si, kinetics.Ea.value_si / 4184., ) - - f.write('{0}\n'.format(string)) - + + f.write('{0}\n'.format(rxn_str)) + f.close() - + + # We're saving a YAML file for TSs iff structures of the respective reactant/s and product/s are known + if all([spc.molecule is not None and len(spc.molecule) + for spc in self.reaction.reactants + self.reaction.products]): + self.arkane_species.update_species_attributes(self.reaction.transitionState) + self.arkane_species.reaction_label = reaction.label + self.arkane_species.reactants = [{'label': spc.label, 'adjacency_list': spc.molecule[0].toAdjacencyList()} + for spc in self.reaction.reactants] + self.arkane_species.products = [{'label': spc.label, 'adjacency_list': spc.molecule[0].toAdjacencyList()} + for spc in self.reaction.products] + self.arkane_species.save_yaml(path=os.path.dirname(outputFile)) + def plot(self, outputDirectory): """ Plot both the raw kinetics data and the Arrhenius fit versus @@ -308,7 +335,7 @@ def plot(self, outputDirectory): if self.Tlist is not None: t_list = [t for t in self.Tlist.value_si] else: - t_list = 1000.0/numpy.arange(0.4, 3.35, 0.05) + t_list = 1000.0 / numpy.arange(0.4, 3.35, 0.05) klist = numpy.zeros_like(t_list) klist2 = numpy.zeros_like(t_list) for i in xrange(len(t_list)): @@ -316,8 +343,8 @@ def plot(self, outputDirectory): klist2[i] = self.reaction.kinetics.getRateCoefficient(t_list[i]) order = len(self.reaction.reactants) - klist *= 1e6 ** (order-1) - klist2 *= 1e6 ** (order-1) + klist *= 1e6 ** (order - 1) + klist2 *= 1e6 ** (order - 1) t_list = [1000.0 / t for t in t_list] plt.semilogy(t_list, klist, 'ob', label='TST calculation') plt.semilogy(t_list, klist2, '-k', label='Fitted rate') @@ -326,7 +353,7 @@ def plot(self, outputDirectory): ' + '.join([reactant.label for reactant in self.reaction.reactants]), '<=>', ' + '.join([product.label for product in self.reaction.products])) plt.title(reaction_str) - plt.xlabel('1000 / Temperature (1000/K)') + plt.xlabel('1000 / Temperature (K^-1)') plt.ylabel('Rate coefficient ({0})'.format(self.kunits)) plot_path = os.path.join(outputDirectory, 'plots') @@ -387,10 +414,12 @@ def __init__(self, options=None): 'TSwidth': 16, 'E0offset': 0.0, } - if options: self.options.update(options) + if options: + self.options.update(options) self.clear() def clear(self): + """Clear the drawer""" self.reaction = None self.wells = None self.left = 0.0 @@ -406,6 +435,13 @@ def __getEnergyRange(self): """ E0min = min(self.wells[0].E0, self.wells[1].E0, self.reaction.transitionState.conformer.E0.value_si) E0max = max(self.wells[0].E0, self.wells[1].E0, self.reaction.transitionState.conformer.E0.value_si) + if E0max - E0min > 5e5: + # the energy barrier in one of the reaction directions is larger than 500 kJ/mol, warn the user + logging.warning('The energy differences between the stationary points of reaction {0} ' + 'seems too large.'.format(self.reaction)) + logging.warning('Got the following energies:\nWell 1: {0} kJ/mol\nTS: {1} kJ/mol\nWell 2: {2}' + ' kJ/mol'.format(self.wells[0].E0 / 1000., self.wells[1].E0 / 1000., + self.reaction.transitionState.conformer.E0.value_si / 1000.)) return E0min, E0max def __useStructureForLabel(self, configuration): @@ -468,7 +504,8 @@ def __getLabelSize(self, configuration, format='pdf'): plusRect = self.__getTextSize('+', format=format) for rect in boundingRects: - if width < rect[2]: width = rect[2] + if width < rect[2]: + width = rect[2] height += rect[3] + plusRect[3] height -= plusRect[3] @@ -546,9 +583,8 @@ def draw(self, reaction, format, path=None): # Choose multiplier to convert energies to desired units (on figure only) Eunits = self.options['Eunits'] try: - Emult = \ - {'J/mol': 1.0, 'kJ/mol': 0.001, 'cal/mol': 1.0 / 4.184, 'kcal/mol': 1.0 / 4184., 'cm^-1': 1.0 / 11.962}[ - Eunits] + Emult = {'J/mol': 1.0, 'kJ/mol': 0.001, 'cal/mol': 1.0 / 4.184, 'kcal/mol': 1.0 / 4184., + 'cm^-1': 1.0 / 11.962}[Eunits] except KeyError: raise Exception('Invalid value "{0}" for Eunits parameter.'.format(Eunits)) @@ -580,7 +616,8 @@ def draw(self, reaction, format, path=None): for i in range(len(self.wells)): l, t, w, h = labelRects[i] x, y = coordinates[i, :] - if w < wellWidth: w = wellWidth + if w < wellWidth: + w = wellWidth t -= 6 + Eheight h += 6 + Eheight wellRects.append([l + x - 0.5 * w, t + y + 6, w, h]) @@ -596,7 +633,7 @@ def draw(self, reaction, format, path=None): for c in column: top0 = wellRects[c][1] bottom0 = top + wellRects[c][3] - if (top >= top0 and top <= bottom0) or (top <= top0 and top0 <= bottom): + if (top0 <= top <= bottom0) or (top <= top0 <= bottom): # Can't put it in this column break else: @@ -626,7 +663,7 @@ def draw(self, reaction, format, path=None): for c in column: top0 = wellRects[c][1] bottom0 = top0 + wellRects[c][3] - if (top >= top0 and top <= bottom0) or (top <= top0 and top0 <= bottom): + if (top0 <= top <= bottom0) or (top <= top0 <= bottom): # Can't put it in this column break else: @@ -730,7 +767,7 @@ def draw(self, reaction, format, path=None): E0 = well.E0 * 0.001 - E0_offset E0 = "{0:.1f}".format(E0 * 1000. * Emult) extents = cr.text_extents(E0) - x = x0 - extents[2] / 2.0; + x = x0 - extents[2] / 2.0 y = y0 - 6.0 cr.rectangle(x + extents[0] - 2.0, y + extents[1] - 2.0, extents[2] + 4.0, extents[3] + 4.0) cr.set_source_rgba(1.0, 1.0, 1.0, 0.75) @@ -752,12 +789,14 @@ def draw(self, reaction, format, path=None): else: surface.finish() + class Well: """ A helper class representing a "well" of species `species_list` is a list of at least one entry `E0 `is the sum of all species' E0 in that list """ + def __init__(self, species_list): self.species_list = species_list self.E0 = sum([species.conformer.E0.value_si for species in species_list]) diff --git a/arkane/log.py b/arkane/log.py new file mode 100644 index 0000000000..300cf3bd54 --- /dev/null +++ b/arkane/log.py @@ -0,0 +1,157 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +A general class for parsing quantum mechanical log files +""" +import os.path +import logging +import shutil + +from rmgpy.qm.qmdata import QMData +from rmgpy.qm.symmetry import PointGroupCalculator + + +class Log(object): + """ + Represent a general log file. + The attribute `path` refers to the location on disk of the log file of interest. + """ + + def __init__(self, path): + self.path = path + + def getNumberOfAtoms(self): + """ + Return the number of atoms in the molecular configuration used in + the MolPro log file. + """ + raise NotImplementedError("getNumberOfAtoms is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadForceConstantMatrix(self): + """ + Return the force constant matrix (in Cartesian coordinates) from the + QChem log file. If multiple such matrices are identified, + only the last is returned. The units of the returned force constants + are J/m^2. If no force constant matrix can be found in the log file, + ``None`` is returned. + """ + raise NotImplementedError("loadForceConstantMatrix is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadGeometry(self): + """ + Return the optimum geometry of the molecular configuration from the + log file. If multiple such geometries are identified, only the + last is returned. + """ + raise NotImplementedError("loadGeometry is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=None, label=''): + """ + Load the molecular degree of freedom data from an output file created as the result of a + QChem "Freq" calculation. As QChem's guess of the external symmetry number is not always correct, + you can use the `symmetry` parameter to substitute your own value; + if not provided, the value in the QChem output file will be adopted. + """ + raise NotImplementedError("loadConformer is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadEnergy(self, frequencyScaleFactor=1.): + """ + Load the energy in J/mol from a QChem log file. Only the last energy + in the file is returned. The zero-point energy is *not* included in + the returned value. + """ + raise NotImplementedError("loadEnergy is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadZeroPointEnergy(self): + """ + Load the unscaled zero-point energy in J/mol from a QChem output file. + """ + raise NotImplementedError("loadZeroPointEnergy is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadScanEnergies(self): + """ + Extract the optimized energies in J/mol from a QChem log file, e.g. the + result of a QChem "PES Scan" quantum chemistry calculation. + """ + raise NotImplementedError("loadScanEnergies is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def loadNegativeFrequency(self): + """ + Return the imaginary frequency from a transition state frequency + calculation in cm^-1. + """ + raise NotImplementedError("loadNegativeFrequency is not implemented for the Log class. " + "This method should be implemented by a subclass.") + + def get_optical_isomers_and_symmetry_number(self): + """ + This method uses the symmetry package from RMG's QM module + and returns a tuple where the first element is the number + of optical isomers and the second element is the symmetry number. + """ + coordinates, atom_numbers, _ = self.loadGeometry() + unique_id = '0' # Just some name that the SYMMETRY code gives to one of its jobs + # Scratch directory that the SYMMETRY code writes its files in: + scr_dir = os.path.join(os.path.abspath('.'), str('scratch')) + if not os.path.exists(scr_dir): + os.makedirs(scr_dir) + try: + qmdata = QMData( + groundStateDegeneracy=1, # Only needed to check if valid QMData + numberOfAtoms=len(atom_numbers), + atomicNumbers=atom_numbers, + atomCoords=(coordinates, str('angstrom')), + energy=(0.0, str('kcal/mol')) # Only needed to avoid error + ) + # Dynamically create custom class to store the settings needed for the point group calculation + # Normally, it expects an rmgpy.qm.main.QMSettings object, but we don't need all of those settings + settings = type(str(''), (), + dict(symmetryPath=str('symmetry'), scratchDirectory=scr_dir))() + pgc = PointGroupCalculator(settings, unique_id, qmdata) + pg = pgc.calculate() + if pg is not None: + optical_isomers = 2 if pg.chiral else 1 + symmetry = pg.symmetryNumber + logging.debug("Symmetry algorithm found {0} optical isomers and a symmetry number of {1}".format( + optical_isomers, symmetry)) + else: + logging.error('Symmetry algorithm errored when computing point group\nfor log file located at{0}.\n' + 'Manually provide values in Arkane input.'.format(self.path)) + return optical_isomers, symmetry + finally: + shutil.rmtree(scr_dir) diff --git a/arkane/main.py b/arkane/main.py index d16f1463fb..350e135583 100644 --- a/arkane/main.py +++ b/arkane/main.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -39,8 +39,10 @@ import argparse import time import csv + try: import matplotlib + matplotlib.rc('mathtext', default='regular') except ImportError: pass @@ -57,6 +59,8 @@ from arkane.thermo import ThermoJob from arkane.pdep import PressureDependenceJob from arkane.explorer import ExplorerJob +from arkane.common import is_pdep + ################################################################################ @@ -84,55 +88,56 @@ class Arkane: You can also populate the attributes from the command line using the :meth:`parseCommandLineArguments()` method before running :meth:`execute()`. """ - + def __init__(self, inputFile=None, outputDirectory=None, verbose=logging.INFO): self.jobList = [] self.inputFile = inputFile self.outputDirectory = outputDirectory self.verbose = verbose - + def parseCommandLineArguments(self): """ Parse the command-line arguments being passed to Arkane. This uses the :mod:`argparse` module, which ensures that the command-line arguments are sensible, parses them, and returns them. """ - - parser = argparse.ArgumentParser(description= - """ - Arkane is a Python toolkit for computing chemical reaction rates and other - properties used in detailed kinetics models using various methodologies - and theories. + + parser = argparse.ArgumentParser(description=""" + Arkane is a Python toolkit for computing chemical reaction rates + and other properties used in detailed kinetics models + using various methodologies and theories. """) - parser.add_argument('file', metavar='FILE', type=str, nargs=1, - help='a file describing the job to execute') - + parser.add_argument('file', metavar='FILE', type=str, nargs=1, help='a file describing the job to execute') + # Options for controlling the amount of information printed to the console # By default a moderate level of information is printed; you can either # ask for less (quiet), more (verbose), or much more (debug) group = parser.add_mutually_exclusive_group() - group.add_argument('-q', '--quiet', action='store_const', const=logging.WARNING, default=logging.INFO, dest='verbose', help='only print warnings and errors') - group.add_argument('-v', '--verbose', action='store_const', const=logging.DEBUG, default=logging.INFO, dest='verbose', help='print more verbose output') - group.add_argument('-d', '--debug', action='store_const', const=0, default=logging.INFO, dest='verbose', help='print debug information') - + group.add_argument('-q', '--quiet', action='store_const', const=logging.WARNING, default=logging.INFO, + dest='verbose', help='only print warnings and errors') + group.add_argument('-v', '--verbose', action='store_const', const=logging.DEBUG, default=logging.INFO, + dest='verbose', help='print more verbose output') + group.add_argument('-d', '--debug', action='store_const', const=0, default=logging.INFO, dest='verbose', + help='print debug information') + # Add options for controlling what directories files are written to parser.add_argument('-o', '--output-directory', type=str, nargs=1, default='', - metavar='DIR', help='use DIR as output directory') + metavar='DIR', help='use DIR as output directory') # Add options for controlling generation of plots parser.add_argument('-p', '--plot', action='store_true', default=True, help='generate plots of results') args = parser.parse_args() - + # Extract the input file - self.inputFile = args.file[0] - + self.inputFile = args.file[0] + # Extract the log verbosity self.verbose = args.verbose - + # Extract the plot settings self.plot = args.plot - + # Determine the output directory # By default the directory containing the input file is used, unless an # alternate directory is specified using the -o flag @@ -140,7 +145,7 @@ def parseCommandLineArguments(self): self.outputDirectory = os.path.abspath(args.output_directory[0]) else: self.outputDirectory = os.path.dirname(os.path.abspath(args.file[0])) - + def initializeLog(self, verbose=logging.INFO, logFile=None): """ Set up a logger for Arkane to use to print output to stdout. The @@ -150,7 +155,7 @@ def initializeLog(self, verbose=logging.INFO, logFile=None): # Create logger logger = logging.getLogger() logger.setLevel(verbose) - + # Use custom level names for cleaner log output logging.addLevelName(logging.CRITICAL, 'Critical: ') logging.addLevelName(logging.ERROR, 'Error: ') @@ -158,27 +163,27 @@ def initializeLog(self, verbose=logging.INFO, logFile=None): logging.addLevelName(logging.INFO, '') logging.addLevelName(logging.DEBUG, '') logging.addLevelName(0, '') - + # Create formatter and add to handlers formatter = logging.Formatter('%(levelname)s%(message)s') - + # Remove old handlers before adding ours while logger.handlers: logger.removeHandler(logger.handlers[0]) - + # Create console handler; send everything to stdout rather than stderr ch = logging.StreamHandler(sys.stdout) ch.setLevel(verbose) ch.setFormatter(formatter) logger.addHandler(ch) - + # Create file handler; always be at least verbose in the file if logFile: fh = logging.FileHandler(filename=logFile) - fh.setLevel(min(logging.DEBUG,verbose)) + fh.setLevel(min(logging.DEBUG, verbose)) fh.setFormatter(formatter) logger.addHandler(fh) - + def logHeader(self, level=logging.INFO): """ Output a header containing identifying information about Arkane to the log. @@ -186,7 +191,7 @@ def logHeader(self, level=logging.INFO): from rmgpy import __version__ logging.log(level, 'Arkane execution initiated at {0}'.format(time.asctime())) logging.log(level, '') - + logging.log(level, '################################################################') logging.log(level, '# #') logging.log(level, '# Automated Reaction Kinetics and Network Exploration (Arkane) #') @@ -199,7 +204,7 @@ def logHeader(self, level=logging.INFO): logging.log(level, '# #') logging.log(level, '################################################################') logging.log(level, '') - + def logFooter(self, level=logging.INFO): """ Output a footer to the log. @@ -213,27 +218,28 @@ def loadInputFile(self, inputFile): loaded set of jobs as a list. """ self.inputFile = inputFile - self.jobList, self.reactionDict, self.speciesDict, self.transitionStateDict, self.networkDict = loadInputFile(self.inputFile) + self.jobList, self.reactionDict, self.speciesDict, self.transitionStateDict, self.networkDict = loadInputFile( + self.inputFile) logging.info('') return self.jobList - + def execute(self): """ Execute, in order, the jobs found in input file specified by the `inputFile` attribute. """ - + # Initialize the logging system (both to the console and to a file in the # output directory) self.initializeLog(self.verbose, os.path.join(self.outputDirectory, 'arkane.log')) - + # Print some information to the beginning of the log self.logHeader() - + # Load the input file for the job self.jobList = self.loadInputFile(self.inputFile) logging.info('') - + # Initialize (and clear!) the output files for the job if self.outputDirectory is None: self.outputDirectory = os.path.dirname(os.path.abspath(self.inputFile)) @@ -245,12 +251,12 @@ def execute(self): # write the chemkin files and run the thermo and then kinetics jobs with open(chemkinFile, 'w') as f: writeElementsSection(f) - + f.write('SPECIES\n\n') # write each species in species block for job in self.jobList: - if isinstance(job,ThermoJob): + if isinstance(job, ThermoJob): f.write(job.species.toChemkin()) f.write('\n') @@ -264,7 +270,7 @@ def execute(self): if isinstance(job, ThermoJob): job.execute(outputFile=outputFile, plot=self.plot) if isinstance(job, StatMechJob): - job.execute(outputFile=outputFile, plot=self.plot) + job.execute(outputFile=outputFile, plot=self.plot, pdep=is_pdep(self.jobList)) supporting_info.append(job.supporting_info) with open(chemkinFile, 'a') as f: @@ -275,7 +281,7 @@ def execute(self): supporting_info_file = os.path.join(self.outputDirectory, 'supporting_information.csv') with open(supporting_info_file, 'wb') as csvfile: writer = csv.writer(csvfile, delimiter=',', quotechar='"', quoting=csv.QUOTE_MINIMAL) - writer.writerow(['Label','Rotational constant (cm-1)','Unscaled frequencies (cm-1)']) + writer.writerow(['Label', 'Rotational constant (cm-1)', 'Unscaled frequencies (cm-1)']) for row in supporting_info: label = row[0] rot = '-' @@ -294,82 +300,87 @@ def execute(self): # run kinetics and pdep jobs (also writes reaction blocks to Chemkin file) for job in self.jobList: - if isinstance(job,KineticsJob): + if isinstance(job, KineticsJob): job.execute(outputFile=outputFile, plot=self.plot) - elif isinstance(job, PressureDependenceJob) and not any([isinstance(job,ExplorerJob) for job in self.jobList]): #if there is an explorer job the pdep job will be run in the explorer job + elif isinstance(job, PressureDependenceJob) and not any([isinstance(job, ExplorerJob) for job in + self.jobList]): + # if there is an explorer job the pdep job will be run in the explorer job if job.network is None: - raise InputError('No network matched the label of the pressureDependence block and there is no explorer block to generate a network') + raise InputError( + 'No network matched the label of the pressureDependence block and there is no explorer block ' + 'to generate a network') job.execute(outputFile=outputFile, plot=self.plot) elif isinstance(job, ExplorerJob): - thermoLibrary,kineticsLibrary,speciesList = self.getLibraries() - job.execute(outputFile=outputFile, plot=self.plot, speciesList=speciesList, thermoLibrary=thermoLibrary, kineticsLibrary=kineticsLibrary) + thermoLibrary, kineticsLibrary, speciesList = self.getLibraries() + job.execute(outputFile=outputFile, plot=self.plot, speciesList=speciesList, thermoLibrary=thermoLibrary, + kineticsLibrary=kineticsLibrary) with open(chemkinFile, 'a') as f: f.write('END\n\n') # Print some information to the end of the log self.logFooter() - - def getLibraries(self): + def getLibraries(self): + """Get RMG kinetics and thermo libraries""" name = 'kineticsjobs' - + speciesList = self.speciesDict.values() reactionList = self.reactionDict.values() # remove duplicate species for rxn in reactionList: - for i,rspc in enumerate(rxn.reactants): + for i, rspc in enumerate(rxn.reactants): for spc in speciesList: if spc.isIsomorphic(rspc): rxn.reactants[i] = spc break - for i,rspc in enumerate(rxn.products): + for i, rspc in enumerate(rxn.products): for spc in speciesList: if spc.isIsomorphic(rspc): rxn.products[i] = spc break del_inds = [] - for i,spc1 in enumerate(speciesList): - for j,spc2 in enumerate(speciesList): - if j>i and spc1.isIsomorphic(spc2): + for i, spc1 in enumerate(speciesList): + for j, spc2 in enumerate(speciesList): + if j > i and spc1.isIsomorphic(spc2): del_inds.append(j) - + for j in sorted(del_inds)[::-1]: del speciesList[j] - + thermoLibrary = ThermoLibrary(name=name) - for i,species in enumerate(speciesList): + for i, species in enumerate(speciesList): if species.thermo: - thermoLibrary.loadEntry(index = i + 1, - label = species.label, - molecule = species.molecule[0].toAdjacencyList(), - thermo = species.thermo, - shortDesc = species.thermo.comment - ) + thermoLibrary.loadEntry(index=i + 1, + label=species.label, + molecule=species.molecule[0].toAdjacencyList(), + thermo=species.thermo, + shortDesc=species.thermo.comment) else: - logging.warning('Species {0} did not contain any thermo data and was omitted from the thermo library.'.format(str(species))) + logging.warning( + 'Species {0} did not contain any thermo data and was omitted from the thermo library.'.format( + str(species))) # load kinetics library entries - kineticsLibrary = KineticsLibrary(name=name,autoGenerated=True) + kineticsLibrary = KineticsLibrary(name=name, autoGenerated=True) kineticsLibrary.entries = {} - for i,reaction in enumerate(reactionList): + for i, reaction in enumerate(reactionList): entry = Entry( - index = i+1, - label = reaction.toLabeledStr(), - item = reaction, - data = reaction.kinetics, - ) + index=i + 1, + label=reaction.toLabeledStr(), + item=reaction, + data=reaction.kinetics) if reaction.kinetics is not None: - if hasattr(reaction,'library') and reaction.library: - entry.longDesc = 'Originally from reaction library: ' +\ + if hasattr(reaction, 'library') and reaction.library: + entry.longDesc = 'Originally from reaction library: ' + \ reaction.library + "\n" + reaction.kinetics.comment else: entry.longDesc = reaction.kinetics.comment - - kineticsLibrary.entries[i+1] = entry - + + kineticsLibrary.entries[i + 1] = entry + kineticsLibrary.label = name - - return thermoLibrary,kineticsLibrary,speciesList + + return thermoLibrary, kineticsLibrary, speciesList diff --git a/arkane/mainTest.py b/arkane/mainTest.py index 4250fa6a57..1ad56cbf4b 100644 --- a/arkane/mainTest.py +++ b/arkane/mainTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,6 +33,7 @@ """ import unittest +import logging import os import shutil from nose.plugins.attrib import attr @@ -53,15 +54,16 @@ def setUpClass(cls): """A function that is run ONCE before all unit tests in this class.""" cls.base_path = os.path.join(os.path.dirname(os.path.dirname(rmgpy.__file__)), 'examples', 'arkane') cls.failed = [] - cls.example_types = ['species', 'reactions', 'networks'] + cls.example_types = ['species', 'reactions', 'explorer', 'networks'] def test_arkane_examples(self): for example_type in self.example_types: example_type_path = os.path.join(self.base_path, example_type) - for example in os.listdir(example_type_path): + for example in sorted(os.listdir(example_type_path)): path = os.path.join(example_type_path, example) arkane = Arkane(inputFile=os.path.join(path, 'input.py'), outputDirectory=path) arkane.plot = True + logging.info("running {}".format(example)) arkane.execute() with open(os.path.join(path, 'arkane.log'), 'r') as f: log = f.readlines() diff --git a/arkane/molpro.py b/arkane/molpro.py index 347e1f57ab..3c6a63eb03 100644 --- a/arkane/molpro.py +++ b/arkane/molpro.py @@ -1,11 +1,16 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +Arkane Molpro module +Used to parse Molpro output files +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -37,77 +42,77 @@ from rmgpy.statmech import IdealGasTranslation, NonlinearRotor, LinearRotor, HarmonicOscillator, Conformer from arkane.common import get_element_mass +from arkane.log import Log ################################################################################ -class MolproLog: +class MolproLog(Log): """ Represents a Molpro log file. The attribute `path` refers to the location on disk of the Molpro log file of interest. Methods are provided - to extract a variety of information into Arkane classes and/or NumPy - arrays. + to extract a variety of information into Arkane classes and/or NumPy arrays. """ - + def __init__(self, path): - self.path = path + super(MolproLog, self).__init__(path) def getNumberOfAtoms(self): """ Return the number of atoms in the molecular configuration used in the MolPro log file. """ - - Natoms = 0 + n_atoms = 0 # Open Molpro log file for parsing f = open(self.path, 'r') line = f.readline() - while line != '' and Natoms == 0: + while line != '' and n_atoms == 0: # Automatically determine the number of atoms - if 'ATOMIC COORDINATES' in line and Natoms == 0: - for i in range(4): line = f.readline() - while 'Bond lengths' not in line: - Natoms += 1 + if 'ATOMIC COORDINATES' in line and n_atoms == 0: + for i in range(4): + line = f.readline() + while 'Bond lengths' not in line and 'nuclear charge' not in line.lower(): + n_atoms += 1 line = f.readline() line = f.readline() # Close file when finished f.close() # Return the result - return Natoms - 1 + return n_atoms - 1 def loadForceConstantMatrix(self): """ Print the force constant matrix by including the print, hessian command in the input file """ - F = None + fc = None - Natoms = self.getNumberOfAtoms() - Nrows = Natoms * 3 + n_atoms = self.getNumberOfAtoms() + n_rows = n_atoms * 3 f = open(self.path, 'r') line = f.readline() while line != '': # Read force constant matrix if 'Force Constants (Second Derivatives of the Energy) in [a.u.]' in line: - F = numpy.zeros((Nrows,Nrows), numpy.float64) - for i in range(int(math.ceil(Nrows / 5.0))): + fc = numpy.zeros((n_rows, n_rows), numpy.float64) + for i in range(int(math.ceil(n_rows / 5.0))): # Header row line = f.readline() # Matrix element rows - for j in range(i*5, Nrows): + for j in range(i*5, n_rows): data = f.readline().split() for k in range(len(data)-1): - F[j,i*5+k] = float(data[k+1].replace('D', 'E')) - F[i*5+k,j] = F[j,i*5+k] + fc[j, i*5+k] = float(data[k+1].replace('D', 'E')) + fc[i*5+k, j] = fc[j, i*5+k] # Convert from atomic units (Hartree/Bohr_radius^2) to J/m^2 - F *= 4.35974417e-18 / 5.291772108e-11**2 + fc *= 4.35974417e-18 / 5.291772108e-11**2 line = f.readline() # Close file when finished f.close() - return F + return fc def loadGeometry(self): """ @@ -137,13 +142,14 @@ def loadGeometry(self): # Close file when finished f.close() - #If no optimized coordinates were found, uses the input geometry (for example if reading the geometry from a frequency file - if coord == []: + # If no optimized coordinates were found, uses the input geometry + # (for example if reading the geometry from a frequency file) + if not coord: f = open(self.path, 'r') line = f.readline() while line != '': - if 'Atomic Coordinates' in line: - symbol = []; coord = [] + if 'atomic coordinates' in line.lower(): + symbol, coord = [], [] for i in range(4): line = f.readline() while line != '\n': @@ -166,7 +172,7 @@ def loadGeometry(self): return coord, number, mass - def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, symfromlog=None, label=''): + def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=None, label=''): """ Load the molecular degree of freedom data from a log file created as the result of a MolPro "Freq" quantum chemistry calculation with the thermo printed. @@ -174,8 +180,13 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym modes = [] unscaled_frequencies = [] - E0 = 0.0 - + e0 = 0.0 + if opticalIsomers is None or symmetry is None: + _opticalIsomers, _symmetry = self.get_optical_isomers_and_symmetry_number() + if opticalIsomers is None: + opticalIsomers = _opticalIsomers + if symmetry is None: + symmetry = _symmetry f = open(self.path, 'r') line = f.readline() while line != '': @@ -221,25 +232,22 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym # Read molecular mass for external translational modes elif 'Molecular Mass:' in line: mass = float(line.split()[2]) - translation = IdealGasTranslation(mass=(mass,"amu")) + translation = IdealGasTranslation(mass=(mass, "amu")) modes.append(translation) - # Read MolPro's estimate of the external symmetry number - elif 'Rotational Symmetry factor' in line and symmetry is None: - if symfromlog is True: - symmetry = int(float(line.split()[3])) # Read moments of inertia for external rotational modes - elif 'Rotational Constants' in line and line.split()[-1]=='[GHz]': + elif 'Rotational Constants' in line and line.split()[-1] == '[GHz]': inertia = [float(d) for d in line.split()[-4:-1]] for i in range(3): - inertia[i] = constants.h / (8 * constants.pi * constants.pi * inertia[i] * 1e9) *constants.Na*1e23 - rotation = NonlinearRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) + inertia[i] = constants.h / (8 * constants.pi * constants.pi * inertia[i] * 1e9)\ + * constants.Na * 1e23 + rotation = NonlinearRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry) modes.append(rotation) - elif 'Rotational Constant' in line and line.split()[3]=='[GHz]': + elif 'Rotational Constant' in line and line.split()[3] == '[GHz]': inertia = float(line.split()[2]) - inertia = constants.h / (8 * constants.pi * constants.pi * inertia * 1e9) *constants.Na*1e23 - rotation = LinearRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) + inertia = constants.h / (8 * constants.pi * constants.pi * inertia * 1e9) * constants.Na * 1e23 + rotation = LinearRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry) modes.append(rotation) # Read vibrational modes @@ -254,7 +262,7 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym if len(frequencies) > 0: frequencies = [freq * 0.695039 for freq in frequencies] # kB = 0.695039 cm^-1/K unscaled_frequencies = frequencies - vibration = HarmonicOscillator(frequencies=(frequencies,"cm^-1")) + vibration = HarmonicOscillator(frequencies=(frequencies, "cm^-1")) modes.append(vibration) # Read the next line in the file @@ -265,7 +273,7 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym # Close file when finished f.close() - return Conformer(E0=(E0*0.001,"kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, + return Conformer(E0=(e0 * 0.001, "kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers), unscaled_frequencies def loadEnergy(self, frequencyScaleFactor=1.): @@ -276,17 +284,21 @@ def loadEnergy(self, frequencyScaleFactor=1.): which it will parse out of the Molpro file. For the vdz and vtz basis sets f12a is a better approximation, but for higher basis sets f12b is a better approximation. """ - E0 = None + e0 = None with open(self.path, 'r') as f: lines = f.readlines() - # Determine whether this is f12a or f12b according to the basis set, or whether this is MRCI. - f12a, f12b, mrci = False, False, False + # Determine whether the sp method is f12, + # if so whether we should parse f12a or f12b according to the basis set. + # Otherwise, check whether the sp method is MRCI. + f12, f12a, f12b, mrci = False, False, False, False for line in lines: if 'basis' in line.lower(): if 'vtz' in line.lower() or 'vdz' in line.lower(): f12a = True # MRCI could also have a vdz/vtz basis, so don't break yet elif any(high_basis in line.lower() for high_basis in ['vqz', 'v5z', 'v6z', 'v7z', 'v8z']): f12b = True # MRCI could also have a v(4+)z basis, so don't break yet + elif 'ccsd' in line.lower() and 'f12' in line.lower(): + f12 = True elif 'mrci' in line.lower(): mrci = True f12a, f12b = False, False @@ -300,44 +312,45 @@ def loadEnergy(self, frequencyScaleFactor=1.): ' MRCI, MRCI+Davidson are supported') # Search for E0 for line in lines: - if f12a: + if f12 and f12a: if 'CCSD(T)-F12a' in line and 'energy' in line: - E0 = float(line.split()[-1]) - break - if 'Electronic Energy at 0' in line: - E0 = float(line.split()[-2]) + e0 = float(line.split()[-1]) break - elif f12b: + elif f12 and f12b: if 'CCSD(T)-F12b' in line and 'energy' in line: - E0 = float(line.split()[-1]) - break - if 'Electronic Energy at 0' in line: - E0 = float(line.split()[-2]) + e0 = float(line.split()[-1]) break elif mrci: # First search for MRCI+Davidson energy if '(Davidson, relaxed reference)' in line: - E0 = float(line.split()[3]) + e0 = float(line.split()[3]) logging.debug('Found MRCI+Davidson energy in molpro log file {0}, using this value'.format( self.path)) break - if E0 is None and mrci: + elif not f12: + if 'Electronic Energy at 0' in line: + e0 = float(line.split()[-2]) + break + if 'CCSD' in line and 'energy=' in line: + e0 = float(line.split()[-1]) + break + if e0 is None and mrci: # No Davidson correction is given, search for MRCI energy read_e0 = False for line in lines: if read_e0: - E0 = float(line.split()[0]) + e0 = float(line.split()[0]) logging.debug('Found MRCI energy in molpro log file {0}, using this value' ' (did NOT find MRCI+Davidson)'.format(self.path)) break if all(w in line for w in ('MRCI', 'MULTI', 'HF-SCF')): read_e0 = True - logging.debug('Molpro energy found is {0} Hartree'.format(E0)) + logging.debug('Molpro energy found is {0} Hartree'.format(e0)) # multiply E0 by correct constants - if E0 is not None: - E0 = E0 * constants.E_h * constants.Na - logging.debug('Molpro energy found is {0} J/mol'.format(E0)) - return E0 + if e0 is not None: + e0 *= constants.E_h * constants.Na + logging.debug('Molpro energy found is {0} J/mol'.format(e0)) + return e0 else: raise Exception('Unable to find energy in Molpro log file {0}.'.format(self.path)) @@ -346,7 +359,7 @@ def loadZeroPointEnergy(self): Load the unscaled zero-point energy in J/mol from a MolPro log file. """ - ZPE = None + zpe = None f = open(self.path, 'r') line = f.readline() @@ -357,15 +370,15 @@ def loadZeroPointEnergy(self): if 'Electronic Energy at 0 [K]:' in line: electronic_energy = float(line.split()[5]) line = f.readline() - EEplusZPE = float(line.split()[5]) - ZPE = (EEplusZPE-electronic_energy) * constants.E_h * constants.Na + ee_plus_zpe = float(line.split()[5]) + zpe = (ee_plus_zpe - electronic_energy) * constants.E_h * constants.Na line = f.readline() # Close file when finished f.close() - if ZPE is not None: - return ZPE + if zpe is not None: + return zpe else: raise Exception('Unable to find zero-point energy in Molpro log file. Make sure that the' ' keyword {frequencies, thermo, print,thermo} is included in the input file') @@ -389,3 +402,9 @@ def loadNegativeFrequency(self): raise Exception('Unable to find imaginary frequency in Molpro output file {0}'.format(self.path)) negativefrequency = -float(frequency) return negativefrequency + + def loadScanEnergies(self): + """ + Rotor scans are not implemented in Molpro + """ + raise NotImplementedError('Rotor scans not implemented in Molpro') diff --git a/arkane/molproTest.py b/arkane/molproTest.py index 85b59df3e1..49cd64edcc 100644 --- a/arkane/molproTest.py +++ b/arkane/molproTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -32,7 +32,7 @@ import unittest import os -from rmgpy.statmech import IdealGasTranslation, LinearRotor, NonlinearRotor, HarmonicOscillator, HinderedRotor +from rmgpy.statmech import IdealGasTranslation, NonlinearRotor, HarmonicOscillator, HinderedRotor import rmgpy.constants as constants from arkane.molpro import MolproLog @@ -52,10 +52,10 @@ def testLoadDzFromMolproLog_F12(self): energy can be properly read. """ - log=MolproLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_dz.out')) - E0=log.loadEnergy() + log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_f12_dz.out')) + e0 = log.loadEnergy() - self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.474353559604, 5) + self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -78.474353559604, 5) def testLoadQzFromMolproLog_F12(self): """ @@ -63,10 +63,10 @@ def testLoadQzFromMolproLog_F12(self): energy can be properly read. """ - log=MolproLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_qz.out')) - E0=log.loadEnergy() + log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'ethylene_f12_qz.out')) + e0 = log.loadEnergy() - self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.472682755635, 5) + self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -78.472682755635, 5) def testLoadRadFromMolproLog_F12(self): """ @@ -74,10 +74,10 @@ def testLoadRadFromMolproLog_F12(self): energy can be properly read. """ - log=MolproLog(os.path.join(os.path.dirname(__file__),'data','OH_f12.out')) - E0=log.loadEnergy() + log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'OH_f12.out')) + e0 = log.loadEnergy() - self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -75.663696424380, 5) + self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -75.663696424380, 5) def testLoadHOSIFromMolpro_log(self): """ @@ -85,38 +85,55 @@ def testLoadHOSIFromMolpro_log(self): molecular degrees of freedom can be properly read. """ - log = MolproLog(os.path.join(os.path.dirname(__file__),'data','HOSI_ccsd_t1.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True, spinMultiplicity=1) - E0 = log.loadEnergy() + log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'HOSI_ccsd_t1.out')) + conformer, unscaled_frequencies = log.loadConformer(spinMultiplicity=1) + e0 = log.loadEnergy() - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) - trans = [mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)][0] - rot = [mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)][0] - vib = [mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)][0] - Tlist = numpy.array([298.15], numpy.float64) + trans = [mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)][0] + rot = [mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)][0] + vib = [mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)][0] + t_list = numpy.array([298.15], numpy.float64) - self.assertAlmostEqual(trans.getPartitionFunction(Tlist), 9.175364e7, delta=1e1) - self.assertAlmostEqual(rot.getPartitionFunction(Tlist), 1.00005557e5, delta=1e-2) - self.assertAlmostEqual(vib.getPartitionFunction(Tlist), 1.9734989e0, delta=1e-4) + self.assertAlmostEqual(trans.getPartitionFunction(t_list), 9.175364e7, delta=1e1) + self.assertAlmostEqual(rot.getPartitionFunction(t_list), 1.00005557e5, delta=1e-2) + self.assertAlmostEqual(vib.getPartitionFunction(t_list), 1.9734989e0, delta=1e-4) - self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -768.275662, 4) + self.assertAlmostEqual(e0 / constants.Na / constants.E_h, -768.275662, 4) self.assertEqual(conformer.spinMultiplicity, 1) self.assertEqual(conformer.opticalIsomers, 1) + def test_load_non_f12_e0(self): + """ + Load E0 for CCSD(T) (without F12) from a molpro output file + """ + molpro_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'TS_CCSD(T)_no_F12_sp_molpro.out')) + e0 = molpro_log.loadEnergy() + self.assertAlmostEqual(e0, -301585968.58196217, places=7) + def test_load_mrci_e0(self): """ Load the MRCI and MRCI+Davidson energies from a molpro output file """ - mrci_log = MolproLog(os.path.join(os.path.dirname(__file__),'data','molpro_mrci.out')) - mrciq_log = MolproLog(os.path.join(os.path.dirname(__file__),'data','molpro_mrci+q.out')) - mrci_E0=mrci_log.loadEnergy() - mrciq_E0=mrciq_log.loadEnergy() - self.assertAlmostEqual(mrci_E0, -293217091.0381712, places=7) - self.assertAlmostEqual(mrciq_E0, -293284017.3925107, places=7) + mrci_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'molpro_mrci.out')) + mrciq_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'molpro_mrci+q.out')) + mrci_e0 = mrci_log.loadEnergy() + mrciq_e0 = mrciq_log.loadEnergy() + self.assertAlmostEqual(mrci_e0, -293217091.0381712, places=7) + self.assertAlmostEqual(mrciq_e0, -293284017.3925107, places=7) + + def test_load_negative_frequency(self): + """ + Load an imaginary frequency from a molpro output file + """ + freq_log = MolproLog(os.path.join(os.path.dirname(__file__), 'data', 'molpro_TS.out')) + imaginary_freq = freq_log.loadNegativeFrequency() + self.assertEqual(imaginary_freq, -1997.98) + if __name__ == '__main__': - unittest.main( testRunner = unittest.TextTestRunner(verbosity=2) ) + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/output.py b/arkane/output.py index f214ea938d..5c2106b8be 100644 --- a/arkane/output.py +++ b/arkane/output.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,7 +33,8 @@ """ import ast - + + ################################################################################ @@ -43,38 +44,39 @@ class PrettifyVisitor(ast.NodeVisitor): version of the code used to create the tree. Used by the :func:`prettify` function. """ - + def __init__(self, level=0, indent=4): self.string = '' self.level = level self.indent = indent - + def visit_Call(self, node): """ Return a pretty representation of the class or function call represented by `node`. """ result = node.func.id + '(\n' - + keywords = [] for keyword in node.keywords: keywords.append('{0}={1}'.format(keyword.arg, self.visit(keyword.value))) - result = '{0}({1})'.format(node.func.id, ', '.join(keywords)) - + result = '{0}({1})'.format(node.func.id, ', '.join(keywords)) + if len(result) > 80: result = node.func.id + '(\n' - + self.level += 1 for keyword in node.keywords: - result += '{2}{0} = {1},\n'.format(keyword.arg, self.visit(keyword.value), ' ' * (self.level * self.indent)) + result += '{2}{0} = {1},\n'.format(keyword.arg, self.visit(keyword.value), + ' ' * (self.level * self.indent)) self.level -= 1 result += ' ' * (self.level * self.indent) + ')' - + self.string = result - + return result - + def visit_List(self, node): """ Return a pretty representation of the list represented by `node`. @@ -93,19 +95,19 @@ def visit_List(self, node): result = '[{0}]'.format(', '.join([self.visit(e) for e in node.elts])) self.string = result return result - + def visit_Tuple(self, node): """ Return a pretty representation of the tuple represented by `node`. """ # If the tuple represents a quantity, keep it on one line isQuantity = True - if len(node.elts) == 0 or not isinstance(node.elts[0], (ast.Num,ast.List)) or ( - isinstance(node.elts[0], ast.List) and any([not isinstance(e, ast.Num) for e in node.elts[0].elts])): + if len(node.elts) == 0 or not isinstance(node.elts[0], (ast.Num, ast.List)) or ( + isinstance(node.elts[0], ast.List) and any([not isinstance(e, ast.Num) for e in node.elts[0].elts])): isQuantity = False elif len(node.elts) < 2 or not isinstance(node.elts[1], ast.Str): isQuantity = False - + if not isQuantity: # Split elements onto multiple lines result = '(\n' @@ -120,12 +122,13 @@ def visit_Tuple(self, node): result = '({0})'.format(', '.join([self.visit(e) for e in node.elts])) self.string = result return result - + def visit_Dict(self, node): """ Return a pretty representation of the dict represented by `node`. """ - if any([not isinstance(e, (ast.Str, ast.Num)) for e in node.keys]) or any([not isinstance(e, (ast.Str, ast.Num)) for e in node.values]): + if (any([not isinstance(e, (ast.Str, ast.Num)) for e in node.keys]) + or any([not isinstance(e, (ast.Str, ast.Num)) for e in node.values])): # Split elements onto multiple lines result = '{\n' self.level += 1 @@ -137,10 +140,11 @@ def visit_Dict(self, node): return result else: # Keep elements on one line - result = '{{{0}}}'.format(', '.join(['{0}: {1}'.format(self.visit(key), self.visit(value)) for key, value in zip(node.keys, node.values)])) + result = '{{{0}}}'.format(', '.join(['{0}: {1}'.format(self.visit(key), self.visit(value)) + for key, value in zip(node.keys, node.values)])) self.string = result return result - + def visit_Str(self, node): """ Return a pretty representation of the string represented by `node`. @@ -148,16 +152,17 @@ def visit_Str(self, node): result = repr(node.s) self.string = result return result - + def visit_Num(self, node): """ Return a pretty representation of the number represented by `node`. """ result = '{0:g}'.format(node.n) - #result = repr(node.n) + # result = repr(node.n) self.string = result return result + def prettify(string, indent=4): """ Return a "pretty" version of the given `string`, representing a snippet of diff --git a/arkane/pdep.py b/arkane/pdep.py index f5e54c505c..97dc28c394 100644 --- a/arkane/pdep.py +++ b/arkane/pdep.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -50,6 +50,7 @@ from arkane.output import prettify from arkane.sensitivity import PDepSensitivity as sa + ################################################################################ @@ -100,22 +101,22 @@ class PressureDependenceJob(object): RMG mode should be turned off by default except in RMG jobs. """ - - def __init__(self, network, - Tmin=None, Tmax=None, Tcount=0, Tlist=None, - Pmin=None, Pmax=None, Pcount=0, Plist=None, - maximumGrainSize=None, minimumGrainCount=0, - method=None, interpolationModel=None, maximumAtoms=None, - activeKRotor=True, activeJRotor=True, rmgmode=False, sensitivity_conditions=None): + + def __init__(self, network, + Tmin=None, Tmax=None, Tcount=0, Tlist=None, + Pmin=None, Pmax=None, Pcount=0, Plist=None, + maximumGrainSize=None, minimumGrainCount=0, + method=None, interpolationModel=None, maximumAtoms=None, + activeKRotor=True, activeJRotor=True, rmgmode=False, sensitivity_conditions=None): self.network = network - + self.Tmin = Tmin self.Tmax = Tmax self.Tcount = Tcount if Tlist is not None: self.Tlist = Tlist - self.Tmin = (numpy.min(self.Tlist.value_si),"K") - self.Tmax = (numpy.max(self.Tlist.value_si),"K") + self.Tmin = (numpy.min(self.Tlist.value_si), "K") + self.Tmax = (numpy.max(self.Tlist.value_si), "K") self.Tcount = len(self.Tlist.value_si) else: self.Tlist = None @@ -125,8 +126,8 @@ def __init__(self, network, self.Pcount = Pcount if Plist is not None: self.Plist = Plist - self.Pmin = (numpy.min(self.Plist.value_si)*1e-5,"bar") - self.Pmax = (numpy.max(self.Plist.value_si)*1e-5,"bar") + self.Pmin = (numpy.min(self.Plist.value_si) * 1e-5, "bar") + self.Pmax = (numpy.max(self.Plist.value_si) * 1e-5, "bar") self.Pcount = len(self.Plist.value_si) else: self.Plist = None @@ -136,11 +137,11 @@ def __init__(self, network, self.Emin = None self.Emax = None self.Elist = None - + self.method = method self.interpolationModel = interpolationModel self.maximumAtoms = maximumAtoms - + self.activeKRotor = activeKRotor self.activeJRotor = activeJRotor self.rmgmode = rmgmode @@ -152,56 +153,62 @@ def __init__(self, network, for condition in sensitivity_conditions] else: self.sensitivity_conditions = None - + if self.Tlist is None and self.Tmin is not None and self.Tmax is not None and self.Tcount is not None: self.generateTemperatureList() if self.Plist is None and self.Pmin is not None and self.Pmax is not None and self.Pcount is not None: self.generatePressureList() - + @property def Tmin(self): """The minimum temperature at which the computed k(T,P) values are valid, or ``None`` if not defined.""" return self._Tmin + @Tmin.setter def Tmin(self, value): self._Tmin = quantity.Temperature(value) - + @property def Tmax(self): """The maximum temperature at which the computed k(T,P) values are valid, or ``None`` if not defined.""" return self._Tmax + @Tmax.setter def Tmax(self, value): self._Tmax = quantity.Temperature(value) - + @property def Tlist(self): """The temperatures at which the k(T,P) values are computed.""" return self._Tlist + @Tlist.setter def Tlist(self, value): self._Tlist = quantity.Temperature(value) - + @property def Pmin(self): """The minimum pressure at which the computed k(T,P) values are valid, or ``None`` if not defined.""" return self._Pmin + @Pmin.setter def Pmin(self, value): self._Pmin = quantity.Pressure(value) - + @property def Pmax(self): """The maximum pressure at which the computed k(T,P) values are valid, or ``None`` if not defined.""" return self._Pmax + @Pmax.setter def Pmax(self, value): self._Pmax = quantity.Pressure(value) - + @property def Plist(self): """The pressures at which the k(T,P) values are computed.""" return self._Plist + @Plist.setter def Plist(self, value): self._Plist = quantity.Pressure(value) @@ -210,6 +217,7 @@ def Plist(self, value): def maximumGrainSize(self): """The maximum allowed energy grain size, or ``None`` if not defined.""" return self._maximumGrainSize + @maximumGrainSize.setter def maximumGrainSize(self, value): self._maximumGrainSize = quantity.Energy(value) @@ -219,26 +227,26 @@ def copy(self): Return a copy of the pressure dependence job. """ return PressureDependenceJob( - network = self.network, - Tmin = self.Tmax, - Tmax = self.Tmax, - Tcount = self.Tcount, - Tlist = self.Tlist, - Pmin = self.Pmin, - Pmax = self.Pmax, - Pcount = self.Pcount, - Plist = self.Plist, - maximumGrainSize = self.maximumGrainSize, - minimumGrainCount = self.minimumGrainCount, - method = self.method, - interpolationModel = self.interpolationModel, - activeKRotor = self.activeKRotor, - activeJRotor = self.activeJRotor, - rmgmode = self.rmgmode, + network=self.network, + Tmin=self.Tmax, + Tmax=self.Tmax, + Tcount=self.Tcount, + Tlist=self.Tlist, + Pmin=self.Pmin, + Pmax=self.Pmax, + Pcount=self.Pcount, + Plist=self.Plist, + maximumGrainSize=self.maximumGrainSize, + minimumGrainCount=self.minimumGrainCount, + method=self.method, + interpolationModel=self.interpolationModel, + activeKRotor=self.activeKRotor, + activeJRotor=self.activeJRotor, + rmgmode=self.rmgmode, ) def execute(self, outputFile, plot, format='pdf', print_summary=True): - + """Execute a PressureDependenceJob""" for config in self.network.isomers + self.network.reactants + self.network.products: for spec in config.species: if spec.conformer.E0 is None: @@ -248,17 +256,20 @@ def execute(self, outputFile, plot, format='pdf', print_summary=True): for reaction in self.network.pathReactions: transitionState = reaction.transitionState if transitionState.conformer and transitionState.conformer.E0 is None: - transitionState.conformer.E0 = (sum([spec.conformer.E0.value_si for spec in reaction.reactants]) + reaction.kinetics.Ea.value_si,"J/mol") + transitionState.conformer.E0 = (sum([spec.conformer.E0.value_si for spec in reaction.reactants]) + + reaction.kinetics.Ea.value_si, 'J/mol') logging.info('Approximated transitions state E0 for reaction {3} from kinetics ' - 'A={0}, n={1}, Ea={2} J/mol'.format(reaction.kinetics.A.value_si,reaction.kinetics.n.value_si,reaction.kinetics.Ea.value_si,reaction.label)) + 'A={0}, n={1}, Ea={2} J/mol'.format(reaction.kinetics.A.value_si, + reaction.kinetics.n.value_si, + reaction.kinetics.Ea.value_si, reaction.label)) if print_summary: self.network.printSummary() - + if outputFile is not None: self.draw(os.path.dirname(outputFile), format) - + self.initialize() - + self.K = self.network.calculateRateCoefficients(self.Tlist.value_si, self.Plist.value_si, self.method) self.fitInterpolationModels() @@ -276,7 +287,7 @@ def execute(self, outputFile, plot, format='pdf', print_summary=True): except (InvalidMicrocanonicalRateError, ModifiedStrongCollisionError) as exept: logging.warn("Could not complete the sensitivity analysis with a perturbation of {0}" " kcal/mol, trying {1} kcal/mol instead.".format( - perturbation, perturbation / 2.0)) + perturbation, perturbation / 2.0)) perturbation /= 2.0 else: break @@ -308,17 +319,18 @@ def generateTemperatureList(self): # Distribute temperatures on a Gauss-Chebyshev grid Tlist = numpy.zeros(Tcount, numpy.float64) for i in range(Tcount): - T = -math.cos((2*i+1) * math.pi / (2*self.Tcount)) - T = 2.0 / ((1.0/Tmax - 1.0/Tmin) * T + 1.0/Tmax + 1.0/Tmin) + T = -math.cos((2 * i + 1) * math.pi / (2 * self.Tcount)) + T = 2.0 / ((1.0 / Tmax - 1.0 / Tmin) * T + 1.0 / Tmax + 1.0 / Tmin) Tlist[i] = T - self.Tlist = (Tlist,"K") + self.Tlist = (Tlist, "K") else: # Distribute temperatures evenly on a T^-1 domain - Tlist = 1.0/numpy.linspace(1.0/Tmax, 1.0/Tmin, Tcount) - self.Tlist = (Tlist,"K") + Tlist = 1.0 / numpy.linspace(1.0 / Tmax, 1.0 / Tmin, Tcount) + self.Tlist = (Tlist, "K") return self.Tlist.value_si - + def initialize(self): + """Initialize a PressureDependenceJob""" for reaction in self.network.pathReactions: tunneling = reaction.transitionState.tunneling # throw descriptive error if tunneling not allowed @@ -328,12 +340,14 @@ def initialize(self): frequencies/quantum file""".format(reaction.label)) # add tunneling parameters if isinstance(tunneling, Wigner) and tunneling.frequency is None: - tunneling.frequency = (reaction.transitionState.frequency.value_si,"cm^-1") + tunneling.frequency = (reaction.transitionState.frequency.value_si, "cm^-1") elif isinstance(tunneling, Eckart) and tunneling.frequency is None: - tunneling.frequency = (reaction.transitionState.frequency.value_si,"cm^-1") - tunneling.E0_reac = (sum([reactant.conformer.E0.value_si for reactant in reaction.reactants])*0.001,"kJ/mol") - tunneling.E0_TS = (reaction.transitionState.conformer.E0.value_si*0.001,"kJ/mol") - tunneling.E0_prod = (sum([product.conformer.E0.value_si for product in reaction.products])*0.001,"kJ/mol") + tunneling.frequency = (reaction.transitionState.frequency.value_si, "cm^-1") + tunneling.E0_reac = (sum([reactant.conformer.E0.value_si + for reactant in reaction.reactants]) * 0.001, "kJ/mol") + tunneling.E0_TS = (reaction.transitionState.conformer.E0.value_si * 0.001, "kJ/mol") + tunneling.E0_prod = (sum([product.conformer.E0.value_si + for product in reaction.products]) * 0.001, "kJ/mol") elif tunneling is not None: if tunneling.frequency is not None: # Frequency was given by the user @@ -342,22 +356,22 @@ def initialize(self): raise ValueError('Unknown tunneling model {0!r} for path reaction {1}.'.format(tunneling, reaction)) maximumGrainSize = self.maximumGrainSize.value_si if self.maximumGrainSize is not None else 0.0 - + self.network.initialize( - Tmin = self.Tmin.value_si, - Tmax = self.Tmax.value_si, - Pmin = self.Pmin.value_si, - Pmax = self.Pmax.value_si, - maximumGrainSize = maximumGrainSize, - minimumGrainCount = self.minimumGrainCount, - activeJRotor = self.activeJRotor, - activeKRotor = self.activeKRotor, - rmgmode = self.rmgmode, + Tmin=self.Tmin.value_si, + Tmax=self.Tmax.value_si, + Pmin=self.Pmin.value_si, + Pmax=self.Pmax.value_si, + maximumGrainSize=maximumGrainSize, + minimumGrainCount=self.minimumGrainCount, + activeJRotor=self.activeJRotor, + activeKRotor=self.activeKRotor, + rmgmode=self.rmgmode, ) self.generateTemperatureList() self.generatePressureList() - + def generatePressureList(self): """ Returns an array of pressures based on the interpolation `model`, @@ -377,94 +391,111 @@ def generatePressureList(self): # Distribute pressures on a Gauss-Chebyshev grid Plist = numpy.zeros(Pcount, numpy.float64) for i in range(Pcount): - P = -math.cos((2*i+1) * math.pi / (2*self.Pcount)) - P = 10**(0.5 * ((math.log10(Pmax) - math.log10(Pmin)) * P + math.log10(Pmax) + math.log10(Pmin))) + P = -math.cos((2 * i + 1) * math.pi / (2 * self.Pcount)) + P = 10 ** (0.5 * ((math.log10(Pmax) - math.log10(Pmin)) * P + math.log10(Pmax) + math.log10(Pmin))) Plist[i] = P - self.Plist = (Plist*1e-5,"bar") + self.Plist = (Plist * 1e-5, "bar") else: # Distribute pressures evenly on a log domain Plist = 10.0 ** numpy.linspace(math.log10(Pmin), math.log10(Pmax), Pcount) - self.Plist = (Plist*1e-5,"bar") + self.Plist = (Plist * 1e-5, "bar") return self.Plist.value_si def fitInterpolationModels(self): - + """Fit all pressure dependent rates with interpolation models""" configurations = [] configurations.extend(self.network.isomers) configurations.extend(self.network.reactants) configurations.extend(self.network.products) - + self.network.netReactions = [] - + Nreac = self.network.Nisom + self.network.Nreac Nprod = Nreac + self.network.Nprod - + Tmin = self.Tmin.value_si Tmax = self.Tmax.value_si Tdata = self.Tlist.value_si Pmin = self.Pmin.value_si Pmax = self.Pmax.value_si Pdata = self.Plist.value_si - + for prod in range(Nprod): for reac in range(Nreac): - if reac == prod: continue - reaction = Reaction( - reactants = configurations[reac].species, - products = configurations[prod].species, - ) - - kdata = self.K[:,:,prod,reac].copy() + if reac == prod: + continue + reaction = Reaction(reactants=configurations[reac].species, + products=configurations[prod].species) + + kdata = self.K[:, :, prod, reac].copy() order = len(reaction.reactants) - kdata *= 1e6 ** (order-1) + kdata *= 1e6 ** (order - 1) kunits = {1: 's^-1', 2: 'cm^3/(mol*s)', 3: 'cm^6/(mol^2*s)'}[order] logging.debug('Fitting master eqn data to kinetics for reaction {}.'.format(reaction)) reaction.kinetics = self.fitInterpolationModel(Tdata, Pdata, kdata, kunits) - + self.network.netReactions.append(reaction) - + def fitInterpolationModel(self, Tdata, Pdata, kdata, kunits): - + """Fit an interpolation model to a pressure dependent rate""" Tmin = self.Tmin.value_si Tmax = self.Tmax.value_si Pmin = self.Pmin.value_si Pmax = self.Pmax.value_si - + model = self.interpolationModel[0].lower() - + if model == 'chebyshev': kinetics = Chebyshev().fitToData(Tdata, Pdata, kdata, kunits, - self.interpolationModel[1], self.interpolationModel[2], - Tmin, Tmax, Pmin, Pmax, - ) + self.interpolationModel[1], self.interpolationModel[2], + Tmin, Tmax, Pmin, Pmax, + ) elif model == 'pdeparrhenius': kinetics = PDepArrhenius().fitToData(Tdata, Pdata, kdata, kunits) else: raise Exception('Invalid interpolation model {0!r}.'.format(self.interpolationModel[0])) return kinetics - + def save(self, outputFile): - + """Save the output of a pressure dependent job""" logging.info('Saving pressure dependence results for network {0}...'.format(self.network.label)) f = open(outputFile, 'a') f_chemkin = open(os.path.join(os.path.dirname(outputFile), 'chem.inp'), 'a') - + Nreac = self.network.Nisom + self.network.Nreac Nprod = Nreac + self.network.Nprod Tlist = self.Tlist.value_si Plist = self.Plist.value_si Tcount = Tlist.shape[0] Pcount = Plist.shape[0] - + + f.write("#Thermo used: \n") + spcs = [] + for rxn in self.network.pathReactions: + spcs.extend(rxn.reactants) + spcs.extend(rxn.products) + for spc in spcs: + if spc.thermo: + f.write("#" + spc.label + " SMILES: " + spc.molecule[0].toSMILES() + "\n") + f.write("#" + spc.thermo.comment + "\n") + f.write("\n#Path Reactions used: \n") + for rxn in self.network.pathReactions: + if rxn.kinetics: + f.write("#" + str(rxn) + "\n") + for s in rxn.kinetics.comment.split("\n"): + f.write("#" + s + "\n") + f.write("\n") + count = 0 - printed_reactions = [] # list of rxns already printed + printed_reactions = [] # list of rxns already printed for prod in range(Nprod): for reac in range(Nreac): - if reac == prod: continue + if reac == prod: + continue reaction = self.network.netReactions[count] count += 1 # make sure we aren't double counting any reactions - if not any([reaction.isIsomorphic(other_rxn,checkOnlyLabel=True) \ + if not any([reaction.isIsomorphic(other_rxn, checkOnlyLabel=True) for other_rxn in printed_reactions]): duplicate = False # add reaction to printed reaction @@ -474,35 +505,35 @@ def save(self, outputFile): duplicate = True # write chemkin output. - string = writeKineticsEntry(reaction, speciesList=None, verbose=False, commented = duplicate) + string = writeKineticsEntry(reaction, speciesList=None, verbose=False, commented=duplicate) f_chemkin.write('{0}\n'.format(string)) # write to 'output.py' - kdata = self.K[:,:,prod,reac].copy() + kdata = self.K[:, :, prod, reac].copy() order = len(reaction.reactants) - kdata *= 1e6 ** (order-1) + kdata *= 1e6 ** (order - 1) kunits = {1: 's^-1', 2: 'cm^3/(mol*s)', 3: 'cm^6/(mol^2*s)'}[order] - + f.write('# =========== ') f.write('=========== ' * Pcount) f.write('\n') f.write('# T \ P ') - f.write(' '.join(['{0:11.3e}'.format(P*1e-5) for P in Plist])) + f.write(' '.join(['{0:11.3e}'.format(P * 1e-5) for P in Plist])) f.write('\n') f.write('# =========== ') f.write('=========== ' * Pcount) f.write('\n') - + for t in range(Tcount): f.write('# {0:11g}'.format(Tlist[t])) for p in range(Pcount): - f.write(' {0:11.3e}'.format(kdata[t,p])) + f.write(' {0:11.3e}'.format(kdata[t, p])) f.write('\n') - + f.write('# =========== ') f.write('=========== ' * Pcount) f.write('\n') - + string = 'pdepreaction(reactants={0!r}, products={1!r}, kinetics={2!r})'.format( [reactant.label for reactant in reaction.reactants], [product.label for product in reaction.products], @@ -511,14 +542,14 @@ def save(self, outputFile): pdep_function = '{0}\n\n'.format(prettify(string)) if duplicate: # add comments to the start of the string - pdep_function = '# ' + pdep_function.replace('\n','\n# ') + pdep_function = '# ' + pdep_function.replace('\n', '\n# ') f.write(pdep_function) f.close() f_chemkin.close() def plot(self, outputDirectory): - + """Plot pressure dependent rates""" # Skip this step if matplotlib is not installed try: import matplotlib.pyplot as plt @@ -534,57 +565,59 @@ def plot(self, outputDirectory): Plist = self.Plist.value_si Tcount = Tlist.shape[0] Pcount = Plist.shape[0] - + K = self.K - + count = 0 for prod in range(Nprod): for reac in range(Nreac): - if reac == prod: continue + if reac == prod: + continue reaction = self.network.netReactions[count] count += 1 - + reaction_str = '{0} {1} {2}'.format( ' + '.join([reactant.label for reactant in reaction.reactants]), '<=>' if prod < Nreac else '-->', ' + '.join([product.label for product in reaction.products]), ) - - fig = plt.figure(figsize=(10,6)) - + + fig = plt.figure(figsize=(10, 6)) + K2 = numpy.zeros((Tcount, Pcount)) if reaction.kinetics is not None: for t in range(Tcount): for p in range(Pcount): - K2[t,p] = reaction.kinetics.getRateCoefficient(Tlist[t], Plist[p]) - - K = self.K[:,:,prod,reac].copy() + K2[t, p] = reaction.kinetics.getRateCoefficient(Tlist[t], Plist[p]) + + K = self.K[:, :, prod, reac].copy() order = len(reaction.reactants) - K *= 1e6 ** (order-1) - K2 *= 1e6 ** (order-1) + K *= 1e6 ** (order - 1) + K2 *= 1e6 ** (order - 1) kunits = {1: 's^-1', 2: 'cm^3/(mol*s)', 3: 'cm^6/(mol^2*s)'}[order] - plt.subplot(1,2,1) + plt.subplot(1, 2, 1) for p in xrange(Pcount): - plt.semilogy(1000.0 / Tlist, K[:,p], color=cm(1.*p/(Pcount-1)), marker='o', linestyle='', - label=str('%.2e' % (Plist[p]/1e+5)) + ' bar') + plt.semilogy(1000.0 / Tlist, K[:, p], color=cm(1. * p / (Pcount - 1)), marker='o', linestyle='', + label=str('%.2e' % (Plist[p] / 1e+5)) + ' bar') if reaction.kinetics is not None: - plt.semilogy(1000.0 / Tlist, K2[:,p], color=cm(1.*p/(Pcount-1)), marker='', linestyle='-') - plt.xlabel('1000 / Temperature (1000/K)') + plt.semilogy(1000.0 / Tlist, K2[:, p], color=cm(1. * p / (Pcount - 1)), marker='', + linestyle='-') + plt.xlabel('1000 / Temperature (K^-1)') plt.ylabel('Rate coefficient ({0})'.format(kunits)) plt.title(reaction_str) plt.legend() - - plt.subplot(1,2,2) + + plt.subplot(1, 2, 2) for t in xrange(Tcount): - plt.loglog(Plist*1e-5, K[t,:], color=cm(1.*t/(Tcount-1)), marker='o', linestyle='', - label=str('%.0d' % Tlist[t]) + ' K') - plt.loglog(Plist*1e-5, K2[t,:], color=cm(1.*t/(Tcount-1)), marker='', linestyle='-') + plt.loglog(Plist * 1e-5, K[t, :], color=cm(1. * t / (Tcount - 1)), marker='o', linestyle='', + label=str('%.0d' % Tlist[t]) + ' K') + plt.loglog(Plist * 1e-5, K2[t, :], color=cm(1. * t / (Tcount - 1)), marker='', linestyle='-') plt.xlabel('Pressure (bar)') plt.ylabel('Rate coefficient ({0})'.format(kunits)) plt.title(reaction_str) plt.legend() - + fig.subplots_adjust(left=0.10, bottom=0.13, right=0.95, top=0.92, wspace=0.3, hspace=0.3) if not os.path.exists(os.path.join(outputDirectory, 'plots', '')): os.mkdir(os.path.join(outputDirectory, 'plots', '')) @@ -600,7 +633,7 @@ def draw(self, outputDirectory, format='pdf'): You may also generate different formats of drawings, by changing format to one of the following: `pdf`, `svg`, `png`. """ - + # Skip this step if cairo is not installed try: import cairocffi as cairo @@ -609,11 +642,11 @@ def draw(self, outputDirectory, format='pdf'): import cairo except ImportError: return - + from rmgpy.pdep.draw import NetworkDrawer - + path = os.path.join(outputDirectory, 'network.' + format) - + NetworkDrawer().draw(self.network, format=format, path=path) def saveInputFile(self, path): @@ -621,19 +654,19 @@ def saveInputFile(self, path): Save an Arkane input file for the pressure dependence job to `path` on disk. """ speciesList = self.network.getAllSpecies() - + # Add labels for species, reactions, transition states that don't have them for i, spec in enumerate(speciesList): if not spec.label: - spec.label = 'species{0:d}'.format(i+1) + spec.label = 'species{0:d}'.format(i + 1) for i, rxn in enumerate(self.network.pathReactions): if not rxn.label: - rxn.label = 'reaction{0:d}'.format(i+1) + rxn.label = 'reaction{0:d}'.format(i + 1) if not rxn.transitionState.label: - rxn.transitionState.label = 'TS{0:d}'.format(i+1) + rxn.transitionState.label = 'TS{0:d}'.format(i + 1) if not self.network.label: self.network.label = 'network' - + with open(path, 'w') as f: # Write species for spec in speciesList: @@ -656,11 +689,11 @@ def saveInputFile(self, path): if spec.transportData is not None: f.write(' collisionModel = {0!r},\n'.format(spec.transportData)) if spec.energyTransferModel is not None: - f.write(' energyTransferModel = {0!r},\n'.format(spec.energyTransferModel)) + f.write(' energyTransferModel = {0!r},\n'.format(spec.energyTransferModel)) if spec.thermo is not None: - f.write(' thermo = {0!r},\n'.format(spec.thermo)) + f.write(' thermo = {0!r},\n'.format(spec.thermo)) f.write(')\n\n') - + # Write transition states for rxn in self.network.pathReactions: ts = rxn.transitionState @@ -677,9 +710,9 @@ def saveInputFile(self, path): f.write(' spinMultiplicity = {0:d},\n'.format(ts.conformer.spinMultiplicity)) f.write(' opticalIsomers = {0:d},\n'.format(ts.conformer.opticalIsomers)) if ts.frequency is not None: - f.write(' frequency = {0!r},\n'.format(ts.frequency)) + f.write(' frequency = {0!r},\n'.format(ts.frequency)) f.write(')\n\n') - + # Write reactions for rxn in self.network.pathReactions: ts = rxn.transitionState @@ -698,7 +731,7 @@ def saveInputFile(self, path): if ts.tunneling is not None: f.write(' tunneling = {0!r},\n'.format(ts.tunneling.__class__.__name__)) f.write(')\n\n') - + # Write network f.write('network(\n') f.write(' label = {0!r},\n'.format(self.network.label)) @@ -715,7 +748,7 @@ def saveInputFile(self, path): f.write(' {0!r}: {1:g},\n'.format(str(spec), frac)) f.write(' },\n') f.write(')\n\n') - + # Write pressure dependence f.write('pressureDependence(\n') f.write(' label = {0!r},\n'.format(self.network.label)) diff --git a/arkane/pdepTest.py b/arkane/pdepTest.py index 8836642a3d..44103ded86 100644 --- a/arkane/pdepTest.py +++ b/arkane/pdepTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -52,18 +52,18 @@ class ArkaneTest(unittest.TestCase): """ @classmethod - def setUp(self): + def setUp(cls): """A function that is run ONCE before all unit tests in this class.""" - self.directory = os.path.join(settings['test_data.directory'], 'arkane', 'tst1', '') - self.input_file = os.path.join(self.directory, 'pdep_sa.py') + cls.directory = os.path.join(settings['test_data.directory'], 'arkane', 'tst1', '') + cls.input_file = os.path.join(cls.directory, 'pdep_sa.py') # clean working folder from all previous test output - dirs = [d for d in os.listdir(self.directory) if not os.path.isfile(os.path.join(self.directory, d))] + dirs = [d for d in os.listdir(cls.directory) if not os.path.isfile(os.path.join(cls.directory, d))] for d in dirs: shutil.rmtree(os.path.join(settings['test_data.directory'], 'arkane', 'tst1', d, '')) - files = [f for f in os.listdir(self.directory) if os.path.isfile(os.path.join(self.directory, f))] + files = [f for f in os.listdir(cls.directory) if os.path.isfile(os.path.join(cls.directory, f))] for f in files: - if not 'pdep_sa' in f: + if 'pdep_sa' not in f: os.remove(os.path.join(settings['test_data.directory'], 'arkane', 'tst1', f)) def testPDepJob(self): @@ -84,9 +84,9 @@ def testPDepJob(self): self.assertEquals(job.minimumGrainCount, 100) self.assertFalse(job.rmgmode) self.assertTrue(job.activeJRotor) - self.assertEquals(job.network.pathReactions[0].label,'acetylperoxy <=> hydroperoxylvinoxy') - self.assertAlmostEquals(job.network.pathReactions[0].transitionState.tunneling.E0_TS.value_si,-24267.2) - self.assertAlmostEquals(job.network.pathReactions[0].transitionState.tunneling.frequency.value_si,-1679.04) + self.assertEquals(job.network.pathReactions[0].label, 'acetylperoxy <=> hydroperoxylvinoxy') + self.assertAlmostEquals(job.network.pathReactions[0].transitionState.tunneling.E0_TS.value_si, -24267.2) + self.assertAlmostEquals(job.network.pathReactions[0].transitionState.tunneling.frequency.value_si, -1679.04) self.assertEquals(len(job.network.netReactions[0].reactants[0].conformer.modes), 6) # self.assertEquals(self.tst1.frequencyScaleFactor, 0.947) @@ -96,7 +96,7 @@ def testPDepJob(self): # Test the generated network reaction dictionary = {'hydroperoxylvinoxy': Species().fromSMILES('[CH2]C(=O)OO'), - 'acetylperoxy': Species().fromSMILES('CC(=O)O[O]')} + 'acetylperoxy': Species().fromSMILES('CC(=O)O[O]')} with open(os.path.join(self.directory, 'chem.inp'), 'r') as chem: reaction_list = readReactionsBlock(chem, dictionary) rxn = reaction_list[0] @@ -116,16 +116,16 @@ def testPDepJob(self): self.assertEquals(float(sa_coeff), -8.24e-6) @classmethod - def tearDown(self): + def tearDown(cls): """A function that is run ONCE after all unit tests in this class.""" - self.directory = os.path.join(settings['test_data.directory'], 'arkane', 'tst1', '') - self.input_file = os.path.join(self.directory, 'pdep_sa.py') + cls.directory = os.path.join(settings['test_data.directory'], 'arkane', 'tst1', '') + cls.input_file = os.path.join(cls.directory, 'pdep_sa.py') # clean working folder from all previous test output - dirs = [d for d in os.listdir(self.directory) if not os.path.isfile(os.path.join(self.directory, d))] + dirs = [d for d in os.listdir(cls.directory) if not os.path.isfile(os.path.join(cls.directory, d))] for d in dirs: shutil.rmtree(os.path.join(settings['test_data.directory'], 'arkane', 'tst1', d, '')) - files = [f for f in os.listdir(self.directory) if os.path.isfile(os.path.join(self.directory, f))] + files = [f for f in os.listdir(cls.directory) if os.path.isfile(os.path.join(cls.directory, f))] for f in files: - if not 'pdep_sa' in f: + if 'pdep_sa' not in f: os.remove(os.path.join(settings['test_data.directory'], 'arkane', 'tst1', f)) diff --git a/arkane/qchem.py b/arkane/qchem.py index 9791dd2022..5d1a054831 100644 --- a/arkane/qchem.py +++ b/arkane/qchem.py @@ -1,11 +1,16 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +""" +Arkane QChem module +Used to parse QChem output files +""" + ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -38,11 +43,13 @@ from rmgpy.statmech import IdealGasTranslation, NonlinearRotor, LinearRotor, HarmonicOscillator, Conformer from arkane.common import check_conformer_energy, get_element_mass +from arkane.log import Log + ################################################################################ -class QChemLog: +class QChemLog(Log): """ Represent an output file from QChem. The attribute `path` refers to the location on disk of the QChem output file of interest. Methods are provided @@ -51,7 +58,7 @@ class QChemLog: """ def __init__(self, path): - self.path = path + super(QChemLog, self).__init__(path) def getNumberOfAtoms(self): """ @@ -66,7 +73,8 @@ def getNumberOfAtoms(self): while line != '' and Natoms == 0: # Automatically determine the number of atoms if 'Standard Nuclear Orientation' in line and Natoms == 0: - for i in range(3): line = f.readline() + for i in range(3): + line = f.readline() while '----------------------------------------------------' not in line: Natoms += 1 line = f.readline() @@ -94,18 +102,18 @@ def loadForceConstantMatrix(self): while line != '': # Read force constant matrix if 'Final Hessian.' in line or 'Hessian of the SCF Energy' in line: - F = numpy.zeros((Nrows,Nrows), numpy.float64) + F = numpy.zeros((Nrows, Nrows), numpy.float64) for i in range(int(math.ceil(Nrows / 6.0))): # Header row line = f.readline() # Matrix element rows - for j in range(Nrows): #for j in range(i*6, Nrows): + for j in range(Nrows): # for j in range(i*6, Nrows): data = f.readline().split() - for k in range(len(data)-1): - F[j,i*6+k] = float(data[k+1]) - #F[i*5+k,j] = F[j,i*5+k] + for k in range(len(data) - 1): + F[j, i * 6 + k] = float(data[k + 1]) + # F[i*5+k,j] = F[j,i*5+k] # Convert from atomic units (Hartree/Bohr_radius^2) to J/m^2 - F *= 4.35974417e-18 / 5.291772108e-11**2 + F *= 4.35974417e-18 / 5.291772108e-11 ** 2 line = f.readline() # Close file when finished f.close() @@ -134,7 +142,8 @@ def loadGeometry(self): break if not completed_job: - raise InputError('Could not find a successfully completed QChem job in QChem output file {0}'.format(self.path)) + raise InputError( + 'Could not find a successfully completed QChem job in QChem output file {0}'.format(self.path)) # Now look for the geometry. # Will return the final geometry in the file under Standard Nuclear Orientation. @@ -142,11 +151,11 @@ def loadGeometry(self): for i in reversed(xrange(len(log))): line = log[i] if 'Standard Nuclear Orientation' in line: - for line in log[(i+3):]: + for line in log[(i + 3):]: if '------------' not in line: data = line.split() atom.append(data[1]) - coord.append([float(c) for c in data [2:]]) + coord.append([float(c) for c in data[2:]]) geometry_flag = True else: break @@ -166,16 +175,26 @@ def loadGeometry(self): return coord, number, mass - def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, symfromlog=None, label=''): + def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=None, label=''): """ Load the molecular degree of freedom data from an output file created as the result of a QChem "Freq" calculation. As QChem's guess of the external symmetry number is not always correct, you can use the `symmetry` parameter to substitute your own value; if not provided, the value in the QChem output file will be adopted. """ - modes = []; freq = []; mmass = []; rot = []; inertia = [] + modes = [] + freq = [] + mmass = [] + rot = [] + inertia = [] unscaled_frequencies = [] E0 = 0.0 + if opticalIsomers is None or symmetry is None: + _opticalIsomers, _symmetry = self.get_optical_isomers_and_symmetry_number() + if opticalIsomers is None: + opticalIsomers = _opticalIsomers + if symmetry is None: + symmetry = _symmetry f = open(self.path, 'r') line = f.readline() while line != '': @@ -184,7 +203,8 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym line = f.readline() if len(line.split()) == 2: spinMultiplicity = int(float(line.split()[1])) - logging.debug('Conformer {0} is assigned a spin multiplicity of {1}'.format(label,spinMultiplicity)) + logging.debug( + 'Conformer {0} is assigned a spin multiplicity of {1}'.format(label, spinMultiplicity)) # The rest of the data we want is in the Thermochemistry section of the output elif 'VIBRATIONAL ANALYSIS' in line: modes = [] @@ -213,13 +233,13 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym frequencies = frequencies[1:] unscaled_frequencies = frequencies - vibration = HarmonicOscillator(frequencies=(frequencies,"cm^-1")) + vibration = HarmonicOscillator(frequencies=(frequencies, "cm^-1")) # modes.append(vibration) freq.append(vibration) # Read molecular mass for external translational modes elif 'Molecular Mass:' in line: mass = float(line.split()[2]) - translation = IdealGasTranslation(mass=(mass,"amu")) + translation = IdealGasTranslation(mass=(mass, "amu")) # modes.append(translation) mmass.append(translation) @@ -227,11 +247,6 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym elif 'Eigenvalues --' in line: inertia = [float(d) for d in line.split()[-3:]] - # Read QChem's estimate of the external rotational symmetry number, which may very well be incorrect - elif 'Rotational Symmetry Number is' in line and symfromlog: - symmetry = int(float(line.split()[-1])) - logging.debug('Rotational Symmetry read from QChem is {}'.format(str(symmetry))) - # Read the next line in the file line = f.readline() @@ -239,8 +254,6 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym line = f.readline() if len(inertia): - if symmetry is None: - symmetry = 1 if inertia[0] == 0.0: # If the first eigenvalue is 0, the rotor is linear inertia.remove(0.0) @@ -262,7 +275,7 @@ def loadConformer(self, symmetry=None, spinMultiplicity=0, opticalIsomers=1, sym # Close file when finished f.close() modes = mmass + rot + freq - return Conformer(E0=(E0*0.001,"kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, + return Conformer(E0=(E0 * 0.001, "kJ/mol"), modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers), unscaled_frequencies def loadEnergy(self, frequencyScaleFactor=1.): @@ -271,22 +284,20 @@ def loadEnergy(self, frequencyScaleFactor=1.): in the file is returned. The zero-point energy is *not* included in the returned value. """ - E0 = None + e0 = None with open(self.path, 'r') as f: + a = b = 0 for line in f: if 'Final energy is' in line: - E0 = float(line.split()[3]) * constants.E_h * constants.Na - logging.debug('energy is {}'.format(str(E0))) - if E0 is None: - for line in f: - if 'Total energy in the final basis set' in line: - E0 = float(line.split()[8]) * constants.E_h * constants.Na - logging.debug('energy is {}'.format(str(E0))) - if E0 is None: + a = float(line.split()[3]) * constants.E_h * constants.Na + if 'Total energy in the final basis set' in line: + b = float(line.split()[8]) * constants.E_h * constants.Na + e0 = a or b + if e0 is None: raise InputError('Unable to find energy in QChem output file.') - return E0 - - def loadZeroPointEnergy(self,frequencyScaleFactor=1.): + return e0 + + def loadZeroPointEnergy(self): """ Load the unscaled zero-point energy in J/mol from a QChem output file. """ @@ -295,13 +306,12 @@ def loadZeroPointEnergy(self,frequencyScaleFactor=1.): for line in f: if 'Zero point vibrational energy' in line: ZPE = float(line.split()[4]) * 4184 # QChem's ZPE is in kcal/mol - # scaledZPE = ZPE * frequencyScaleFactor logging.debug('ZPE is {}'.format(str(ZPE))) if ZPE is not None: return ZPE else: raise InputError('Unable to find zero-point energy in QChem output file.') - + def loadScanEnergies(self): """ Extract the optimized energies in J/mol from a QChem log file, e.g. the @@ -328,14 +338,14 @@ def loadScanEnergies(self): Vlist = numpy.array(Vlist, numpy.float64) # check to see if the scanlog indicates that one of your reacting species may not be the lowest energy conformer check_conformer_energy(Vlist, self.path) - + # Adjust energies to be relative to minimum energy conformer # Also convert units from Hartree/particle to J/mol Vlist -= numpy.min(Vlist) Vlist *= constants.E_h * constants.Na - angle = numpy.arange(0.0, 2*math.pi+0.00001, 2*math.pi/(len(Vlist)-1), numpy.float64) + angle = numpy.arange(0.0, 2 * math.pi + 0.00001, 2 * math.pi / (len(Vlist) - 1), numpy.float64) return Vlist, angle - + def loadNegativeFrequency(self): """ Return the imaginary frequency from a transition state frequency diff --git a/arkane/qchemTest.py b/arkane/qchemTest.py index 0c567162b3..702f3c9ba8 100644 --- a/arkane/qchemTest.py +++ b/arkane/qchemTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -28,16 +28,15 @@ # # ############################################################################### -import numpy import unittest import os -from rmgpy.statmech import Conformer, IdealGasTranslation, LinearRotor, NonlinearRotor, HarmonicOscillator, HinderedRotor -import rmgpy.constants as constants -from external.wip import work_in_progress +from rmgpy.statmech import Conformer, IdealGasTranslation, LinearRotor, NonlinearRotor, HarmonicOscillator, \ + HinderedRotor from arkane.qchem import QChemLog + ################################################################################ @@ -46,79 +45,83 @@ class QChemTest(unittest.TestCase): Contains unit tests for the chempy.io.qchem module, used for reading and writing QChem files. """ + def testNumberOfAtomsFromQChemLog(self): """ Uses a QChem log files to test that number of atoms can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) self.assertEqual(log.getNumberOfAtoms(), 10) - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) - self.assertEqual(log.getNumberOfAtoms(), 2) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + self.assertEqual(log.getNumberOfAtoms(), 2) def testEnergyFromQChemLog(self): """ Uses a QChem log files to test that molecular energies can be properly read. - """ - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) - self.assertAlmostEqual(log.loadEnergy(), -310896203.5432524, 1e-5) - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) - self.assertAlmostEqual(log.loadEnergy(), -297402545.0217114, 1e-5) - + """ + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + self.assertAlmostEqual(log.loadEnergy(), -310896203.5432524, delta=1e-5) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + self.assertAlmostEqual(log.loadEnergy(), -297402545.0217114, delta=1e-5) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'CH4_sp_qchem.out')) + self.assertAlmostEqual(log.loadEnergy(), -106356735.53661588, delta=1e-5) + def testLoadVibrationsFromQChemLog(self): """ Uses a QChem log files to test that molecular energies can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) - self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 24) - self.assertEqual(conformer.modes[2]._frequencies.getValue()[5], 881.79) - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) - self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 1) - self.assertEqual(conformer.modes[2]._frequencies.getValue(), 2253.16) - + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + conformer, unscaled_frequencies = log.loadConformer() + self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 24) + self.assertEqual(conformer.modes[2]._frequencies.getValue()[5], 881.79) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + conformer, unscaled_frequencies = log.loadConformer() + self.assertEqual(len(conformer.modes[2]._frequencies.getValue()), 1) + self.assertEqual(conformer.modes[2]._frequencies.getValue(), 2253.16) + def testLoadNpropylModesFromQChemLog(self): """ Uses a QChem log file for npropyl to test that its molecular modes can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) - - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0) - + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + conformer, unscaled_frequencies = log.loadConformer() + + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) + def testSpinMultiplicityFromQChemLog(self): """ Uses a QChem log file for npropyl to test that its molecular degrees of freedom can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','npropyl.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'npropyl.out')) + conformer, unscaled_frequencies = log.loadConformer() self.assertEqual(conformer.spinMultiplicity, 2) - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + conformer, unscaled_frequencies = log.loadConformer() self.assertEqual(conformer.spinMultiplicity, 1) - + def testLoadCOModesFromQChemLog(self): """ Uses a QChem log file for CO to test that its molecular degrees of freedom can be properly read. """ - log = QChemLog(os.path.join(os.path.dirname(__file__),'data','co.out')) - conformer, unscaled_frequencies = log.loadConformer(symfromlog=True) + log = QChemLog(os.path.join(os.path.dirname(__file__), 'data', 'co.out')) + conformer, unscaled_frequencies = log.loadConformer() E0 = log.loadEnergy() - - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,IdealGasTranslation)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,LinearRotor)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,NonlinearRotor)]) == 0) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HarmonicOscillator)]) == 1) - self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode,HinderedRotor)]) == 0) + + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, IdealGasTranslation)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, LinearRotor)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, NonlinearRotor)]) == 0) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)]) == 1) + self.assertTrue(len([mode for mode in conformer.modes if isinstance(mode, HinderedRotor)]) == 0) + if __name__ == '__main__': - unittest.main( testRunner = unittest.TextTestRunner(verbosity=2) ) + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/sensitivity.py b/arkane/sensitivity.py index a3a176ce7a..63adf3f12e 100644 --- a/arkane/sensitivity.py +++ b/arkane/sensitivity.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -42,6 +42,7 @@ from rmgpy.species import TransitionState from rmgpy.pdep import Configuration + ################################################################################ @@ -106,12 +107,15 @@ def execute(self): self.plot() def perturb(self, species): + """Perturb a species' E0""" species.conformer.E0.value_si += self.perturbation.value_si def unperturb(self, species): + """Return the species' E0 to its original value""" species.conformer.E0.value_si -= self.perturbation.value_si # restore E0 to its original value def save(self): + """Save the SA results as tabulated data""" if not os.path.exists(self.sensitivity_path): os.mkdir(self.sensitivity_path) valid_chars = "-_.()<=> %s%s" % (string.ascii_letters, string.digits) @@ -124,7 +128,7 @@ def save(self): sa_f.write("Sensitivity analysis for reaction {0}\n\n" "The semi-normalized sensitivity coefficients are calculated as dln(r)/dE0\n" "by perturbing E0 of each well or TS by {1}, and are given in `mol/J` units.\n\n\n".format( - reaction_str, self.perturbation)) + reaction_str, self.perturbation)) reactants_label = ' + '.join([reactant.label for reactant in self.job.reaction.reactants]) ts_label = self.job.reaction.transitionState.label products_label = ' + '.join([reactant.label for reactant in self.job.reaction.products]) @@ -132,37 +136,38 @@ def save(self): sa_f.write('========================={0}=============================================\n' '| Direction | Well or TS {1}| Temperature (K) | Sensitivity coefficient |\n' '|-----------+------------{2}+-----------------+-------------------------|\n'.format( - '='*(max_label-10), ' '*(max_label-10), '-'*(max_label-10))) + '=' * (max_label - 10), ' ' * (max_label - 10), '-' * (max_label - 10))) for i, condition in enumerate(self.conditions): sa_f.write('| Forward | {0} {1}| {2:6.1f} | {3:+1.2e} |\n'.format( - reactants_label, ' '*(max_label - len(reactants_label)), condition.value_si, + reactants_label, ' ' * (max_label - len(reactants_label)), condition.value_si, self.f_sa_coefficients[self.job.reaction.reactants[0]][i])) for i, condition in enumerate(self.conditions): sa_f.write('| Forward | {0} {1}| {2:6.1f} | {3:+1.2e} |\n'.format( - products_label, ' '*(max_label - len(products_label)), condition.value_si, + products_label, ' ' * (max_label - len(products_label)), condition.value_si, self.f_sa_coefficients[self.job.reaction.products[0]][i])) for i, condition in enumerate(self.conditions): sa_f.write('| Forward | {0} {1}| {2:6.1f} | {3:+1.2e} |\n'.format( - ts_label, ' '*(max_label - len(ts_label)), condition.value_si, + ts_label, ' ' * (max_label - len(ts_label)), condition.value_si, self.f_sa_coefficients[self.job.reaction.transitionState][i])) sa_f.write('|-----------+------------{0}+-----------------+-------------------------|\n'.format( - '-'*(max_label-10))) + '-' * (max_label - 10))) for i, condition in enumerate(self.conditions): sa_f.write('| Reverse | {0} {1}| {2:6.1f} | {3:+1.2e} |\n'.format( - reactants_label, ' '*(max_label - len(reactants_label)), condition.value_si, + reactants_label, ' ' * (max_label - len(reactants_label)), condition.value_si, self.r_sa_coefficients[self.job.reaction.reactants[0]][i])) for i, condition in enumerate(self.conditions): sa_f.write('| Reverse | {0} {1}| {2:6.1f} | {3:+1.2e} |\n'.format( - products_label, ' '*(max_label - len(products_label)), condition.value_si, + products_label, ' ' * (max_label - len(products_label)), condition.value_si, self.r_sa_coefficients[self.job.reaction.products[0]][i])) for i, condition in enumerate(self.conditions): sa_f.write('| Reverse | {0} {1}| {2:6.1f} | {3:+1.2e} |\n'.format( - ts_label, ' '*(max_label - len(ts_label)), condition.value_si, + ts_label, ' ' * (max_label - len(ts_label)), condition.value_si, self.r_sa_coefficients[self.job.reaction.transitionState][i])) sa_f.write('========================={0}=============================================\n'.format( - '='*(max_label-10))) + '=' * (max_label - 10))) def plot(self): + """Plot the SA results as horizontal bars""" try: import matplotlib.pyplot as plt except ImportError: @@ -302,9 +307,11 @@ def perturb(self, entry, unperturb=False): 'J/mol') def unperturb(self, entry): + """A helper function for calling self.perturb cleanly when unperturbing""" self.perturb(entry, unperturb=True) def save(self, wells, transition_states): + """Save the SA output as tabulated data""" if not os.path.exists(os.path.join(self.output_directory, 'sensitivity', '')): os.mkdir(os.path.join(self.output_directory, 'sensitivity', '')) valid_chars = "-_.()<=>+ %s%s" % (string.ascii_letters, string.digits) @@ -315,31 +322,32 @@ def save(self, wells, transition_states): sa_f.write("Sensitivity analysis for network {0}\n\n" "The semi-normalized sensitivity coefficients are calculated as dln(r)/dE0\n" "by perturbing E0 of each well or TS by {1},\n and are given in `mol/J` units.\n\n\n".format( - network_str, self.perturbation)) + network_str, self.perturbation)) for rxn in self.job.network.netReactions: reactants_label = ' + '.join([reactant.label for reactant in rxn.reactants]) products_label = ' + '.join([reactant.label for reactant in rxn.products]) reaction_str = '{0} {1} {2}'.format(reactants_label, '<=>', products_label) - sa_f.write(' Sensitivity of network reaction '+reaction_str+' :'+'\n') + sa_f.write(' Sensitivity of network reaction ' + reaction_str + ' :' + '\n') max_label = 40 sa_f.write('========================={0}==================================================\n' '| Well or TS {1}| Temperature (K) | Pressure (bar) | Sensitivity coefficient |\n' '|------------{2}+-----------------+----------------+-------------------------|\n'.format( - '='*(max_label-10), ' '*(max_label-10), '-'*(max_label-10))) + '=' * (max_label - 10), ' ' * (max_label - 10), '-' * (max_label - 10))) for entry in wells + transition_states: if isinstance(entry, TransitionState): entry_label = '(TS) ' + entry.label elif isinstance(entry, Configuration): entry_label = ' + '.join([species.label for species in entry.species]) - entry_label += ' '*(max_label - len(entry_label)) + entry_label += ' ' * (max_label - len(entry_label)) for i, condition in enumerate(self.conditions): sa_f.write('| {0} | {1:6.1f} | {2:8.2f} | {3:+1.2e} |\n'.format( entry_label, condition[0].value_si, condition[1].value_si * 1e-5, self.sa_coefficients[str(rxn)][entry][i])) - sa_f.write('========================={0}==================================================\n\n\n'.format( - '='*(max_label-10))) + sa_f.write('========================={0}==================================================' + '\n\n\n'.format('=' * (max_label - 10))) def plot(self, wells, transition_states): + """Draw the SA results as horizontal bars""" try: import matplotlib.pyplot as plt except ImportError: @@ -357,13 +365,14 @@ def plot(self, wells, transition_states): min_sa = sa_condition if max_sa < sa_condition: max_sa = sa_condition - colors = ['b','g','r','c','m','y','k'] + colors = ['b', 'g', 'r', 'c', 'm', 'y', 'k'] for i, condition in enumerate(self.conditions): values = [self.sa_coefficients[str(rxn)][conf][i] for conf in wells + transition_states] y_pos = np.arange(len(labels)) if len(self.conditions) > 1: axis = ax[i] - else: axis = ax + else: + axis = ax axis.barh(y_pos, values, align='center', color=colors[i % len(colors)]) axis.set_yticks(y_pos) axis.set_yticklabels(labels) diff --git a/arkane/statmech.py b/arkane/statmech.py index e25ac080af..2111b1849c 100644 --- a/arkane/statmech.py +++ b/arkane/statmech.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -36,7 +36,7 @@ import os.path import math -import numpy +import numpy as np import logging from rdkit.Chem import GetPeriodicTable @@ -48,14 +48,18 @@ from rmgpy.statmech.vibration import Vibration, HarmonicOscillator from rmgpy.statmech.torsion import Torsion, HinderedRotor, FreeRotor from rmgpy.statmech.conformer import Conformer -from rmgpy.exceptions import InputError +from rmgpy.exceptions import InputError, StatmechError from rmgpy.quantity import Quantity +from rmgpy.molecule.molecule import Molecule from arkane.output import prettify +from arkane.log import Log from arkane.gaussian import GaussianLog from arkane.molpro import MolproLog from arkane.qchem import QChemLog from arkane.common import symbol_by_number +from arkane.common import ArkaneSpecies + ################################################################################ @@ -74,13 +78,13 @@ class ScanLog(object): } energyFactors = { 'J/mol': 1.0, - 'kJ/mol': 1.0/1000., - 'cal/mol': 1.0/4.184, - 'kcal/mol': 1.0/4184., - 'cm^-1': 1.0/(constants.h * constants.c * 100. * constants.Na), - 'hartree': 1.0/(constants.E_h * constants.Na), + 'kJ/mol': 1.0 / 1000., + 'cal/mol': 1.0 / 4.184, + 'kcal/mol': 1.0 / 4184., + 'cm^-1': 1.0 / (constants.h * constants.c * 100. * constants.Na), + 'hartree': 1.0 / (constants.E_h * constants.Na), } - + def __init__(self, path): self.path = path @@ -89,20 +93,20 @@ def load(self): Load the scan energies from the file. Returns arrays containing the angles (in radians) and energies (in J/mol). """ - angles = []; energies = [] - angleUnits = None; energyUnits = None - angleFactor = None; energyFactor = None - + angles, energies = [], [] + angleUnits, energyUnits, angleFactor, energyFactor = None, None, None, None + with open(self.path, 'r') as stream: for line in stream: line = line.strip() - if line == '': continue - + if line == '': + continue + tokens = line.split() if angleUnits is None or energyUnits is None: angleUnits = tokens[1][1:-1] energyUnits = tokens[3][1:-1] - + try: angleFactor = ScanLog.angleFactors[angleUnits] except KeyError: @@ -111,17 +115,17 @@ def load(self): energyFactor = ScanLog.energyFactors[energyUnits] except KeyError: raise ValueError('Invalid energy units {0!r}.'.format(energyUnits)) - + else: angles.append(float(tokens[0]) / angleFactor) energies.append(float(tokens[1]) / energyFactor) - - angles = numpy.array(angles) - energies = numpy.array(energies) + + angles = np.array(angles) + energies = np.array(energies) energies -= energies[0] - + return angles, energies - + def save(self, angles, energies, angleUnits='radians', energyUnits='kJ/mol'): """ Save the scan energies to the file using the given `angles` in radians @@ -129,7 +133,7 @@ def save(self, angles, energies, angleUnits='radians', energyUnits='kJ/mol'): use the given `angleUnits` for angles and `energyUnits` for energies. """ assert len(angles) == len(energies) - + try: angleFactor = ScanLog.angleFactors[angleUnits] except KeyError: @@ -138,7 +142,7 @@ def save(self, angles, energies, angleUnits='radians', energyUnits='kJ/mol'): energyFactor = ScanLog.energyFactors[energyUnits] except KeyError: raise ValueError('Invalid energy units {0!r}.'.format(energyUnits)) - + with open(self.path, 'w') as stream: stream.write('{0:>24} {1:>24}\n'.format( 'Angle ({0})'.format(angleUnits), @@ -147,15 +151,18 @@ def save(self, angles, energies, angleUnits='radians', energyUnits='kJ/mol'): for angle, energy in zip(angles, energies): stream.write('{0:23.10f} {1:23.10f}\n'.format(angle * angleFactor, energy * energyFactor)) + ################################################################################ -def hinderedRotor(scanLog, pivots, top, symmetry, fit='best'): +def hinderedRotor(scanLog, pivots, top, symmetry=None, fit='best'): + """Read a hindered rotor directive, and return the attributes in a list""" return [scanLog, pivots, top, symmetry, fit] -def freeRotor(pivots,top,symmetry): - return [pivots,top,symmetry] +def freeRotor(pivots, top, symmetry): + """Read a free rotor directive, and return the attributes in a list""" + return [pivots, top, symmetry] class StatMechJob(object): @@ -164,6 +171,7 @@ class StatMechJob(object): to compute and save the statistical mechanics information for a single species or transition state. """ + def __init__(self, species, path): self.species = species self.path = path @@ -175,30 +183,47 @@ def __init__(self, species, path): self.atomEnergies = None self.supporting_info = [self.species.label] self.bonds = None - - def execute(self, outputFile=None, plot=False): + self.arkane_species = ArkaneSpecies(species=species) + + def execute(self, outputFile=None, plot=False, pdep=False): """ Execute the statistical mechanics job, saving the results to the given `outputFile` on disk. """ - self.load() + self.load(pdep) if outputFile is not None: self.save(outputFile) logging.debug('Finished statmech job for species {0}.'.format(self.species)) logging.debug(repr(self.species)) - - def load(self): + + def load(self, pdep=False): """ Load the statistical mechanics parameters for each conformer from the associated files on disk. Creates :class:`Conformer` objects for each conformer and appends them to the list of conformers on the species object. """ - logging.info('Loading statistical mechanics parameters for {0}...'.format(self.species.label)) - path = self.path - TS = isinstance(self.species, TransitionState) - + is_ts = isinstance(self.species, TransitionState) + _, file_extension = os.path.splitext(path) + if file_extension in ['.yml', '.yaml']: + self.arkane_species.load_yaml(path=path, species=self.species, pdep=pdep) + self.species.conformer = self.arkane_species.conformer + if is_ts: + self.species.frequency = self.arkane_species.imaginary_frequency + else: + self.species.transportData = self.arkane_species.transport_data + self.species.energyTransferModel = self.arkane_species.energy_transfer_model + if self.arkane_species.adjacency_list is not None: + self.species.molecule = [Molecule().fromAdjacencyList(adjlist=self.arkane_species.adjacency_list)] + elif self.arkane_species.inchi is not None: + self.species.molecule = [Molecule().fromInChI(inchistr=self.arkane_species.inchi)] + elif self.arkane_species.smiles is not None: + self.species.molecule = [Molecule().fromSMILES(smilesstr=self.arkane_species.smiles)] + return + + logging.info('Loading statistical mechanics parameters for {0}...'.format(self.species.label)) + global_context = { '__builtins__': None, } @@ -215,13 +240,13 @@ def load(self): 'ScanLog': ScanLog, 'Log': Log } - + directory = os.path.abspath(os.path.dirname(path)) - + with open(path, 'r') as f: try: exec f in global_context, local_context - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError): logging.error('The species file {0} was invalid:'.format(path)) raise @@ -230,31 +255,28 @@ def load(self): self.bonds = local_context['bonds'] except KeyError: self.bonds = {} - + try: linear = local_context['linear'] - symfromlog = False except KeyError: - externalSymmetry = None - symfromlog = True + linear = None try: externalSymmetry = local_context['externalSymmetry'] - symfromlog = False except KeyError: externalSymmetry = None - symfromlog = True - + try: spinMultiplicity = local_context['spinMultiplicity'] except KeyError: spinMultiplicity = 0 - + try: opticalIsomers = local_context['opticalIsomers'] except KeyError: - raise InputError('Required attribute "opticalIsomers" not found in species file {0!r}.'.format(path)) - + logging.debug('No opticalIsomers provided, estimating them from the quantum file.') + opticalIsomers = None + try: energy = local_context['energy'] except KeyError: @@ -268,10 +290,9 @@ def load(self): '{1!r}.'.format(self.modelChemistry, path)) E0_withZPE, E0 = None, None energyLog = None - if isinstance(energy, Log): - energy.determine_qm_software(os.path.join(directory, energy.path)) - energyLog = energy.software_log - elif isinstance(energy, (GaussianLog,QChemLog,MolproLog)): + if isinstance(energy, Log) and not isinstance(energy, (GaussianLog, QChemLog, MolproLog)): + energyLog = determine_qm_software(os.path.join(directory, energy.path)) + elif isinstance(energy, (GaussianLog, QChemLog, MolproLog)): energyLog = energy energyLog.path = os.path.join(directory, energyLog.path) elif isinstance(energy, float): @@ -279,81 +300,85 @@ def load(self): elif isinstance(energy, tuple) and len(energy) == 2: # this is likely meant to be a quantity object with ZPE already accounted for energy_temp = Quantity(energy) - E0_withZPE = energy_temp.value_si # in J/mol + E0_withZPE = energy_temp.value_si # in J/mol elif isinstance(energy, tuple) and len(energy) == 3: if energy[2] == 'E0': energy_temp = Quantity(energy[:2]) - E0 = energy_temp.value_si / constants.E_h / constants.Na# convert J/mol to Hartree + E0 = energy_temp.value_si / constants.E_h / constants.Na # convert J/mol to Hartree elif energy[2] == 'E0-ZPE': energy_temp = Quantity(energy[:2]) - E0_withZPE = energy_temp.value_si # in J/mol + E0_withZPE = energy_temp.value_si # in J/mol else: - raise InputError('The third argument for E0 energy value should '\ - 'be E0 (for energy w/o ZPE) or E0-ZPE. Value '\ - 'entered {0}'.format(energy[2])) + raise InputError('The third argument for E0 energy value should be E0 (for energy w/o ZPE) or E0-ZPE. ' + 'Value entered: {0}'.format(energy[2])) try: geomLog = local_context['geometry'] except KeyError: raise InputError('Required attribute "geometry" not found in species file {0!r}.'.format(path)) - if isinstance(geomLog, Log): - geomLog.determine_qm_software(os.path.join(directory, geomLog.path)) - geomLog = geomLog.software_log + if isinstance(geomLog, Log) and not isinstance(energy, (GaussianLog, QChemLog, MolproLog)): + geomLog = determine_qm_software(os.path.join(directory, geomLog.path)) else: geomLog.path = os.path.join(directory, geomLog.path) - + try: statmechLog = local_context['frequencies'] except KeyError: raise InputError('Required attribute "frequencies" not found in species file {0!r}.'.format(path)) - if isinstance(statmechLog, Log): - statmechLog.determine_qm_software(os.path.join(directory, statmechLog.path)) - statmechLog = statmechLog.software_log + if isinstance(statmechLog, Log) and not isinstance(energy, (GaussianLog, QChemLog, MolproLog)): + statmechLog = determine_qm_software(os.path.join(directory, statmechLog.path)) else: statmechLog.path = os.path.join(directory, statmechLog.path) - + if 'frequencyScaleFactor' in local_context: logging.warning('Ignoring frequency scale factor in species file {0!r}.'.format(path)) - - try: - rotors = local_context['rotors'] - except KeyError: - rotors = [] - # But don't consider hindered rotors if flag is not set - if not self.includeHinderedRotors: - rotors = [] + rotors = [] + if self.includeHinderedRotors: + try: + rotors = local_context['rotors'] + except KeyError: + pass - #If hindered/free rotors are included in Statmech job, ensure that the same (freq) log file is used for + # If hindered/free rotors are included in Statmech job, ensure that the same (freq) log file is used for # both the species's optimized geometry and Hessian. This approach guarantees that the geometry and Hessian - #will be defined in the same Cartesian coordinate system ("Input Orientation", as opposed to "Standard Orientation", - #or something else). Otherwise, if the geometry and Hessian are read from different log files, it is very easy - #for them to be defined in different coordinate systems, unless the user is very careful. The current implementation - #only performs this check for Gaussian logs. If QChem logs are used, only a warning is output reminding the user - #to ensure the geometry and Hessian are defined in consistent coordinates. + # will be defined in the same Cartesian coordinate system ("Input Orientation", as opposed to + # "Standard Orientation", or something else). Otherwise, if the geometry and Hessian are read from different + # log files, it is very easy for them to be defined in different coordinate systems, unless the user is very + # careful. The current implementation only performs this check for Gaussian logs. If QChem logs are used, only + # a warning is output reminding the user to ensure the geometry and Hessian are defined in consistent + # coordinates. if len(rotors) > 0: if isinstance(statmechLog, GaussianLog): if statmechLog.path != geomLog.path: raise InputError('For {0!r}, the geometry log, {1!r}, and frequency log, {2!r}, are not the same.' - ' In order to ensure the geometry and Hessian of {0!r} are defined in consistent coordinate systems' - ' for hindered/free rotor projection, either use the frequency log for both geometry and frequency,' - ' or remove rotors.'.format(self.species.label,geomLog.path,statmechLog.path)) + ' In order to ensure the geometry and Hessian of {0!r} are defined in consistent' + ' coordinate systems for hindered/free rotor projection, either use the frequency' + ' log for both geometry and frequency, or remove rotors.'.format( + self.species.label, geomLog.path, statmechLog.path)) elif isinstance(statmechLog, QChemLog): - logging.warning('QChem log will be used for Hessian of {0!r}. ' - 'Please verify that the geometry and Hessian of {0!r} are defined in the same coordinate system'.format(self.species.label)) + logging.warning('QChem log will be used for Hessian of {0!r}. Please verify that the geometry' + ' and Hessian of {0!r} are defined in the same coordinate system'.format( + self.species.label)) logging.debug(' Reading molecular degrees of freedom...') conformer, unscaled_frequencies = statmechLog.loadConformer(symmetry=externalSymmetry, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers, - symfromlog=symfromlog, label=self.species.label) + translational_mode_exists = False for mode in conformer.modes: if isinstance(mode, (LinearRotor, NonlinearRotor)): self.supporting_info.append(mode) break + if isinstance(mode, (Translation, IdealGasTranslation)): + translational_mode_exists = True if unscaled_frequencies: self.supporting_info.append(unscaled_frequencies) + if not translational_mode_exists: + # Sometimes the translational mode is not appended to modes for monoatomic species + conformer.modes.append(IdealGasTranslation(mass=self.species.molecularWeight)) + if conformer.spinMultiplicity == 0: raise ValueError("Could not read spin multiplicity from log file {0},\n" "please specify the multiplicity in the input file.".format(self.path)) @@ -374,9 +399,9 @@ def load(self): if isinstance(self.species, Species): self.species.props['elementCounts'] = atoms - conformer.coordinates = (coordinates,"angstroms") + conformer.coordinates = (coordinates, "angstroms") conformer.number = number - conformer.mass = (mass,"amu") + conformer.mass = (mass, "amu") logging.debug(' Reading energy...') if E0_withZPE is None: @@ -384,7 +409,7 @@ def load(self): if E0 is None: E0 = energyLog.loadEnergy(self.frequencyScaleFactor) else: - E0 = E0 * constants.E_h * constants.Na # Hartree/particle to J/mol + E0 = E0 * constants.E_h * constants.Na # Hartree/particle to J/mol if not self.applyAtomEnergyCorrections: logging.warning('Atom corrections are not being used. Do not trust energies and thermo.') E0 = applyEnergyCorrections(E0, @@ -394,7 +419,11 @@ def load(self): atomEnergies=self.atomEnergies, applyAtomEnergyCorrections=self.applyAtomEnergyCorrections, applyBondEnergyCorrections=self.applyBondEnergyCorrections) - ZPE = statmechLog.loadZeroPointEnergy() * self.frequencyScaleFactor + if len(number) > 1: + ZPE = statmechLog.loadZeroPointEnergy() * self.frequencyScaleFactor + else: + # Monoatomic species don't have frequencies + ZPE = 0.0 logging.debug('Corrected minimum energy is {0} J/mol'.format(E0)) # The E0_withZPE at this stage contains the ZPE E0_withZPE = E0 + ZPE @@ -402,11 +431,11 @@ def load(self): logging.debug(' Scaling factor used = {0:g}'.format(self.frequencyScaleFactor)) logging.debug(' ZPE (0 K) = {0:g} kcal/mol'.format(ZPE / 4184.)) logging.debug(' E0 (0 K) = {0:g} kcal/mol'.format(E0_withZPE / 4184.)) - - conformer.E0 = (E0_withZPE*0.001,"kJ/mol") - + + conformer.E0 = (E0_withZPE * 0.001, "kJ/mol") + # If loading a transition state, also read the imaginary frequency - if TS: + if is_ts: neg_freq = statmechLog.loadNegativeFrequency() self.species.frequency = (neg_freq * self.frequencyScaleFactor, "cm^-1") self.supporting_info.append(neg_freq) @@ -418,96 +447,114 @@ def load(self): F = statmechLog.loadForceConstantMatrix() if F is not None and len(mass) > 1 and len(rotors) > 0: - + logging.debug(' Fitting {0} hindered rotors...'.format(len(rotors))) rotorCount = 0 for q in rotors: + symmetry = None if len(q) == 3: + # No potential scan is given, this is a free rotor pivots, top, symmetry = q inertia = conformer.getInternalReducedMomentOfInertia(pivots, top) * constants.Na * 1e23 - rotor = FreeRotor(inertia=(inertia,"amu*angstrom^2"),symmetry=symmetry) + rotor = FreeRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry) conformer.modes.append(rotor) rotorCount += 1 - elif len(q) == 5: - scanLog, pivots, top, symmetry, fit = q + elif len(q) in [4, 5]: + # This is a hindered rotor + if len(q) == 5: + scanLog, pivots, top, symmetry, fit = q + elif len(q) == 4: + # the symmetry number will be derived from the scan + scanLog, pivots, top, fit = q # Load the hindered rotor scan energies - if isinstance(scanLog, Log): - scanLog.determine_qm_software(os.path.join(directory, scanLog.path)) - scanLog = scanLog.software_log + if isinstance(scanLog, Log) and not isinstance(energy, (GaussianLog, QChemLog, MolproLog)): + scanLog = determine_qm_software(os.path.join(directory, scanLog.path)) if isinstance(scanLog, GaussianLog): scanLog.path = os.path.join(directory, scanLog.path) - Vlist, angle = scanLog.loadScanEnergies() - scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format(self.species.label, rotorCount+1))) - scanLogOutput.save(angle, Vlist) + v_list, angle = scanLog.loadScanEnergies() + scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format( + self.species.label, rotorCount + 1))) + scanLogOutput.save(angle, v_list) elif isinstance(scanLog, QChemLog): scanLog.path = os.path.join(directory, scanLog.path) - Vlist, angle = scanLog.loadScanEnergies() - scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format(self.species.label, rotorCount+1))) - scanLogOutput.save(angle, Vlist) + v_list, angle = scanLog.loadScanEnergies() + scanLogOutput = ScanLog(os.path.join(directory, '{0}_rotor_{1}.txt'.format( + self.species.label, rotorCount + 1))) + scanLogOutput.save(angle, v_list) elif isinstance(scanLog, ScanLog): scanLog.path = os.path.join(directory, scanLog.path) - angle, Vlist = scanLog.load() + angle, v_list = scanLog.load() else: - raise Exception('Invalid log file type {0} for scan log.'.format(scanLog.__class__)) - + raise InputError('Invalid log file type {0} for scan log.'.format(scanLog.__class__)) + + if symmetry is None: + symmetry = determine_rotor_symmetry(v_list, self.species.label, pivots) inertia = conformer.getInternalReducedMomentOfInertia(pivots, top) * constants.Na * 1e23 - - cosineRotor = HinderedRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) - cosineRotor.fitCosinePotentialToData(angle, Vlist) - fourierRotor = HinderedRotor(inertia=(inertia,"amu*angstrom^2"), symmetry=symmetry) - fourierRotor.fitFourierPotentialToData(angle, Vlist) - - Vlist_cosine = numpy.zeros_like(angle) - Vlist_fourier = numpy.zeros_like(angle) + + cosineRotor = HinderedRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry) + cosineRotor.fitCosinePotentialToData(angle, v_list) + fourierRotor = HinderedRotor(inertia=(inertia, "amu*angstrom^2"), symmetry=symmetry) + fourierRotor.fitFourierPotentialToData(angle, v_list) + + Vlist_cosine = np.zeros_like(angle) + Vlist_fourier = np.zeros_like(angle) for i in range(angle.shape[0]): Vlist_cosine[i] = cosineRotor.getPotential(angle[i]) Vlist_fourier[i] = fourierRotor.getPotential(angle[i]) - - if fit=='cosine': - rotor=cosineRotor + + if fit == 'cosine': + rotor = cosineRotor rotorCount += 1 conformer.modes.append(rotor) - elif fit =='fourier': - rotor=fourierRotor + elif fit == 'fourier': + rotor = fourierRotor rotorCount += 1 conformer.modes.append(rotor) - elif fit =='best': - - rms_cosine = numpy.sqrt(numpy.sum((Vlist_cosine - Vlist) * (Vlist_cosine - Vlist)) / (len(Vlist) - 1)) / 4184. - rms_fourier = numpy.sqrt(numpy.sum((Vlist_fourier - Vlist) * (Vlist_fourier - Vlist))/ (len(Vlist) - 1)) / 4184. - + elif fit == 'best': + rms_cosine = np.sqrt(np.sum((Vlist_cosine - v_list) * (Vlist_cosine - v_list)) / + (len(v_list) - 1)) / 4184. + rms_fourier = np.sqrt(np.sum((Vlist_fourier - v_list) * (Vlist_fourier - v_list)) / + (len(v_list) - 1)) / 4184. + # Keep the rotor with the most accurate potential rotor = cosineRotor if rms_cosine < rms_fourier else fourierRotor # However, keep the cosine rotor if it is accurate enough, the # fourier rotor is not significantly more accurate, and the cosine - # rotor has the correct symmetry - if rms_cosine < 0.05 and rms_cosine / rms_fourier < 2.0 and rms_cosine / rms_fourier < 4.0 and symmetry == cosineRotor.symmetry: + # rotor has the correct symmetry + if rms_cosine < 0.05 and rms_cosine / rms_fourier < 2.0 and rms_cosine / rms_fourier < 4.0 \ + and symmetry == cosineRotor.symmetry: rotor = cosineRotor - + conformer.modes.append(rotor) - - self.plotHinderedRotor(angle, Vlist, cosineRotor, fourierRotor, rotor, rotorCount, directory) - + + self.plotHinderedRotor(angle, v_list, cosineRotor, fourierRotor, rotor, rotorCount, directory) + rotorCount += 1 - + logging.debug(' Determining frequencies from reduced force constant matrix...') - frequencies = numpy.array(projectRotors(conformer, F, rotors, linear, TS)) + frequencies = np.array(projectRotors(conformer, F, rotors, linear, is_ts, label=self.species.label)) elif len(conformer.modes) > 2: if len(rotors) > 0: - logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for Gaussian to generate the force constant matrix, if running Molpro include keyword print, hessian') + logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already' + ' present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for' + ' Gaussian to generate the force constant matrix, if running Molpro include keyword print,' + ' hessian') frequencies = conformer.modes[2].frequencies.value_si - rotors = numpy.array([]) + rotors = np.array([]) else: if len(rotors) > 0: - logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for Gaussian to generate the force constant matrix, if running Molpro include keyword print, hessian') - frequencies = numpy.array([]) - rotors = numpy.array([]) + logging.warn('Force Constant Matrix Missing Ignoring rotors, if running Gaussian if not already' + ' present you need to add the keyword iop(7/33=1) in your Gaussian frequency job for' + ' Gaussian to generate the force constant matrix, if running Molpro include keyword print,' + ' hessian') + frequencies = np.array([]) + rotors = np.array([]) for mode in conformer.modes: if isinstance(mode, HarmonicOscillator): - mode.frequencies = (frequencies * self.frequencyScaleFactor,"cm^-1") - + mode.frequencies = (frequencies * self.frequencyScaleFactor, "cm^-1") + self.species.conformer = conformer def save(self, outputFile): @@ -515,39 +562,37 @@ def save(self, outputFile): Save the results of the statistical mechanics job to the file located at `path` on disk. """ - + logging.info('Saving statistical mechanics parameters for {0}...'.format(self.species.label)) f = open(outputFile, 'a') conformer = self.species.conformer - coordinates = conformer.coordinates.value_si * 1e10 number = conformer.number.value_si - + f.write('# Coordinates for {0} in Input Orientation (angstroms):\n'.format(self.species.label)) for i in range(coordinates.shape[0]): - x = coordinates[i,0] - y = coordinates[i,1] - z = coordinates[i,2] + x = coordinates[i, 0] + y = coordinates[i, 1] + z = coordinates[i, 2] f.write('# {0} {1:9.4f} {2:9.4f} {3:9.4f}\n'.format(symbol_by_number[number[i]], x, y, z)) - - string = 'conformer(label={0!r}, E0={1!r}, modes={2!r}, spinMultiplicity={3:d}, opticalIsomers={4:d}'.format( - self.species.label, + + result = 'conformer(label={0!r}, E0={1!r}, modes={2!r}, spinMultiplicity={3:d}, opticalIsomers={4:d}'.format( + self.species.label, conformer.E0, conformer.modes, conformer.spinMultiplicity, conformer.opticalIsomers, ) try: - string += ', frequency={0!r}'.format(self.species.frequency) - except AttributeError: pass - string += ')' - - f.write('{0}\n\n'.format(prettify(string))) - + result += ', frequency={0!r}'.format(self.species.frequency) + except AttributeError: + pass + result += ')' + f.write('{0}\n\n'.format(prettify(result))) f.close() - def plotHinderedRotor(self, angle, Vlist, cosineRotor, fourierRotor, rotor, rotorIndex, directory): + def plotHinderedRotor(self, angle, v_list, cosineRotor, fourierRotor, rotor, rotorIndex, directory): """ Plot the potential for the rotor, along with its cosine and Fourier series potential fits. The plot is saved to a set of files of the form @@ -557,34 +602,36 @@ def plotHinderedRotor(self, angle, Vlist, cosineRotor, fourierRotor, rotor, roto import pylab except ImportError: return - - phi = numpy.arange(0, 6.3, 0.02, numpy.float64) - Vlist_cosine = numpy.zeros_like(phi) - Vlist_fourier = numpy.zeros_like(phi) + + phi = np.arange(0, 6.3, 0.02, np.float64) + Vlist_cosine = np.zeros_like(phi) + Vlist_fourier = np.zeros_like(phi) for i in range(phi.shape[0]): Vlist_cosine[i] = cosineRotor.getPotential(phi[i]) Vlist_fourier[i] = fourierRotor.getPotential(phi[i]) - - fig = pylab.figure(figsize=(6,5)) - pylab.plot(angle, Vlist / 4184., 'ok') + + fig = pylab.figure(figsize=(6, 5)) + pylab.plot(angle, v_list / 4184., 'ok') linespec = '-r' if rotor is cosineRotor else '--r' pylab.plot(phi, Vlist_cosine / 4184., linespec) linespec = '-b' if rotor is fourierRotor else '--b' pylab.plot(phi, Vlist_fourier / 4184., linespec) pylab.legend(['scan', 'cosine', 'fourier'], loc=1) - pylab.xlim(0, 2*constants.pi) + pylab.xlim(0, 2 * constants.pi) pylab.xlabel('Angle') pylab.ylabel('Potential (kcal/mol)') - pylab.title('{0} hindered rotor #{1:d}'.format(self.species.label, rotorIndex+1)) - + pylab.title('{0} hindered rotor #{1:d}'.format(self.species.label, rotorIndex + 1)) + axes = fig.get_axes()[0] - axes.set_xticks([float(j*constants.pi/4) for j in range(0,9)]) - axes.set_xticks([float(j*constants.pi/8) for j in range(0,17)], minor=True) - axes.set_xticklabels(['$0$', '$\pi/4$', '$\pi/2$', '$3\pi/4$', '$\pi$', '$5\pi/4$', '$3\pi/2$', '$7\pi/4$', '$2\pi$']) - - pylab.savefig(os.path.join(directory, '{0}_rotor_{1:d}.pdf'.format(self.species.label, rotorIndex+1))) + axes.set_xticks([float(j * constants.pi / 4) for j in range(0, 9)]) + axes.set_xticks([float(j * constants.pi / 8) for j in range(0, 17)], minor=True) + axes.set_xticklabels( + ['$0$', '$\pi/4$', '$\pi/2$', '$3\pi/4$', '$\pi$', '$5\pi/4$', '$3\pi/2$', '$7\pi/4$', '$2\pi$']) + + pylab.savefig(os.path.join(directory, '{0}_rotor_{1:d}.pdf'.format(self.species.label, rotorIndex + 1))) pylab.close() + ################################################################################ @@ -596,9 +643,9 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds, is consistent with the normal gas-phase reference states. `atoms` is a dictionary associating element symbols with the number of that element in the molecule. The atom energies are in Hartrees, which are from single - atom calculations using corresponding model chemistries. - - The assumption for the multiplicity of each atom is: + atom calculations using corresponding model chemistries. + + The assumption for the multiplicity of each atom is: H doublet, C triplet, O triplet, N quartet, S triplet, P quartet, I doublet. `bonds` is a dictionary associating bond types with the number @@ -607,126 +654,183 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds, if applyAtomEnergyCorrections: # Spin orbit correction (SOC) in Hartrees - # Values taken from ref 22 of http://dx.doi.org/10.1063/1.477794 and converted to hartrees - # Values in millihartree are also available (with fewer significant figures) from table VII of http://dx.doi.org/10.1063/1.473182 - # Iodine SOC calculated as a weighted average of the electronic spin splittings of the lowest energy state. The splittings are - # obtained from Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 - SOC = {'H': 0.0, 'N': 0.0, 'O': -0.000355, 'C': -0.000135, 'S': -0.000893, 'P': 0.0, 'I':-0.011547226,} + # Values taken from ref 22 of http://dx.doi.org/10.1063/1.477794 and converted to Hartrees + # Values in milli-Hartree are also available (with fewer significant figures) from table VII of + # http://dx.doi.org/10.1063/1.473182 + # Iodine SOC calculated as a weighted average of the electronic spin splittings of the lowest energy state. + # The splittings are obtained from Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. + # Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 + SOC = {'H': 0.0, 'N': 0.0, 'O': -0.000355, 'C': -0.000135, 'S': -0.000893, 'P': 0.0, 'I': -0.011547226, } # Step 1: Reference all energies to a model chemistry-independent basis # by subtracting out that model chemistry's atomic energies # All model chemistries here should be lower-case because the user input is changed to lower-case if atomEnergies is None: - # Note: If your model chemistry does not include spin orbit coupling, you should add the corrections to the energies here - if modelChemistry.startswith('cbs-qb3'): # only check start of string to allow different bond corrections (see below) - atomEnergies = {'H':-0.499818 + SOC['H'], 'N':-54.520543 + SOC['N'], 'O':-74.987624+ SOC['O'], 'C':-37.785385+ SOC['C'], 'P':-340.817186+ SOC['P'], 'S': -397.657360+ SOC['S']} + # Note: If your model chemistry does not include spin orbit coupling, you should add the corrections + # to the energies here + if modelChemistry.startswith('cbs-qb3'): + # only check start of string to allow different bond corrections (see below) + atomEnergies = {'H': -0.499818 + SOC['H'], 'N': -54.520543 + SOC['N'], 'O': -74.987624 + SOC['O'], + 'C': -37.785385 + SOC['C'], 'P': -340.817186 + SOC['P'], 'S': -397.657360 + SOC['S']} elif modelChemistry == 'm06-2x/cc-pvtz': - atomEnergies = {'H':-0.498135 + SOC['H'], 'N':-54.586780 + SOC['N'], 'O':-75.064242+ SOC['O'], 'C':-37.842468+ SOC['C'], 'P':-341.246985+ SOC['P'], 'S': -398.101240+ SOC['S']} + atomEnergies = {'H': -0.498135 + SOC['H'], 'N': -54.586780 + SOC['N'], 'O': -75.064242 + SOC['O'], + 'C': -37.842468 + SOC['C'], 'P': -341.246985 + SOC['P'], 'S': -398.101240 + SOC['S']} elif modelChemistry == 'g3': - atomEnergies = {'H':-0.5010030, 'N':-54.564343, 'O':-75.030991, 'C':-37.827717, 'P':-341.116432, 'S': -397.961110} - elif modelChemistry == 'm08so/mg3s*': # * indicates that the grid size used in the [QChem] electronic - #structure calculation utilized 75 radial points and 434 angular points - #(i.e,, this is specified in the $rem section of the [qchem] input file as: XC_GRID 000075000434) - atomEnergies = {'H':-0.5017321350 + SOC['H'], 'N':-54.5574039365 + SOC['N'], 'O':-75.0382931348+ SOC['O'], 'C':-37.8245648740+ SOC['C'], 'P':-341.2444299005+ SOC['P'], 'S':-398.0940312227+ SOC['S'] } + atomEnergies = {'H': -0.5010030, 'N': -54.564343, 'O': -75.030991, 'C': -37.827717, 'P': -341.116432, + 'S': -397.961110} + elif modelChemistry == 'm08so/mg3s*': + # * indicates that the grid size used in the [QChem] electronic + # structure calculation utilized 75 radial points and 434 angular points + # (i.e,, this is specified in the $rem section of the [qchem] input file as: XC_GRID 000075000434) + atomEnergies = {'H': -0.5017321350 + SOC['H'], 'N': -54.5574039365 + SOC['N'], + 'O': -75.0382931348 + SOC['O'], 'C': -37.8245648740 + SOC['C'], + 'P': -341.2444299005 + SOC['P'], 'S': -398.0940312227 + SOC['S']} elif modelChemistry == 'klip_1': - atomEnergies = {'H':-0.50003976 + SOC['H'], 'N':-54.53383153 + SOC['N'], 'O':-75.00935474+ SOC['O'], 'C':-37.79266591+ SOC['C']} + atomEnergies = {'H': -0.50003976 + SOC['H'], 'N': -54.53383153 + SOC['N'], 'O': -75.00935474 + SOC['O'], + 'C': -37.79266591 + SOC['C']} elif modelChemistry == 'klip_2': - #Klip QCI(tz,qz) - atomEnergies = {'H':-0.50003976 + SOC['H'], 'N':-54.53169400 + SOC['N'], 'O':-75.00714902+ SOC['O'], 'C':-37.79060419+ SOC['C']} + # Klip QCI(tz,qz) + atomEnergies = {'H': -0.50003976 + SOC['H'], 'N': -54.53169400 + SOC['N'], 'O': -75.00714902 + SOC['O'], + 'C': -37.79060419 + SOC['C']} elif modelChemistry == 'klip_3': - #Klip QCI(dz,tz) - atomEnergies = {'H':-0.50005578 + SOC['H'], 'N':-54.53128140 + SOC['N'], 'O':-75.00356581+ SOC['O'], 'C':-37.79025175+ SOC['C']} + # Klip QCI(dz,tz) + atomEnergies = {'H': -0.50005578 + SOC['H'], 'N': -54.53128140 + SOC['N'], 'O': -75.00356581 + SOC['O'], + 'C': -37.79025175 + SOC['C']} elif modelChemistry == 'klip_2_cc': - #Klip CCSD(T)(tz,qz) - atomEnergies = {'H':-0.50003976 + SOC['H'], 'O':-75.00681155+ SOC['O'], 'C':-37.79029443+ SOC['C']} + # Klip CCSD(T)(tz,qz) + atomEnergies = {'H': -0.50003976 + SOC['H'], 'O': -75.00681155 + SOC['O'], 'C': -37.79029443 + SOC['C']} elif modelChemistry == 'ccsd(t)-f12/cc-pvdz-f12_h-tz': - atomEnergies = {'H':-0.499946213243 + SOC['H'], 'N':-54.526406291655 + SOC['N'], 'O':-74.995458316117+ SOC['O'], 'C':-37.788203485235+ SOC['C']} + atomEnergies = {'H': -0.499946213243 + SOC['H'], 'N': -54.526406291655 + SOC['N'], + 'O': -74.995458316117 + SOC['O'], 'C': -37.788203485235 + SOC['C']} elif modelChemistry == 'ccsd(t)-f12/cc-pvdz-f12_h-qz': - atomEnergies = {'H':-0.499994558325 + SOC['H'], 'N':-54.526406291655 + SOC['N'], 'O':-74.995458316117+ SOC['O'], 'C':-37.788203485235+ SOC['C']} + atomEnergies = {'H': -0.499994558325 + SOC['H'], 'N': -54.526406291655 + SOC['N'], + 'O': -74.995458316117 + SOC['O'], 'C': -37.788203485235 + SOC['C']} # We are assuming that SOC is included in the Bond Energy Corrections elif modelChemistry == 'ccsd(t)-f12/cc-pvdz-f12': - atomEnergies = {'H':-0.499811124128, 'N':-54.526406291655, 'O':-74.995458316117, 'C':-37.788203485235, 'S':-397.663040369707} + atomEnergies = {'H': -0.499811124128, 'N': -54.526406291655, 'O': -74.995458316117, + 'C': -37.788203485235, 'S': -397.663040369707} elif modelChemistry == 'ccsd(t)-f12/cc-pvtz-f12': - atomEnergies = {'H':-0.499946213243, 'N':-54.53000909621, 'O':-75.004127673424, 'C':-37.789862146471, 'S':-397.675447487865} + atomEnergies = {'H': -0.499946213243, 'N': -54.53000909621, 'O': -75.004127673424, + 'C': -37.789862146471, 'S': -397.675447487865} elif modelChemistry == 'ccsd(t)-f12/cc-pvqz-f12': - atomEnergies = {'H':-0.499994558325, 'N':-54.530515226371, 'O':-75.005600062003, 'C':-37.789961656228, 'S':-397.676719774973} + atomEnergies = {'H': -0.499994558325, 'N': -54.530515226371, 'O': -75.005600062003, + 'C': -37.789961656228, 'S': -397.676719774973} elif modelChemistry == 'ccsd(t)-f12/cc-pcvdz-f12': - atomEnergies = {'H':-0.499811124128 + SOC['H'], 'N':-54.582137180344 + SOC['N'], 'O':-75.053045547421 + SOC['O'], 'C':-37.840869118707+ SOC['C']} + atomEnergies = {'H': -0.499811124128 + SOC['H'], 'N': -54.582137180344 + SOC['N'], + 'O': -75.053045547421 + SOC['O'], 'C': -37.840869118707 + SOC['C']} elif modelChemistry == 'ccsd(t)-f12/cc-pcvtz-f12': - atomEnergies = {'H':-0.499946213243 + SOC['H'], 'N':-54.588545831900 + SOC['N'], 'O':-75.065995072347 + SOC['O'], 'C':-37.844662139972+ SOC['C']} + atomEnergies = {'H': -0.499946213243 + SOC['H'], 'N': -54.588545831900 + SOC['N'], + 'O': -75.065995072347 + SOC['O'], 'C': -37.844662139972 + SOC['C']} elif modelChemistry == 'ccsd(t)-f12/cc-pcvqz-f12': - atomEnergies = {'H':-0.499994558325 + SOC['H'], 'N':-54.589137594139+ SOC['N'], 'O':-75.067412234737+ SOC['O'], 'C':-37.844893820561+ SOC['C']} + atomEnergies = {'H': -0.499994558325 + SOC['H'], 'N': -54.589137594139 + SOC['N'], + 'O': -75.067412234737 + SOC['O'], 'C': -37.844893820561 + SOC['C']} elif modelChemistry == 'ccsd(t)-f12/cc-pvtz-f12(-pp)': - atomEnergies = {'H':-0.499946213243 + SOC['H'], 'N':-54.53000909621 + SOC['N'], 'O':-75.004127673424 + SOC['O'], 'C':-37.789862146471 + SOC['C'], 'S':-397.675447487865 + SOC['S'], 'I':-294.81781766 + SOC['I']} - #ccsd(t)/aug-cc-pvtz(-pp) atomic energies were fit to a set of 8 small molecules: CH4, CH3OH, H2S, H2O, SO2, HI, I2, CH3I + atomEnergies = {'H': -0.499946213243 + SOC['H'], 'N': -54.53000909621 + SOC['N'], + 'O': -75.004127673424 + SOC['O'], 'C': -37.789862146471 + SOC['C'], + 'S': -397.675447487865 + SOC['S'], 'I': -294.81781766 + SOC['I']} + # ccsd(t)/aug-cc-pvtz(-pp) atomic energies were fit to a set of 8 small molecules: + # CH4, CH3OH, H2S, H2O, SO2, HI, I2, CH3I elif modelChemistry == 'ccsd(t)/aug-cc-pvtz(-pp)': - atomEnergies = {'H':-0.499821176024 + SOC['H'], 'O':-74.96738492 + SOC['O'], 'C':-37.77385697 + SOC['C'], 'S':-397.6461604 + SOC['S'], 'I':-294.7958443 + SOC['I']} - - elif modelChemistry == 'ccsd(t)-f12/aug-cc-pvdz': # note that all atom corrections but S are fitted, the correction for S is calculated - atomEnergies = {'H':-0.499459066131 + SOC['H'], 'N':-54.524279516472 + SOC['N'], 'O':-74.992097308083+ SOC['O'], 'C':-37.786694171716+ SOC['C'], 'S':-397.648733842400 + SOC['S']} + atomEnergies = {'H': -0.499821176024 + SOC['H'], 'O': -74.96738492 + SOC['O'], + 'C': -37.77385697 + SOC['C'], 'S': -397.6461604 + SOC['S'], + 'I': -294.7958443 + SOC['I']} + + elif modelChemistry == 'ccsd(t)-f12/aug-cc-pvdz': + # note that all atom corrections but S are fitted, the correction for S is calculated + atomEnergies = {'H': -0.499459066131 + SOC['H'], 'N': -54.524279516472 + SOC['N'], + 'O': -74.992097308083 + SOC['O'], 'C': -37.786694171716 + SOC['C'], + 'S': -397.648733842400 + SOC['S']} elif modelChemistry == 'ccsd(t)-f12/aug-cc-pvtz': - atomEnergies = {'H':-0.499844820798 + SOC['H'], 'N':-54.527419359906 + SOC['N'], 'O':-75.000001429806 + SOC['O'], 'C':-37.788504810868 + SOC['C'], 'S':-397.666903000231 + SOC['S']} + atomEnergies = {'H': -0.499844820798 + SOC['H'], 'N': -54.527419359906 + SOC['N'], + 'O': -75.000001429806 + SOC['O'], 'C': -37.788504810868 + SOC['C'], + 'S': -397.666903000231 + SOC['S']} elif modelChemistry == 'ccsd(t)-f12/aug-cc-pvqz': - atomEnergies = {'H':-0.499949526073 + SOC['H'], 'N':-54.529569719016 + SOC['N'], 'O':-75.004026586610+ SOC['O'], 'C':-37.789387892348+ SOC['C'], 'S':-397.671214204994 + SOC['S']} - + atomEnergies = {'H': -0.499949526073 + SOC['H'], 'N': -54.529569719016 + SOC['N'], + 'O': -75.004026586610 + SOC['O'], 'C': -37.789387892348 + SOC['C'], + 'S': -397.671214204994 + SOC['S']} elif modelChemistry == 'b-ccsd(t)-f12/cc-pvdz-f12': - atomEnergies = {'H':-0.499811124128 + SOC['H'], 'N':-54.523269942190 + SOC['N'], 'O':-74.990725918500 + SOC['O'], 'C':-37.785409916465 + SOC['C'], 'S': -397.658155086033 + SOC['S']} + atomEnergies = {'H': -0.499811124128 + SOC['H'], 'N': -54.523269942190 + SOC['N'], + 'O': -74.990725918500 + SOC['O'], 'C': -37.785409916465 + SOC['C'], + 'S': -397.658155086033 + SOC['S']} elif modelChemistry == 'b-ccsd(t)-f12/cc-pvtz-f12': - atomEnergies = {'H':-0.499946213243 + SOC['H'], 'N':-54.528135889213 + SOC['N'], 'O':-75.001094055506 + SOC['O'], 'C':-37.788233578503 + SOC['C'], 'S':-397.671745425929 + SOC['S']} + atomEnergies = {'H': -0.499946213243 + SOC['H'], 'N': -54.528135889213 + SOC['N'], + 'O': -75.001094055506 + SOC['O'], 'C': -37.788233578503 + SOC['C'], + 'S': -397.671745425929 + SOC['S']} elif modelChemistry == 'b-ccsd(t)-f12/cc-pvqz-f12': - atomEnergies = {'H':-0.499994558325 + SOC['H'], 'N':-54.529425753163 + SOC['N'], 'O':-75.003820485005 + SOC['O'], 'C':-37.789006506290 + SOC['C'], 'S':-397.674145126931 + SOC['S']} + atomEnergies = {'H': -0.499994558325 + SOC['H'], 'N': -54.529425753163 + SOC['N'], + 'O': -75.003820485005 + SOC['O'], 'C': -37.789006506290 + SOC['C'], + 'S': -397.674145126931 + SOC['S']} elif modelChemistry == 'b-ccsd(t)-f12/cc-pcvdz-f12': - atomEnergies = {'H':-0.499811124128 + SOC['H'], 'N':-54.578602780288 + SOC['N'], 'O':-75.048064317367+ SOC['O'], 'C':-37.837592033417+ SOC['C']} + atomEnergies = {'H': -0.499811124128 + SOC['H'], 'N': -54.578602780288 + SOC['N'], + 'O': -75.048064317367 + SOC['O'], 'C': -37.837592033417 + SOC['C']} elif modelChemistry == 'b-ccsd(t)-f12/cc-pcvtz-f12': - atomEnergies = {'H':-0.499946213243 + SOC['H'], 'N':-54.586402551258 + SOC['N'], 'O':-75.062767632757+ SOC['O'], 'C':-37.842729156944+ SOC['C']} + atomEnergies = {'H': -0.499946213243 + SOC['H'], 'N': -54.586402551258 + SOC['N'], + 'O': -75.062767632757 + SOC['O'], 'C': -37.842729156944 + SOC['C']} elif modelChemistry == 'b-ccsd(t)-f12/cc-pcvqz-f12': - atomEnergies = {'H':-0.49999456 + SOC['H'], 'N':-54.587781507581 + SOC['N'], 'O':-75.065397706471+ SOC['O'], 'C':-37.843634971592+ SOC['C']} + atomEnergies = {'H': -0.49999456 + SOC['H'], 'N': -54.587781507581 + SOC['N'], + 'O': -75.065397706471 + SOC['O'], 'C': -37.843634971592 + SOC['C']} elif modelChemistry == 'b-ccsd(t)-f12/aug-cc-pvdz': - atomEnergies = {'H':-0.499459066131 + SOC['H'], 'N':-54.520475581942 + SOC['N'], 'O':-74.986992215049+ SOC['O'], 'C':-37.783294495799+ SOC['C']} + atomEnergies = {'H': -0.499459066131 + SOC['H'], 'N': -54.520475581942 + SOC['N'], + 'O': -74.986992215049 + SOC['O'], 'C': -37.783294495799 + SOC['C']} elif modelChemistry == 'b-ccsd(t)-f12/aug-cc-pvtz': - atomEnergies = {'H':-0.499844820798 + SOC['H'], 'N':-54.524927371700 + SOC['N'], 'O':-74.996328829705+ SOC['O'], 'C':-37.786320700792+ SOC['C']} + atomEnergies = {'H': -0.499844820798 + SOC['H'], 'N': -54.524927371700 + SOC['N'], + 'O': -74.996328829705 + SOC['O'], 'C': -37.786320700792 + SOC['C']} elif modelChemistry == 'b-ccsd(t)-f12/aug-cc-pvqz': - atomEnergies = {'H':-0.499949526073 + SOC['H'], 'N':-54.528189769291 + SOC['N'], 'O':-75.001879610563+ SOC['O'], 'C':-37.788165047059+ SOC['C']} + atomEnergies = {'H': -0.499949526073 + SOC['H'], 'N': -54.528189769291 + SOC['N'], + 'O': -75.001879610563 + SOC['O'], 'C': -37.788165047059 + SOC['C']} elif modelChemistry == 'mp2_rmp2_pvdz': - atomEnergies = {'H':-0.49927840 + SOC['H'], 'N':-54.46141996 + SOC['N'], 'O':-74.89408254+ SOC['O'], 'C':-37.73792713+ SOC['C']} + atomEnergies = {'H': -0.49927840 + SOC['H'], 'N': -54.46141996 + SOC['N'], 'O': -74.89408254 + SOC['O'], + 'C': -37.73792713 + SOC['C']} elif modelChemistry == 'mp2_rmp2_pvtz': - atomEnergies = {'H':-0.49980981 + SOC['H'], 'N':-54.49615972 + SOC['N'], 'O':-74.95506980+ SOC['O'], 'C':-37.75833104+ SOC['C']} + atomEnergies = {'H': -0.49980981 + SOC['H'], 'N': -54.49615972 + SOC['N'], 'O': -74.95506980 + SOC['O'], + 'C': -37.75833104 + SOC['C']} elif modelChemistry == 'mp2_rmp2_pvqz': - atomEnergies = {'H':-0.49994557 + SOC['H'], 'N':-54.50715868 + SOC['N'], 'O':-74.97515364+ SOC['O'], 'C':-37.76533215+ SOC['C']} + atomEnergies = {'H': -0.49994557 + SOC['H'], 'N': -54.50715868 + SOC['N'], 'O': -74.97515364 + SOC['O'], + 'C': -37.76533215 + SOC['C']} elif modelChemistry == 'ccsd-f12/cc-pvdz-f12': - atomEnergies = {'H':-0.499811124128 + SOC['H'], 'N':-54.524325513811 + SOC['N'], 'O':-74.992326577897+ SOC['O'], 'C':-37.786213495943+ SOC['C']} + atomEnergies = {'H': -0.499811124128 + SOC['H'], 'N': -54.524325513811 + SOC['N'], + 'O': -74.992326577897 + SOC['O'], 'C': -37.786213495943 + SOC['C']} elif modelChemistry == 'ccsd(t)-f12/cc-pvdz-f12_noscale': - atomEnergies = {'H':-0.499811124128 + SOC['H'], 'N':-54.526026290887 + SOC['N'], 'O':-74.994751897699+ SOC['O'], 'C':-37.787881871511+ SOC['C']} + atomEnergies = {'H': -0.499811124128 + SOC['H'], 'N': -54.526026290887 + SOC['N'], + 'O': -74.994751897699 + SOC['O'], 'C': -37.787881871511 + SOC['C']} elif modelChemistry == 'g03_pbepbe_6-311++g_d_p': - atomEnergies = {'H':-0.499812273282 + SOC['H'], 'N':-54.5289567564 + SOC['N'], 'O':-75.0033596764+ SOC['O'], 'C':-37.7937388736+ SOC['C']} + atomEnergies = {'H': -0.499812273282 + SOC['H'], 'N': -54.5289567564 + SOC['N'], + 'O': -75.0033596764 + SOC['O'], 'C': -37.7937388736 + SOC['C']} elif modelChemistry == 'fci/cc-pvdz': - atomEnergies = {'C':-37.789527+ SOC['C']} + atomEnergies = {'C': -37.789527 + SOC['C']} elif modelChemistry == 'fci/cc-pvtz': - atomEnergies = {'C':-37.781266669684+ SOC['C']} + atomEnergies = {'C': -37.781266669684 + SOC['C']} elif modelChemistry == 'fci/cc-pvqz': - atomEnergies = {'C':-37.787052110598+ SOC['C']} + atomEnergies = {'C': -37.787052110598 + SOC['C']} elif modelChemistry in ['bmk/cbsb7', 'bmk/6-311g(2d,d,p)']: - atomEnergies = {'H':-0.498618853119+ SOC['H'], 'N':-54.5697851544+ SOC['N'], 'O':-75.0515210278+ SOC['O'], 'C':-37.8287310027+ SOC['C'], 'P':-341.167615941+ SOC['P'], 'S': -398.001619915+ SOC['S']} + atomEnergies = {'H': -0.498618853119 + SOC['H'], 'N': -54.5697851544 + SOC['N'], + 'O': -75.0515210278 + SOC['O'], 'C': -37.8287310027 + SOC['C'], + 'P': -341.167615941 + SOC['P'], 'S': -398.001619915 + SOC['S']} elif modelChemistry == 'b3lyp/6-31g**': # Fitted to small molecules - atomEnergies = {'H':-0.500426155, 'C':-37.850331697831, 'O':-75.0535872748806, 'S':-398.100820107242} + atomEnergies = {'H': -0.500426155, 'C': -37.850331697831, 'O': -75.0535872748806, + 'S': -398.100820107242} elif modelChemistry == 'b3lyp/6-311+g(3df,2p)': # Calculated atomic energies - atomEnergies = {'H':-0.502155915123 + SOC['H'], 'C':-37.8574709934 + SOC['C'], 'N':-54.6007233609 + SOC['N'], 'O':-75.0909131284 + SOC['O'], 'P':-341.281730319 + SOC['P'], 'S':-398.134489850 + SOC['S']} + atomEnergies = {'H': -0.502155915123 + SOC['H'], 'C': -37.8574709934 + SOC['C'], + 'N': -54.6007233609 + SOC['N'], 'O': -75.0909131284 + SOC['O'], + 'P': -341.281730319 + SOC['P'], 'S': -398.134489850 + SOC['S']} elif modelChemistry == 'wb97x-d/aug-cc-pvtz': - atomEnergies = {'H':-0.502803+ SOC['H'], 'N':-54.585652+ SOC['N'], 'O':-75.068286+ SOC['O'], 'C':-37.842014+ SOC['C']} + atomEnergies = {'H': -0.502803 + SOC['H'], 'N': -54.585652 + SOC['N'], 'O': -75.068286 + SOC['O'], + 'C': -37.842014 + SOC['C']} elif modelChemistry == 'MRCI+Davidson/aug-cc-pV(T+d)Z': # Calculated atomic energies (unfitted) - atomEnergies = {'H':-0.49982118 + SOC['H'], 'C':-37.78321274 + SOC['C'], 'N':-54.51729444 + SOC['N'], 'O':-74.97847534 + SOC['O'], 'S':-397.6571654 + SOC['S']} + atomEnergies = {'H': -0.49982118 + SOC['H'], 'C': -37.78321274 + SOC['C'], 'N': -54.51729444 + SOC['N'], + 'O': -74.97847534 + SOC['O'], 'S': -397.6571654 + SOC['S']} else: raise Exception('Unknown model chemistry "{}".'.format(modelChemistry)) @@ -750,20 +854,22 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds, # Codata: Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere # Publishing Corp., New York, 1989. (http://www.science.uwaterloo.ca/~cchieh/cact/tools/thermodata.html) atom_hf = {'H': 51.63, 'He': -1.481, - 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, - 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, - 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, 'Kr': -1.481, - 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, - 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} + 'Li': 37.69, 'Be': 76.48, 'B': 136.2, 'C': 169.98, 'N': 112.53, 'O': 58.99, 'F': 18.47, 'Ne': -1.481, + 'Na': 25.69, 'Mg': 34.87, 'Al': 78.23, 'Si': 106.6, 'P': 75.42, 'S': 65.66, 'Cl': 28.59, + 'K': 36.841, 'Ca': 41.014, 'Ti': 111.2, 'Cu': 79.16, 'Zn': 29.685, 'Ge': 87.1, 'Br': 25.26, + 'Kr': -1.481, + 'Rb': 17.86, 'Ag': 66.61, 'Cd': 25.240, 'Sn': 70.50, 'I': 24.04, 'Xe': -1.481, + 'Cs': 16.80, 'Hg': 13.19, 'Pb': 15.17} # Thermal contribution to enthalpy Hss(298 K) - Hss(0 K) reported by Gaussian thermo whitepaper # This will be subtracted from the corresponding value in atom_hf to produce an enthalpy used in calculating # the enthalpy of formation at 298 K atom_thermal = {'H': 1.01, 'He': 1.481, - 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, - 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, - 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, 'Kr': 1.481, - 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, - 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} + 'Li': 1.1, 'Be': 0.46, 'B': 0.29, 'C': 0.25, 'N': 1.04, 'O': 1.04, 'F': 1.05, 'Ne': 1.481, + 'Na': 1.54, 'Mg': 1.19, 'Al': 1.08, 'Si': 0.76, 'P': 1.28, 'S': 1.05, 'Cl': 1.1, + 'K': 1.481, 'Ca': 1.481, 'Ti': 1.802, 'Cu': 1.481, 'Zn': 1.481, 'Ge': 1.768, 'Br': 1.481, + 'Kr': 1.481, + 'Rb': 1.481, 'Ag': 1.481, 'Cd': 1.481, 'Sn': 1.485, 'I': 1.481, 'Xe': 1.481, + 'Cs': 1.481, 'Hg': 1.481, 'Pb': 1.481} # Total energy correction used to reach gas-phase reference state # Note: Spin orbit coupling is no longer included in these energies, since some model chemistries include it # automatically @@ -785,42 +891,50 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds, # 'S-H', 'C-S', 'C=S', 'S-S', 'O-S', 'O=S', 'O=S=O' taken from http://hdl.handle.net/1721.1/98155 (both for # 'CCSD(T)-F12/cc-pVDZ-F12' and 'CCSD(T)-F12/cc-pVTZ-F12') if modelChemistry == 'ccsd(t)-f12/cc-pvdz-f12': - bondEnergies = { 'C-H': -0.46, 'C-C': -0.68, 'C=C': -1.90, 'C#C': -3.13, - 'O-H': -0.51, 'C-O': -0.23, 'C=O': -0.69, 'O-O': -0.02, 'C-N': -0.67, - 'C=N': -1.46, 'C#N': -2.79, 'N-O': 0.74, 'N_O': -0.23, 'N=O': -0.51, - 'N-H': -0.69, 'N-N': -0.47, 'N=N': -1.54, 'N#N': -2.05, 'S-H': 0.87, - 'C-S': 0.42, 'C=S': 0.51, 'S-S': 0.86, 'O-S': 0.23, 'O=S': -0.53, - 'O=S=O': 1.95, } + bondEnergies = {'C-H': -0.46, 'C-C': -0.68, 'C=C': -1.90, 'C#C': -3.13, + 'O-H': -0.51, 'C-O': -0.23, 'C=O': -0.69, 'O-O': -0.02, 'C-N': -0.67, + 'C=N': -1.46, 'C#N': -2.79, 'N-O': 0.74, 'N_O': -0.23, 'N=O': -0.51, + 'N-H': -0.69, 'N-N': -0.47, 'N=N': -1.54, 'N#N': -2.05, 'S-H': 0.87, + 'C-S': 0.42, 'C=S': 0.51, 'S-S': 0.86, 'O-S': 0.23, 'O=S': -0.53, + 'O=S=O': 1.95, } elif modelChemistry == 'ccsd(t)-f12/cc-pvtz-f12': - bondEnergies = { 'C-H': -0.09, 'C-C': -0.27, 'C=C': -1.03, 'C#C': -1.79, - 'O-H': -0.06, 'C-O': 0.14, 'C=O': -0.19, 'O-O': 0.16, 'C-N': -0.18, - 'C=N': -0.41, 'C#N': -1.41, 'N-O': 0.87, 'N_O': -0.09, 'N=O': -0.23, - 'N-H': -0.01, 'N-N': -0.21, 'N=N': -0.44, 'N#N': -0.76, 'S-H': 0.52, - 'C-S': 0.13, 'C=S': -0.12, 'S-S': 0.30, 'O-S': 0.15, 'O=S': -2.61, - 'O=S=O': 0.27, } + bondEnergies = {'C-H': -0.09, 'C-C': -0.27, 'C=C': -1.03, 'C#C': -1.79, + 'O-H': -0.06, 'C-O': 0.14, 'C=O': -0.19, 'O-O': 0.16, 'C-N': -0.18, + 'C=N': -0.41, 'C#N': -1.41, 'N-O': 0.87, 'N_O': -0.09, 'N=O': -0.23, + 'N-H': -0.01, 'N-N': -0.21, 'N=N': -0.44, 'N#N': -0.76, 'S-H': 0.52, + 'C-S': 0.13, 'C=S': -0.12, 'S-S': 0.30, 'O-S': 0.15, 'O=S': -2.61, + 'O=S=O': 0.27, } elif modelChemistry == 'ccsd(t)-f12/cc-pvqz-f12': - bondEnergies = { 'C-H': -0.08, 'C-C': -0.26, 'C=C': -1.01, 'C#C': -1.66, - 'O-H': 0.07, 'C-O': 0.25, 'C=O': -0.03, 'O-O': 0.26, 'C-N': -0.20, - 'C=N': -0.30, 'C#N': -1.33, 'N-O': 1.01, 'N_O': -0.03, 'N=O': -0.26, - 'N-H': 0.06, 'N-N': -0.23, 'N=N': -0.37, 'N#N': -0.64,} + bondEnergies = {'C-H': -0.08, 'C-C': -0.26, 'C=C': -1.01, 'C#C': -1.66, + 'O-H': 0.07, 'C-O': 0.25, 'C=O': -0.03, 'O-O': 0.26, 'C-N': -0.20, + 'C=N': -0.30, 'C#N': -1.33, 'N-O': 1.01, 'N_O': -0.03, 'N=O': -0.26, + 'N-H': 0.06, 'N-N': -0.23, 'N=N': -0.37, 'N#N': -0.64, } elif modelChemistry == 'cbs-qb3': bondEnergies = { - 'C-H': -0.11, 'C-C': -0.30, 'C=C': -0.08, 'C#C': -0.64, 'O-H' : 0.02, 'C-O': 0.33, 'C=O': 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 - 'N-H': -0.42, 'C-N': -0.13, 'C#N': -0.89, 'C-F': 0.55, 'C-Cl': 1.29, 'S-H': 0.0, 'C-S': 0.43, 'O=S': -0.78, - 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, #Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t - 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source + 'C-H': -0.11, 'C-C': -0.30, 'C=C': -0.08, 'C#C': -0.64, 'O-H': 0.02, 'C-O': 0.33, 'C=O': 0.55, + # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 + 'N-H': -0.42, 'C-N': -0.13, 'C#N': -0.89, 'C-F': 0.55, 'C-Cl': 1.29, 'S-H': 0.0, 'C-S': 0.43, + 'O=S': -0.78, + 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, + # Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t + 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source } - elif modelChemistry == 'cbs-qb3-paraskevas': # NOTE: The Paraskevas corrections are inaccurate for non-oxygenated hydrocarbons, and may do poorly in combination with the Petersson corrections + elif modelChemistry == 'cbs-qb3-paraskevas': + # NOTE: The Paraskevas corrections are inaccurate for non-oxygenated hydrocarbons, + # and may do poorly in combination with the Petersson corrections bondEnergies = { - 'C-C': -0.495,'C-H': -0.045,'C=C': -0.825,'C-O': 0.378,'C=O': 0.743,'O-H': -0.423, #Table2: Paraskevas, PD (2013). Chemistry-A European J., DOI: 10.1002/chem.201301381 - 'C#C': -0.64, 'C#N': -0.89, 'C-S': 0.43, 'O=S': -0.78,'S-H': 0.0, 'C-N': -0.13, 'C-Cl': 1.29, 'C-F': 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 - 'N-H': -0.42, 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58,'N-O': 0.35, #Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t - 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source - } + 'C-C': -0.495, 'C-H': -0.045, 'C=C': -0.825, 'C-O': 0.378, 'C=O': 0.743, 'O-H': -0.423, + # Table2: Paraskevas, PD (2013). Chemistry-A European J., DOI: 10.1002/chem.201301381 + 'C#C': -0.64, 'C#N': -0.89, 'C-S': 0.43, 'O=S': -0.78, 'S-H': 0.0, 'C-N': -0.13, 'C-Cl': 1.29, + 'C-F': 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 + 'N-H': -0.42, 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, + # Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t + 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source + } elif modelChemistry in ['b3lyp/cbsb7', 'b3lyp/6-311g(2d,d,p)', 'b3lyp/6-311+g(3df,2p)', 'b3lyp/6-31g**']: - bondEnergies = { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, - 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, - 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, } + bondEnergies = {'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, + 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, + 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, } else: logging.warning('No bond energy correction found for model chemistry: {0}'.format(modelChemistry)) @@ -835,20 +949,11 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds, return E0 -class Log(object): +def determine_qm_software(fullpath): """ - Represent a general log file. - The attribute `path` refers to the location on disk of the log file of interest. - A method is provided to determine whether it is a Gaussian, Molpro, or QChem type. + Given a path to the log file of a QM software, determine whether it is Gaussian, Molpro, or QChem """ - def __init__(self, path): - self.path = path - - def determine_qm_software(self, fullpath): - """ - Given a path to the log file of a QM software, determine whether it is Gaussian, Molpro, or QChem - """ - f = open(fullpath, 'r') + with open(fullpath, 'r') as f: line = f.readline() software_log = None while line != '': @@ -865,11 +970,40 @@ def determine_qm_software(self, fullpath): software_log = MolproLog(fullpath) break line = f.readline() - f.close() - self.software_log = software_log + else: + raise InputError( + "File at {0} could not be identified as a Gaussian, QChem or Molpro log file.".format(fullpath)) + return software_log -def projectRotors(conformer, F, rotors, linear, TS): +def is_linear(coordinates): + """ + Determine whether or not the species is linear from its 3D coordinates + First, try to reduce the problem into just two dimensions, use 3D if the problem cannot be reduced + `coordinates` is a numpy.array of the species' xyz coordinates + """ + # epsilon is in degrees + # (from our experience, linear molecules have precisely 180.0 degrees between all atom triples) + epsilon = 0.1 + + number_of_atoms = len(coordinates) + if number_of_atoms == 1: + return False + if number_of_atoms == 2: + return True + + # A tensor containing all distance vectors in the molecule + d = -np.array([c[:, np.newaxis] - c[np.newaxis, :] for c in coordinates.T]) + for i in range(2, len(coordinates)): + u1 = d[:, 0, 1] / np.linalg.norm(d[:, 0, 1]) # unit vector between atoms 0 and 1 + u2 = d[:, 1, i] / np.linalg.norm(d[:, 1, i]) # unit vector between atoms 1 and i + a = math.degrees(np.arccos(np.clip(np.dot(u1, u2), -1.0, 1.0))) # angle between atoms 0, 1, i + if abs(180 - a) > epsilon and abs(a) > epsilon: + return False + return True + + +def projectRotors(conformer, F, rotors, linear, is_ts, label): """ For a given `conformer` with associated force constant matrix `F`, lists of rotor information `rotors`, `pivots`, and `top1`, and the linearity of the @@ -877,114 +1011,116 @@ def projectRotors(conformer, F, rotors, linear, TS): constant matrix and use this to determine the vibrational frequencies. The list of vibrational frequencies is returned in cm^-1. - Refer to Gaussian whitepaper (http://gaussian.com/vib/) for procedure to calculate + Refer to Gaussian whitepaper (http://gaussian.com/vib/) for procedure to calculate harmonic oscillator vibrational frequencies using the force constant matrix. """ - - Nrotors = len(rotors) - Natoms = len(conformer.mass.value) - Nvib = 3 * Natoms - (5 if linear else 6) - Nrotors - (1 if (TS) else 0) mass = conformer.mass.value_si coordinates = conformer.coordinates.getValue() - + if linear is None: + linear = is_linear(coordinates) + if linear: + logging.info('Determined species {0} to be linear.'.format(label)) + Nrotors = len(rotors) + Natoms = len(conformer.mass.value) + Nvib = 3 * Natoms - (5 if linear else 6) - Nrotors - (1 if is_ts else 0) # Put origin in center of mass - xm=0.0 - ym=0.0 - zm=0.0 - totmass=0.0 + xm = 0.0 + ym = 0.0 + zm = 0.0 + totmass = 0.0 for i in range(Natoms): - xm+=mass[i]*coordinates[i,0] - ym+=mass[i]*coordinates[i,1] - zm+=mass[i]*coordinates[i,2] - totmass+=mass[i] + xm += mass[i] * coordinates[i, 0] + ym += mass[i] * coordinates[i, 1] + zm += mass[i] * coordinates[i, 2] + totmass += mass[i] - xm/=totmass - ym/=totmass - zm/=totmass + xm /= totmass + ym /= totmass + zm /= totmass for i in range(Natoms): - coordinates[i,0]-=xm - coordinates[i,1]-=ym - coordinates[i,2]-=zm + coordinates[i, 0] -= xm + coordinates[i, 1] -= ym + coordinates[i, 2] -= zm # Make vector with the root of the mass in amu for each atom - amass=numpy.sqrt(mass/constants.amu) + amass = np.sqrt(mass / constants.amu) # Rotation matrix - I=conformer.getMomentOfInertiaTensor() - PMoI, Ixyz = numpy.linalg.eigh(I) - - external=6 + I = conformer.getMomentOfInertiaTensor() + PMoI, Ixyz = np.linalg.eigh(I) + + external = 6 if linear: - external=5 + external = 5 - D = numpy.zeros((Natoms*3,external), numpy.float64) + D = np.zeros((Natoms * 3, external), np.float64) - P = numpy.zeros((Natoms,3), numpy.float64) + P = np.zeros((Natoms, 3), np.float64) # Transform the coordinates to the principal axes - P = numpy.dot(coordinates,Ixyz) + P = np.dot(coordinates, Ixyz) for i in range(Natoms): # Projection vectors for translation - D[3*i+0,0] = amass[i] - D[3*i+1,1] = amass[i] - D[3*i+2,2] = amass[i] + D[3 * i + 0, 0] = amass[i] + D[3 * i + 1, 1] = amass[i] + D[3 * i + 2, 2] = amass[i] # Construction of the projection vectors for external rotation for i in range(Natoms): - D[3*i,3] = (P[i,1]*Ixyz[0,2]-P[i,2]*Ixyz[0,1])*amass[i] - D[3*i+1,3] = (P[i,1]*Ixyz[1,2]-P[i,2]*Ixyz[1,1])*amass[i] - D[3*i+2,3] = (P[i,1]*Ixyz[2,2]-P[i,2]*Ixyz[2,1])*amass[i] - D[3*i,4] = (P[i,2]*Ixyz[0,0]-P[i,0]*Ixyz[0,2])*amass[i] - D[3*i+1,4] = (P[i,2]*Ixyz[1,0]-P[i,0]*Ixyz[1,2])*amass[i] - D[3*i+2,4] = (P[i,2]*Ixyz[2,0]-P[i,0]*Ixyz[2,2])*amass[i] + D[3 * i, 3] = (P[i, 1] * Ixyz[0, 2] - P[i, 2] * Ixyz[0, 1]) * amass[i] + D[3 * i + 1, 3] = (P[i, 1] * Ixyz[1, 2] - P[i, 2] * Ixyz[1, 1]) * amass[i] + D[3 * i + 2, 3] = (P[i, 1] * Ixyz[2, 2] - P[i, 2] * Ixyz[2, 1]) * amass[i] + D[3 * i, 4] = (P[i, 2] * Ixyz[0, 0] - P[i, 0] * Ixyz[0, 2]) * amass[i] + D[3 * i + 1, 4] = (P[i, 2] * Ixyz[1, 0] - P[i, 0] * Ixyz[1, 2]) * amass[i] + D[3 * i + 2, 4] = (P[i, 2] * Ixyz[2, 0] - P[i, 0] * Ixyz[2, 2]) * amass[i] if not linear: - D[3*i,5] = (P[i,0]*Ixyz[0,1]-P[i,1]*Ixyz[0,0])*amass[i] - D[3*i+1,5] = (P[i,0]*Ixyz[1,1]-P[i,1]*Ixyz[1,0])*amass[i] - D[3*i+2,5] = (P[i,0]*Ixyz[2,1]-P[i,1]*Ixyz[2,0])*amass[i] + D[3 * i, 5] = (P[i, 0] * Ixyz[0, 1] - P[i, 1] * Ixyz[0, 0]) * amass[i] + D[3 * i + 1, 5] = (P[i, 0] * Ixyz[1, 1] - P[i, 1] * Ixyz[1, 0]) * amass[i] + D[3 * i + 2, 5] = (P[i, 0] * Ixyz[2, 1] - P[i, 1] * Ixyz[2, 0]) * amass[i] # Make sure projection matrix is orthonormal import scipy.linalg - I = numpy.identity(Natoms*3, numpy.float64) + I = np.identity(Natoms * 3, np.float64) - P = numpy.zeros((Natoms*3,3*Natoms+external), numpy.float64) + P = np.zeros((Natoms * 3, 3 * Natoms + external), np.float64) - P[:,0:external] = D[:,0:external] - P[:,external:external+3*Natoms] = I[:,0:3*Natoms] + P[:, 0:external] = D[:, 0:external] + P[:, external:external + 3 * Natoms] = I[:, 0:3 * Natoms] - for i in range(3*Natoms+external): - norm=0.0 - for j in range(3*Natoms): - norm+=P[j,i]*P[j,i] - for j in range(3*Natoms): - if (norm>1E-15): - P[j,i]/=numpy.sqrt(norm) + for i in range(3 * Natoms + external): + norm = 0.0 + for j in range(3 * Natoms): + norm += P[j, i] * P[j, i] + for j in range(3 * Natoms): + if norm > 1E-15: + P[j, i] /= np.sqrt(norm) else: - P[j,i]=0.0 - for j in range(i+1,3*Natoms+external): - proj=0.0 - for k in range(3*Natoms): - proj+=P[k,i]*P[k,j] - for k in range(3*Natoms): - P[k,j]-=proj*P[k,i] + P[j, i] = 0.0 + for j in range(i + 1, 3 * Natoms + external): + proj = 0.0 + for k in range(3 * Natoms): + proj += P[k, i] * P[k, j] + for k in range(3 * Natoms): + P[k, j] -= proj * P[k, i] # Order D, there will be vectors that are 0.0 - i=0 - while i < 3*Natoms: - norm=0.0 - for j in range(3*Natoms): - norm+=P[j,i]*P[j,i] - if (norm<0.5): - P[:,i:3*Natoms+external-1] = P[:,i+1:3*Natoms+external] + i = 0 + while i < 3 * Natoms: + norm = 0.0 + for j in range(3 * Natoms): + norm += P[j, i] * P[j, i] + if norm < 0.5: + P[:, i:3 * Natoms + external - 1] = P[:, i + 1:3 * Natoms + external] else: - i+=1 + i += 1 # T is the transformation vector from cartesian to internal coordinates - T = numpy.zeros((Natoms*3,3*Natoms-external), numpy.float64) + T = np.zeros((Natoms * 3, 3 * Natoms - external), np.float64) - T[:,0:3*Natoms-external] = P[:,external:3*Natoms] + T[:, 0:3 * Natoms - external] = P[:, external:3 * Natoms] # Generate mass-weighted force constant matrix # This converts the axes to mass-weighted Cartesian axes @@ -994,23 +1130,23 @@ def projectRotors(conformer, F, rotors, linear, TS): for j in range(Natoms): for u in range(3): for v in range(3): - Fm[3*i+u,3*j+v] /= math.sqrt(mass[i] * mass[j]) + Fm[3 * i + u, 3 * j + v] /= math.sqrt(mass[i] * mass[j]) - Fint = numpy.dot(T.T, numpy.dot(Fm,T)) + Fint = np.dot(T.T, np.dot(Fm, T)) # Get eigenvalues of internal force constant matrix, V = 3N-6 * 3N-6 - eig, V = numpy.linalg.eigh(Fint) + eig, V = np.linalg.eigh(Fint) - logging.debug('Frequencies from internal Hessian') - for i in range(3*Natoms-external): - with numpy.warnings.catch_warnings(): - numpy.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') - logging.debug(numpy.sqrt(eig[i])/(2 * math.pi * constants.c * 100)) + logging.debug('Frequencies from internal Hessian') + for i in range(3 * Natoms - external): + with np.warnings.catch_warnings(): + np.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') + logging.debug(np.sqrt(eig[i]) / (2 * math.pi * constants.c * 100)) # Now we can start thinking about projecting out the internal rotations - Dint=numpy.zeros((3*Natoms,Nrotors), numpy.float64) + Dint = np.zeros((3 * Natoms, Nrotors), np.float64) - counter=0 + counter = 0 for i, rotor in enumerate(rotors): if len(rotor) == 5: scanLog, pivots, top, symmetry, fit = rotor @@ -1023,78 +1159,85 @@ def projectRotors(conformer, F, rotors, linear, TS): elif pivots[1] in top: pivot1 = pivots[1] pivot2 = pivots[0] - else: raise Exception('Could not determine pivot atom.') + else: + raise Exception('Could not determine pivot atom.') # Projection vectors for internal rotation - e12 = coordinates[pivot1-1,:] - coordinates[pivot2-1,:] + e12 = coordinates[pivot1 - 1, :] - coordinates[pivot2 - 1, :] for j in range(Natoms): - atom=j+1 + atom = j + 1 if atom in top: - e31 = coordinates[atom-1,:] - coordinates[pivot1-1,:] - Dint[3*(atom-1):3*(atom-1)+3,counter] = numpy.cross(e31, e12)*amass[atom-1] + e31 = coordinates[atom - 1, :] - coordinates[pivot1 - 1, :] + Dint[3 * (atom - 1):3 * (atom - 1) + 3, counter] = np.cross(e31, e12) * amass[atom - 1] else: - e31 = coordinates[atom-1,:] - coordinates[pivot2-1,:] - Dint[3*(atom-1):3*(atom-1)+3,counter] = numpy.cross(e31, -e12)*amass[atom-1] - counter+=1 + e31 = coordinates[atom - 1, :] - coordinates[pivot2 - 1, :] + Dint[3 * (atom - 1):3 * (atom - 1) + 3, counter] = np.cross(e31, -e12) * amass[atom - 1] + counter += 1 # Normal modes in mass weighted cartesian coordinates - Vmw = numpy.dot(T,V) - eigM = numpy.zeros((3*Natoms-external,3*Natoms-external), numpy.float64) + Vmw = np.dot(T, V) + eigM = np.zeros((3 * Natoms - external, 3 * Natoms - external), np.float64) - for i in range(3*Natoms-external): - eigM[i,i]=eig[i] - - Fm=numpy.dot(Vmw,numpy.dot(eigM,Vmw.T)) + for i in range(3 * Natoms - external): + eigM[i, i] = eig[i] + + Fm = np.dot(Vmw, np.dot(eigM, Vmw.T)) # Internal rotations are not normal modes => project them on the normal modes and orthogonalize # Dintproj = (3N-6) x (3N) x (3N) x (Nrotors) - Dintproj=numpy.dot(Vmw.T,Dint) + Dintproj = np.dot(Vmw.T, Dint) # Reconstruct Dint for i in range(Nrotors): - for j in range (3*Natoms): - Dint[j,i]=0 - for k in range(3*Natoms-external): - Dint[j,i]+=Dintproj[k,i]*Vmw[j,k] + for j in range(3 * Natoms): + Dint[j, i] = 0 + for k in range(3 * Natoms - external): + Dint[j, i] += Dintproj[k, i] * Vmw[j, k] # Ortho normalize for i in range(Nrotors): - norm=0.0 - for j in range(3*Natoms): - norm+=Dint[j,i]*Dint[j,i] - for j in range(3*Natoms): - Dint[j,i]/=numpy.sqrt(norm) - for j in range(i+1,Nrotors): - proj=0.0 - for k in range (3*Natoms): - proj+=Dint[k,i]*Dint[k,j] - for k in range(3*Natoms): - Dint[k,j]-=proj*Dint[k,i] - - Dintproj=numpy.dot(Vmw.T,Dint) - Proj = numpy.dot(Dint, Dint.T) - I = numpy.identity(Natoms*3, numpy.float64) - Proj = I - Proj - Fm=numpy.dot(Proj, numpy.dot(Fm,Proj)) + norm = 0.0 + for j in range(3 * Natoms): + norm += Dint[j, i] * Dint[j, i] + for j in range(3 * Natoms): + Dint[j, i] /= np.sqrt(norm) + for j in range(i + 1, Nrotors): + proj = 0.0 + for k in range(3 * Natoms): + proj += Dint[k, i] * Dint[k, j] + for k in range(3 * Natoms): + Dint[k, j] -= proj * Dint[k, i] + + Dintproj = np.dot(Vmw.T, Dint) + Proj = np.dot(Dint, Dint.T) + I = np.identity(Natoms * 3, np.float64) + Proj = I - Proj + Fm = np.dot(Proj, np.dot(Fm, Proj)) # Get eigenvalues of mass-weighted force constant matrix - eig, V = numpy.linalg.eigh(Fm) + eig, V = np.linalg.eigh(Fm) eig.sort() # Convert eigenvalues to vibrational frequencies in cm^-1 # Only keep the modes that don't correspond to translation, rotation, or internal rotation logging.debug('Frequencies from projected Hessian') - for i in range(3*Natoms): - with numpy.warnings.catch_warnings(): - numpy.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') - logging.debug(numpy.sqrt(eig[i])/(2 * math.pi * constants.c * 100)) - - return numpy.sqrt(eig[-Nvib:]) / (2 * math.pi * constants.c * 100) + for i in range(3 * Natoms): + with np.warnings.catch_warnings(): + np.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') + logging.debug(np.sqrt(eig[i]) / (2 * math.pi * constants.c * 100)) + + return np.sqrt(eig[-Nvib:]) / (2 * math.pi * constants.c * 100) def assign_frequency_scale_factor(model_chemistry): """ Assign the frequency scaling factor according to the model chemistry. Refer to https://comp.chem.umn.edu/freqscale/index.html for future updates of these factors + + Args: + model_chemistry (str, unicode): The frequency level of theory. + + Returns: + float: The frequency scaling factor (1 by default). """ freq_dict = {'cbs-qb3': 0.99, # J. Chem. Phys. 1999, 110, 2822–2827 'cbs-qb3-paraskevas': 0.99, @@ -1107,17 +1250,24 @@ def assign_frequency_scale_factor(model_chemistry): # 'klip_2_cc': , # 'ccsd(t)-f12/cc-pvdz-f12_h-tz': , # 'ccsd(t)-f12/cc-pvdz-f12_h-qz': , - 'ccsd(t)-f12/cc-pvdz-f12': 0.979, # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/cc-pvdz' - 'ccsd(t)-f12/cc-pvtz-f12': 0.984, # Taken from https://comp.chem.umn.edu/freqscale/version3b2.htm as CCSD(T)-F12a/cc-pVTZ-F12 - 'ccsd(t)-f12/cc-pvqz-f12': 0.970, # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/cc-pvqz' - 'ccsd(t)-f12/cc-pcvdz-f12': 0.971, # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/cc-pcvdz' + 'ccsd(t)-f12/cc-pvdz-f12': 0.979, + # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/cc-pvdz' + 'ccsd(t)-f12/cc-pvtz-f12': 0.984, + # Taken from https://comp.chem.umn.edu/freqscale/version3b2.htm as CCSD(T)-F12a/cc-pVTZ-F12 + 'ccsd(t)-f12/cc-pvqz-f12': 0.970, + # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/cc-pvqz' + 'ccsd(t)-f12/cc-pcvdz-f12': 0.971, + # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/cc-pcvdz' 'ccsd(t)-f12/cc-pcvtz-f12': 0.966, # 'ccsd(t)-f12/cc-pcvqz-f12': , # 'ccsd(t)-f12/cc-pvtz-f12(-pp)': , # 'ccsd(t)/aug-cc-pvtz(-pp)': , - 'ccsd(t)-f12/aug-cc-pvdz': 0.963, # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/aug-cc-pvdz' - 'ccsd(t)-f12/aug-cc-pvtz': 0.970, # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/aug-cc-pvtz' - 'ccsd(t)-f12/aug-cc-pvqz': 0.975, # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/aug-cc-pvqz' + 'ccsd(t)-f12/aug-cc-pvdz': 0.963, + # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/aug-cc-pvdz' + 'ccsd(t)-f12/aug-cc-pvtz': 0.970, + # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/aug-cc-pvtz' + 'ccsd(t)-f12/aug-cc-pvqz': 0.975, + # http://cccbdb.nist.gov/vibscalejust.asp, taken as 'ccsd(t)/aug-cc-pvqz' # 'b-ccsd(t)-f12/cc-pvdz-f12': , # 'b-ccsd(t)-f12/cc-pvtz-f12': , # 'b-ccsd(t)-f12/cc-pvqz-f12': , @@ -1140,13 +1290,88 @@ def assign_frequency_scale_factor(model_chemistry): # 'bmk/6-311g(2d,d,p)': , 'b3lyp/6-31g**': 0.961, # http://cccbdb.nist.gov/vibscalejust.asp 'b3lyp/6-311+g(3df,2p)': 0.967, # http://cccbdb.nist.gov/vibscalejust.asp - 'wb97x-d/aug-cc-pvtz': 0.974, # Taken from https://comp.chem.umn.edu/freqscale/version3b2.htm as ωB97X-D/maug-cc-pVTZ + 'wb97x-d/aug-cc-pvtz': 0.974, + # Taken from https://comp.chem.umn.edu/freqscale/version3b2.htm as ωB97X-D/maug-cc-pVTZ } - scale_factor = freq_dict.get(model_chemistry.lower(), 1) - if scale_factor == 1: - logging.warning('No frequency scale factor found for model chemistry {0}; assuming a value of unity.'.format( - model_chemistry)) + scaling_factor = freq_dict.get(model_chemistry.lower(), 1) + if scaling_factor == 1: + logging.warning('No frequency scaling factor found for model chemistry {0}. Assuming a value of unity. ' + 'This will affect the partition function and all quantities derived from it ' + '(thermo quantities and rate coefficients).'.format(model_chemistry)) else: logging.info('Assigned a frequency scale factor of {0} for model chemistry {1}'.format( - scale_factor,model_chemistry)) - return scale_factor + scaling_factor, model_chemistry)) + return scaling_factor + + +def determine_rotor_symmetry(energies, label, pivots): + """ + Determine the rotor symmetry number from the potential scan given in :list:`energies` in J/mol units + Assumes the list represents a 360 degree scan + str:`label` is the species name, used for logging and error messages + list:`pivots` are the rotor's pivots, used for logging and error messages + The *worst* resolution for each peak and valley is determined. + The first criterion for a symmetric rotor is that the highest peak and the lowest peak must be within the + worst peak resolution (and the same is checked for valleys). + A second criterion for a symmetric rotor is that the highest and lowest peaks must be within 10% of + the highest peak value. This is only applied if the highest peak is above 2 kJ/mol. + """ + symmetry = None + min_e = min(energies) + max_e = max(energies) + if max_e > 2000: + tol = 0.10 * max_e # tolerance for the second criterion + else: + tol = max_e + peaks, valleys = list(), [energies[0]] # the peaks and valleys of the scan + worst_peak_resolution, worst_valley_resolution = 0, max(energies[1] - energies[0], energies[-2] - energies[-1]) + for i, e in enumerate(energies): + # identify peaks and valleys, and determine worst resolutions in the scan + if i != 0 and i != len(energies) - 1: + last_point = energies[i - 1] + next_point = energies[i + 1] + # this is an intermediate point in the scan + if e > last_point and e > next_point: + # this is a local peak + if any([diff > worst_peak_resolution for diff in [e - last_point, e - next_point]]): + worst_peak_resolution = max(e - last_point, e - next_point) + peaks.append(e) + elif e < last_point and e < next_point: + # this is a local valley + if any([diff > worst_valley_resolution for diff in [energies[i - 1] - e, next_point - e]]): + worst_valley_resolution = max(last_point - e, next_point - e) + valleys.append(e) + # The number of peaks and valley must always be the same (what goes up must come down), if it isn't then there's + # something seriously wrong with the scan + if len(peaks) != len(valleys): + raise InputError('Rotor of species {0} between pivots {1} does not have the same number' + ' of peaks and valleys.'.format(label, pivots)) + min_peak = min(peaks) + max_peak = max(peaks) + min_valley = min(valleys) + max_valley = max(valleys) + # Criterion 1: worst resolution + if max_peak - min_peak > worst_peak_resolution: + # The rotor cannot be symmetric + symmetry = 1 + reason = 'worst peak resolution criterion' + elif max_valley - min_valley > worst_valley_resolution: + # The rotor cannot be symmetric + symmetry = 1 + reason = 'worst valley resolution criterion' + # Criterion 2: 10% * max_peak + elif max_peak - min_peak > tol: + # The rotor cannot be symmetric + symmetry = 1 + reason = '10% of the maximum peak criterion' + else: + # We declare this rotor as symmetric and the symmetry number in the number of peaks (and valleys) + symmetry = len(peaks) + reason = 'number of peaks and valleys, all within the determined resolution criteria' + if symmetry not in [1, 2, 3]: + logging.warn('Determined symmetry number {0} for rotor of species {1} between pivots {2};' + ' you should make sure this makes sense'.format(symmetry, label, pivots)) + else: + logging.info('Determined a symmetry number of {0} for rotor of species {1} between pivots {2}' + ' based on the {3}.'.format(symmetry, label, pivots, reason)) + return symmetry diff --git a/arkane/statmechTest.py b/arkane/statmechTest.py new file mode 100644 index 0000000000..c94d569b43 --- /dev/null +++ b/arkane/statmechTest.py @@ -0,0 +1,156 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This script contains unit tests of the :mod:`arkane.main` module. +""" + +import unittest +import os +import numpy as np + +from rmgpy.exceptions import InputError + +from arkane import Arkane +from arkane.statmech import StatMechJob, determine_rotor_symmetry, is_linear +from arkane.qchem import QChemLog + +################################################################################ + + +class TestStatmech(unittest.TestCase): + """ + Contains unit tests of the StatmechJob class. + """ + @classmethod + def setUp(cls): + """A method that is run before each unit test in this class""" + arkane = Arkane() + cls.job_list = arkane.loadInputFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), + 'data', 'Benzyl', 'input.py')) + + def test_gaussian_log_file_error(self): + """Test that the proper error is raised if gaussian geometry and frequency file paths are not the same""" + job = self.job_list[-2] + self.assertTrue(isinstance(job, StatMechJob)) + with self.assertRaises(InputError): + job.load() + + def test_rotor_symmetry_determination(self): + """ + Test that the correct symmetry number is determined for rotor potential scans. + """ + path1 = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'NCC_NRotor.out') + path2 = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'data', 'NCC_CRotor.out') + scan_log1 = QChemLog(path1) + scan_log2 = QChemLog(path2) + v_list1, angle = scan_log1.loadScanEnergies() + v_list2, angle = scan_log2.loadScanEnergies() + symmetry1 = determine_rotor_symmetry(energies=v_list1, label='NCC', pivots=[]) + symmetry2 = determine_rotor_symmetry(energies=v_list2, label='NCC', pivots=[]) + self.assertEqual(symmetry1, 1) + self.assertEqual(symmetry2, 3) + + def test_is_linear(self): + """Test that we can determine the linearity of a molecule from it's coordinates""" + xyz1 = np.array([ + [0.000000, 0.000000, 0.000000], + [0.000000, 0.000000, 1.159076], + [0.000000, 0.000000, -1.159076]]) # a trivial case + xyz2 = np.array([ + [-0.06618943, -0.12360663, -0.07631983], + [-0.79539707, 0.86755487, 1.02675668], + [-0.68919931, 0.25421823, -1.34830853], + [0.01546439, -1.54297548, 0.44580391], + [1.94428095, 0.40772394, 1.03719428], + [2.20318015, -0.14715186, -0.64755729], + [1.59252246, 1.51178950, -0.33908352], + [-0.87856890, -2.02453514, 0.38494433], + [-1.34135876, 1.49608206, 0.53295071]]) # a non-linear multi-atom molecule + xyz3 = np.array([ + [0.0000000000, 0.0000000000, 0.3146069129], + [-1.0906813653, 0.0000000000, -0.1376405244], + [1.0906813653, 0.0000000000, -0.1376405244]]) # NO2, a non-linear 3-atom molecule + xyz4 = np.array([ + [0.0000000000, 0.0000000000, 0.1413439534], + [-0.8031792912, 0.0000000000, -0.4947038368], + [0.8031792912, 0.0000000000, -0.4947038368]]) # NH2, a non-linear 3-atom molecule + xyz5 = np.array([ + [-0.5417345330, 0.8208150346, 0.0000000000], + [0.9206183692, 1.6432038228, 0.0000000000], + [-1.2739176462, 1.9692549926, 0.0000000000]]) # HSO, a non-linear 3-atom molecule + xyz6 = np.array([ + [1.18784533, 0.98526702, 0.00000000], + [0.04124533, 0.98526702, 0.00000000], + [-1.02875467, 0.98526702, 0.00000000]]) # HCN, a linear 3-atom molecule + xyz7 = np.array([ + [-4.02394116, 0.56169428, 0.00000000], + [-5.09394116, 0.56169428, 0.00000000], + [-2.82274116, 0.56169428, 0.00000000], + [-1.75274116, 0.56169428, 0.00000000]]) # C2H2, a linear 4-atom molecule + xyz8 = np.array([ + [-1.02600933, 2.12845307, 0.00000000], + [-0.77966935, 0.95278385, 0.00000000], + [-1.23666197, 3.17751246, 0.00000000], + [-0.56023545, -0.09447399, 0.00000000]]) # C2H2, just 0.5 degree off from linearity, so NOT linear + xyz9 = np.array([ + [-1.1998, 0.1610, 0.0275], + [-1.4021, 0.6223, -0.8489], + [-1.48302, 0.80682, -1.19946]]) # just 3 points in space on a straight line (not a physical molecule) + xyz10 = np.array([ + [-1.1998, 0.1610, 0.0275]]) # mono-atomic species, non-linear + xyz11 = np.array([ + [1.06026500, -0.07706800, 0.03372800], + [3.37340700, -0.07706800, 0.03372800], + [2.21683600, -0.07706800, 0.03372800]]) # CO2 at wb97xd/6-311+g(d,p), linear + xyz12 = np.array([ + [1.05503600, -0.00335000, 0.09823600], + [2.42816800, -0.00335000, 0.09823600], + [-0.14726400, -0.00335000, 0.09823600], + [3.63046800, -0.00335000, 0.09823600], + [-1.21103500, -0.00335000, 0.09823600], + [4.69423900, -0.00335000, 0.09823600]]) # C#CC#C at wb97xd/6-311+g(d,p), linear + + self.assertTrue(is_linear(xyz1)) + self.assertTrue(is_linear(xyz6)) + self.assertTrue(is_linear(xyz7)) + self.assertTrue(is_linear(xyz9)) + self.assertTrue(is_linear(xyz11)) + self.assertTrue(is_linear(xyz12)) + self.assertFalse(is_linear(xyz2)) + self.assertFalse(is_linear(xyz3)) + self.assertFalse(is_linear(xyz4)) + self.assertFalse(is_linear(xyz5)) + self.assertFalse(is_linear(xyz8)) + self.assertFalse(is_linear(xyz10)) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/arkane/thermo.py b/arkane/thermo.py index c605118cbc..797dad5196 100644 --- a/arkane/thermo.py +++ b/arkane/thermo.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -34,7 +34,7 @@ """ import os.path -import numpy.linalg +import numpy as np import logging import string @@ -53,6 +53,8 @@ from rmgpy.molecule.util import retrieveElementCount from arkane.output import prettify +from arkane.common import ArkaneSpecies + ################################################################################ @@ -62,11 +64,12 @@ class ThermoJob(object): A representation of an Arkane thermodynamics job. This job is used to compute and save the thermodynamics information for a single species. """ - + def __init__(self, species, thermoClass): self.species = species self.thermoClass = thermoClass - + self.arkane_species = ArkaneSpecies(species=species) + def execute(self, outputFile=None, plot=False): """ Execute the thermodynamics job, saving the results to the @@ -74,10 +77,17 @@ def execute(self, outputFile=None, plot=False): """ self.generateThermo() if outputFile is not None: - self.save(outputFile) + self.arkane_species.chemkin_thermo_string = self.save(outputFile) + if self.species.molecule is None or len(self.species.molecule) == 0: + logging.debug("Not generating a YAML file for species {0}, since its structure wasn't" + " specified".format(self.species.label)) + else: + # We're saving a YAML file for species iff Thermo is called and they're structure is known + self.arkane_species.update_species_attributes(self.species) + self.arkane_species.save_yaml(path=os.path.dirname(outputFile)) if plot: self.plot(os.path.dirname(outputFile)) - + def generateThermo(self): """ Generate the thermodynamic data for the species and fit it to the @@ -86,17 +96,17 @@ def generateThermo(self): """ if self.thermoClass.lower() not in ['wilhoit', 'nasa']: raise Exception('Unknown thermodynamic model "{0}".'.format(self.thermoClass)) - + species = self.species - - logging.info('Generating {0} thermo model for {1}...'.format(self.thermoClass, species)) - + + logging.debug('Generating {0} thermo model for {1}...'.format(self.thermoClass, species)) + if species.thermo is not None: logging.info("Thermo already generated for species {}. Skipping thermo generation.".format(species)) return None - - Tlist = numpy.arange(10.0, 3001.0, 10.0, numpy.float64) - Cplist = numpy.zeros_like(Tlist) + + Tlist = np.arange(10.0, 3001.0, 10.0, np.float64) + Cplist = np.zeros_like(Tlist) H298 = 0.0 S298 = 0.0 conformer = self.species.conformer @@ -104,7 +114,7 @@ def generateThermo(self): Cplist[i] += conformer.getHeatCapacity(Tlist[i]) H298 += conformer.getEnthalpy(298.) + conformer.E0.value_si S298 += conformer.getEntropy(298.) - + if not any([isinstance(mode, (LinearRotor, NonlinearRotor)) for mode in conformer.modes]): # Monatomic species linear = False @@ -119,19 +129,19 @@ def generateThermo(self): Nrotors = len(conformer.modes[3:]) Cp0 = (3.5 if linear else 4.0) * constants.R CpInf = Cp0 + (Nfreq + 0.5 * Nrotors) * constants.R - + wilhoit = Wilhoit() if Nfreq == 0 and Nrotors == 0: - wilhoit.Cp0 = (Cplist[0],"J/(mol*K)") - wilhoit.CpInf = (Cplist[0],"J/(mol*K)") - wilhoit.B = (500.,"K") - wilhoit.H0 = (0.0,"J/mol") - wilhoit.S0 = (0.0,"J/(mol*K)") - wilhoit.H0 = (H298 -wilhoit.getEnthalpy(298.15), "J/mol") - wilhoit.S0 = (S298 - wilhoit.getEntropy(298.15),"J/(mol*K)") + wilhoit.Cp0 = (Cplist[0], "J/(mol*K)") + wilhoit.CpInf = (Cplist[0], "J/(mol*K)") + wilhoit.B = (500., "K") + wilhoit.H0 = (0.0, "J/mol") + wilhoit.S0 = (0.0, "J/(mol*K)") + wilhoit.H0 = (H298 - wilhoit.getEnthalpy(298.15), "J/mol") + wilhoit.S0 = (S298 - wilhoit.getEntropy(298.15), "J/(mol*K)") else: wilhoit.fitToData(Tlist, Cplist, Cp0, CpInf, H298, S298, B0=500.0) - + if self.thermoClass.lower() == 'nasa': species.thermo = wilhoit.toNASA(Tmin=10.0, Tmax=3000.0, Tint=500.0) else: @@ -144,9 +154,9 @@ def save(self, outputFile): """ species = self.species logging.info('Saving thermo for {0}...'.format(species.label)) - + f = open(outputFile, 'a') - + f.write('# Thermodynamics for {0}:\n'.format(species.label)) H298 = species.getThermoData().getEnthalpy(298) / 4184. S298 = species.getThermoData().getEntropy(298) / 4.184 @@ -156,7 +166,7 @@ def save(self, outputFile): f.write('# Temperature Heat cap. Enthalpy Entropy Free energy\n') f.write('# (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol)\n') f.write('# =========== =========== =========== =========== ===========\n') - for T in [300,400,500,600,800,1000,1500,2000,2400]: + for T in [300, 400, 500, 600, 800, 1000, 1500, 2000, 2400]: try: Cp = species.getThermoData().getHeatCapacity(T) / 4.184 H = species.getThermoData().getEnthalpy(T) / 4184. @@ -164,12 +174,12 @@ def save(self, outputFile): G = species.getThermoData().getFreeEnergy(T) / 4184. f.write('# {0:11g} {1:11.3f} {2:11.3f} {3:11.3f} {4:11.3f}\n'.format(T, Cp, H, S, G)) except ValueError: - logging.debug("Valid thermo for {0} is outside range for temperature {1}".format(species,T)) + logging.debug("Valid thermo for {0} is outside range for temperature {1}".format(species, T)) f.write('# =========== =========== =========== =========== ===========\n') - - string = 'thermo(label={0!r}, thermo={1!r})'.format(species.label, species.getThermoData()) - f.write('{0}\n\n'.format(prettify(string))) - + + thermo_string = 'thermo(label={0!r}, thermo={1!r})'.format(species.label, species.getThermoData()) + f.write('{0}\n\n'.format(prettify(thermo_string))) + f.close() # write chemkin file f = open(os.path.join(os.path.dirname(outputFile), 'chem.inp'), 'a') @@ -183,17 +193,17 @@ def save(self, outputFile): elementCounts = {'C': 0, 'H': 0} else: elementCounts = {'C': 0, 'H': 0} - string = writeThermoEntry(species, elementCounts=elementCounts, verbose=True) - f.write('{0}\n'.format(string)) + chemkin_thermo_string = writeThermoEntry(species, elementCounts=elementCounts, verbose=True) + f.write('{0}\n'.format(chemkin_thermo_string)) f.close() # write species dictionary - f = open(os.path.join(os.path.dirname(outputFile), 'species_dictionary.txt'), 'a') if isinstance(species, Species): if species.molecule and isinstance(species.molecule[0], Molecule): - f.write(species.molecule[0].toAdjacencyList(removeH=False,label=species.label)) - f.write('\n') - f.close() + with open(os.path.join(os.path.dirname(outputFile), 'species_dictionary.txt'), 'a') as f: + f.write(species.molecule[0].toAdjacencyList(removeH=False, label=species.label)) + f.write('\n') + return chemkin_thermo_string def plot(self, outputDirectory): """ @@ -208,17 +218,17 @@ def plot(self, outputDirectory): import matplotlib.pyplot as plt except ImportError: return - - Tlist = numpy.arange(10.0, 2501.0, 10.0) - Cplist = numpy.zeros_like(Tlist) - Cplist1 = numpy.zeros_like(Tlist) - Hlist = numpy.zeros_like(Tlist) - Hlist1 = numpy.zeros_like(Tlist) - Slist = numpy.zeros_like(Tlist) - Slist1 = numpy.zeros_like(Tlist) - Glist = numpy.zeros_like(Tlist) - Glist1 = numpy.zeros_like(Tlist) - + + Tlist = np.arange(10.0, 2501.0, 10.0) + Cplist = np.zeros_like(Tlist) + Cplist1 = np.zeros_like(Tlist) + Hlist = np.zeros_like(Tlist) + Hlist1 = np.zeros_like(Tlist) + Slist = np.zeros_like(Tlist) + Slist1 = np.zeros_like(Tlist) + Glist = np.zeros_like(Tlist) + Glist1 = np.zeros_like(Tlist) + conformer = self.species.conformer thermo = self.species.getThermoData() for i in range(Tlist.shape[0]): @@ -231,28 +241,28 @@ def plot(self, outputDirectory): Slist1[i] = thermo.getEntropy(Tlist[i]) Hlist1[i] = thermo.getEnthalpy(Tlist[i]) * 0.001 Glist1[i] = thermo.getFreeEnergy(Tlist[i]) * 0.001 - except (ValueError,AttributeError): + except (ValueError, AttributeError): continue - fig = plt.figure(figsize=(10,8)) + fig = plt.figure(figsize=(10, 8)) fig.suptitle('{0}'.format(self.species.label)) - plt.subplot(2,2,1) + plt.subplot(2, 2, 1) plt.plot(Tlist, Cplist / 4.184, '-r', Tlist, Cplist1 / 4.184, '-b') plt.xlabel('Temperature (K)') plt.ylabel('Heat capacity (cal/mol*K)') plt.legend(['statmech', 'fitted'], loc=4) - plt.subplot(2,2,2) + plt.subplot(2, 2, 2) plt.plot(Tlist, Slist / 4.184, '-r', Tlist, Slist1 / 4.184, '-b') plt.xlabel('Temperature (K)') plt.ylabel('Entropy (cal/mol*K)') - plt.subplot(2,2,3) + plt.subplot(2, 2, 3) plt.plot(Tlist, Hlist / 4.184, '-r', Tlist, Hlist1 / 4.184, '-b') plt.xlabel('Temperature (K)') plt.ylabel('Enthalpy (kcal/mol)') - plt.subplot(2,2,4) + plt.subplot(2, 2, 4) plt.plot(Tlist, Glist / 4.184, '-r', Tlist, Glist1 / 4.184, '-b') plt.xlabel('Temperature (K)') plt.ylabel('Gibbs free energy (kcal/mol)') diff --git a/documentation/.gitignore b/documentation/.gitignore index b212751411..35428aea4c 100644 --- a/documentation/.gitignore +++ b/documentation/.gitignore @@ -6,4 +6,4 @@ # Compiled documentation build/* - +source/_build diff --git a/documentation/RMG-Py_API_Reference.pdf b/documentation/RMG-Py_API_Reference.pdf index 8db2629889..2ac37536f0 100644 Binary files a/documentation/RMG-Py_API_Reference.pdf and b/documentation/RMG-Py_API_Reference.pdf differ diff --git a/documentation/RMG-Py_and_Arkane_Documentation.pdf b/documentation/RMG-Py_and_Arkane_Documentation.pdf index 35565dde82..899d8fd77d 100644 Binary files a/documentation/RMG-Py_and_Arkane_Documentation.pdf and b/documentation/RMG-Py_and_Arkane_Documentation.pdf differ diff --git a/documentation/source/_templates/layout.html b/documentation/source/_templates/layout.html index eb1f46a9f7..d285f52852 100644 --- a/documentation/source/_templates/layout.html +++ b/documentation/source/_templates/layout.html @@ -68,3 +68,17 @@ {%- endif %} {% endblock %} + +{% block footer %} +{{ super() }} + + +{% endblock %} diff --git a/documentation/source/reference/molecule/atomtype.rst b/documentation/source/reference/molecule/atomtype.rst index 98ad01d979..78bc07b8d5 100644 --- a/documentation/source/reference/molecule/atomtype.rst +++ b/documentation/source/reference/molecule/atomtype.rst @@ -122,4 +122,8 @@ Atom type Description ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``I`` iodine atom with any local bond structure ``I1s`` iodine atom with three lone pairs and zero to one single bonds +*Fluorine atom types* +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ +``F`` fluorine atom with any local bond structure +``F1s`` fluorine atom with three lone pairs and zero to one single bonds =============== ============================================================================================================================================================== diff --git a/documentation/source/users/arkane/index.rst b/documentation/source/users/arkane/index.rst index c738d9059d..113022d2c4 100644 --- a/documentation/source/users/arkane/index.rst +++ b/documentation/source/users/arkane/index.rst @@ -11,7 +11,6 @@ Arkane User's Guide introduction installation input - input_pdep input_explorer running output diff --git a/documentation/source/users/arkane/input.rst b/documentation/source/users/arkane/input.rst index 4e08df0179..92b3e556df 100644 --- a/documentation/source/users/arkane/input.rst +++ b/documentation/source/users/arkane/input.rst @@ -1,6 +1,6 @@ -************************************************************************************* -Creating Input Files for Thermodynamics and High-Pressure Limit Kinetics Computations -************************************************************************************* +******************** +Creating Input Files +******************** Syntax ====== @@ -16,10 +16,13 @@ either single or double quotes. The following is a list of all the components of a Arkane input file for thermodynamics and high-pressure limit kinetics computations: -=========================== ==================================================================== +=========================== ============================================================================================ Component Description -=========================== ==================================================================== -``modelChemistry`` Level of theory from quantum chemical calculations +=========================== ============================================================================================ +``modelChemistry`` Level of theory from quantum chemical calculations, see ``Model Chemistry`` table below +``levelOfTheory`` Level of theory, free text format (only used for archiving). Suggested format: + ``energy_method/basis_set//geometry_method/basis_set, rotors at rotor_method/basis_set`` +``author`` Author's name. Used when saving statistical mechanics properties as a .yml file. ``atomEnergies`` Dictionary of atomic energies at ``modelChemistry`` level ``frequencyScaleFactor`` A factor by which to scale all frequencies ``useHinderedRotors`` ``True`` (by default) if hindered rotors are used, ``False`` if not @@ -31,24 +34,38 @@ Component Description ``statmech`` Loads statistical mechanics parameters ``thermo`` Performs a thermodynamics computation ``kinetics`` Performs a high-pressure limit kinetic computation -=========================== ==================================================================== +=========================== ============================================================================================ + +For pressure dependent kinetics output, the following components are necessary: + +=========================== ============================================================================================ +Component Description +=========================== ============================================================================================ +``network`` Divides species into reactants, isomers, products and bath gases +``pressureDependence`` Defines parameters necessary for solving master equation +=========================== ============================================================================================ + Model Chemistry =============== -The first item in the input file should be a ``modelChemistry`` assignment -with a string describing the model chemistry. +The first item in the input file should be a ``modelChemistry`` assignment with a string describing the model +chemistry. The ``modelChemistry`` could either be in a `single point // frequency` format, e.g., +`CCSD(T)-F12a/aug-cc-pVTZ//B3LYP/6-311++G(3df,3pd)`, just the `single point`, e.g., `CCSD(T)-F12a/aug-cc-pVTZ`, +or a composite method, e.g., `CBS-QB3`. -Arkane uses this information to adjust the computed energies to the usual gas-phase reference +Arkane uses the single point level to adjust the computed energies to the usual gas-phase reference states by applying atom, bond and spin-orbit coupling energy corrections. This is particularly important for ``thermo()`` calculations (see below). Note that the user must specify under the ``species()`` function the type and number of bonds for Arkane to apply these corrections. +The frequency level is used to determine the frequency scaling factor if not given in the input file, and if it exists +in Arkane (see the below table for existing frequency scaling factors). The example below specifies CBS-QB3 as the model chemistry:: modelChemistry = "CBS-QB3" -Alternatively, the atomic energies at the ``modelChemistry`` level of theory can be directly -specified in the input file by providing a dictionary of these energies in the following format:: +Also, the atomic energies at the single point level of theory can be directly specified in the input file by providing +a dictionary of these energies in the following format:: atomEnergies = { 'H': -0.499818, @@ -127,25 +144,30 @@ The frequency scale factor is automatically assigned according to the supplied ` Species ======= -Each species of interest must be specified using a ``species()`` function, which can be input in two different ways, +Each species of interest must be specified using a ``species()`` function, which can be input in three different ways, discussed in the separate subsections below: 1. By pointing to the output files of quantum chemistry calculations, which Arkane will parse for the necessary -molecular properties -2. By directly entering the molecular properties +molecular properties. +2. By directly entering the molecular properties. +3. By pointing to an appropriate YAML file. -Within a single input file, both Option #1 and #2 may be used for different species. +Within a single input file, any of the above options may be used for different species. Option #1: Automatically Parse Quantum Chemistry Calculation Output ------------------------------------------------------------------- For this option, the ``species()`` function only requires two parameters, as in the example below:: - species('C2H6', 'C2H6.py') + species('C2H6', 'C2H6.py', + structure = SMILES('CC')) The first parameter (``'C2H6'`` above) is the species label, which can be referenced later in the input file. The second parameter (``'C2H6.py'`` above) points to the location of another python file containing details of the species. This file -will be referred to as the species input file. +will be referred to as the species input file. The third parameter (``'structure = SMILES('CC')'`` above) +gives the species structure (either SMILES, adjacencyList, or InChI could be used). The structure parameter isn't +necessary for the calculation, however if it is not specified a .yml file representing an ArkaneSpecies will not be +generated. The species input file accepts the following parameters: @@ -153,7 +175,7 @@ The species input file accepts the following parameters: Parameter Required? Description ======================= =========================== ==================================== ``bonds`` optional Type and number of bonds in the species -``linear`` yes ``True`` if the molecule is linear, ``False`` if not +``linear`` optional ``True`` if the molecule is linear, ``False`` if not ``externalSymmetry`` yes The external symmetry number for rotation ``spinMultiplicity`` yes The ground-state spin multiplicity (degeneracy) ``opticalIsomers`` yes The number of optical isomers of the species @@ -306,8 +328,10 @@ scan in the following format:: The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``. -The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these -commonly encountered symmetry numbers. First, ``symmetry = 3``: +The ``symmetry`` parameter will usually equal either 1, 2 or 3. It could be determined automatically by Arkane +(by simply not specifying it altogether), however it is always better to explicitly specify it if it is known. If it is +determined by Arkane, the log file will specify the determined value and what it was based on. Below are examples of +internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``: .. image:: symmetry_3_example.png @@ -380,6 +404,77 @@ for specifying the same ``rotors`` entry are commented out):: Note that the atom labels identified within the rotor section should correspond to the indicated geometry. +Additional parameters for pressure dependent networks +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Additional parameters apply only to molecules in pressure depedent networks + +======================= =================================== ==================================== +Parameter Required? Description +======================= =================================== ==================================== +``structure`` all species except bath gas A chemical structure for the species defined using either SMILES, adjacencyList, or InChI +``molecularWeight`` optional for all species The molecular weight, if not given it is calculated based on the structure +``reactive`` only bath gases Boolean indicating whether the molecule reacts, set to ``False`` for bath gases. default is ``True`` +``collisionModel`` unimolecular isomers and bath gases Transport data for the species +``energyTransferModel`` unimolecular isomers Assigned with ``SingleExponentialDown`` model +======================= =================================== ==================================== + +The ``structure`` parameter is defined by SMILES, adjList, or InChI. For instance, either representation is +acceptable for the acetone molecule: :: + + structure = SMILES('CC(C)=O') + + structure = adjacencyList("""1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} + 2 C u0 p0 c0 {1,S} {3,S} {4,D} + 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} + 4 O u0 p2 c0 {2,D} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S} + 7 H u0 p0 c0 {1,S} + 8 H u0 p0 c0 {3,S} + 9 H u0 p0 c0 {3,S} + 10 H u0 p0 c0 {3,S}""") + + structure = InChI('InChI=1S/C3H6O/c1-3(2)4/h1-2H3') + +The ``molecularWeight`` parameter should be defined in the quantity format ``(value, 'units')`` +, for example: :: + + molecularWeight = (44.04, 'g/mol') + +If the ``molecularWeight`` parameter is not given, it is calculated by Arkane based +on the chemical structure. + +The ``collisionModel`` is defined for unimolecular isomers with the transport data using a +``TransportData`` object: :: + + collisionModel = TransportData(sigma=(3.70,'angstrom'), epsilon=(94.9,'K')) + +``sigma`` and ``epsilon`` are Lennard-Jones parameters, which can be estimated using the Joback method on the +`RMG website `_. + +The ``energyTransferModel`` model available is a ``SingleExponentialDown``. + +* ``SingleExponentialDown`` - Specify ``alpha0``, ``T0`` and ``n`` for the + average energy transferred in a deactiving collision + + .. math :: \left< \Delta E_\mathrm{down} \right> = \alpha_0 \left( \frac{T}{T_0} \right)^n + +An example of a typical ``energyTransferModel`` function is: :: + + energyTransferModel = SingleExponentialDown( + alpha0 = (0.5718,'kcal/mol'), + T0 = (300,'K'), + n = 0.85, + ) + +Parameters for the single exponential down model of collisional energy transfer are usually obtained from analogous +systems in literature. For example, if the user is interested in a pressure-dependent network with overall molecular +formula C7H8, the single exponential down parameters for toluene in helium availabe from literature could be used for +all unimolecular isomers in the network (assuming helium is the bath gas). One helpful literature source for calculated +exponential down parameters is the following paper: +http://www.sciencedirect.com/science/article/pii/S1540748914001084#s0060 + Option #2: Directly Enter Molecular Properties ---------------------------------------------- @@ -400,7 +495,6 @@ Parameter Required? Description ``modes`` yes The molecular degrees of freedom (see below) ``spinMultiplicity`` yes The ground-state spin multiplicity (degeneracy), sets to 1 by default if not used ``opticalIsomers`` yes The number of optical isomers of the species, sets to 1 by default if not used -``reactive`` only bath gases Boolean indicating whether the molecule reacts, set to ``False`` for bath gases. default is ``True`` ======================= =========================== ==================================== The ``label`` parameter should be set to a string with the desired name for the species, which can be reference later in @@ -422,7 +516,7 @@ states, intermediates and products are reported relative to that. Also note that the value of ``E0`` provided here will be used directly, i.e., no atom or bond corrections will be applied. -If you want Cantherm to correct for zero point energy, you can either just place +If you want Arkane to correct for zero point energy, you can either just place the raw units in Hartree (as if it were read directly from quantum): E0 = 547.6789753223456 @@ -540,16 +634,66 @@ Note that the format of the ``species()`` function above is identical to the ``c in ``output.py``. Therefore, the user could directly copy the ``conformer()`` output of an Arkane job to another Arkane input file, change the name of the function to ``species()`` (or ``transitionState()``, if appropriate, see next section) and run a new Arkane job in this manner. This can be useful if the user wants to easily switch a ``species()`` -function from Option #1 (parsing quantum chemistry calculation output) to Option #2 (directly enter molecular properties). +function from `Option #1: Automatically Parse Quantum Chemistry Calculation Output`_ to +`Option #2: Directly Enter Molecular Properties`_. + + +Additional parameters for pressure dependent networks +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Additional parameters apply only to molecules in pressure depedent networks + +======================= =================================== ==================================== +Parameter Required? Description +======================= =================================== ==================================== +``structure`` all species except bath gas A chemical structure for the species defined using either SMILES, adjacencyList, or InChI +``reactive`` only bath gases Boolean indicating whether the molecule reacts, set to ``False`` for bath gases. default is ``True`` +``collisionModel`` unimolecular isomers and bath gases Transport data for the species +``energyTransferModel`` unimolecular isomers Assigned with ``SingleExponentialDown`` model +``thermo`` optional Thermo data for the species +======================= =================================== ==================================== + +The parameters ``structure``, ``molecularWeight``, ``collisionModel`` and ``energyTransferModel`` were already discussed +above in `Species Parameters`_. + +When the ``thermo`` parameter is specified, Arkane will approximate the modes +of vibration and energy from the thermodynamic parameters, and will utilize this +in its solution of the pressure dependent network. This is analygous to how RMG +calculates thermodynamic parameters for pressure dependent mechanisms. + +The ``thermo`` parameter has the following synatx:: + + thermo = NASA(polynomials=[ + NASAPolynomial(coeffs=[3.81543,0.0114632,0.000281868, + -5.70609e-07,3.57113e-10,45814.7,14.9594], + Tmin=(10,'K'), Tmax=(510.16,'K')), + NASAPolynomial(coeffs=[-1.32176,0.0893697,-5.78295e-05, + 1.78722e-08,-2.11223e-12,45849.2,31.4869], + Tmin=(510.16,'K'), Tmax=(3000,'K')) + ], + Tmin=(10,'K'), Tmax=(3000,'K')), + + +Option #3: Automatically Parse YAML files +----------------------------------------- +Arkane automatically saves a .yml file representing an ArkaneSpecies in an ``ArkaneSpecies`` folder under the run +directory with the statistical mechanics properties of a species along with additional useful metadata. This process is +triggered whenever a ``thermo`` calculation is ran for a species with a specified structure. To automatically generate +such file in the first place, a species has to be defined using one of the other options above. The generated .yml file +could conveniently be used when referring to this species in subsequent Arkane jobs. We intend to create an online +repository of Arkane .yml files, from which users would be able to pick the desired species calculated at an appropriate +level of theory (if available), and directly use them for kinetic or pressure-dependent calculations. Once such +repository becomes available, a full description will be added to these pages. Transition State ================ -Transition state(s) are only required when performimg kinetics computations. +Transition state(s) are only required when performing kinetics computations. Each transition state of interest must be specified using a ``transitionState()`` -function, which is analogous to the ``species()`` function described above. Therefore, the ``transitionState()`` function -may also be specified in two ways: `Option #1: Automatically Parse Quantum Chemistry Calculation Output`_ and -`Option #2: Directly Enter Molecular Properties`_ +function, which is analogous to the ``species()`` function described above. Therefore, the ``transitionState()`` +function may also be specified in two ways: `Option #1: Automatically Parse Quantum Chemistry Calculation Output`_ and +`Option #2: Directly Enter Molecular Properties`_. Note that currently a transitions state cannot be specified +using a YAML file (Option #3). The following is an example of a typical ``transitionState()`` function using Option #1:: @@ -591,15 +735,16 @@ This is only required if you wish to perform a kinetics computation. Each reaction of interest must be specified using a ``reaction()`` function, which accepts the following parameters: -====================== ========================================================= -Parameter Description -====================== ========================================================= -``label`` A unique string label used as an identifier -``reactants`` A list of strings indicating the labels of the reactant species -``products`` A list of strings indicating the labels of the product species -``transitionState`` The string label of the transition state -``tunneling`` Method of estimating the quantum tunneling factor (optional) -====================== ========================================================= +====================== ==================== ============================================================================================================ +Parameter Required? Description +====================== ==================== ============================================================================================================ +``label`` All reactions A name for the reaction +``reactants`` All reactions A list of reactant species +``products`` All reactions A list of product species +``transitionState`` All reactions The transition state +``kinetics`` Optional The high pressure-limit kinetics for the reaction, for pdep calculations +``tunneling`` Optional The type of tunneling model (either 'Eckhart' or 'Wigner') to use for tunneling through the reaction barrier +====================== ==================== ============================================================================================================ The following is an example of a typical reaction function:: @@ -611,10 +756,35 @@ The following is an example of a typical reaction function:: tunneling='Eckart' ) -Note: the quantum tunneling factor method that may be assigned is either ``'Eckart'`` or ``'Wigner'``. +Note that the reactants and products must have been previously declared using a ``species()`` function, +using the same name labels. Transition states must also be previously declared using a +``transitionState()`` function. +The quantum tunneling factor method that may be assigned is either ``'Eckart'`` or ``'Wigner'``. -Thermodynamics Computations -=========================== + +The ``kinetics`` parameter is only useful in pressure dependent calculations. +If the optional ``kinetics`` parameter is specified, Arkane will perform an inverse +Laplace transform (ILT) on the high pressure-limit kinetics provided to estimate +the microcanonical rate coefficients, :math:`k(E)`, needed for the master +equation (refer to Theory manual for more detail). This feature is useful for +barrierless reactions, such as radical recombinations, which don't have an +obvious transition state. If the ILT approach to calculating :math:`k(E)` is taken, +a placeholder ``transitionState`` must still be defined with an ``E0`` equal +to the energy of the higher energy species +it is connecting. +If the optional ``kinetics`` entry is not specified, Arkane will calculate the required kinetic +coefficients on its own. The ``kinetics`` entry is particularly useful to specify rates of barrierless +reactions (for which Arkane cannot yet calculate high-pressure limit rates). +The ``kinetics`` argument has the following syntax:: + + kinetics = Arrhenius(A=(2.65e6,'m^3/(mol*s)'), n=0.0, Ea=(0.0,'kcal/mol'), T0=(1,"K")), + +For high pressure limit kinetics calculations, specifying the ``kinetics`` +parameter will just output the value specified by the ``kinetics`` parameter, +without using transition state theory. + +Thermodynamics +============== Use a ``thermo()`` function to make Arkane execute the thermodynamic parameters computatiom for a species. Pass the string label of the species @@ -627,8 +797,8 @@ Below is a typical ``thermo()`` execution function:: thermo('ethane', 'NASA') -Kinetics Computations -===================== +High Pressure Limit Kinetics +============================ Use a ``kinetics()`` function to make Arkane execute the high-pressure limit kinetic parameters computation for a reaction. The ``'label'`` string must correspond to that of @@ -665,12 +835,142 @@ with the reaction label, delineates the semi-normalized sensitivity coefficients at all requested conditions. A horizontal bar figure is automatically generated per reaction with subplots for both the forward and reverse direction at all conditions. +Pressure Dependent Network Specification +======================================== + +To obtain pressure dependent rates, you need to add two different sections to +the file. First, a declaration for the overall network must be given using the +``network()`` function, which specifies which spiecies are contained in this +reaction network. After that you will need to create a ``pressureDependence()`` +block that indicates how the pressure dependence calculation should be conducted. + +This section will go over the first of these sections, the ``network()`` function. +This includes setting the following paramters: + +====================== ================================================================================ +Parameter Description +====================== ================================================================================ +``label`` A name for the network +``isomers`` A list of species participating in unimolecular reaction channels +``reactants`` A list of the species that participate in bimolecular reactant channels +``bathGas`` A dictionary of bath gases and their respective mole fractions, adding up to 1.0 +====================== ================================================================================ + +Arkane is largely able to determine the molecular configurations that define +the potential energy surface for your reaction network simply by inspecting the +path reactions. However, you must indicate which unimolecular and bimolecular +configurations you wish to include in the master equation formulation; all +others will be treated as irreversible sinks. + +Note that all species and bath gases used in the ``network`` function must have been +previously declared with the same name labels in a previous ``species`` function in the +input file. + +You do not need to specify the product channels (infinite sinks) in this +manner, as any configuration not marked as an isomer or reactant channel will +be treated as a product channel. + +An example of the ``network`` function is given below along with a scheme of the network:: + + + network( + label = 'acetyl + O2', + isomers = [ + 'acetylperoxy', + 'hydroperoxylvinoxy', + ], + reactants = [ + ('acetyl', 'oxygen'), + ], + bathGas = { + 'nitrogen': 0.4, + 'argon': 0.6, + } + ) + +.. image:: acetyl+O2.jpg + +Image source: `J.W. Allen, PhD dissertation, MIT 2013 `_, +calculated at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level of theory + +Pressure Dependent Rate Calculation +=================================== + +The overall parameters for the pressure-dependence calculation must be defined in a +``pressureDependence()`` function at the end of the input file. The parameters are: + +============================================= ==================== ============================================================================================================ +Parameter Required? Description +============================================= ==================== ============================================================================================================ +``label`` Yes Use the name for the ``network`` declared previously +``method`` Yes Method to use for calculating the pdep network. Use either ``'modified strong collision'``, ``'reservoir state'``, or ``'chemically-significant eigenvalues'`` +``interpolationModel`` Yes Select the output type for the pdep kinetics, either in ``'chebyshev'`` or ``'pdeparrhenius'`` (plog) format +``activeKRotor`` No A flag indicating whether to treat the K-rotor as active or adiabatic (default ``True``) +``activeJRotor`` No A flag indicating whether to treat the J-rotor as active or adiabatic (default ``True``) +``Tmin``/``Tmax``/``Tcount`` **or** ``Tlist`` Yes Define temperatures at which to compute (and output) :math:`k(T,P)` +``Pmin``/``Pmax``/``Pcount`` **or** ``Plist`` Yes Define pressures at which to compute (and output) :math:`k(T,P)` +``maximumGrainSize`` Yes Defines the upper bound on grain spacing in master equation calculations. +``minimumGrainCount`` Yes Defines the minimum number of grains in master equation calculation. +``sensitivity_conditions`` No Specifies the conditions at which to run a network sensitivity analysis. +============================================= ==================== ============================================================================================================ + +An example of the Pressure-dependent algorithm parameters function for the acetyl + O2 network is shown below:: + + pressureDependence( + label='acetyl + O2', + Tmin=(300.0,'K'), Tmax=(2000.0,'K'), Tcount=8, + Pmin=(0.01,'bar'), Pmax=(100.0,'bar'), Pcount=5, + #Tlist = ([300, 400, 600, 800, 1000, 1250, 1500, 1750, 2000],'K') + #Plist = ([0.01, 0.1, 1.0, 10.0, 100.0],'bar') + maximumGrainSize = (1.0,'kcal/mol'), + minimumGrainCount = 250, + method = 'modified strong collision', + #method = 'reservoir state', + #method = 'chemically-significant eigenvalues', + interpolationModel = ('chebyshev', 6, 4), + #interpolationModel = ('pdeparrhenius'), + #activeKRotor = True, + activeJRotor = True, + sensitivity_conditions = [[(1000, 'K'), (1, 'bar')], [(1500, 'K'), (10, 'bar')]] + ) + + +Temperature and Pressure Ranges +------------------------------- + +Arkane will compute the :math:`k(T,P)` values on a grid of temperature and +pressure points. ``Tmin``, ``Tmax``, and ``Tcount`` values, as well as ``Pmin``, ``Pmax``, and ``Pcount`` parameter +values must be provided. Arkane will automatically choose the intermediate temperatures based on the interpolation model +you wish to fit. This is the recommended approach. + +Alternatively, the grid of temperature and pressure points can be specified explicitly using ``Tlist`` and/or ``Plist``. + + +Energy Grains +------------- + +Determine the fineness of the energy grains to be used in the master equation calculations. Dictate +the ``maximumGrainSize``, and the ``minimumGrainCount``. + +Sensitivity analysis +-------------------- + +Arkane also has the ability to vary barrier heights and generate sensitivity coefficients as a function of changes +in ``E0`` with the ``sensitivity_conditions`` argument. For each desired condition, place its corresponding temperature +and pressure within the list of ``sensitivity_conditions``. See the example above for syntax. + +The output of a sensitivity analysis is saved into a ``sensitivity`` folder in the output directory. A text file, named +with the network label, delineates the semi-normalized sensitivity coefficients ``dln(k)/dE0`` in units of ``mol/J`` +for all network reactions (both directions if reversible) at all requested conditions. Horizontal bar figures are +automatically generated per network reaction, showing the semi-normalized sensitivity coefficients at all conditions. + + Examples ======== Perhaps the best way to learn the input file syntax is by example. To that end, a number of example input files and their corresponding output have been given -in the ``examples`` directory. +in the ``examples/arkane`` directory. Troubleshooting and FAQs ======================== diff --git a/documentation/source/users/arkane/input_explorer.rst b/documentation/source/users/arkane/input_explorer.rst index 6cc8719e41..2627c46fb6 100644 --- a/documentation/source/users/arkane/input_explorer.rst +++ b/documentation/source/users/arkane/input_explorer.rst @@ -12,7 +12,7 @@ pressure-dependent calculation input file you append an explorer block. For exa explorer( source=['methoxy'], - explore_tol=(1e-2,'s^-1'), + explore_tol=0.01, energy_tol=1e4, flux_tol=1e-6, ) @@ -23,11 +23,10 @@ source channel. The network is expanded starting from this starting isomer/chan Network Exploration =================== -The ``explore_tol`` is largest acceptable total rate at which isomers inside the network isomerize to become -isomers that are not part of the network. Network expansion is done starting from just the network source using +The ``explore_tol`` is a fraction of the flux from all net reactions from the source to the other channels in the network. Network expansion is done starting from just the network source using values from the rest of the Arkane job when available, otherwise from RMG. It cycles through all of the temperature and pressure points specified for fitting in the pressure dependence job and checks the total network -leak rate at each one. Whenever this rate is greater than ``explore_tol`` the outside isomer with the most leak is +leak rate at each one. Whenever this rate is greater than ``explore_tol*kchar``, where ``kchar`` is the total flux from all net reactions away from the source, the outside isomer with the most leak is added to the network and reacted and the loop is flagged to cycle through all of the temperatures and pressures again. Once this loop is finished a network_full.py file is generated in the pdep directory that has the full explored network. diff --git a/documentation/source/users/arkane/input_pdep.rst b/documentation/source/users/arkane/input_pdep.rst deleted file mode 100644 index 9e3e7730f6..0000000000 --- a/documentation/source/users/arkane/input_pdep.rst +++ /dev/null @@ -1,825 +0,0 @@ -******************************************************** -Creating Input Files for Pressure Dependent Calculations -******************************************************** - -Syntax -====== - -There are four parts to a pressure-dependent calculation input file, giving the species, transition states, -path reactions, reaction network, and algorithm -parameters. The species section must come before the reaction section. Before -discussing each of these sections, a brief word on the general input file -syntax will be given. - -The format of Arkane input files is based on Python syntax. In fact, Arkane -input files are valid Python source code, and this is used to facilitate -reading of the file. - -Each section is made up of one or more function calls, where parameters are -specified as text strings, numbers, or objects. Text strings must be wrapped in -either single or double quotes. - -The following is a list of all the components of a Arkane input file for pressure-dependent calculations: - -=========================== ================================================================ -Component Description -=========================== ================================================================ -``modelChemistry`` Level of theory from quantum chemical calculations -``atomEnergies`` Dictionary of atomic energies at ``modelChemistry`` level -``frequencyScaleFactor`` A factor by which to scale all frequencies -``useHinderedRotors`` ``True`` if hindered rotors are used, ``False`` if not -``useAtomCorrections`` ``True`` if atom corrections are used, ``False`` if not -``useBondCorrections`` ``True`` if bond corrections are used, ``False`` if not -``species`` Contains parameters for non-transition states -``transitionState`` Contains parameters for transition state(s) -``reaction`` Required for performing kinetic computations -``network`` Divides species into reactants, isomers, products and bath gases -``pressureDependence`` Defines parameters necessary for solving master equation -``statmech`` Loads statistical mechanics parameters -``thermo`` Performs a thermodynamics computation -``kinetics`` Performs a high-pressure limit kinetic computation -=========================== ================================================================ - -Note that many of the functions in the table above overlap with the functions available for -`thermodynamics and high-pressure limit kinetics computations `_. For most of these overlapping -functions, the input is identical. Important differences are mentioned in the sections below. - -Model Chemistry -=============== - -The first item in the input file should be a ``modelChemistry`` assignment -with a string describing the model chemistry. - -Arkane uses this information to adjust the computed energies to the usual gas-phase reference -states by applying atom, bond and spin-orbit coupling energy corrections. This is particularly -important for ``thermo()`` calculations (see below). Note that the user must specify under the -``species()`` function the type and number of bonds for Arkane to apply these corrections. -The example below specifies CBS-QB3 as the model chemistry:: - - modelChemistry = "CBS-QB3" - -Alternatively, the atomic energies at the ``modelChemistry`` level of theory can be directly -specified in the input file by providing a dictionary of these energies in the following format:: - - atomEnergies = { - 'H': -0.499818, - 'C': -37.78552, - 'N': -54.520543, - 'O': -74.987979, - 'S': -397.658253, - } - -Whether or not atomization energy corrections (AEC), bond corrections (BC), and spin orbit -corrections (SOC); and which elements are available for a given model chemistry is described -under `High-Pressure Limit: Model Chemistry `_ - -Frequency Scale Factor -====================== - -Frequency scale factors are empirically fit to experiment for different ``modelChemistry``. Refer to NIST website for -values (http://cccbdb.nist.gov/vibscalejust.asp). -For CBS-QB3, which is not included in the link above, ``frequencyScaleFactor = 0.99`` according to Montgomery et al. -(*J. Chem. Phys. 1999, 110, 2822–2827*). - -Species Parameters -================== - -Each species in the network must be specified using a ``species()`` function. -This includes all unimolecular isomers, bimolecular reactants and products, -and the bath gas(es). A species that appears in multiple bimolecular channels -need only be specified with a single ``species()`` function. - -The input to the ``species()`` function for a pressure-dependent calculation is the same as for a -`thermodynamic orhigh-pressure limit kinetics calculation `_, with the addition of a few extra -parameters needed to describe collisional energy transfer. There are two options for providing input to the -``species()`` function, which are described in the subsections below: - -1. By pointing to the output files of quantum chemistry calculations, which Arkane will parse for the necessary -molecular properties -2. By directly entering the molecular properties - -Within a single input file, both Option #1 and #2 may be used. - -Regardless of which option is used to specify molecular properties (e.g., vibrational frequencies, rotational constants) -in the ``species()`` function, the four parameters listed below (mostly relating to the collisional energy transfer -model) are always specified in the same way. - -======================= =================================== ==================================== -Parameter Required? Description -======================= =================================== ==================================== -``structure`` all species except bath gases A chemical structure for the species defined using either SMILES or InChI -``molecularWeight`` all species The molecular weight, if not given it is calculated based on the structure -``collisionModel`` unimolecular isomers and bath gases Transport data for the species -``energyTransferModel`` unimolecular isomers Assigned with ``SingleExponentialDown`` model -``reactive`` bath gases Booleanindicating whether the molecule reacts, set to ``False`` for bath gases. default is ``True`` -======================= =================================== ==================================== - -The ``structure`` parameter is defined by either SMILES or InChI. For instance, either representation is -acceptable for the acetone molecule: :: - - structure = SMILES('CC(C)=O') - - structure = adjacencyList("""1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} - 2 C u0 p0 c0 {1,S} {3,S} {4,D} - 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} - 4 O u0 p2 c0 {2,D} - 5 H u0 p0 c0 {1,S} - 6 H u0 p0 c0 {1,S} - 7 H u0 p0 c0 {1,S} - 8 H u0 p0 c0 {3,S} - 9 H u0 p0 c0 {3,S} - 10 H u0 p0 c0 {3,S}""") - - structure = InChI('InChI=1S/C3H6O/c1-3(2)4/h1-2H3') - -The ``molecularWeight`` parameter should be defined in the quantity format ``(value, 'units')`` -, for example: :: - - molecularWeight = (44.04, 'g/mol') - -If the ``molecularWeight`` parameter is not given, it is calculated by Arkane based -on the chemical structure. - -The ``collisionModel`` is defined for unimolecular isomers with the transport data using a -``TransportData`` object: :: - - collisionModel = TransportData(sigma=(3.70,'angstrom'), epsilon=(94.9,'K')) - -``sigma`` and ``epsilon`` are Lennard-Jones parameters, which can be estimated using the Joback method on the -`RMG website `_. - -The ``energyTransferModel`` model available is a ``SingleExponentialDown``. - -* ``SingleExponentialDown`` - Specify ``alpha0``, ``T0`` and ``n`` for the - average energy transferred in a deactiving collision - - .. math :: \left< \Delta E_\mathrm{down} \right> = \alpha_0 \left( \frac{T}{T_0} \right)^n - -An example of a typical ``energyTransferModel`` function is: :: - - energyTransferModel = SingleExponentialDown( - alpha0 = (0.5718,'kcal/mol'), - T0 = (300,'K'), - n = 0.85, - ) - -Parameters for the single exponential down model of collisional energy transfer are usually obtained from analogous -systems in literature. For example, if the user is interested in a pressure-dependent network with overall molecular -formula C7H8, the single exponential down parameters for toluene in helium availabe from literature could be used for -all unimolecular isomers in the network (assuming helium is the bath gas). One helpful literature source for calculated -exponential down parameters is the following paper: -http://www.sciencedirect.com/science/article/pii/S1540748914001084#s0060 - -The following subsections describe how the remaining molecular properties can be input to the ``species()`` function -using either Option #1 or #2 mentioned above. - -Option #1: Automatically Parse Quantum Chemistry Calculation Output -------------------------------------------------------------------- - -For this option, the ``species()`` function only requires two parameters in addition to the four parameters in the table -above, as shown in the example below:: - - species('acetylperoxy',''acetylperoxy.py', - structure = SMILES('CC(=O)O[O]'), - molecularWeight = (75.04,"g/mol"), - collisionModel = TransportData(sigma=(5.09,'angstrom'), epsilon=(473,'K')), - energyTransferModel = SingleExponentialDown( - alpha0 = (0.5718,'kcal/mol'), - T0 = (300,'K'), - n = 0.85, - ), - ) - -The first parameter (``'acetylperoxy'`` above) is the species label, which can be referenced later in the input file. -The second parameter (``'acetylperoxy.py'`` above) points to the location of another python file containing details of -the species. This file will be referred to as the species input file. - -The species input file accepts the following parameters: - -======================= =========================== ==================================== -Parameter Required? Description -======================= =========================== ==================================== -``bonds`` optional Type and number of bonds in the species -``linear`` yes ``True`` if the molecule is linear, ``False`` if not -``externalSymmetry`` yes The external symmetry number for rotation -``spinMultiplicity`` yes The ground-state spin multiplicity (degeneracy) -``opticalIsomers`` yes The number of optical isomers of the species -``energy`` yes The ground-state 0 K atomization energy in Hartree - (without zero-point energy) **or** - The path to the quantum chemistry output file containing the energy -``geometry`` yes The path to the quantum chemistry output file containing the optimized geometry -``frequencies`` yes The path to the quantum chemistry output file containing the computed frequencies -``rotors`` optional A list of :class:`HinderedRotor()` and/or :class:`FreeRotor()` objects describing the hindered/free rotors -======================= =========================== ==================================== - -The types and number of atoms in the species are automatically inferred from the quantum chemistry output and are used -to apply atomization energy corrections (AEC) and spin orbit corrections (SOC) for a given ``modelChemistry`` -(see `Model Chemistry`_). If not interested in accurate thermodynamics (e.g., if only using ``kinetics()``), then -atom corrections can be turned off by setting ``useAtomCorrections`` to ``False``. - -The ``bond`` parameter is used to apply bond corrections (BC) for a given ``modelChemistry``. - -Allowed bond types for the ``bonds`` parameter are, e.g., ``'C-H'``, ``'C-C'``, ``'C=C'``, ``'N-O'``, ``'C=S'``, -``'O=O'``, ``'C#N'``... - -``'O=S=O'`` is also allowed. - -The order of elements in for the bond correction is not important. Use ``-``/``=``/``#`` to denote a -single/double/triple bond, respectively. For example, for acetylperoxy radical we would write:: - - bonds = {'C-C': 1, 'C=O': 1, 'C-O': 1, 'O-O': 1, 'C-H': 3} - -The parameter ``linear`` only needs to be specified as either ``True`` or ``False``. The parameters ``externalSymmetry``, -``spinMultiplicity`` and ``opticalIsomers`` only accept integer values. -Note that ``externalSymmetry`` corresponds to the number of unique ways in which the species may be rotated about an -axis (or multiple axes) and still be indistinguishable from its starting orientation (reflection across a mirror plane -does not count as rotation about an axis). -For acetylperoxy radical, we would write:: - - linear = False - - externalSymmetry = 1 - - spinMultiplicity = 2 - - opticalIsomers = 1 - -The ``energy`` parameter is a dictionary with entries for different ``modelChemistry``. The entries can consist of either -floating point numbers corresponding to the 0 K atomization energy in Hartree (without zero-point energy correction), or -they can specify the path to a quantum chemistry calculation output file that contains the species's energy. For example:: - - energy = { - 'CBS-QB3': Log('acetylperoxy_cbsqb3.log'), - 'Klip_2': -79.64199436, - } - -In this example, the ``CBS-QB3`` energy is obtained from a Gaussian log file, while the ``Klip_2`` energy is specified -directly. The energy used will depend on what ``modelChemistry`` was specified in the input file. Arkane can parse the -energy from a Gaussian, Molpro, or QChem log file, all using the same ``Log`` class, as shown below. - -The input to the remaining parameters, ``geometry``, ``frequencies`` and ``rotors``, will depend on if hindered/free -rotors are included. Both cases are described below. - -Without Hindered/Free Rotors -~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In this case, only ``geometry`` and ``frequencies`` need to be specified, and they can point to the same or different -quantum chemistry calculation output files. The ``geometry`` file contains the optimized geometry, while the -``frequencies`` file contains the harmonic oscillator frequencies of the species in its optimized geometry. -For example:: - - geometry = Log('acetylperoxy_cbsqb3.log') - - frequencies = Log('acetylperoxy_freq.log') - -In summary, in order to specify the molecular properties of a species by parsing the output of quantum chemistry -calculations, without any hindered/free rotors, the species input file should look like the following (using -acetylperoxy as an example):: - - bonds = { - 'C-C': 1, - 'C=O': 1, - 'C-O': 1, - 'O-O': 1, - 'C-H': 3, - } - - linear = False - - externalSymmetry = 1 - - spinMultiplicity = 2 - - opticalIsomers = 1 - - energy = { - 'CBS-QB3': Log('acetylperoxy_cbsqb3.log'), - 'Klip_2': -79.64199436, - } - - geometry = Log('acetylperoxy_cbsqb3.log') - - frequencies = Log('acetylperoxy_freq.log') - -With Hindered/Free Rotors -~~~~~~~~~~~~~~~~~~~~~~~~~ -In this case, ``geometry``, ``frequencies`` and ``rotors`` need to be specified. Note that the ``geometry`` and -``frequencies`` parameters must point to the **same** quantum chemistry calculation output file. -For example:: - - geometry = Log('acetylperoxy_freq.log') - - frequencies = Log('acetylperoxy_freq.log') - -The ``geometry/frequencies`` log file must contain both the optimized geometry and the Hessian (matrix of partial second -derivatives of potential energy surface, also referred to as the force constant matrix), which is used to calculate the -harmonic oscillator frequencies. If Gaussian is used to generate the ``geometry/frequencies`` log file, the Gaussian -input file must contain the keyword ``iop(7/33=1)``, which forces Gaussian to output the complete Hessian. Because the -``iop(7/33=1)`` option is only applied to the first part of the Gaussian job, the job must be a ``freq`` job only -(as opposed to an ``opt freq`` job or a composite method job like ``cbs-qb3``, which only do the ``freq`` -calculation after the optimization). Therefore, the proper workflow for generating the ``geometry/frequencies`` log file -using Gaussian is: - -1. Perform a geometry optimization. -2. Take the optimized geometry from step 1, and use it as the input to a ``freq`` job with the following input keywords: ``#method basis-set freq iop(7/33=1)`` - -The output of step 2 is the correct log file to use for ``geometry/frequencies``. - -``rotors`` is a list of :class:`HinderedRotor()` and/or :class:`FreeRotor()` objects. Each :class:`HinderedRotor()` -object requires the following parameters: - -====================== ========================================================= -Parameter Description -====================== ========================================================= -``scanLog`` The path to the Gaussian/Qchem log file or text file containing the scan -``pivots`` The indices of the atoms in the hindered rotor torsional bond -``top`` The indices of all atoms on one side of the torsional bond (including the pivot atom) -``symmetry`` The symmetry number for the torsional rotation (number of indistinguishable energy minima) -``fit`` Fit to the scan data. Can be either ``fourier``, ``cosine`` or ``best`` (default). -====================== ========================================================= - -``scanLog`` can either point to a ``Log`` file, or simply a ``ScanLog``, with the path to a text file summarizing the -scan in the following format:: - - Angle (radians) Energy (kJ/mol) - 0.0000000000 0.0147251160 - 0.1745329252 0.7223109804 - 0.3490658504 2.6856059517 - . . - . . - . . - 6.2831853072 0.0000000000 - -The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``. - -The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these -commonly encountered symmetry numbers. First, ``symmetry = 3``: - -.. image:: symmetry_3_example.png - -Internal rotation of a methyl group is a common example of a hindered rotor with ``symmetry = 3``, such as the one -above. As shown, all three minima (and maxima) have identical energies, hence ``symmetry = 3``. - -Similarly, if there are only two minima along the internal rotor scan, and both have identical energy, then -``symmetry = 2``, as in the example below: - -.. image:: symmetry_2_example.png - -If any of the energy minima in an internal rotor scan are not identical, then the rotor has no symmetry -(``symmetry = 1``), as in the example below: - -.. image:: symmetry_1_example.png - -For the example above there are 3 local energy minima, 2 of which are identical to each other. However, the 3rd minima -is different from the other 2, therefore this internal rotor has no symmetry. - -For practical purposes, when determining the symmetry number for a given hindered rotor simply check if the internal -rotor scan looks like the ``symmetry = 2`` or ``3`` examples above. If it doesn’t, then most likely ``symmetry = 1``. - -Each :class:`FreeRotor()` object requires the following parameters: - -====================== ========================================================= -Parameter Description -====================== ========================================================= -``pivots`` The indices of the atoms in the free rotor torsional bond -``top`` The indices of all atoms on one side of the torsional bond (including the pivot atom) -``symmetry`` The symmetry number for the torsional rotation (number of indistinguishable energy minima) -====================== ========================================================= - -Note that a ``scanLog`` is not needed for :class:`FreeRotor()` because it is assumed that there is no barrier to -internal rotation. Modeling an internal rotation as a :class:`FreeRotor()` puts an upper bound on the impact of that -rotor on the species's overall partition function. Modeling the same internal rotation as a Harmonic Oscillator (default -if it is not specifed as either a :class:`FreeRotor()` or :class:`HinderedRotor()`) puts a lower bound on the impact of -that rotor on the species's overall partition function. Modeling the internal rotation as a :class:`HinderedRotor()` -should fall in between these two extremes. - -To summarize, the species input file with hindered/free rotors should look like the following example (different options -for specifying the same ``rotors`` entry are commented out):: - - bonds = { - 'C-C': 1, - 'C=O': 1, - 'C-O': 1, - 'O-O': 1, - 'C-H': 3, - } - - linear = False - - externalSymmetry = 1 - - spinMultiplicity = 2 - - opticalIsomers = 1 - - energy = { - 'CBS-QB3': Log('acetylperoxy_cbsqb3.log'), - 'Klip_2': -79.64199436, - } - - geometry = Log('acetylperoxy_freq.log') - - frequencies = Log('acetylperoxy_freq.log') - - rotors = [ - HinderedRotor(scanLog=Log('acetylperoxy_scan_1.log'), pivots=[1,5], top=[1,2,3,4], symmetry=3, fit='best'), - #HinderedRotor(scanLog=ScanLog('acetylperoxy_rotor_1.txt'), pivots=[1,5], top=[1,2,3,4], symmetry=3, fit='best'), - #FreeRotor(pivots=[1,5], top=[1,2,3,4], symmetry=3), - ] - -Note that the atom labels identified within the rotor section should correspond to the indicated geometry. - - -Option #2: Directly Enter Molecular Properties ----------------------------------------------- -While it is usually more convenient to have Arkane parse molecular properties from the output of quantum chemistry -calculations (see `Option #1: Automatically Parse Quantum Chemistry Calculation Output`_) there are instances where an -output file is not available and it is more convenient for the user to directly enter the molecular properties. This is -the case, for example, if the user would like to use calculations from literature, where the final calculated molecular -properties are often reported in a table (e.g., vibrational frequencies, rotational constants), but the actual output -file of the underlying quantum chemistry calculation is rarely provided. - -For this option, there are a number of required and optional parameters associated with a ``species()`` function: - -======================= =================================== ==================================== -Parameter Required? Description -======================= =================================== ==================================== -``label`` all species A unique string label used as an identifier -``structure`` all species except bath gas A chemical structure for the species defined using either SMILES, adjacencyList, or InChI -``E0`` all species The ground-state 0 K enthalpy of formation (including zero-point energy) -``modes`` all species The molecular degrees of freedom (see below) -``spinMultiplicity`` all species The ground-state spin multiplicity (degeneracy), sets to 1 by default if not used -``opticalIsomers`` all species The number of optical isomers of the species, sets to 1 by default if not used -``molecularWeight`` all species The molecular weight, if not given it is calculated based on the structure -``collisionModel`` unimolecular isomers and bath gases Transport data for the species -``energyTransferModel`` unimolecular isomers Assigned with ``SingleExponentialDown`` model -``thermo`` optional Thermo data for the species -======================= =================================== ==================================== - -The parameters ``structure``, ``molecularWeight``, ``collisionModel`` and ``energyTransferModel`` were already discussed -above in `Species Parameters`_. - -The ``label`` parameter should be set to a string with the desired name for the species, which can be reference later in -the input file. :: - - label = 'acetylperoxy' - -The ``E0`` ground state 0 K enthalpy of formation (including zero-point energy) should be given in the quantity format -``(value, 'units')``, using units of either ``kJ/mol``, ``kcal/mol``, ``J/mol``, or ``cal/mol``: :: - - E0 = (-34.6,'kcal/mol') - -Note that if Arkane is being used to calculate the thermochemistry of the species, it is critical that the value of -``E0`` is consistent with the definition above (0 K enthalpy of formation with zero-point energy). However, if the user -is only interested in kinetics, ``E0`` can be defined on any -arbitrary absolute energy scale, as long as the correct relative energies between various ``species()`` and -``transitionState()`` are maintained. For example, it is common in literature for the energy of some reactant(s) to be -arbitrarily defined as zero, and the energies of all transition states, intermediates and products are reported relative -to that. - -Also note that the value of ``E0`` provided here will be used directly, i.e., no atom or bond corrections will be applied. - -When specifying the ``modes`` parameter, define a list with the following types of degrees of freedom. To understand how -to define these degrees of freedom, please click on the links below: - -**Translational degrees of freedom** - -.. currentmodule:: rmgpy.statmech - -=============================== ================================================ -Class Description -=============================== ================================================ -:class:`IdealGasTranslation` A model of three-dimensional translation of an ideal gas -=============================== ================================================ - - - -**Rotational degrees of freedom** - -.. currentmodule:: rmgpy.statmech - -=========================== ==================================================== -Class Description -=========================== ==================================================== -:class:`LinearRotor` A model of two-dimensional rigid rotation of a linear molecule -:class:`NonlinearRotor` A model of three-dimensional rigid rotation of a nonlinear molecule -:class:`KRotor` A model of one-dimensional rigid rotation of a K-rotor -:class:`SphericalTopRotor` A model of three-dimensional rigid rotation of a spherical top molecule -=========================== ==================================================== - - -**Vibrational degrees of freedom** - -.. currentmodule:: rmgpy.statmech - -=========================== ==================================================== -Class Description -=========================== ==================================================== -:class:`HarmonicOscillator` A model of a set of one-dimensional harmonic oscillators -=========================== ==================================================== - -Note that the ``frequencies`` provided here will be used directly, i.e., the ``frequencyScaleFactor`` will not be applied. - -**Torsional degrees of freedom** - -.. currentmodule:: rmgpy.statmech - -=========================== ==================================================== -Class Description -=========================== ==================================================== -:class:`HinderedRotor` A model of a one-dimensional hindered rotation -:class:`FreeRotor` A model of a one-dimensional free rotation -=========================== ==================================================== - -The ``spinMultiplicity`` is defined using an integer, and is set to 1 if not indicated -in the ``species()`` function. :: - - spinMultiplicity = 2 - -Similarly, the ``opticalIsomers`` is also defined using an integer, and is set to 1 -if not used in the ``species()`` function. :: - - opticalIsomers = 1 - -The following is an example of a typical species item, based on the acetylperoxy -radical :math:`\ce{CH3C(=O)OO.}` (different options for specifying the same internal rotation are commented out):: - - species( - label = 'acetylperoxy', - structure = SMILES('CC(=O)O[O]'), - E0 = (-34.6,'kcal/mol'), - modes = [ - IdealGasTranslation(mass=(75.04,"g/mol")), - NonlinearRotor(inertia=([54.2977,104.836,156.05],"amu*angstrom^2"), symmetry=1), - HarmonicOscillator(frequencies=([319.695,500.474,536.674,543.894,727.156,973.365,1037.77,1119.72,1181.55,1391.11,1449.53,1454.72,1870.51,3037.12,3096.93,3136.39],"cm^-1")), - HinderedRotor(inertia=(7.38359,"amu*angstrom^2"), symmetry=1, fourier=([[-1.95191,-11.8215,0.740041,-0.049118,-0.464522],[0.000227764,0.00410782,-0.000805364,-0.000548218,-0.000266277]],"kJ/mol")), - HinderedRotor(inertia=(2.94723,"amu*angstrom^2"), symmetry=3, fourier=([[0.130647,0.0401507,-2.54582,-0.0436065,-0.120982],[-0.000701659,-0.000989654,0.00783349,-0.00140978,-0.00145843]],"kJ/mol")), - #FreeRotor(inertia=(7.38359,"amu*angstrom^2"), symmetry=1), - #FreeRotor(inertia=(2.94723,"amu*angstrom^2"), symmetry=3), - ], - spinMultiplicity = 2, - opticalIsomers = 1, - molecularWeight = (75.04,"g/mol"), - collisionModel = TransportData(sigma=(5.09,'angstrom'), epsilon=(473,'K')), - energyTransferModel = SingleExponentialDown( - alpha0 = (0.5718,'kcal/mol'), - T0 = (300,'K'), - n = 0.85, - ), - ) - -Note that the format of the ``species()`` function above is identical to the ``conformer()`` function output by Arkane -in ``output.py``. Therefore, the user could directly copy the ``conformer()`` output of an Arkane job to another Arkane -input file, change the name of the function to ``species()`` (or ``transitionState()``, if appropriate, see next -section) and run a new Arkane job in this manner. This can be useful if the user wants to easily switch a ``species()`` -function from Option #1 (parsing quantum chemistry calculation output) to Option #2 (directly enter molecular properties). - -Transition States -================= - -Transition states for reactions in the pressure dependent network should be defined very similarly to ``species`` -using a ``transitionState()`` function, however it has less parameters (``structure``, ``molecularWeight``, -``collisionModel`` and ``energyTransferModel`` aren't specified for a transition state). Like the ``species()`` -function, the ``transitionState()`` function may also be specified in two ways: -`Option #1: Automatically Parse Quantum Chemistry Calculation Output`_ and -`Option #2: Directly Enter Molecular Properties`_ - -The following is an example of a typical ``transitionState()`` function using Option #1:: - - transitionState('isom1', 'isom1.py') - -Just as for a ``species()`` function, the first parameter is the label for that transition state, and the second -parameter points to the location of another python file containing details of the transition state. This file will be -referred to as the transition state input file, and it accepts the same parameters as the species input file described in -`Option #1: Automatically Parse Quantum Chemistry Calculation Output`_. - -The following is an example of a typical ``transitionState()`` function using Option #2:: - - transitionState( - label = 'isom1', - E0 = (-5.8,'kcal/mol'), - modes = [ - IdealGasTranslation(mass=(75.04,"g/mol")), - NonlinearRotor(inertia=([49.3418,103.697,149.682],"u*angstrom**2"), symmetry=1, quantum=False), - HarmonicOscillator(frequencies=([148.551,306.791,484.573,536.709,599.366,675.538,832.594,918.413,1022.28,1031.45,1101.01,1130.05,1401.51,1701.26,1844.17,3078.6,3163.07],"cm^-1"), quantum=True), - ], - spinMultiplicity = 2, - opticalIsomers = 1, - frequency = (-1679.04,'cm^-1'), - ) - -The only additional parameter required for a ``transitionState()`` function as compared to a ``species()`` function is -``frequency``, which is the imaginary frequency of the transition state needed to account for tunneling. Refer to -`Option #2: Directly Enter Molecular Properties`_ for a more detailed description of the other parameters. - -Path Reactions -============== - -Each path reaction - a reaction directly connecting two molecular configurations in the network - is specified using a -``reaction()`` function. The following parameters are available: - -====================== ==================== ============================================================================================================ -Parameter Required? Description -====================== ==================== ============================================================================================================ -``label`` All reactions A name for the reaction -``reactants`` All reactions A list of reactant species -``products`` All reactions A list of product species -``transitionState`` All reactions The transition state -``kinetics`` Optional The high pressure-limit kinetics for the reaction -``tunneling`` Optional The type of tunneling model (either 'Eckhart' or 'Wigner') to use for tunneling through the reaction barrier -====================== ==================== ============================================================================================================ - -If the optional ``kinetics`` parameter is specified, Arkane will perform an inverse Laplace transform (ILT) on the high -pressure-limit kinetics provided to estimate the microcanonical rate coefficients, :math:`k(E)`, needed for the master -equation (refer to Theory manual for more detail). This feature is useful for barrierless reactions, such as radical -recombinations, which don't have an obvious transition state. If the ILT approach to calculating :math:`k(E)` is taken, -a placeholder ``transitionState`` must still be defined with an ``E0`` equal to the energy of the higher energy species -it is connecting. - -A typical ``reaction()`` function might look like this. :: - - reaction( - label = 'isom1', - reactants = ['acetylperoxy'], - products = ['hydroperoxylvinoxy'], - transitionState = 'isom1', - kinetics = Arrhenius(A=(2.65e6,'m^3/(mol*s)'), n=0.0, Ea=(0.0,'kcal/mol'), T0=(1,"K")), - tunneling = 'Eckart', - ) - -Note that the reactants and products must have been previously declared using a ``species()`` function, -using the same name labels. Transition states must also be previously declared using a -``transitionState()`` function. - -If the optional ``kinetics`` entry is not specified, Arkane will calculate the required kinetic -coefficients on its own. The ``kinetics`` entry is particularly useful to specify rates of barrierless -reactions (for which Arkane cannot yet calculate high-pressure limit rates). - -Currently, the ``reaction()`` function for a pressure-dependent job cannot connect bimolecular reactants to bimolecular -products (e.g., as in a hydrogen abstraction or disproportionation reaction). - -Network -======= - -A declaration for the overall network must be given using the ``network`` function. - -This includes setting the following paramters: - -====================== ================================================================================ -Parameter Description -====================== ================================================================================ -``label`` A name for the network -``isomers`` A list of species participating in unimolecular reaction channels -``reactants`` A list of the species that participate in bimolecular reactant channels -``bathGas`` A dictionary of bath gases and their respective mole fractions, adding up to 1.0 -====================== ================================================================================ - -Arkane is largely able to determine the molecular configurations that define -the potential energy surface for your reaction network simply by inspecting the -path reactions. However, you must indicate which unimolecular and bimolecular -configurations you wish to include in the master equation formulation; all -others will be treated as irreversible sinks. - -Note that all species and bath gases used in the ``network`` function must have been -previously declared with the same name labels in a previous ``species`` function in the -input file. - -You do not need to specify the product channels (infinite sinks) in this -manner, as any configuration not marked as an isomer or reactant channel will -be treated as a product channel. - -An example of the ``network`` function is given below along with a scheme of the network:: - - - network( - label = 'acetyl + O2', - isomers = [ - 'acetylperoxy', - 'hydroperoxylvinoxy', - ], - reactants = [ - ('acetyl', 'oxygen'), - ], - bathGas = { - 'nitrogen': 0.4, - 'argon': 0.6, - } - ) - -.. image:: acetyl+O2.jpg - -Image source: `J.W. Allen, PhD dissertation, MIT 2013 `_, -calculated at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level of theory - -Algorithm Parameters -==================== - -The overall parameters for the pressure-dependence calculation must be defined in a -``pressureDependence`` function at the end of the input file. The following parameters are necessary: - - - -================================================== ==================================================================================================================================================== -Parameter Description -================================================== ==================================================================================================================================================== -``label`` Use the name for the ``network`` declared previously -``method`` Method to use for calculating the pdep network. Use either ``'modified strong collision'``, ``'reservoir state'``, or ``'chemically-significant eigenvalues'`` -``interpolationModel`` Select the output type for the pdep kinetics, either in ``'chebyshev'`` or ``'pdeparrhenius'`` (plog) format -``activeKRotor`` A flag indicating whether to treat the K-rotor as active or adiabatic -``activeJRotor`` A flag indicating whether to treat the J-rotor as active or adiabatic -``Tmin``/``Tmax``/``Tcount`` **or** ``Tlist`` Define temperatures at which to compute (and output) :math:`k(T,P)` -``Pmin``/``Pmax``/``Pcount`` **or** ``Plist`` Define pressures at which to compute (and output) :math:`k(T,P)` -``maximumGrainSize`` **and** ``minimumGrainCount`` Defines fineness of energy grains used in master equation calculations. -``sensitivity_conditions`` Specifies the conditions at which to run a network sensitivity analysis. -================================================== ==================================================================================================================================================== - -**Temperature and Pressure Ranges** - -Arkane will compute the :math:`k(T,P)` values on a grid of temperature and -pressure points. ``Tmin``, ``Tmax``, and ``Tcount`` values, as well as ``Pmin``, ``Pmax``, and ``Pcount`` parameter -values must be provided. Arkane will automatically choose the intermediate temperatures based on the interpolation model -you wish to fit. This is the recommended approach. - -Alternatively, the grid of temperature and pressure points can be specified explicitly using ``Tlist`` and/or ``Plist``. - - -**Energy Grains** -Determine the fineness of the energy grains to be used in the master equation calculations. Dictate -the ``maximumGrainSize``, and the ``minimumGrainCount``. - - -An example of the algorithm parameters function for the acetyl + O2 network is shown below. -This example also includes the ``sensitivity_conditions`` attribute which invokes a sensitivity analysis calculation:: - - pressureDependence( - label='acetyl + O2', - Tmin=(300.0,'K'), Tmax=(2000.0,'K'), Tcount=8, - Pmin=(0.01,'bar'), Pmax=(100.0,'bar'), Pcount=5, - #Tlist = ([300, 400, 600, 800, 1000, 1250, 1500, 1750, 2000],'K') - #Plist = ([0.01, 0.1, 1.0, 10.0, 100.0],'bar') - maximumGrainSize = (1.0,'kcal/mol'), - minimumGrainCount = 250, - method = 'modified strong collision', - #method = 'reservoir state', - #method = 'chemically-significant eigenvalues', - interpolationModel = ('chebyshev', 6, 4), - #interpolationModel = ('pdeparrhenius'), - #activeKRotor = True, - activeJRotor = True, - sensitivity_conditions = [[(1000, 'K'), (1, 'bar')], [(1500, 'K'), (10, 'bar')]] - ) - -The output of a sensitivity analysis is saved into a ``sensitivity`` folder in the output directory. A text file, named -with the network label, delineates the semi-normalized sensitivity coefficients ``dln(k)/dE0`` in units of ``mol/J`` -for all network reactions (both directions if reversible) at all requested conditions. Horizontal bar figures are -automatically generated per network reaction, showing the semi-normalized sensitivity coefficients at all conditions. - -Thermodynamics Computations -=========================== - -The input to the ``thermo()`` function is identical to that of a -`non-pressure-dependent job `_. - -Use a ``thermo()`` function to make Arkane execute the thermodynamic parameters computation for a species. Pass the -string label of the species you wish to compute the thermodynamic parameters for and the type of thermodynamics -polynomial to generate (either ``'Wilhoit'`` or ``'NASA'``). A table of relevant thermodynamic parameters will also be -displayed in the output file. - -Below is a typical ``thermo()`` execution function:: - - thermo('ethane', 'NASA') - -Kinetics Computations -===================== - -The input to the ``kinetics()`` function is identical to that of -`a non-pressure-dependent job `_. Note, however, that because currently the -``reaction()`` function for a pressure-dependent job cannot connect bimolecular reactants to bimolecular products (e.g., -as in a hydrogen abstraction or disproportionation reaction), it is also not possible to use ``kinetics()`` on such a -reaction either. The kinetics of such a reaction can only be calculated as part of a non-pressure-dependent job. - -Use a ``kinetics()`` function to make Arkane execute the high-pressure limit kinetic parameters computation for a -reaction. The ``'label'`` string must correspond to that of a defined ``reaction()`` function. If desired, define a -temperature range and number of temperatures at which the high-pressure rate coefficient will be tabulated and saved to -the outupt file. The 3-parameter modified Arrhenius coefficients will automatically be fit to the computed rate -coefficients. The quantum tunneling factor will also be displayed. - -Below is a typical ``kinetics()`` function:: - - kinetics( - label = 'H + C2H4 <=> C2H5', - Tmin = (400,'K'), Tmax = (1200,'K'), Tcount = 6, - ) - -If specific temperatures are desired, you may specify a list -(``Tlist = ([400,500,700,900,1100,1200],'K')``) instead of Tmin, Tmax, and Tcount. - -This is also acceptable:: - - kinetics('H + C2H4 <=> C2H5') - -Examples -======== - -Perhaps the best way to learn the input file syntax is by example. To that end, a number of example input files and -their corresponding output have been given in the ``examples/arkane/networks`` directory, which includes several -examples. diff --git a/documentation/source/users/rmg/database/images/kinetics_families/1+2_Cycloaddition.png b/documentation/source/users/rmg/database/images/kinetics_families/1+2_Cycloaddition.png index cc6bbe24d9..be7c57b9f5 100644 Binary files a/documentation/source/users/rmg/database/images/kinetics_families/1+2_Cycloaddition.png and b/documentation/source/users/rmg/database/images/kinetics_families/1+2_Cycloaddition.png differ diff --git a/documentation/source/users/rmg/database/images/kinetics_families/1,2-Birad_to_alkene.png b/documentation/source/users/rmg/database/images/kinetics_families/1,2-Birad_to_alkene.png index ea17be3e4a..37ad6fe0ab 100644 Binary files a/documentation/source/users/rmg/database/images/kinetics_families/1,2-Birad_to_alkene.png and 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100644 Binary files a/documentation/source/users/rmg/database/images/kinetics_families/lone_electron_pair_bond.png and b/documentation/source/users/rmg/database/images/kinetics_families/lone_electron_pair_bond.png differ diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index db22d000ea..f8d092c8c4 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -195,6 +195,10 @@ table below shows all atoms types in RMG. +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |I1s |Iodine |Three lone pairs, zero to one single bonds | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|F |Fluorine |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|F1s |Fluorine |Three lone pairs, zero to one single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |He |Helium |No requirements, nonreactive | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |Ne |Neon |No requirements, nonreactive | diff --git a/documentation/source/users/rmg/database/kinetics.rst b/documentation/source/users/rmg/database/kinetics.rst index b5ba6bb16b..e1b1607195 100644 --- a/documentation/source/users/rmg/database/kinetics.rst +++ b/documentation/source/users/rmg/database/kinetics.rst @@ -213,206 +213,242 @@ Each reaction family contains the files: There are currently 58 reaction families in RMG: +.. |f00| image:: images/kinetics_families/1+2_Cycloaddition.png + :scale: 40% .. |f01| image:: images/kinetics_families/1,2-Birad_to_alkene.png - :scale: 25% -.. |f02| image:: images/kinetics_families/1,2_Insertion_carbene.png - :scale: 25% -.. |f03| image:: images/kinetics_families/1,2_Insertion_CO.png - :scale: 25% -.. |f04| image:: images/kinetics_families/1,2_shiftC.png - :scale: 25% -.. |f05| image:: images/kinetics_families/1,2_shiftS.png - :scale: 25% -.. |f06| image:: images/kinetics_families/1,3_Insertion_CO2.png - :scale: 25% -.. |f07| image:: images/kinetics_families/1,3_Insertion_ROR.png - :scale: 25% -.. |f08| image:: images/kinetics_families/1,3_Insertion_RSR.png - :scale: 25% -.. |f09| image:: images/kinetics_families/1,4_Cyclic_birad_scission.png - :scale: 25% -.. |f10| image:: images/kinetics_families/1,4_Linear_birad_scission.png - :scale: 25% -.. |f11| image:: images/kinetics_families/1+2_Cycloaddition.png - :scale: 25% -.. |f12| image:: images/kinetics_families/2+2_cycloaddition_CCO.png - :scale: 25% -.. |f13| image:: images/kinetics_families/2+2_cycloaddition_Cd.png - :scale: 25% + :scale: 40% +.. |f02| image:: images/kinetics_families/1,2_Insertion_CO.png + :scale: 40% +.. |f03| image:: images/kinetics_families/1,2_Insertion_carbene.png + :scale: 40% +.. |f04| image:: images/kinetics_families/1,2_NH3_elimination.png + :scale: 40% +.. |f05| image:: images/kinetics_families/1,2_shiftC.png + :scale: 40% +.. |f06| image:: images/kinetics_families/1,2_shiftS.png + :scale: 40% +.. |f07| image:: images/kinetics_families/1,3_Insertion_CO2.png + :scale: 40% +.. |f08| image:: images/kinetics_families/1,3_Insertion_ROR.png + :scale: 40% +.. |f09| image:: images/kinetics_families/1,3_Insertion_RSR.png + :scale: 40% +.. |f10| image:: images/kinetics_families/1,3_NH3_elimination.png + :scale: 40% +.. |f11| image:: images/kinetics_families/1,4_Cyclic_birad_scission.png + :scale: 40% +.. |f12| image:: images/kinetics_families/1,4_Linear_birad_scission.png + :scale: 40% +.. |f13| image:: images/kinetics_families/2+2_cycloaddition_CCO.png + :scale: 40% .. |f14| image:: images/kinetics_families/2+2_cycloaddition_CO.png - :scale: 25% + :scale: 40% .. |f15| image:: images/kinetics_families/2+2_cycloaddition_CS.png - :scale: 25% -.. |f16| image:: images/kinetics_families/6_membered_central_C-C_shift.png - :scale: 25% -.. |f17| image:: images/kinetics_families/Birad_recombination.png - :scale: 25% -.. |f18| image:: images/kinetics_families/Birad_R_Recombination.png - :scale: 25% -.. |f19| image:: images/kinetics_families/CO_Disproportionation.png - :scale: 25% -.. |f20| image:: images/kinetics_families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH.png - :scale: 25% -.. |f21| image:: images/kinetics_families/Cyclic_Ether_Formation.png - :scale: 25% -.. |f22| image:: images/kinetics_families/Cyclic_Thioether_Formation.png - :scale: 25% -.. |f23| image:: images/kinetics_families/Cyclopentadiene_scission.png - :scale: 25% -.. |f24| image:: images/kinetics_families/Diels_alder_addition.png - :scale: 25% -.. |f25| image:: images/kinetics_families/Disproportionation.png - :scale: 25% -.. |f26| image:: images/kinetics_families/H_Abstraction.png - :scale: 25% -.. |f27| image:: images/kinetics_families/HO2_Elimination_from_PeroxyRadical.png - :scale: 25% -.. |f28| image:: images/kinetics_families/Intra_2+2_cycloaddition_Cd.png - :scale: 25% -.. |f29| image:: images/kinetics_families/Intra_5_membered_conjugated_C=C_C=C_addition.png - :scale: 25% -.. |f30| image:: images/kinetics_families/Intra_Diels_alder_monocyclic.png - :scale: 25% -.. |f31| image:: images/kinetics_families/Intra_Disproportionation.png - :scale: 25% -.. |f32| image:: images/kinetics_families/Intra_ene_reaction.png - :scale: 25% -.. |f33| image:: images/kinetics_families/intra_H_migration.png - :scale: 25% -.. |f34| image:: images/kinetics_families/intra_NO2_ONO_conversion.png - :scale: 25% -.. |f35| image:: images/kinetics_families/intra_OH_migration.png - :scale: 25% -.. |f36| image:: images/kinetics_families/Intra_R_Add_Endocyclic.png - :scale: 25% -.. |f37| image:: images/kinetics_families/Intra_R_Add_Exocyclic.png - :scale: 25% -.. |f38| image:: images/kinetics_families/Intra_R_Add_Exo_scission.png - :scale: 25% -.. |f39| image:: images/kinetics_families/Intra_R_Add_ExoTetCyclic.png - :scale: 25% -.. |f40| image:: images/kinetics_families/Intra_Retro_Diels_alder_bicyclic.png - :scale: 25% -.. |f41| image:: images/kinetics_families/Intra_RH_Add_Endocyclic.png - :scale: 25% -.. |f42| image:: images/kinetics_families/Intra_RH_Add_Exocyclic.png - :scale: 25% -.. |f43| image:: images/kinetics_families/intra_substitutionCS_cyclization.png - :scale: 25% -.. |f44| image:: images/kinetics_families/intra_substitutionCS_isomerization.png - :scale: 25% -.. |f45| image:: images/kinetics_families/intra_substitutionS_cyclization.png - :scale: 25% -.. |f46| image:: images/kinetics_families/intra_substitutionS_isomerization.png - :scale: 25% -.. |f47| image:: images/kinetics_families/ketoenol.png - :scale: 25% -.. |f48| image:: images/kinetics_families/Korcek_step1.png - :scale: 25% -.. |f49| image:: images/kinetics_families/Korcek_step2.png - :scale: 25% -.. |f50| image:: images/kinetics_families/lone_electron_pair_bond.png - :scale: 25% -.. |f51| image:: images/kinetics_families/R_Addition_COm.png - :scale: 25% -.. |f52| image:: images/kinetics_families/R_Addition_CSm.png - :scale: 25% -.. |f53| image:: images/kinetics_families/R_Addition_MultipleBond.png - :scale: 25% -.. |f54| image:: images/kinetics_families/R_Recombination.png - :scale: 25% -.. |f55| image:: images/kinetics_families/Singlet_Carbene_Intra_Disproportionation.png - :scale: 25% -.. |f56| image:: images/kinetics_families/Singlet_Val6_to_triplet.png - :scale: 25% + :scale: 40% +.. |f16| image:: images/kinetics_families/2+2_cycloaddition_Cd.png + :scale: 40% +.. |f17| image:: images/kinetics_families/6_membered_central_C-C_shift.png + :scale: 40% +.. |f18| image:: images/kinetics_families/Baeyer-Villiger_step1_cat.png + :scale: 40% +.. |f19| image:: images/kinetics_families/Baeyer-Villiger_step2.png + :scale: 40% +.. |f20| image:: images/kinetics_families/Baeyer-Villiger_step2_cat.png + :scale: 40% +.. |f21| image:: images/kinetics_families/Bimolec_Hydroperoxide_Decomposition.png + :scale: 40% +.. |f22| image:: images/kinetics_families/Birad_R_Recombination.png + :scale: 40% +.. |f23| image:: images/kinetics_families/Birad_recombination.png + :scale: 40% +.. |f24| image:: images/kinetics_families/CO_Disproportionation.png + :scale: 40% +.. |f25| image:: images/kinetics_families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH.png + :scale: 40% +.. |f26| image:: images/kinetics_families/Cyclic_Ether_Formation.png + :scale: 40% +.. |f27| image:: images/kinetics_families/Cyclic_Thioether_Formation.png + :scale: 40% +.. |f28| image:: images/kinetics_families/Cyclopentadiene_scission.png + :scale: 40% +.. |f29| image:: images/kinetics_families/Diels_alder_addition.png + :scale: 40% +.. |f30| image:: images/kinetics_families/Disproportionation.png + :scale: 40% +.. |f31| image:: images/kinetics_families/HO2_Elimination_from_PeroxyRadical.png + :scale: 40% +.. |f32| image:: images/kinetics_families/H_Abstraction.png + :scale: 40% +.. |f33| image:: images/kinetics_families/Intra_2+2_cycloaddition_Cd.png + :scale: 40% +.. |f34| image:: images/kinetics_families/Intra_5_membered_conjugated_C=C_C=C_addition.png + :scale: 40% +.. |f35| image:: images/kinetics_families/Intra_Diels_alder_monocyclic.png + :scale: 40% +.. |f36| image:: images/kinetics_families/Intra_Disproportionation.png + :scale: 40% +.. |f37| image:: images/kinetics_families/Intra_RH_Add_Endocyclic.png + :scale: 40% +.. |f38| image:: images/kinetics_families/Intra_RH_Add_Exocyclic.png + :scale: 40% +.. |f39| image:: images/kinetics_families/Intra_R_Add_Endocyclic.png + :scale: 40% +.. |f40| image:: images/kinetics_families/Intra_R_Add_ExoTetCyclic.png + :scale: 40% +.. |f41| image:: images/kinetics_families/Intra_R_Add_Exo_scission.png + :scale: 40% +.. |f42| image:: images/kinetics_families/Intra_R_Add_Exocyclic.png + :scale: 40% +.. |f43| image:: images/kinetics_families/Intra_Retro_Diels_alder_bicyclic.png + :scale: 40% +.. |f44| image:: images/kinetics_families/Intra_ene_reaction.png + :scale: 40% +.. |f45| image:: images/kinetics_families/Korcek_step1.png + :scale: 40% +.. |f46| image:: images/kinetics_families/Korcek_step1_cat.png + :scale: 40% +.. |f47| image:: images/kinetics_families/Korcek_step2.png + :scale: 40% +.. |f48| image:: images/kinetics_families/Peroxyl_Disproportionation.png + :scale: 40% +.. |f49| image:: images/kinetics_families/Peroxyl_Termination.png + :scale: 40% +.. |f50| image:: images/kinetics_families/R_Addition_COm.png + :scale: 40% +.. |f51| image:: images/kinetics_families/R_Addition_CSm.png + :scale: 40% +.. |f52| image:: images/kinetics_families/R_Addition_MultipleBond.png + :scale: 40% +.. |f53| image:: images/kinetics_families/R_Recombination.png + :scale: 40% +.. |f54| image:: images/kinetics_families/Singlet_Carbene_Intra_Disproportionation.png + :scale: 40% +.. |f55| image:: images/kinetics_families/Singlet_Val6_to_triplet.png + :scale: 40% +.. |f56| image:: images/kinetics_families/SubstitutionS.png + :scale: 40% .. |f57| image:: images/kinetics_families/Substitution_O.png - :scale: 25% -.. |f58| image:: images/kinetics_families/SubstitutionS.png - :scale: 25% -.. |f59| image:: images/kinetics_families/Baeyer-Villiger_step1_cat.png - :scale: 25% -.. |f60| image:: images/kinetics_families/Baeyer-Villiger_step2.png - :scale: 25% -.. |f61| image:: images/kinetics_families/Baeyer-Villiger_step2_cat.png - :scale: 25% -.. |f62| image:: images/kinetics_families/Bimolec_Hydroperoxide_Decomposition.png - :scale: 25% -.. |f63| image:: images/kinetics_families/Korcek_step1_cat.png - :scale: 25% -.. |f64| image:: images/kinetics_families/Peroxyl_Disproportionation.png - :scale: 25% -.. |f65| image:: images/kinetics_families/Peroxyl_Termination.png - :scale: 25% + :scale: 40% +.. |f58| image:: images/kinetics_families/Surface_Abstraction.png + :scale: 40% +.. |f59| image:: images/kinetics_families/Surface_Adsorption_Bidentate.png + :scale: 40% +.. |f60| image:: images/kinetics_families/Surface_Adsorption_Dissociative.png + :scale: 40% +.. |f61| image:: images/kinetics_families/Surface_Adsorption_Double.png + :scale: 40% +.. |f62| image:: images/kinetics_families/Surface_Adsorption_Single.png + :scale: 40% +.. |f63| image:: images/kinetics_families/Surface_Adsorption_vdW.png + :scale: 40% +.. |f64| image:: images/kinetics_families/Surface_Bidentate_Dissociation.png + :scale: 40% +.. |f65| image:: images/kinetics_families/Surface_Dissociation.png + :scale: 40% +.. |f66| image:: images/kinetics_families/Surface_Dissociation_vdW.png + :scale: 40% +.. |f67| image:: images/kinetics_families/Surface_Recombination.png + :scale: 40% +.. |f68| image:: images/kinetics_families/intra_H_migration.png + :scale: 40% +.. |f69| image:: images/kinetics_families/intra_NO2_ONO_conversion.png + :scale: 40% +.. |f70| image:: images/kinetics_families/intra_OH_migration.png + :scale: 40% +.. |f71| image:: images/kinetics_families/intra_substitutionCS_cyclization.png + :scale: 40% +.. |f72| image:: images/kinetics_families/intra_substitutionCS_isomerization.png + :scale: 40% +.. |f73| image:: images/kinetics_families/intra_substitutionS_cyclization.png + :scale: 40% +.. |f74| image:: images/kinetics_families/intra_substitutionS_isomerization.png + :scale: 40% +.. |f75| image:: images/kinetics_families/ketoenol.png + :scale: 40% +.. |f76| image:: images/kinetics_families/lone_electron_pair_bond.png + :scale: 40% .. table:: - :widths: 50 50 + :widths: 40 60 ===================================================== ===== + **1+2_Cycloaddition** |f00| **1,2-Birad_to_alkene** |f01| - **1,2_Insertion_carbene** |f02| - **1,2_Insertion_CO** |f03| - **1,2_shiftC** |f04| - **1,2_shiftS** |f05| - **1,3_Insertion_CO2** |f06| - **1,3_Insertion_ROR** |f07| - **1,3_Insertion_RSR** |f08| - **1,4_Cyclic_birad_scission** |f09| - **1,4_Linear_birad_scission** |f10| - **1+2_Cycloaddition** |f11| - **2+2_cycloaddition_CCO** |f12| - **2+2_cycloaddition_Cd** |f13| + **1,2_Insertion_CO** |f02| + **1,2_Insertion_carbene** |f03| + **1,2_NH3_elimination** |f04| + **1,2_shiftC** |f05| + **1,2_shiftS** |f06| + **1,3_Insertion_CO2** |f07| + **1,3_Insertion_ROR** |f08| + **1,3_Insertion_RSR** |f09| + **1,3_NH3_elimination** |f10| + **1,4_Cyclic_birad_scission** |f11| + **1,4_Linear_birad_scission** |f12| + **2+2_cycloaddition_CCO** |f13| **2+2_cycloaddition_CO** |f14| **2+2_cycloaddition_CS** |f15| - **6_membered_central_C-C_shift** |f16| - **Baeyer-Villiger_step1_cat** |f59| - **Baeyer-Villiger_step2** |f60| - **Baeyer-Villiger_step2_cat** |f61| - **Bimolec_Hydroperoxide_Decomposition** |f62| - **Birad_recombination** |f17| - **Birad_R_Recombination** |f18| - **CO_Disproportionation** |f19| - **Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH** |f20| - **Cyclic_Ether_Formation** |f21| - **Cyclic_Thioether_Formation** |f22| - **Cyclopentadiene_scission** |f23| - **Diels_alder_addition** |f24| - **Disproportionation** |f25| - **H_Abstraction** |f26| - **HO2_Elimination_from_PeroxyRadical** |f27| - **Intra_2+2_cycloaddition_Cd** |f28| - **Intra_5_membered_conjugated_C=C_C=C_addition** |f29| - **Intra_Diels_alder_monocyclic** |f30| - **Intra_Disproportionation** |f31| - **Intra_ene_reaction** |f32| - **intra_H_migration** |f33| - **intra_NO2_ONO_conversion** |f34| - **intra_OH_migration** |f35| - **Intra_R_Add_Endocyclic** |f36| - **Intra_R_Add_Exocyclic** |f37| - **Intra_R_Add_Exo_scission** |f38| - **Intra_R_Add_ExoTetCyclic** |f39| - **Intra_Retro_Diels_alder_bicyclic** |f40| - **Intra_RH_Add_Endocyclic** |f41| - **Intra_RH_Add_Exocyclic** |f42| - **intra_substitutionCS_cyclization** |f43| - **intra_substitutionCS_isomerization** |f44| - **intra_substitutionS_cyclization** |f45| - **intra_substitutionS_isomerization** |f46| - **ketoenol** |f47| - **Korcek_step1** |f48| - **Korcek_step1_cat** |f63| - **Korcek_step2** |f49| - **lone_electron_pair_bond** |f50| - **Peroxyl_Disproportionation** |f64| - **Peroxyl_Termination** |f65| - **R_Addition_COm** |f51| - **R_Addition_CSm** |f52| - **R_Addition_MultipleBond** |f53| - **R_Recombination** |f54| - **Singlet_Carbene_Intra_Disproportionation** |f55| - **Singlet_Val6_to_triplet** |f56| + **2+2_cycloaddition_Cd** |f16| + **6_membered_central_C-C_shift** |f17| + **Baeyer-Villiger_step1_cat** |f18| + **Baeyer-Villiger_step2** |f19| + **Baeyer-Villiger_step2_cat** |f20| + **Bimolec_Hydroperoxide_Decomposition** |f21| + **Birad_R_Recombination** |f22| + **Birad_recombination** |f23| + **CO_Disproportionation** |f24| + **Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH** |f25| + **Cyclic_Ether_Formation** |f26| + **Cyclic_Thioether_Formation** |f27| + **Cyclopentadiene_scission** |f28| + **Diels_alder_addition** |f29| + **Disproportionation** |f30| + **HO2_Elimination_from_PeroxyRadical** |f31| + **H_Abstraction** |f32| + **Intra_2+2_cycloaddition_Cd** |f33| + **Intra_5_membered_conjugated_C=C_C=C_addition** |f34| + **Intra_Diels_alder_monocyclic** |f35| + **Intra_Disproportionation** |f36| + **Intra_RH_Add_Endocyclic** |f37| + **Intra_RH_Add_Exocyclic** |f38| + **Intra_R_Add_Endocyclic** |f39| + **Intra_R_Add_ExoTetCyclic** |f40| + **Intra_R_Add_Exo_scission** |f41| + **Intra_R_Add_Exocyclic** |f42| + **Intra_Retro_Diels_alder_bicyclic** |f43| + **Intra_ene_reaction** |f44| + **Korcek_step1** |f45| + **Korcek_step1_cat** |f46| + **Korcek_step2** |f47| + **Peroxyl_Disproportionation** |f48| + **Peroxyl_Termination** |f49| + **R_Addition_COm** |f50| + **R_Addition_CSm** |f51| + **R_Addition_MultipleBond** |f52| + **R_Recombination** |f53| + **Singlet_Carbene_Intra_Disproportionation** |f54| + **Singlet_Val6_to_triplet** |f55| + **SubstitutionS** |f56| **Substitution_O** |f57| - **SubstitutionS** |f58| + **Surface_Abstraction** |f58| + **Surface_Adsorption_Bidentate** |f59| + **Surface_Adsorption_Dissociative** |f60| + **Surface_Adsorption_Double** |f61| + **Surface_Adsorption_Single** |f62| + **Surface_Adsorption_vdW** |f63| + **Surface_Bidentate_Dissociation** |f64| + **Surface_Dissociation** |f65| + **Surface_Dissociation_vdW** |f66| + **Surface_Recombination** |f67| + **intra_H_migration** |f68| + **intra_NO2_ONO_conversion** |f69| + **intra_OH_migration** |f70| + **intra_substitutionCS_cyclization** |f71| + **intra_substitutionCS_isomerization** |f72| + **intra_substitutionS_cyclization** |f73| + **intra_substitutionS_isomerization** |f74| + **ketoenol** |f75| + **lone_electron_pair_bond** |f76| ===================================================== ===== diff --git a/documentation/source/users/rmg/faq.rst b/documentation/source/users/rmg/faq.rst index e12f13b833..2d2b3acc1e 100644 --- a/documentation/source/users/rmg/faq.rst +++ b/documentation/source/users/rmg/faq.rst @@ -2,21 +2,131 @@ Frequently Asked Questions ************************** +Introduction +============ +We have compiled some common questions about installing and using RMG below. For any other questions related to RMG and its usage and installation, please -post an issue at https://github.com/ReactionMechanismGenerator/RMG-Py/issues and the RMG -developers will get back to you as soon as we can. You can also search for your problem on the issues -page to see if there are already solutions in development. Alternatively, you can email us at -rmg_dev@mit.edu. +post an issue on our `GitHub issues page `_, +where you can also search for any previous reports of your issue. +Alternatively, you can also ask questions via the `RMG-Py chat room `_ +or by contacting us directly at rmg_dev@mit.edu. -Why can't my adjacency lists be read any more? -============================================== -The adjacency list syntax changed in July 2014. -The minimal requirement for most translations is to prefix the number -of unpaired electrons with the letter `u`. +Installing RMG +============== -Example old syntax:: +#. **How can I install RMG-Py without Anaconda?** + + Usually we don't recommend installing RMG-Py without Anaconda because it takes longer and is easier to get trouble + with package management. But one still can try direct installation on Linux or MacOS by following + :ref:`Linux instruction` or :ref:`MacOS instruction`. The RMG team does not use this install approach + internally any more, so these instructions are not actively maintained. + +#. **Why does RMG-Py not work natively on Windows?** + + One major challenge with supporting Windows is ensuring that all of our dependencies support Windows. This becomes + non-trivial as we add more dependencies to support increasing RMG functionality. Ensuring that code within RMG is + platform-agnostic is also challenging, since it is rarely the first priority for new development because our main + focus is on research. + +#. **What is the recommended way to run RMG-Py on Windows?** + + The currently recommended way to run RMG on Windows is to set up a Linux environment. There are multiple ways you + can approach this. Windows 10 supports a Linux subsystem which allows one to set up a Linux environment within + Windows without using virtualization. You can find instructions on setting up RMG within the Linux subsystem + :ref:`here`. + + Another option would be to set up a full Linux virtual machine using something like VirtualBox or VMWare Workstation. + The benefit of this option is being able to run in a full Linux environment. However, running two operating systems + simultaneously does result in excess resource overhead, so it may not be suitable for running extended RMG jobs. + Instructions for setting up a virtual machine can be found :ref:`here`. + + A third option that we are currently beginning to explore using `Docker `_, which is a + container-based infrastructure which shares the same benefits as a virtual machine but with less overhead. There + are some test images of RMG-Py which can be found on `Docker Hub `_ if you would like to + give this a try. More detailed instructions will be made available once we officially support this approach. + +#. **Windows binary installation gives ``WindowsError: [Error 5]``?** + + Error 5 is access is denied, so this is either a permissions error, or an issue with the Windows file lock. + `These posts `_ suggest rebooting the computer (in case it's a file lock), + and running the anaconda prompt, from which you run ``conda create -c rmg --name rmg_env rmg rmgdatabase``, + as an administrator (in case it's a permissions error). Please checkout one example from a user having + `Windows binary installation issue `_. + + +Running RMG +=========== + +#. **How do I run a basic RMG job?** + + Please see step-by-step instructions in the either the :ref:`binary` or :ref:`source ` + installation instructions. In general, the syntax is :: + + rmg.py input.py + + if the RMG-Py directory has been properly added to PATH. For the binary installation, this is done automatically, + but you will need to do this yourself if installing from source. + + For information on writing an RMG input file, please see the :ref:`documentation`. + +#. **Why did I get** ``ImportError: No module named graph`` **when trying to run RMG?** + + This error is commonly seen when RMG is run before compiling. The ``graph`` module just happens to be one of the + first Cython modules to be imported. To resolve this, compile RMG using the ``make`` command while in the main + RMG-Py directory. + +#. **Why did I get** ``ImportError: No module named cantera`` **when trying to run RMG?** + + This error is commonly seen when RMG is run without properly setting up the Anaconda environment. The ``cantera`` + module happens to be one of the first dependencies to be imported. To resolve this, activate the RMG environment + using ``conda activate rmg_env``. If the environment has not already been created, create the environment according + to the :ref:`Linux installation instructions`. + +#. **What is an** ``UndeterminableKineticsError``? + + This is a common cause of crashed RMG jobs. It is often due to inconsistencies in how reaction templates are + defined in RMG-database, and occasionally due to inconsistencies in resonance structure generation. Unfortunately, + this type of error can be very difficult to debug. You can post such issues to our + `GitHub issues page `_. + +#. **What is an** ``InvalidMicrocanonicalRateError``? + + This is another common cause of crashed RMG jobs when using the pressure dependence module. It is due to a failure + to converge the microcanonical rate calculation for a pressure dependent network. It can be due to a variety of + factors, such as poor thermochemistry or rate constants. Unfortunately, there is currently no good way to debug and + fix these types of errors. + +#. **Why did I get** ``Segmentation fault:11`` **after installing RMG on my machine?** + + **Segmentation fault** is a typical error in C code, caused by a program trying to read or write an illegal memory + location, i.e. one it is not allowed to access. The most common cause in RMG is a conflict between two different + versions of a shared library. RMG has some dependencies which are written in C++, e.g. rdkit, openbabel. If you + compile one of these with a different version of some compiler library, or you compile RMG using one version and + run it with another, you will often get a Segmentation fault. Chances are those packages are not up to date, or + maybe your environmental variable ``PATH`` is messed up so that the wrong version of something is being found. + Please see one example from a user having same + `Segmentation fault issue `_. + +#. **Why did I get** ``IOError: [Errno 13] Permission denied: 'C:\\RMG.log'`` + + You do not have permission to write to the log file. Try running the RMG from a different folder that you do have + write permission to, such as within your user's documents directory, or else try running the command prompt as an + Administrator (so that you have write permission everywhere). See for example + `issue #817 `_. + + +Miscellaneous +============= + +#. **Why can't my adjacency lists be read any more?** + + The adjacency list syntax changed in July 2014. + The minimal requirement for most translations is to prefix the number + of unpaired electrons with the letter `u`. + + Example old syntax:: HXD13 1 C 0 {2,D} @@ -26,7 +136,7 @@ Example old syntax:: 5 *1 C 0 {4,S} {6,S} 6 *2 C 0 {5,S} -Example new syntax:: + Example new syntax:: HXD13 1 C u0 {2,D} @@ -36,8 +146,6 @@ Example new syntax:: 5 *1 C u0 {4,S} {6,S} 6 *2 C u0 {5,S} -The new syntax, however, allows much -greater flexibility, including definition of lone pairs, partial charges, -wildcards, and molecule multiplicities, and was necessary to allow us to -add Nitrogen chemistry. -See :ref:`rmgpy.molecule.adjlist` for details of the new syntax. \ No newline at end of file + The new syntax, however, allows much greater flexibility, including definition of lone pairs, partial charges, + wildcards, and molecule multiplicities, and was necessary to allow us to add Nitrogen chemistry. + See :ref:`rmgpy.molecule.adjlist` for details of the new syntax. diff --git a/documentation/source/users/rmg/index.rst b/documentation/source/users/rmg/index.rst index a2fcfa3503..20fba7b2c7 100644 --- a/documentation/source/users/rmg/index.rst +++ b/documentation/source/users/rmg/index.rst @@ -22,7 +22,7 @@ rmg_dev@mit.edu. installation/index input examples - running + running output guidelines modules/index @@ -31,11 +31,12 @@ rmg_dev@mit.edu. database/index thermo kinetics - liquids + liquids + surfaces faq releaseNotes credits - + * :ref:`genindex` * :ref:`modindex` * :ref:`search` diff --git a/documentation/source/users/rmg/input.rst b/documentation/source/users/rmg/input.rst index a43d69cc93..a8cf50f048 100644 --- a/documentation/source/users/rmg/input.rst +++ b/documentation/source/users/rmg/input.rst @@ -771,6 +771,70 @@ to turn off pressure dependence for all molecules larger than the given number of atoms (16 in the above example). +.. _uncertaintyanalysis: + +Uncertainty Analysis +==================== + +It is possible to request automatic uncertainty analysis following the convergence of an RMG simulation by including +an uncertainty options block in the input file:: + + uncertainty( + localAnalysis=False, + globalAnalysis=False, + uncorrelated=True, + correlated=True, + localNumber=10, + globalNumber=5, + terminationTime=None, + pceRunTime=1800, + logx=True + ) + +RMG can perform local uncertainty analysis using first-order sensitivity coefficients output by the native RMG solver. +This is enabled by setting ``localAnalysis=True``. Performing local uncertainty analysis requires suitable settings in +the reactor block (see :ref:`reactionsystem`). At minimum, the output species to perform sensitivity analysis on must +be specified, via the ``sensitivity`` argument. RMG will then perform local uncertainty analysis on the same species. +Species and reactions with the largest sensitivity indices will be reported in the log file and output figures. +The number of parameters reported can be adjusted using ``localNumber``. + +RMG can also perform global uncertainty analysis, implemented using Cantera [Cantera]_ and the MIT Uncertainty +Quantification (MUQ) [MUQ]_ library. This is enabled by setting ``globalAnalysis=True``. Note that local analysis +is a required prerequisite of running the global analysis (at least for this semi-automatic approach), so +``localAnalysis`` will be enabled regardless of the input file setting. The analysis is performed by allowing the +input parameters with the largest sensitivity indices (as determined from the local uncertainty analysis) to vary +while performing reactor simulations using Cantera. MUQ is used to fit a Polynomial Chaos Expansion (PCE) to the +resulting output surface. The number of input parameters chosen can be adjusted using ``globalNumber``. +Note that this number applies independently to thermo and rate parameters and output species. +For example ``globalNumber=5`` for analysis on a single output species will result in 10 parameters being varied, while +having two output species could result in up to 20 parameters being varied, assuming no overlap in the sensitive input +parameters for each output. + +The ``uncorrelated`` and ``correlated`` options refer to two approaches for uncertainty analysis. Uncorrelated means +that all input parameters are considered to be independent, each with their own uncertainty bounds. Thus, the output +uncertainty distribution is determined on the basis that every input parameter could vary within the full range of +its uncertainty bounds. Correlated means that inherent relationships between parameters (such as rate rules for kinetics +or group additivity values for thermochemistry) are accounted for, which reduces the uncertainty space of the input +parameters. + +Finally, there are a few miscellaneous options for global uncertainty analysis. The ``terminationTime`` applies for the +reactor simulation. It is only necessary if termination time is not specified in the reactor settings (i.e. only other +termination criteria are used). The ``pceRunTime`` sets the time limit for fitting the PCE to the output surface. +Longer run times allow more simulations to be performed, leading to more accurate results. The ``logx`` option toggles +the output parameter space between mole fractions and log mole fractions. Results in mole fraction space are more +physically meaningful, while results in log mole fraction space can be directly compared against local uncertainty +results. + +**Important Note:** The current implementation of uncertainty analysis assigns values for input parameter +uncertainties based on the estimation method used by RMG. Actual uncertainties associated with the original data sources +are not used. Thus, the output uncertainties reported by these analyses should be viewed with this in mind. + +.. [Cantera] Goodwin, D.G.; Moffat, H.K.; Speth, R.L. Cantera: An object-oriented software toolkit for + chemical kinetics, thermodynamics, and transport processes; http://www.cantera.org +.. [MUQ] Conrad, P.R.; Parno, M.D.; Davis, A.D.; Marzouk, Y.M. MIT Uncertainty Quantification Library (MUQ); http://muq.mit.edu/ +.. [Gao2016] Gao, C. W.; Ph.D. Thesis. 2016. + + .. _miscellaneousoptions: Miscellaneous Options diff --git a/documentation/source/users/rmg/installation/anacondaDeveloper.rst b/documentation/source/users/rmg/installation/anacondaDeveloper.rst index ab382b8ddc..75501a7d83 100644 --- a/documentation/source/users/rmg/installation/anacondaDeveloper.rst +++ b/documentation/source/users/rmg/installation/anacondaDeveloper.rst @@ -4,54 +4,66 @@ Installation by Source Using Anaconda Environment for Unix-based Systems: Linux and Mac OSX ******************************************************************************************* -* Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). When prompted to append Anaconda to your PATH, select or type Yes. Install the Anaconda folder inside your home directory (typically ``/home/YourUsername/`` in Linux and ``/Users/YourUsername`` in Mac). +#. Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). -* Install `Git `_, the open source version control package through the Terminal. **For Mac OS X**: Git is already packages with OS X 10.9 or later, but requires installation of Xcode's Command Line Tools. Skip the git installation and run it through the terminal, where you will be prompted to install the Command Line Tools if they are not already installed. :: + The download will be a .sh file with a name like ``Anaconda2-2018.12-Linux-x86_64.sh``. Open a terminal in the same + directory as this file, and type the following to install Anaconda (replace the name of your .sh file below). :: + + bash Anaconda2-2018.12-Linux-x86_64.sh + + **When prompted to append Anaconda to your PATH, select or type Yes**. Install the Anaconda folder inside your home directory (typically ``/home/YourUsername/`` in Linux and ``/Users/YourUsername`` in Mac). When prompted, you do NOT need to install Microsoft VSCode (but feel free to if you are looking for a lightweight IDE). + +#. Install `Git `_, the open source version control package through the Terminal. **For Mac OS X**: Git is already packages with OS X 10.9 or later, but requires installation of Xcode's Command Line Tools. Skip the git installation and run it through the terminal, where you will be prompted to install the Command Line Tools if they are not already installed. :: sudo apt-get install git -* Install the latest versions of RMG and RMG-database through cloning the source code via Git. Make sure to start in an appropriate local directory where you want both RMG-Py and RMG-database folders to exist. :: + +#. Make sure that you also have gcc and g++, and make installed (run the lines below if you are uncertain). :: + + sudo apt install gcc + sudo apt install g++ + sudo apt install make + +#. Install the latest versions of RMG and RMG-database through cloning the source code via Git. Make sure to start in an appropriate local directory where you want both RMG-Py and RMG-database folders to exist. :: git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git git clone https://github.com/ReactionMechanismGenerator/RMG-database.git -* Now create the anaconda environment for RMG-Py +#. Now create the anaconda environment for RMG-Py - For Linux users: :: + For Linux users: :: cd RMG-Py + source ~/.bashrc conda env create -f environment_linux.yml - For Mac users: :: + For Mac users: :: cd RMG-Py + source ~/.bash_profile conda env create -f environment_mac.yml -* Compile RMG-Py after activating the anaconda environment :: +#. Compile RMG-Py after activating the anaconda environment :: source activate rmg_env make -* Modify environment variables. Add RMG-Py to the PYTHONPATH to ensure that you can access RMG modules from any folder. Modify your ``~/.bashrc`` file by adding the following line :: +#. Modify environment variables. Add RMG-Py to the PYTHONPATH to ensure that you can access RMG modules from any folder. Also, add your RMG-Py folder to PATH to launch ``rmg.py`` from any folder. **Modify your** ``~/.bashrc`` **file by adding the following lines**: :: - export PYTHONPATH=$PYTHONPATH:YourFolder/RMG-Py/ - - - NOTE: Make sure to change ``YourFolder`` to the path leading to the ``RMG-Py`` code. Not doing so will lead to an error stating that python cannot find the module ``rmgpy``. + export PYTHONPATH=$PYTHONPATH:YourFolder/RMG-Py/ + export PATH=$PATH:YourFolder/RMG-Py/ -* If you wish to always be able to run RMG-Py, you can modify the anaconda path to point to the RMG environment. Modify the following line in your ``~/.bashrc`` file :: + NOTE: Make sure to change ``YourFolder`` to the path leading to the ``RMG-Py`` code. Not doing so will lead to an error stating that python cannot find the module ``rmgpy``. - export PATH=~/anaconda/bin:$PATH - - by changing it to the following line :: + be sure to either close and reopen your terminal to refresh your environment variables, or type the following command :: + + source ~/.bashrc - export PATH=~/anaconda/envs/rmg_env/bin:$PATH +#. Finally, you can run RMG from any location by typing the following (given that you have prepared the input file as ``input.py`` in the current folder). :: - be sure to either close and reopen your terminal to refresh your environment variables, or type the following command :: - - source ~/.bashrc + rmg.py input.py -* Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_. Once you have it, type the following into your Terminal :: +#. Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_. Once you have it, type the following into your Terminal :: mopac password_string_here @@ -65,13 +77,13 @@ Test Suite There are a number of basic tests you can run on the newly installed RMG. It is recommended to run them regularly to ensure the code and databases are behaving normally. -* **Unit test suite**: this will run all the unit tests in the ``rmgpy`` package :: +#. **Unit test suite**: this will run all the unit tests in the ``rmgpy`` package :: cd RMG-Py make test -* **Database test suite**: this will run the database unit tests to ensure that groups, rate rules, and libraries are well formed :: +#. **Database test suite**: this will run the database unit tests to ensure that groups, rate rules, and libraries are well formed :: cd RMG-Py make test-database @@ -82,22 +94,22 @@ Running Examples A number of basic examples can be run immediately. Additional example input files can be found in the ``RMG-Py/examples`` folder. Please read more on :ref:`Example Input Files ` in the documentation. -* **Minimal Example**: this will run an Ethane pyrolysis model. It should take less than a minute to complete. The results will be in the ``RMG-Py/testing/minimal`` folder:: +#. **Minimal Example**: this will run an Ethane pyrolysis model. It should take less than a minute to complete. The results will be in the ``RMG-Py/testing/minimal`` folder:: cd RMG-Py make eg1 -* **Hexadiene Example**: this will run a Hexadiene model with pressure dependence and QMTP. Note that you must have MOPAC installed for this to run. The results will be in the ``RMG-Py/testing/hexadiene`` folder:: +#. **Hexadiene Example**: this will run a Hexadiene model with pressure dependence and QMTP. Note that you must have MOPAC installed for this to run. The results will be in the ``RMG-Py/testing/hexadiene`` folder:: cd RMG-Py make eg2 -* **Liquid Phase Example**: this will run a liquid phase RMG model. The results will be in the ``RMG-Py/testing/liquid_phase`` folder :: +#. **Liquid Phase Example**: this will run a liquid phase RMG model. The results will be in the ``RMG-Py/testing/liquid_phase`` folder :: cd RMG-Py make eg3 -* **ThermoEstimator Example**: this will run the :ref:`Thermo Estimation Module ` on a few molecules. Note that you must have MOPAC installed for this to run completely. The results will be in the ``RMG-Py/testing/thermoEstimator`` folder :: +#. **ThermoEstimator Example**: this will run the :ref:`Thermo Estimation Module ` on a few molecules. Note that you must have MOPAC installed for this to run completely. The results will be in the ``RMG-Py/testing/thermoEstimator`` folder :: cd RMG-Py make eg4 diff --git a/documentation/source/users/rmg/installation/anacondaDeveloperWindows.rst b/documentation/source/users/rmg/installation/anacondaDeveloperWindows.rst index 8cc0a38812..22503f3230 100644 --- a/documentation/source/users/rmg/installation/anacondaDeveloperWindows.rst +++ b/documentation/source/users/rmg/installation/anacondaDeveloperWindows.rst @@ -5,48 +5,48 @@ Installation by Source Using Anaconda Environment for Windows ************************************************************* -* Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). We recommend changing the default install path to ``C:\Anaconda\`` in order to avoid spaces in the install path and be easily accessible. It is recommended to append Anaconda to your PATH as well as setting it as your default Python executable. All other settings can remain as their defaults. +#. Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). We recommend changing the default install path to ``C:\Anaconda\`` in order to avoid spaces in the install path and be easily accessible. It is recommended to append Anaconda to your PATH as well as setting it as your default Python executable. All other settings can remain as their defaults. -.. image:: images/AnacondaInstallWindows.png - :align: center + .. image:: images/AnacondaInstallWindows.png + :align: center -* Install `Git `_, the open source version control package. When asked, append Git tools to your Command Prompt. It is also recommended to commit Unix-style line endings: +#. Install `Git `_, the open source version control package. When asked, append Git tools to your Command Prompt. It is also recommended to commit Unix-style line endings: -.. image:: images/InstallGit.png - :align: center - -* Open Git CMD or a command prompt (either by finding it in your Program Files or by searching for ``cmd.exe``. You may have to run the command prompt as an administrator. To do so right click on ``cmd.exe.`` and select Run as Administrator). Install the latest versions of RMG and RMG-database through cloning the source code via Git. Make sure to start in an appropriate local directory where you want both RMG-Py and RMG-database folders to exist. We recommend creating a folder such as ``C:\Code\`` :: + .. image:: images/InstallGit.png + :align: center + +#. Open Git CMD or a command prompt (either by finding it in your Program Files or by searching for ``cmd.exe``. You may have to run the command prompt as an administrator. To do so right click on ``cmd.exe.`` and select Run as Administrator). Install the latest versions of RMG and RMG-database through cloning the source code via Git. Make sure to start in an appropriate local directory where you want both RMG-Py and RMG-database folders to exist. We recommend creating a folder such as ``C:\Code\`` :: git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git git clone https://github.com/ReactionMechanismGenerator/RMG-database.git -* Create and activate the RMG Anaconda environment :: +#. Create and activate the RMG Anaconda environment :: cd RMG-Py conda env create -f environment_windows.yml activate rmg_env - Every time you open a new command prompt and want to complie or use RMG, you must reactivate this environment by typing :: + Every time you open a new command prompt and want to complie or use RMG, you must reactivate this environment by typing :: activate rmg_env -* Now you can compile RMG-Py :: +#. Now you can compile RMG-Py :: cd RMG-Py mingw32-make -* Now it is recommended to modify your system's environment variables. Please see :ref:`Setting the RMG environment variable in Windows ` for more information. +#. Now it is recommended to modify your system's environment variables. Please see :ref:`Setting the RMG environment variable in Windows ` for more information. - Additionally, set the ``PYTHONPATH`` environment variable to the path of your RMG-Py source folder to ensure that you can access RMG modules from any python prompt. The prompt might look like this: + Additionally, set the ``PYTHONPATH`` environment variable to the path of your RMG-Py source folder to ensure that you can access RMG modules from any python prompt. The prompt might look like this: .. image:: images/AnacondaInstallWindows.png :align: center -* If you set any new environment variables, you must now close and reopen the command prompt so that those environment variables can be refreshed and used. +#. If you set any new environment variables, you must now close and reopen the command prompt so that those environment variables can be refreshed and used. -* Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_. Once you have it, type the following into your command prompt :: +#. Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_. Once you have it, type the following into your command prompt :: - mopac password_string_here + mopac password_string_here You may now use RMG-Py, Arkane, as well as any of the :ref:`Standalone Modules ` included in the RMG-Py package. @@ -57,13 +57,13 @@ Test Suite There are a number of basic tests you can run on the newly installed RMG. It is recommended to run them regularly to ensure the code and databases are behaving normally. -* **Unit test suite**: this will run all the unit tests in the ``rmgpy`` package :: +#. **Unit test suite**: this will run all the unit tests in the ``rmgpy`` package :: cd RMG-Py mingw32-make test -* **Database test suite**: this will run the database unit tests to ensure that groups, rate rules, and libraries are well formed :: +#. **Database test suite**: this will run the database unit tests to ensure that groups, rate rules, and libraries are well formed :: cd RMG-Py mingw32-make test-database @@ -74,22 +74,22 @@ Running Examples A number of basic examples can be run immediately. Additional example input files can be found in the ``RMG-Py\examples`` folder. Please read more on :ref:`Example Input Files ` in the documentation. -* **Minimal Example**: this will run an Ethane pyrolysis model. It should take less than a minute to complete. The results will be in the ``RMG-Py\testing\minimal`` folder:: +#. **Minimal Example**: this will run an Ethane pyrolysis model. It should take less than a minute to complete. The results will be in the ``RMG-Py\testing\minimal`` folder:: cd RMG-Py mingw32-make eg1 -* **Hexadiene Example**: this will run a Hexadiene model with pressure dependence and QMTP. Note that you must have MOPAC installed for this to run. The results will be in the ``RMG-Py\testing\hexadiene`` folder:: +#. **Hexadiene Example**: this will run a Hexadiene model with pressure dependence and QMTP. Note that you must have MOPAC installed for this to run. The results will be in the ``RMG-Py\testing\hexadiene`` folder:: cd RMG-Py mingw32-make eg2 -* **Liquid Phase Example**: this will run a liquid phase RMG model. The results will be in the ``RMG-Py\testing\liquid_phase`` folder :: +#. **Liquid Phase Example**: this will run a liquid phase RMG model. The results will be in the ``RMG-Py\testing\liquid_phase`` folder :: cd RMG-Py mingw32-make eg3 -* **ThermoEstimator Example**: this will run the :ref:`Thermo Estimation Module ` on a few molecules. Note that you must have MOPAC installed for this to run completely. The results will be in the ``RMG-Py\testing\thermoEstimator`` folder :: +#. **ThermoEstimator Example**: this will run the :ref:`Thermo Estimation Module ` on a few molecules. Note that you must have MOPAC installed for this to run completely. The results will be in the ``RMG-Py\testing\thermoEstimator`` folder :: cd RMG-Py mingw32-make eg4 diff --git a/documentation/source/users/rmg/installation/anacondaUser.rst b/documentation/source/users/rmg/installation/anacondaUser.rst index 05dccd0656..20f26fb40d 100644 --- a/documentation/source/users/rmg/installation/anacondaUser.rst +++ b/documentation/source/users/rmg/installation/anacondaUser.rst @@ -5,27 +5,33 @@ Binary Installation Using Anaconda for Unix-Based Systems: Linux and Mac OSX **************************************************************************** -* Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). When prompted to append Anaconda to your PATH, select or type Yes. +#. Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). -* Install both RMG and the RMG-database binaries through the Terminal. Dependencies will be installed automatically. It is safest to make a new Anaconda environment for RMG and its dependencies. Type the following command into the Terminal to create the new environment named 'rmg_env' containing the latest stable version of the RMG program and its database. :: + The download will be a .sh file with a name like ``Anaconda2-2018.12-Linux-x86_64.sh``. Open a terminal in the same + directory as this file, and type the following to install Anaconda (replace the name of your .sh file below). :: + + bash Anaconda2-2018.12-Linux-x86_64.sh + + **When prompted to append Anaconda to your PATH, select or type Yes**. Install the Anaconda folder inside your home directory (typically ``/home/YourUsername/`` in Linux and ``/Users/YourUsername`` in Mac). When prompted, You do NOT need to install Microsoft VSCode (but feel free to if you are looking for a lightweight IDE). + +#. Install both RMG and the RMG-database binaries through the Terminal. Dependencies will be installed automatically. It is safest to make a new Anaconda environment for RMG and its dependencies. Type the following command into the Terminal to create the new environment named 'rmg_env' containing the latest stable version of the RMG program and its database. :: conda create -c rmg --name rmg_env rmg rmgdatabase - Whenever you wish to use it you must first activate the environment:: + Whenever you wish to use it you must first activate the environment:: source activate rmg_env -* Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_. Once you have it, type the following into your Terminal :: +#. Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_. Once you have it, type the following into your Terminal :: mopac password_string_here -* You may now run an RMG test job. Save the `Minimal Example Input File `_ - to a local directory. Use the Terminal to run your RMG job inside that folder using the following command :: +#. You may now run an RMG test job. Save the `Minimal Example Input File `_ + to a local directory. Use the Terminal to run your RMG job inside that folder using the following command :: rmg.py input.py -You may now use RMG-Py, Arkane, as well as any of the -:ref:`Standalone Modules ` included in the RMG-Py package. +You may now use RMG-Py, Arkane, as well as any of the :ref:`Standalone Modules ` included in the RMG-Py package. Updating your binary installation of RMG in Linux or Mac OSX diff --git a/documentation/source/users/rmg/installation/anacondaUserWindows.rst b/documentation/source/users/rmg/installation/anacondaUserWindows.rst index 922aab5060..082bb8531c 100644 --- a/documentation/source/users/rmg/installation/anacondaUserWindows.rst +++ b/documentation/source/users/rmg/installation/anacondaUserWindows.rst @@ -4,28 +4,28 @@ Binary Installation Using Anaconda for Windows ********************************************** -* Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). We recommend changing the default install path to ``C:\Anaconda\`` in order to avoid spaces in the install path and be easily accessible. It is recommended to append Anaconda to your PATH as well as setting it as your default Python executable. All other settings can remain as their defaults. +#. Download and install the `Anaconda Python Platform `_ for Python 2.7 (make sure not to install Python 3.0+, which is incompatible with RMG). We recommend changing the default install path to ``C:\Anaconda\`` in order to avoid spaces in the install path and be easily accessible. It is recommended to append Anaconda to your PATH as well as setting it as your default Python executable. All other settings can remain as their defaults. -.. image:: images/AnacondaInstallWindows.png - :align: center + .. image:: images/AnacondaInstallWindows.png + :align: center -* Now we want to install both RMG and the RMG-database binaries via the command prompt. Dependencies will be installed automatically. It is safest to make a new Anaconda environment for RMG and all its dependencies. Open a command prompt (either by finding it in your Program Files or by searching for ``cmd.exe``. You may need to run the command prompt as an administrator: to do this open up a file explorer and navigate to ``C:\Windows\System32`` and find the file ``cmd.exe``; right click on this file and select "run as administrator") and type the following to create the new environment named '``rmg_env``' containing the latest stable version of the RMG program and its database. :: +#. Now we want to install both RMG and the RMG-database binaries via the command prompt. Dependencies will be installed automatically. It is safest to make a new Anaconda environment for RMG and all its dependencies. Open a command prompt (either by finding it in your Program Files or by searching for ``cmd.exe``. You may need to run the command prompt as an administrator: to do this open up a file explorer and navigate to ``C:\Windows\System32`` and find the file ``cmd.exe``; right click on this file and select "run as administrator") and type the following to create the new environment named '``rmg_env``' containing the latest stable version of the RMG program and its database. :: conda create -c rmg --name rmg_env rmg rmgdatabase -* Whenever you wish to use it you must first activate the environment in the command prompt by typing:: +#. Whenever you wish to use it you must first activate the environment in the command prompt by typing:: activate rmg_env -* Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_.Once you have it, type the following into your command prompt (while the environment is activated) :: +#. Optional: If you wish to use the :ref:`QMTP interface ` with `MOPAC `_ to run quantum mechanical calculations for improved thermochemistry estimates of cyclic species, please obtain a legal license through the `MOPAC License Request Form `_.Once you have it, type the following into your command prompt (while the environment is activated) :: mopac password_string_here -* Now you must :ref:`set the RMG environment variable in Windows ` to allow your system to find the RMG python files more easily. +#. Now you must :ref:`set the RMG environment variable in Windows ` to allow your system to find the RMG python files more easily. -* If you set any new environment variables, you must now close and reopen the command prompt so that those environment variables can be refreshed and used. +#. If you set any new environment variables, you must now close and reopen the command prompt so that those environment variables can be refreshed and used. -* You may now run an RMG test job. Save the `Minimal Example Input File `_ to a local directory. Use the command prompt to run your RMG job inside that folder by using the following command :: +#. You may now run an RMG test job. Save the `Minimal Example Input File `_ to a local directory. Use the command prompt to run your RMG job inside that folder by using the following command :: activate rmg_env python %RMGPy%\rmg.py input.py diff --git a/documentation/source/users/rmg/installation/dependencies.rst b/documentation/source/users/rmg/installation/dependencies.rst index 7d222d543e..f798ed81d4 100644 --- a/documentation/source/users/rmg/installation/dependencies.rst +++ b/documentation/source/users/rmg/installation/dependencies.rst @@ -16,6 +16,7 @@ Briefly, RMG depends on the following packages, almost all of which can be found * **cairocffi:** a set of Python bindings and object-oriented API for cairo * **coverage:** code coverage measurement for Python * **cython:** compiling Python modules to C for speed up +* **dde:** Data Driven Estimator for neural network thermochemistry prediction * **ffmpeg:** (optional) used to encode videos, necessary for generating video flux diagrams * **gaussian:** (optional) commerical software program for quantum mechanical calculations. Must be installed separately. * **gcc:** GNU compiler collection for C,C++, and Fortran. (MinGW is used in windows) @@ -28,6 +29,7 @@ Briefly, RMG depends on the following packages, almost all of which can be found * **matplotlib:** library for making plots * **mock:** for unit-testing * **mopac:** semi-empirical software package for QM calculations +* **mpmath:** for arbitrary-precision arithmetic used in Arkane * **muq:** (optional) MIT Uncertainty Quantification library, used for global uncertainty analysis * **networkx:** (optional) network analysis for reaction-path analysis IPython notebook * **nose:** advanced unit test controls @@ -39,6 +41,7 @@ Briefly, RMG depends on the following packages, almost all of which can be found * **pydqed:** constrained nonlinear optimization * **pyparsing:** a general parsing module for python * **pyrdl:** RingDecomposerLib for graph ring perception +* **pyyaml:** Python framework for YAML * **pyzmq:** Python bindings for zeroMQ * **quantities:** unit conversion * **rdkit:** open-source cheminformatics toolkit diff --git a/documentation/source/users/rmg/installation/faq.rst b/documentation/source/users/rmg/installation/faq.rst deleted file mode 100644 index afccd14900..0000000000 --- a/documentation/source/users/rmg/installation/faq.rst +++ /dev/null @@ -1,22 +0,0 @@ -****************** -FAQ collection -****************** - - -* Got an error of ``Segmentation fault:11`` after installing RMG on my machine? - - **Segmentation fault** is a typical error in C code, caused by a program trying to read or write an illegal memory location, i.e. one it is not allowed to access. The most common cause in RMG is a conflict between two different versions of a shared library. RMG has some dependencies which are written in C++, e.g. rdkit, openbabel. If you compile one of these with a different version of some compiler library, or you compile RMG using one version and run it with another, you will often get a Segmentation fault. Chances are those packages are not up to date, or maybe your environmental variable ``PATH`` is messed up so that the wrong version of something is being found. Please see one example from a user having same `Segmentation fault issue `_. - -* How can I install RMG-Py without Anaconda? - - Usually we don't recommend installing RMG-Py without Anaconda because it takes longer and is easier to get trouble with package management. But one still can try direct installation on Linux or MacOS by following :ref:`Linux instruction` or :ref:`MacOS instruction`. The RMG team does not use this install approach internally any more, so these instructions are not actively maintained. - -* Windows binary installation gives ``WindowsError: [Error 5]``? - - Error 5 is access is denied, so this is either a permissions error, or an issue with the Windows file lock. `These posts `_ suggest rebooting the computer (in case it's a file lock), and running the anaconda prompt, from which you run ``conda create -c rmg --name rmg_env rmg rmgdatabase``, as an administrator (in case it's a permissions error). Please checkout one example from a user having `Windows binary installation issue `_. - -* I get something like ``IOError: [Errno 13] Permission denied: 'C:\\RMG.log'`` - - You do not have permission to write to the log file. Try running the RMG from a different folder that you do have write permission to, such as within your user's documents directory, or else try running the command prompt as an Administrator (so that you have write permission everywhere). See for example `issue #817 `_. - -If you have any other errors please report them by opening an `issue `_, and for general questions ask in the `RMG-Py chat room `_. diff --git a/documentation/source/users/rmg/installation/images/Ubuntu1804.png b/documentation/source/users/rmg/installation/images/Ubuntu1804.png new file mode 100644 index 0000000000..1dc04d8513 Binary files /dev/null and b/documentation/source/users/rmg/installation/images/Ubuntu1804.png differ diff --git a/documentation/source/users/rmg/installation/images/VBoxInstall_1.png b/documentation/source/users/rmg/installation/images/VBoxInstall_1.png new file mode 100644 index 0000000000..af483b1175 Binary files /dev/null and b/documentation/source/users/rmg/installation/images/VBoxInstall_1.png differ diff --git a/documentation/source/users/rmg/installation/images/VBoxInstall_2.png b/documentation/source/users/rmg/installation/images/VBoxInstall_2.png new file mode 100644 index 0000000000..0ccac8ecd0 Binary files /dev/null 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/dev/null and b/documentation/source/users/rmg/installation/images/Virtualization_Enabled.png differ diff --git a/documentation/source/users/rmg/installation/index.rst b/documentation/source/users/rmg/installation/index.rst index 15e356df71..5f5d5305b7 100644 --- a/documentation/source/users/rmg/installation/index.rst +++ b/documentation/source/users/rmg/installation/index.rst @@ -4,18 +4,35 @@ Installation ************ - - .. NOTE:: It is recommended that RMG be installed with Python 2.7, although it has been previously tested that Python 2.5 and 2.6 may also work. Dependency issues render it incompatible with Python 3.x releases. - For any questions related to RMG and its usage and installation, please post an issue at https://github.com/ReactionMechanismGenerator/RMG-Py/issues and the RMG developers will get back to you as soon as we can. You can also search for your problem on the issues page to see if there are already solutions in development. Alternatively, you can email us at rmg_dev@mit.edu +Installation on a Windows Platform +==================================== + +Due to difficulties with dependencies, installation on Windows directly is no longer supported. Instead, it is +recommended to run a Linux virtual machine from Windows and follow either the instructions for basic users +(binary installation using Anaconda) or the instructions for developers. Alternatively, it is also possible to install +RMG in the Ubuntu subsystem now available on Windows 10. + +.. toctree:: + :maxdepth: 1 + + virtualMachineSetup + linuxSubsystem + +For users unfamiliar with bash or Linux, we recommend looking at online tutorials such as the one +`here `_. To start out +with, we recommend looking at the following tutorials: Linux vs. Windows, Terminal vs File Manager, and Must Know +Linux/Unix Commands. + + For Basic Users: Binary Installation Using Anaconda =================================================== @@ -28,8 +45,6 @@ RMG's thermodynamic and kinetics databases. :maxdepth: 1 anacondaUser - anacondaUserWindows - windowsEnvironment For Developers: Installation by Source Using Anaconda Environment @@ -44,20 +59,23 @@ source code updates and patches through Github. :maxdepth: 1 anacondaDeveloper - anacondaDeveloperWindows - windowsEnvironment updatingSourceCode -For Developers: Direct Installation by Source without Anaconda -============================================================== +Archive of Unsupported Installation Methods +=========================================== -The installation approach in this section is not recommended and also not maintained by RMG developer team. This is only a record for people who cannot use Anaconda. +Below are old installation techniques that are no longer supported, including instructions for installation without +using Anaconda and the old installation instructions for Windows. These instructions are no longer maintained, and are +not recommended for use. .. toctree:: :maxdepth: 1 linux macos + anacondaUserWindows + anacondaDeveloperWindows + windowsEnvironment Dependencies ============ @@ -68,13 +86,3 @@ Please visit the page below for detailed information on all of RMG's dependencie :maxdepth: 1 dependencies - -Installation FAQ -================ - -This section collects frequently asked questions on installation of RMG. - -.. toctree:: - :maxdepth: 1 - - faq \ No newline at end of file diff --git a/documentation/source/users/rmg/installation/linuxSubsystem.rst b/documentation/source/users/rmg/installation/linuxSubsystem.rst new file mode 100644 index 0000000000..6fdc605daf --- /dev/null +++ b/documentation/source/users/rmg/installation/linuxSubsystem.rst @@ -0,0 +1,51 @@ +.. _linuxSubsystem: + +***************************************************** +Installing RMG in the Linux Subsystem on Windows 10 +***************************************************** + +Requirements +============== + +In order to install the Linux Subsystem, you need to be running Windows 10 build 16215 or later. The build can be +determined from the "About" tab in the system settings (see the "OS build" line). + +Installing the Linux Subsystem +=================================== + +1. Follow the instructions provided by Microsoft to install the Linux subsystem, available `here + `_. The basic steps include enabling the Windows Linux + subsystem from a powershell **run as an administrator**, and downloading the latest LTS version of Ubuntu + *from the Windows store*. We recommend Ubuntu (for which these instructions were made) over the other Linux + distributions. + +2. Once the Linux subsystem is installed, open a web browser in Windows and go to the + `Anaconda Python Platform Downloads Page `_. Go to the tab for the + **Linux Installer**, and **right click** on the download icon for Python 2.7 to copy the link location. Open an Ubuntu + terminal (type in ``Ubuntu`` into the Windows search bar if you are unsure where to find it) and paste the link + into the terminal immediately after typing the ``wget`` command, so that your terminal looks like the following: :: + + wget https://repo.continuum.io/archive/Anaconda2-2018.12-Linux-x86_64.sh + + Your exact link will look similar to the one above, but may be a more recent version of the installer. Execute this + command in the terminal to begin downloading the installer. + +3. Once the Anaconda installer has downloaded, execute the following commands in the Ubuntu terminal, changing the name + of ``Anaconda2-2018.12-Linux-x86_64.sh`` to match the name of the script you downloaded. :: + + bash Anaconda2-2018.12-Linux-x86_64.sh + + Install the anaconda2 folder inside your home directory (it should be the default location when it asks for a location + to install). **When prompted to append Anaconda to your PATH, select or type Yes**. When prompted, do NOT install + Microsoft VSCode. If you are interested in this lightweight IDE then you will want to install this into Windows 10 + instead of inside the linux subsystem. + +4. Execute the following commands to make sure that all of the required packages in Ubuntu are also installed: :: + + sudo apt install gcc + sudo apt install g++ + sudo apt install make + sudo apt-get install libxrender1 + +5. Follow the instructions for either the binary (:ref:`anacondaUser`) or source installation (:ref:`anacondaDeveloper`) + for the Linux Operating system. Follow these instructions from the point directly after installing Anaconda. diff --git a/documentation/source/users/rmg/installation/virtualMachineSetup.rst b/documentation/source/users/rmg/installation/virtualMachineSetup.rst new file mode 100644 index 0000000000..e68e9bfea2 --- /dev/null +++ b/documentation/source/users/rmg/installation/virtualMachineSetup.rst @@ -0,0 +1,255 @@ +.. _virtualMachineSetup: + +************************************************ +Setting up a Linux Virtual Machine from Windows +************************************************ + +Checking if Virtualization Technology is Enabled +================================================= + +While most PCs have CPUs that support running virtual machines (i.e. virtualization technology), it is possible that +this feature has been disabled in your BIOS settings. If this is the case, then you will have to enable this technology +in your BIOS settings. + +First, check to see if virtualization technology is currently enabled on your computer by opening the Task Manager in +Windows 8/10. Click on the ``Performance`` tab--from here you can see if virtualization technology is enabled. + +.. image:: images/Virtualization_Enabled.png + :align: center + +For Windows 7 or earlier you can download and run +`Microsoft's Virtualization Detection Tool `_. + +If enabled, you can continue on with installing a virtual machine on your PC. If virtualization is currently disabled, +though, you will have to enable this from the BIOS setting on your computer. How to do this varies from PC to PC (we +recommend doing a quick google search for your make/model, as there are many instructions for this online), but the +basic steps are as follows: + +1. Restart the PC. As soon as the PC turns back on, enter the BIOS settings (this usually involves pressing the ``F2`` + or ``F12`` keys, but will depend on your make/model). If you see the computer loading Windows then you have missed the + opportunity, and should restart the PC to try again. If Secure Boot is enabled on your PC then there may be additional + steps to reaching the BIOS settings (for example see these `instructions + `_). + +2. From the BIOS settings, find the section on virtualization, and enable the virtualization technology. Save these + changes and restart the PC. + +For more information, please see online tutorials like +`this one here `_. + +**Note that changing your BIOS settings can be risky, so follow online tutorials carefully**. If you are unsure of what +to do even after looking for online tutorials, consider following the instructions for installing RMG inside the Linux +subsystem in Windows 10 (:ref:`linuxSubsystem`) + + +Downloading a Linux .iso File +================================ + +If this is your first time using a Linux operating system, we recommend using Ubuntu 18.04, as it is one of the most +popular Linux distributions out there, with plenty of support available online. Otherwise you are welcome to try out +any other Linux distribution you like (see `Linux DistroWatch`_). + +.. _Linux DistroWatch: https://distrowatch.com/ +.. _Ubuntu: https://www.ubuntu.com/#download + +1. Go to the Ubuntu_ website and click on the download link for 18.04 LTS (Desktop, not Server). Note that newer + versions of Ubuntu might be available, but we recommend downloading only the LTS (long term support) versions. Note that + Ubuntu is completely free to download and use, so you do not need to make a donation if prompted. + +.. image:: images/Ubuntu1804.png + :align: center + +2. The .iso file is typically around 2 GB in size, so the file will take a while to download. While this is happening, + feel free to proceed with the remaining sections. + + +Choosing a VM Software +========================= + +There a quite a few software options for running a virtual machine from Windows, including `VMware Workstation Pro`_ +and `Oracle VirtualBox`_. VMware Workstation Pro is the recommended choice, though check to see if your institution has +access to it (since it is not free). If not, VirtualBox (which is free) runs well and will work just as fine. Use the +hyperlinks below to jump ahead to the setup instructions for the virtual machine software of your choice. + +.. _VMware Workstation Pro: https://my.vmware.com/en/web/vmware/info/slug/desktop_end_user_computing/vmware_workstation_pro/15_0 +.. _Oracle VirtualBox: https://www.virtualbox.org/wiki/Downloads + + +:ref:`WorkstationPro` + +:ref:`VirtualBox` + +.. _WorkstationPro: + +Setting up a Linux Virtual Machine using Workstation Pro +========================================================== +1. Follow your institution's instructions for downloading VMware Workstation Pro and obtaining the required license key. + +2. At the end of the installation process for Workstation Pro, remember to enter in the required license key. + + .. image:: images/VMware_license.png + :align: center + +3. From Workstation Pro click on the ``Create a New Virtual Machine`` icon. + + .. image:: images/VMware_new.png + :align: center + +4. Choose a typical installation. + + .. image:: images/VMware_typical.png + :align: center + +5. On the ``Guest Operating System Installation`` page, choose ``Installer disc image file (iso)`` and browse for the + Ubuntu .iso file you downloaded previously. If found correctly you should see a message indicating that an Ubuntu + operating system was detected. + + .. image:: images/VMware_iso.png + :align: center + +6. On the ``Specify Disk Capacity`` page create a disk with **no smaller than 50 GB**. + + .. image:: images/VMware_disk.png + :align: center + +7. At some point after finishing the install, you will want to go into the settings of the VM and increase the number + of CPUs allocated to the VM as well as increasing the memory. + +8. To continue with installing RMG, follow the instructions for Linux and Mac OSX systems. + + + +.. _VirtualBox: + +Setting up a Linux Virtual Machine using VirtualBox +========================================================== +1. Go to the `Oracle VirtualBox`_ website and click on the download link for "Windows hosts" (highlighted orange in the image below) + + .. image:: images/VirtualBoxDownload.png + :align: center + +2. Once the download is complete, launch the executable. Select the "Next" button a few times to install VirtualBox + with the default settings. If prompted download any necessary drivers. After installation, launch VirtualBox. + + .. image:: images/VBoxInstall_1.png + :align: center + + .. image:: images/VBoxInstall_2.png + :align: center + + .. image:: images/VBoxInstall_3.png + :align: center + + .. image:: images/VBoxInstall_4.png + :align: center + + .. image:: images/VBoxInstall_5.png + :align: center + + .. image:: images/VBoxInstall_6.png + :align: center + +3. From the VirtualBox Manager window, click on the blue star labeled "New" to begin creating your Linux virtual + machine. + + .. image:: images/VBoxNew.png + :align: center + +4. Give your new virtual machine a name (it can be anything you want, so long as you can recognize it by its name). + Make sure that the ``Type`` is set to ``Linux`` and that the version is set to ``Ubuntu (64-bit)``. Then click "Next". + + .. image:: images/VBox_VM_name.png + :align: center + +5. Move the slider for the memory size to the far right of the green section, giving your VM as much memory as you can + without leaving too little for the host (Windows) OS. + + .. image:: images/VBox_memory.png + :align: center + +6. Create a virtual hard disk to store the data for your Linux VM by selecting ``Create a virtual hard disk now``. + + .. image:: images/VBox_create_hard_disk.png + :align: center + +7. Choose ``VDI`` as the virtual hard disk type. + + .. image:: images/VBox_VDI.png + :align: center + +8. Choose ``Dynamically allocated`` as the storage type, so that your virtual hard disk does not take up more space than + it needs to. + + .. image:: images/VBox_dynamic_storage.png + :align: center + +9. Set the size of the virtual hard disk to be **no smaller than 50 GB**. If you chose ``dynamically allocated`` in the + previous step the full 50 GB won't be used initially anyways. + + .. image:: images/VBox_disk_size.png + :align: center + +10. Click on the yellow gear labeled ``Settings``. + + .. image:: images/VBox_Settings.png + :align: center + +11. From the ``System`` menu (left column), go to the ``Processor`` tab and increase the number of CPUs all the way to + the right side of the green region. + + .. image:: images/VBox_cpus.png + :align: center + +12. From the ``Display`` menu, go to the ``Screen`` tab and max out the video memory. + + .. image:: images/VBox_video_mem.png + :align: center + +13. From the ``Storage`` menu, click on the ``Adds optical drive`` icon (blue circle right next to ``Controller: IDE`` + to add the Ubuntu .iso file to the virtual machine. + + .. image:: images/VBox_IDE.png + :align: center + + .. image:: images/VBox_optical_disk.png + :align: center + + .. image:: images/VBox_browse_for_disk.png + :align: center + + .. image:: images/VBox_choose_iso_1.png + :align: center + +14. Click "OK" to save all of the changes. + + .. image:: images/VBox_IDE_complete.png + :align: center + +15. Click on the green "Start" arrow to begin installing the Linux OS in your virtual machine + + .. image:: images/VBox_Start.png + :align: center + + .. image:: images/VBox_Install_Ubuntu.png + :align: center + + .. image:: images/VBox_Normal_Install.png + :align: center + +16. When you get to the page below, choose the option to ``Erase disk and install Ubuntu``. You can safely ignore the + warning about this deleting all of your programs and data. This warning pertains ONLY to the blank virtual hard disk you + created earlier. There is nothing you can do here that will delete your data on your host (Windows) system. + + .. image:: images/VBox_Erase_Disk_Okay.png + :align: center + + .. image:: images/VBox_partitions.png + :align: center + +17. Continue with the installation, choosing a good username (we recommend choosing the same username as the one you use + on your host OS or for your institution for example) and password (you may optionally select to login automatically on + startup). + +18. After installation is complete, the virtual machine should be up and running. To continue with installing RMG, + follow the instructions for Linux and Mac OSX systems. + diff --git a/documentation/source/users/rmg/installation/windowsEnvironment.rst b/documentation/source/users/rmg/installation/windowsEnvironment.rst index e556f302e9..54222ed253 100644 --- a/documentation/source/users/rmg/installation/windowsEnvironment.rst +++ b/documentation/source/users/rmg/installation/windowsEnvironment.rst @@ -9,43 +9,41 @@ Setting environment variables in Windows allows for easier shortcutting and usag Setting the ``RMGPy`` variable ============================== -* If you have a search bar available in your start menu, search for "environment variables" and select "Edit environment variables for your account". Alternatively, navigate to this settings window by first going to "Control Panel > System", then clicking "Advanced system settings". +#. If you have a search bar available in your start menu, search for "environment variables" and select "Edit environment variables for your account". Alternatively, navigate to this settings window by first going to "Control Panel > System", then clicking "Advanced system settings". + .. image:: images/ControlPanel.png + :align: center -.. image:: images/ControlPanel.png - :align: center +#. Once the "System Properties" window opens, click on "Environment Variables..." in the "Advanced" tab. -* Once the "System Properties" window opens, click on "Environment Variables..." in the "Advanced" tab. + .. image:: images/SystemProperties.png + :align: center -.. image:: images/SystemProperties.png - :align: center +#. Once the "Environment Variables" window opens, click on "New" under the "User variables". -* Once the "Environment Variables" window opens, click on "New" under the "User variables". + .. image:: images/EnvironmentVariables.png + :align: center -.. image:: images/EnvironmentVariables.png - :align: center - -* Set a new variable with the name ``RMGPy`` with the appropriate value directed at your RMG path. +#. Set a new variable with the name ``RMGPy`` with the appropriate value directed at your RMG path. - If you installed the binary version of RMG, the environment value should be set to:: - - C:\Anaconda\envs\rmg_env\Scripts\ + If you installed the binary version of RMG, the environment value should be set to:: - where ``C:\Anaconda`` can be replaced by wherever your Anaconda was installed. + C:\Anaconda\envs\rmg_env\Scripts\ - Your screen might look like this: + where ``C:\Anaconda`` can be replaced by wherever your Anaconda was installed. - .. image:: images/NewVariable.png - :align: center + Your screen might look like this: + .. image:: images/NewVariable.png + :align: center - If you are installing RMG by source, you can similarly set your ``RMGPy`` variable to the source directory, such as :: - C:\Code\RMG-Py + If you are installing RMG by source, you can similarly set your ``RMGPy`` variable to the source directory, such as :: -* Click "Ok" on all screens to confirm the changes. + C:\Code\RMG-Py +#. Click "Ok" on all screens to confirm the changes. .. NOTE:: If you set any new environment variables, you must close and reopen any command prompts previously open before the changes can take effect. @@ -57,7 +55,6 @@ If you use Anaconda solely for RMG, it may be more convenient to set your ``PATH to be permanently directed to the RMG environment. This will allow you to run RMG easily without having to type ``activate rmg_env`` in the command prompt every time. - Similarly to setting the environment variable for ``RMGPy``, go to "Edit environment variables for your account" and click edit on the ``PATH`` variable. Replace the paths containing the Anaconda main directory with the RMG environment diff --git a/documentation/source/users/rmg/modules/simulate.rst b/documentation/source/users/rmg/modules/simulate.rst index ffbeab5397..431c7e8465 100644 --- a/documentation/source/users/rmg/modules/simulate.rst +++ b/documentation/source/users/rmg/modules/simulate.rst @@ -1,8 +1,8 @@ .. _simulate: -*********************************** -Simulation and Sensitivity Analysis -*********************************** +*********************************************** +Simulation and Sensitivity/Uncertainty Analysis +*********************************************** For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which is done by default but has some dependency restrictions. (See :ref:`License Restrictions on Dependencies ` for more details.) @@ -35,3 +35,6 @@ with the file name ``sensitivity_1_SPC_1.csv`` with the first index value indica the sensitivity analysis is conducted for. Sensitivities to thermo of individual species is also saved as semi normalized sensitivities dln(C_i)/d(G_j) where the units are given in 1/(kcal mol-1). The sensitivityThreshold is set to some value so that only sensitivities for dln(C_i)/dln(k_j) > sensitivityThreshold or dlnC_i/d(G_j) > sensitivityThreshold are saved to this file. + +Uncertainty analysis can also be requested via input file options. For more details, see :ref:`uncertaintyanalysis`. +The results of the analysis will be printed in the ``simulate.log`` file which is generated. diff --git a/documentation/source/users/rmg/output.rst b/documentation/source/users/rmg/output.rst index 5b044f11e5..ce2b94214a 100755 --- a/documentation/source/users/rmg/output.rst +++ b/documentation/source/users/rmg/output.rst @@ -42,3 +42,4 @@ network. The Solver Folder ------------------ RMG currently includes a solver for isothermal batch reactors. This is in fact a critical part of the model enlargement algorithm. If you have included simulations in your input file, the solutions will be located in ``/solver``. You will probably only be interested in the files with the largest number tags. +Please note that up to and including RMG-Py version 2.3.0 these files showed mole fraction of each species at each step, but they now show amount (number of moles) of each species; you must divide by the sum if you wish to get a mole fraction. diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index 11a9bd6054..795287d66b 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -4,6 +4,132 @@ Release Notes ************* + +RMG-Py Version 2.4.0 +==================== +Date: June 14, 2019 + +- Heterogeneous catalysis! + - RMG-cat fork has been merged #1573 + - Introduce SurfaceReactor + - Thermo estimation for adsorbed species + - Surface reaction generation and kinetics estimation + - Introduce Van der Waals bonds (order 0) and quadruple bonds (order 4) #1542 +- Arkane + - Automatically detect rotor symmetry #1526 + - Introduce new YAML files for storing and loading species statmech data #1402, #1551 + - Don't create species dictionary file if there are no structures #1528 + - Improvements to network explorer tool #1545 + - Improved class inheritance for quantum log file classes #1571 + - Automatic determination of optical isomers and symmetry using ``symmetry`` package #1571 + - Parse CCSD(T) energies from Molpro output #1592 + - Automatically determine molecule linearity #1601 + - Determine frequency scaling factor based on geom/freq method rather than sp method #1612 + - Improve logging related to energy barriers #1575 + - Ensure that translational mode is calculated for atoms #1620 +- Miscellaneous features + - New ``enumerate_bonds`` method of Molecule to generate dictionary of bond types #1525 + - Introduce ``RMGObject`` parent class to support YAML dumping and loading #1402, #1540 + - Add support for fluorine atomtypes #1543 + - Introduce ``ArrheniusBM`` class for Blower-Masel kinetics #1461 + - Allow defining and using co-solvents for solvent libraries #1558 + - Introduce ``strict`` option to perform isomorphism between species/molecules while ignoring electrons and bond orders #1329 + - Molecule and Species objects can be instantiated by providing ``SMILES`` or ``InChI`` argument directly, and the identifiers can be accessed via the ``SMILES`` and ``InChI`` attributes #1329 + - Parallelization has been completely refactored using Python multiprocessing module in replacement of scoop, currently supports parallel reaction generation and QMTP #1459 + - Improvements to usability of uncertainty analysis functionality #1593 +- Bug fixes + - Various fixes for supporting mono-atomic molecules in Arkane #1513, #1521 + - Ensure ``keras_backend`` is set consistently #1535 + - Fix handling of disconnected graphs in VF2 isomorphism algorithm #1538 + - Ignore hydrogen bonds when converting to RDKit molecule #1552 + - Other miscellaneous bugs #1546, #1556, #1593, #1600, #1622 +- Backward incompatible changes + - Hydrogen bonds are now order 0.1 (instead of 0) #1542 +- New dependencies + - pyyaml (required) #1402 + - scikit-learn (required) #1461 + - textgenrnn (optional) #1573 +- Other + - Windows binaries are no longer officially supported. The new recommended way to use RMG on Windows computers is via a virtual machine or through the Linux subsystem. See documentation for updated installation instructions. #1531, #1534 + - Documentation updates #1544, #1567 + - Logging/exception improvements #1538, #1562 + - PEP-8 improvements #1566, #1592, #1596 + - Solver output files (png/csv) now report moles instead of mole fractions #1542 + - Replace global RMGDatabase object if the database is reloaded #1565 + - Print ML generated quote upon completion of RMG jobs #1573 + - Infrastructure for automatically generated reaction rate trees #1461 + - Testing related changes #1597, #1599 + - Updates to example Jupyter notebooks #1541, #1593 + +RMG-database Version 2.4.0 +========================== +Date: June 14, 2019 + +- Heterogeneous catalysis! + - RMG-cat fork has been merged #309 + - New kinetics families + - Surface_Adsorption_Single + - Surface_Adsorption_vdW + - Surface_Adsorption_Dissociative + - Surface_Dissociation + - Surface_Abstraction + - Surface_Adsorption_Double + - Surface_Dissociation_vdW + - Surface_Adsorption_Bidentate + - Surface_Bidentate_Dissociation + - Surface_Recombination (deprecated, use Surface_Dissociation instead) + - New thermo group types + - adsorptionNi + - adsorptionPt + - New thermo libraries + - surfaceThermoNi + - surfaceThermoPt +- New kinetics families + - 1,2_NH3_elimination #326 + - 1,3_NH3_elimination #326 +- New kinetics libraries + - HydrazinePDep #326 +- New transport libraries + - OneDMinN2 #326 +- Kinetics training reaction additions + - 1,2_shiftC #306 + - Intra_R_Add_Endocyclic #306, #258 + - Intra_R_Add_Exocyclic #306, #258, #331 + - Intra_ene_reaction #306 + - R_Addition_COm #306 + - R_Addition_MultipleBond #306, #258 + - R_Recombination #306, #326 + - Intra_H_migration #306 + - H_Abstraction #326 +- Kinetics library additions + - primaryNitrogenLibrary #326 + - Lai_Hexylbenzene #258 +- Thermo library additions + - CBS_QB3_1dHR, thermo_DFT_CCSDTF12_BAC #319 + - primaryNS #326 + - Lai_Hexylbenzene #258 +- Thermo group additions + - ring, polycyclic, radical #258 +- Changes + - [adjlist] kinetics/libraries/Klippenstein_Glarborg2016 #308 + - [labels] thermo/libraries/CBS_QB3_1dHR, Narayanaswamy #306 + - [units] kinetics/libraries/Sulfur/GlarborgMarhsall, Nitrogen_Dean_and_Bozzelli, primaryNitrogenLibrary, primarySulfurLibrary #311 + - [units] R_Addition_MultipleBond/training, R_Recombination/training #312 + - [adjlist] kinetics/libraries/GRI-Mech3.0-N #313 + - [adjlist] thermo/libraries/GRI-Mech3.0-N, GRI-Mech3.0 #313 + - [rates] Disproportionation/training, R_Addition_MultipleBond/training #326 + - [labels] kinetics/libraries/NOx2018 #326 + - [labels, attributes] kinetics/libraries/Nitrogen_Dean_and_Bozelli #326 + - [labels] kinetics/librariesNitrogen_Glarbog_Gimenez_et_al, Nitrogen_Glarborg_Zhang_et_al #326 + - [labels, adjlist] thermo/libraries/BurcatNS #326 + - [labels] thermo/libraries/NOx2018, NitrogenCurran #326 + - [labels] transport/libraries/NOx2018 #326 + - [adjlist] Intra_R_Add_Endocyclic/training #332 + - [value] thermo/groups/ring/12dioxetane #327 + - [adjlist] thermo/libraries/GRI-Mech3.0 #336 + - [value] thermo/libraries/primaryThermoLibrary #338 + + RMG-Py Version 2.3.0 ==================== Date: Dec 20, 2018 diff --git a/documentation/source/users/rmg/running.rst b/documentation/source/users/rmg/running.rst index e7a7b517a1..972083a36c 100755 --- a/documentation/source/users/rmg/running.rst +++ b/documentation/source/users/rmg/running.rst @@ -4,7 +4,9 @@ Running a Job ************* -Running RMG job is easy and under different situations you might want add additional flag as the following examples. +Running a basic RMG job is straightforward. However, depending on your case you might want to add the flags outlined in the following examples. + +**Note:** In all these examples ``rmg.py`` should be the path to your installed RMG (eg. yours might be ``/Users/joeblogs/Code/RMG-Py/rmg.py``) and ``input.py`` is the path to the input file you wish to run (eg. yours might be ``RMG-runs/hexadiene/input.py``). If you get an error like ``python: can't open file 'rmg.py': [Errno 2] No such file or directory`` then probably the first of these is wrong. If you get an error like ``IOError: [Errno 2] No such file or directory: '/some/path/to/input.py'`` then probably the second of these is wrong. Basic run:: @@ -18,86 +20,83 @@ Run with CPU profiling:: python rmg.py input.py -p -We recommend you make a job-specific directory for each RMG simulation. Some jobs can take quite a while to complete, so we also recommend using a job scheduler (if working in an linux environment). +We recommend you make a job-specific directory for each RMG simulation. Some jobs can take quite a while to complete, so we also recommend using a job scheduler if working in an linux environment. -The instructions below describe more special cases for running an RMG job. +The instructions below describe special cases for running an RMG job. Running RMG in parallel with SLURM ---------------------------------- -RMG has the capability to run using multiple cores. Here is an example -job submission script for an RMG-Py job with a SLURM scheduler +RMG has the option to use multiple processes on one node for reaction generation and on-the-fly Quantum Mechanics Thermodynamic Property (QMTP) calculation. Here is an example submission script for an RMG-Py job with a SLURM scheduler. -The job named ``min_par`` reserves 24 CPUs on a single node -(``-np 24``), but uses only 12 workers (= 12 CPUs) in parallel during +The job reserves 24 tasks on a single node, but uses only 12 processes in parallel during the RMG-Py simulation. Make sure that: - the queue named ``debug`` exists on your SLURM scheduler. -- you modify the path to the parent folder of the RMG-Py installation folder -- you have an anaconda environment named ``rmg_env`` that contains RMG-Py's dependencies +- you modify the path to the parent folder of the RMG-Py installation folder. +- you have an anaconda environment named ``rmg_env`` that contains RMG-Py's dependencies. - the working directory from which you launched the job contains the RMG-Py input file ``input.py`` - -``-v`` adds verbosity to the output log file. - .. code:: bash #!/bin/bash + #SBATCH -p debug - #SBATCH -J min_par + #SBATCH -J jobname #SBATCH -n 24 - hosts=$(srun bash -c hostname) - - WORKERS=12 - + Processes=12 RMG_WS=/path/to/RMG/parent/folder export PYTHONPATH=$PYTHONPATH:$RMG_WS/RMG-Py/ source activate rmg_env - python -m scoop -n $WORKERS --host $hosts -v $RMG_WS/RMG-Py/rmg.py input.py + + python -n $Processes $RMG_WS/RMG-Py/rmg.py input.py + source deactivate Running RMG in parallel with SGE -------------------------------- -RMG has the capability to run using multiple cores. Here is an example -using the SGE scheduler. +RMG has the option to use multiple processes on one node for reaction generation and on-the-fly Quantum Mechanics Thermodynamic Property (QMTP) calculation. Here is an example submission script for an RMG-Py job with a SGE scheduler. -In order to help understand, the example job is also named ``min_par`` -reserving 24 CPUs on a single node (``#$ -pe singlenode 24``), but uses -only 12 workers (= 12 CPUs) in parallel during the RMG-Py simulation. +The job reserves 24 tasks on a single node, but uses only 12 processes in parallel during +the RMG-Py simulation. Make sure that: -- the queue named ``normal`` exists on your SGE scheduler +- the queue named ``debug`` exists on your SGE scheduler. - you modify the path to the parent folder of the RMG-Py installation - folder + folder. - you have an anaconda environment named ``rmg_env`` that contains - RMG-Py's dependencies + RMG-Py's dependencies. - the working directory from which you launched the job - contains the RMG-Py input file ``input.py`` - -``-v`` adds verbosity to the output log file + contains the RMG-Py input file ``input.py``. .. code:: bash #! /bin/bash - #$ -o job.log - #$ -l normal - #$ -N min_par + #$ -l debug + #$ -N jobname #$ -pe singlenode 24 - WORKERS=12 - + Processes=12 RMG_WS=/path/to/RMG/parent/folder export PYTHONPATH=$PYTHONPATH:$RMG_WS/RMG-Py/ source activate rmg_env - python -m scoop --tunnel -n $WORKERS -v $RMG_WS/RMG-Py/rmg.py input.py + + python -n $Processes $RMG_WS/RMG-Py/rmg.py input.py source deactivate + +Details on the implementation +-------------------------------- + +Currently, multiprocessing is implemented for reaction generation and the generation of QMfiles when using the QMTP option to compute thermodynamic properties of species. The processes are spawned and closed within each function. The number of processes is determined based on the ratio of currently available RAM and currently used RAM. The user can input the maximum number of allowed processes from the command line. For each reaction generation or QMTP call the number of processes will be the minimum value of either the number of allowed processes due to user input or the value obtained by the RAM ratio. The RAM limitation is employed, because multiprocessing is forking the base process and the memory limit (SWAP + RAM) might be exceeded when using too many processors for a base process large in memory. + +In python 3.4 new forking contexts 'spawn' and 'forkserver' are available. These methods will create new processes which share nothing or limited state with the parent and all memory passing is explicit. Once RMG is transferred to python 3 it is recommended to use the spawn or forkserver forking context to potentially allow for an increased number of processes. diff --git a/documentation/source/users/rmg/surfaces.rst b/documentation/source/users/rmg/surfaces.rst new file mode 100644 index 0000000000..423467295f --- /dev/null +++ b/documentation/source/users/rmg/surfaces.rst @@ -0,0 +1,349 @@ +.. _surfaces: + +***************************************************** +Heterogeneous Catalysis Systems and Surface Reactions +***************************************************** + +RMG can now be used to study heterogenous catalysis and surface reactions. +Initially developed in a fork of RMG called RMG-Cat ([Goldsmith2017]_), +this is now a part of the main RMG software. +Several surface specific features need to be considered when setting up an input file +for surface reaction mechanism generation, as they cause certain aspects of it to +deviate from the standard gas-phase RMG input file. + + +Catalyst properties +===================== +A new block ``catalystProperties()`` should be added for specifying the catalyst +surface to be used in the mechanism generation. +It includes the surface site density of the metal surface (``surfaceSiteDensity``), +which is the amount of active catalytic sites per unit surface area. +It varies depending on the catalyst in question, but is held constant across simulations. +This block should also contain the reference adatom binding energies +(see linear scaling section below). + +Here is an example catalyst properties block for Pt(111):: + + catalystProperties( + bindingEnergies = { + 'H': (-2.479, 'eV/molecule'), + 'O': (-3.586, 'eV/molecule'), + 'C': (-6.750, 'eV/molecule'), + 'N': (-4.352, 'eV/molecule'), + }, + surfaceSiteDensity=(2.72e-9, 'mol/cm^2'), + ) + + +Reactor specifications +======================== +For surface chemistry, RMG can model constant temperature and volume systems. +The temperature, initial pressure, initial mole fractions of the reactant species, +initial surface coverages, +catalytic surface area to volume ratio in the reactor, +and surface site density are defined for each individual reaction system in the input file. +As for the simple reactor model in RMG, the initial mole fractions are defined +in a dictionary with the keys being names of species corresponding to molecules given +in the species block. +The ``initialGasMoleFractions`` dictionary should contain gas-phase species, +the ``initialSurfaceCoverages`` dictionary should contain adsorbates and vacant sites. +Both will be normalized if the values given do not sum to 1.00. +The ratio of catalyst surface area to gas phase volume (`surfaceVolumeRatio`) is determined by reactor geometry, +and so may be different in each ``surfaceReactor`` simulation. + +The following is an example of a surface reactor system for catalytic combustion of methane over a Pt catalyst:: + + surfaceReactor( + temperature=(800,'K'), + initialPressure=(1.0, 'bar'), + initialGasMoleFractions={ + "CH4": 0.0500, + "O2": 0.1995, + "N2": 0.7505, + }, + initialSurfaceCoverages={ + "X": 1.0, + }, + surfaceVolumeRatio=(1.0e4, 'm^-1'), + terminationConversion = { "CH4":0.9 }, + terminationRateRatio=0.01 + ) + + +Adsorbate representation +------------------------- +Adsorbates are represented using chemical graph theory (ChemGraph), +such that atoms are represented by nodes and bonds between them by edges. +This way each adsorbate is represented by an :ref:`adjacency list `. +Specific to heterogeneous chemistry and surface reactions is the metal-adsorbate bond for adsorbates. +Firstly, there needs to be a species representation for the binding site in the RMG-Cat input file. +This can be added as follows:: + + species( + label='X', + reactive=True, + structure=adjacencyList("1 X u0"), + ) + +The surface binding sites have an element ``X`` which +has two atom-types: either vacant, ``Xv``, +or occupied, ``Xo`` in which case it has a molecule adsorbed on it. + +Adsorbates in RMG-Cat can currently have one or two surface binding sites, +and can be bound to the sites with single, double, triple, or quadruple bonds. +The following is an example for the adjacency list of adsorbed methoxy with one binding site:: + + 1 X u0 p0 c0 {3,S} + 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 3 O u0 p2 c0 {1,S} {2,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + +Additionally, the adsorbates in RMG-Cat can be physisorbed (have a van der Waals bond to the surface). +The adjacency lists for physisorbed species are structured the same way as for other adsorbates, +except that there is no bond edge for the binding. +The atom representing the surface site (``X``) must still be included. +Following is an adjacency list for physisorbed methane:: + + 1 X u0 p0 c0 + 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} + 3 H u0 p0 c0 {2,S} + 4 H u0 p0 c0 {2,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + +This implementation currently does not distinguish between different binding sites on a given facet. +Instead, the lowest energy binding site for a given adsorbate is assumed, +consistent with the mean-field approach of the kinetics ([Goldsmith2017]_). + +Thermochemistry +================ +RMG will first check thermochemistry libraries for adsorbates. +Failing that, the gas phase thermochemistry will be used and an adsortion correction added. +The gas phase thermochemistry will be estimated using the methods specified for regular +gas phase species (libraries, automated quantum mechanics, machine learning, group additivity, etc.) +and the adsorption correction estimated as described below. +Finally, the adsorbed species will have its energy changed using linear scaling relationships, +to allow for metals other than Platinum(111) to be simulated. +These methods are all described below. + +Use of thermo libraries for surface systems +--------------------------------------------- +For surface species, thermo libraries provided in the input files are checked first +for an exact match of a given adsorbate, and those thermodynamic properties are used. + +In order to predict the thermodynamic properties for species that are not in the database, +RMG-Cat uses a precompiled adsorption correction with the thermodynamic properties +of the gas-phase precursor ([Goldsmith2017]_). + +Following is an example for how a thermo library for species adsorbed on platinum +is provided in the input file database module:: + + thermoLibraries=['surfaceThermoPt'] + +This can be added along with other gas-phase reaction libraries for coupling +of gas-phase and surface reactions. +For a full list of libraries check https://rmg.mit.edu/database/thermo/libraries/ +or the folder ``RMG-database/input/thermo/libraries/`` in your RMG database. + + +Adsorption correction estimation +-------------------------------- +The folder ``RMG-database/input/thermo/groups/`` contains the adsorption corrections +for the change in thermodynamic properties of a species upon adsorption from the gas-phase. +Currently the database has adsorption corrections for nickel +(adsorptionNi.py) and platinum (adsorptionPt.py). + +An example of an adsorption correction entry is shown below:: + + entry( + index = 40, + label = "C-*R3", + group = + """ + 1 X u0 p0 c0 {2,S} + 2 C u0 p0 c0 {1,S} {3,[S,D]} {4,[S,D]} + 3 R u0 px c0 {2,[S,D]} + 4 R u0 px c0 {2,[S,D]} + """, + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.45, 0.61, 1.42, 2.02, 2.81, 3.26, 3.73], 'cal/(mol*K)'), + H298=(-41.64, 'kcal/mol'), + S298=(-32.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics + (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). + Based on DFT calculations by Jelena Jelic at KIT. + DFT binding energy: -1.770 eV. + Linear scaling parameters: ref_adatom_C = -6.750 eV, psi = -0.08242 eV, gamma_C(X) = 0.250. + + CR3 + | + *********** + """ + ) + +Here, R in the label ``C-*R3`` represents any atom, where the H atoms in methyl have been replaced by wild cards. +This enables RMG-Cat to determine which species in the thermo database is the closest +match for the adsorbate in question, using a hierachical tree for functional groups. +This is defined at the bottom of the adsorption corrections files, e.g.:: + + tree( + """ + L1: R* + L2: R*single_chemisorbed + L3: C* + L4: Cq* + L4: C#*R + L5: C#*CR3 + L5: C#*NR2 + L5: C#*OR + L4: C=*R2 + L5: C=*RCR3 + L5: C=*RNR2 + L5: C=*ROR + L4: C=*(=R) + L5: C=*(=C) + L5: C=*(=NR) + L4: C-*R3 + L5: C-*R2CR3 + ... + +When RMG-Cat has found the closest match, it reads the corresponding adsorption correction +from the database and uses it with the thermo of the original adsorbate's +gas-phase precursor to estimate its enthalpy, entropy and heat capacity. + + + +Linear scaling relations +-------------------------- +In surface reaction mechanism generation with RMG-Cat, +linear scaling relations are used to investigate surface reaction systems occurring on surfaces +that do not have DFT-based values in the database ([Mazeau2019]_). +This is especially useful for alloy catalysts as conducting DFT calculations for such systems is impractical. +Linear scaling relations for heterogeneous catalysis are based on the finding of +Abild-Pedersen et al. ([Abild2007]_) that the adsorption energies of hydrogen-containing molecules +of carbon, oxygen, sulfur, and nitrogen on transition metal surfaces scale linearly with the adsorption energy +of the surface-bonded atom. +Using this linear relationship, the energy of a species (`AH`\ :sub:`x`\ ) on any metal M2 can be estimated +from the known energy on metal M1, :math:`\Delta E_{M1}^{AH_x}`, and the adsorption energies of +atom A on the two metals M1 and M2 as follows: + +.. math:: \Delta E_{M2}^{AH_x}=\Delta E_{M1}^{AH_x}+\gamma(x)(\Delta E_{M2}^A - \Delta E_{M1}^A), + :label: LSReqn + +where + +.. math:: \gamma (x)=(x_{max}-x)/x_{max}, + :label: gammaeqn + +is the is the slope of the linear relationship between (`AH`\ :sub:`x`\ ) and A, and (`x`\ :sub:`max`\ ) +is the maximum number of hydrogen atoms that can bond to the central atom A. +Since the adsorption energy of (`AH`\ :sub:`x`\ ) is proportional to adsorption energies on different metals, +full calculations for every reaction intermediate on every metal are not necessary. +Therefore, having this implemented in RMG-Cat allows for independent model generation for any metal surface. +By effect it enables the expedient, high-throughput screening of catalysts for any surface +catalyzed reaction of interest ([Mazeau2019]_). + + +Because of this feature, +it is required to provide the adsorption energies of C, N, O and H on the surface +being investigated in the input file for RMG-Cat to generate a mechanism. +The following is an example using the default binding energies of the four atoms on Pt(111). +Deviating from these values will result in adsorption energies being modified, +even for species taken from the thermochemistry libraries:: + + bindingEnergies = { # default values for Pt(111) + 'H':(-2.479, 'eV/molecule'), + 'O':(-3.586, 'eV/molecule'), + 'C':(-6.750, 'eV/molecule'), + 'N':(-4.352, 'eV/molecule'), + } + + +Reactions and kinetics +======================== + +Reaction families and libraries for surface reaction systems +------------------------------------------------------------ +In the latest version of the RMG database, surface reaction families have been added. +These include adsorption/desorption, bond fission and H abstraction ([Goldsmith2017]_). +For surface reaction families to be considered in the mechanism generation, +the 'surface' kinetics family keyword needs to be included in the database +section of the input file as follows:: + + kineticsFamilies=['surface', 'default'] + +This allows for RMG-Cat to consider both surface and gas reaction families. +If inlcuding only surface reactions is desired, that can be attained by removing the 'default' keyword. + +For surface reactions proposed by reaction families that do not have an exact +match in the internal database of reactions, Arrhenius parameters are estimated +according to a set of rules specific to that reaction family. +The estimation rules are derived automatically from the database of known rate +coefficients and formulated as Brønsted-Evans-Polanyi relationships ([Goldsmith2017]_). + +The user can provide a surface reaction library containing a set of preferred rate coefficients for the mechanism. +Just like for gas-phase reaction libraries, values in the provided reaction library are +automatically used for the respective proposed reactions. +The reactions in the reaction library are not required to be a part of the +predefined reaction families ([Goldsmith2017]_). + +Following is an example where a mechanism for catalytic partial oxidation of methane +on platinum by Quiceno et al. ([Deutschmann2006]_) is provided as a reaction library +in the database section of the input file:: + + reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006', False)] + +Gas-phase reaction libraries should be included there as well +for accurate coupled gas-phase/surface mechanism generation. + +The following is a list of the current pre-packaged surface reaction libraries in RMG-Cat: + ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|Library |Description | ++=============================================================+==========================================================================================+ +|Surface/Deutschmann_Ni |Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ +|Surface/CPOX_Pt/Deutschmann2006 |High-temperature catalytic partial oxidation of methane over platinum | ++-------------------------------------------------------------+------------------------------------------------------------------------------------------+ + + + + +Examples +========= + +Example input file: methane steam reforming +------------------------------------------------------- + +This is a simple input file steam reforming of methane + +.. literalinclude:: ../../../../examples/rmg/catalysis/methane_steam/input.py + +Example input file: methane oxidation +-------------------------------------------------------- + +This is an input file for catalytic partial oxidation (CPOX) of methane + +.. literalinclude:: ../../../../examples/rmg/catalysis/ch4_o2/input.py + + +Additional Notes +----------------- +Other things to update: +* table of atom types in users/rmg/database/introduction.rst +* table of atom types in reference/molecule/atomtype.rst + + +.. [Goldsmith2017] \ C.F. Goldsmith and R.H. West. "Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis." *J. Phys. Chem. C.* **121(18)**, p. 9970–9981 (2017). + +.. [Deutschmann2006] \ R. Quiceno, J. Pérez-Ramírez, J. Warnatz and O. Deutschmann. "Modeling the high-temperature catalytic partion oxidation of methane over platinum gauze: Detailed gas-phase and surface chemistries coupled with 3D flow field simulations." *Appl. Catal., A* **303(2)**, p. 166-176 (2006). + +.. [Mazeau2019] \ E.J. Mazeau, P. Satupte, K. Blondal, C.F. Goldsmith and R.H. West. "Linear Scaling Relationships and Sensitivity Analyses in RMG-Cat." *Unpublished*. + +.. [Abild2007] \ F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T.R. Munter, P.G. Moses, E. Skúlason, T. Bligaard, and J.K. Nørskov. "Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces." *Phys. Rev. Lett.* **99(1)**, p. 4-7 (2007). + diff --git a/environment_linux.yml b/environment_linux.yml index 80e83fe2ee..cd8fecc47e 100644 --- a/environment_linux.yml +++ b/environment_linux.yml @@ -43,3 +43,6 @@ dependencies: - pymongo - mpmath - dde + - pyyaml + - textgenrnn + - scikit-learn diff --git a/environment_mac.yml b/environment_mac.yml index af5997fe97..86cff2ef11 100644 --- a/environment_mac.yml +++ b/environment_mac.yml @@ -42,3 +42,6 @@ dependencies: - pymongo - mpmath - dde + - pyyaml + - textgenrnn + - scikit-learn diff --git a/environment_windows.yml b/environment_windows.yml index 662e2c101b..0baf679daa 100644 --- a/environment_windows.yml +++ b/environment_windows.yml @@ -18,7 +18,7 @@ dependencies: - markupsafe - jinja2 - pyparsing - - pydas + - pydas - pydot ==1.2.2 - pydqed - pyrdl @@ -41,3 +41,6 @@ dependencies: - pymongo - mpmath - dde + - pyyaml + - textgenrnn + - scikit-learn diff --git a/examples/arkane/networks/methoxy/input.py b/examples/arkane/explorer/methoxy/input.py similarity index 99% rename from examples/arkane/networks/methoxy/input.py rename to examples/arkane/explorer/methoxy/input.py index 807d9e5158..23f02505e5 100644 --- a/examples/arkane/networks/methoxy/input.py +++ b/examples/arkane/explorer/methoxy/input.py @@ -206,7 +206,7 @@ explorer( source=['methoxy'], - explore_tol=(1e-2,'s^-1'), + explore_tol=0.01, energy_tol=8e1, flux_tol=1e-6, bathGas={'He':1.0}, diff --git a/examples/arkane/explorer/methyl+formaldehyde/input.py b/examples/arkane/explorer/methyl+formaldehyde/input.py new file mode 100644 index 0000000000..6ba801c597 --- /dev/null +++ b/examples/arkane/explorer/methyl+formaldehyde/input.py @@ -0,0 +1,51 @@ +title = 'Addition of CH3 across a double bond in CH2O' + +description = \ +""" +This example illustrates how more complex explorer jobs work. In this case the source channel involves two reactants +and since CH3 can add across the double bond two ways this results in two pressure dependent networks. +""" +database( + thermoLibraries = ['primaryThermoLibrary'], + reactionLibraries = [], + kineticsDepositories = ['training'], + kineticsFamilies = 'default', + kineticsEstimator = 'rate rules', +) + +species( +label='CH3', +structure=SMILES('[CH3]'), +) + +species( +label='CH2O', +structure=SMILES('O=C'), +) + +species( + label = 'N2', + structure = SMILES('N#N'), + molecularWeight = (28.04,"g/mol"), + collisionModel = TransportData(sigma=(3.70,'angstrom'), epsilon=(94.9,'K')), + reactive = False +) + +pressureDependence( + label = 'CH2O+CH3', + Tmin = (300.0,'K'), Tmax = (1200,'K'), Tcount = 7, + Pmin = (1.0,'atm'), Pmax = (10,'atm'), Pcount = 7, + maximumGrainSize = (0.5,'kcal/mol'), + minimumGrainCount = 500, + method = 'modified strong collision', + interpolationModel = ('pdeparrhenius'), + activeKRotor = True, + rmgmode = False, +) + +explorer( + source=['CH3','CH2O'], + explore_tol=1.0e-1, + bathGas={'N2':1.0}, + maximumRadicalElectrons=1, +) diff --git a/examples/arkane/networks/methoxy/README.txt b/examples/arkane/networks/methoxy/README.txt deleted file mode 100644 index 7dc30990c1..0000000000 --- a/examples/arkane/networks/methoxy/README.txt +++ /dev/null @@ -1,6 +0,0 @@ -To run, execute 'run-cantherm' -(if not executable and if you are using linux, use the command: chmod +x run-cantherm) - -Or run like so: -python ../../../../cantherm.py input.py - diff --git a/examples/arkane/networks/methoxy/run-arkane b/examples/arkane/networks/methoxy/run-arkane deleted file mode 100755 index 705720be79..0000000000 --- a/examples/arkane/networks/methoxy/run-arkane +++ /dev/null @@ -1,3 +0,0 @@ -#!/bin/bash - -python ../../../../arkane.py input.py diff --git a/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy.py b/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy.py index 2a63bc969a..c1c8302a00 100644 --- a/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy.py +++ b/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy.py @@ -2,7 +2,6 @@ # encoding: utf-8 bonds = {} -linear = False externalSymmetry = 1 diff --git a/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py b/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py index dbef890685..71d217d19e 100644 --- a/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py +++ b/examples/arkane/reactions/23dimethylpropoxy/dimetpropoxy_betasci.py @@ -2,7 +2,6 @@ # encoding: utf-8 bonds = {} -linear = False externalSymmetry = 1 diff --git a/examples/arkane/reactions/CH3OH+HCO/ch3oh.py b/examples/arkane/reactions/CH3OH+HCO/ch3oh.py index 7a1a88aab0..224fd97c18 100644 --- a/examples/arkane/reactions/CH3OH+HCO/ch3oh.py +++ b/examples/arkane/reactions/CH3OH+HCO/ch3oh.py @@ -7,8 +7,6 @@ 'O-H': 1, } -linear = False - externalSymmetry = 1 spinMultiplicity = 2 diff --git a/examples/arkane/reactions/CH3OH+HCO/hco.py b/examples/arkane/reactions/CH3OH+HCO/hco.py index c211a25885..07ad9ef5af 100644 --- a/examples/arkane/reactions/CH3OH+HCO/hco.py +++ b/examples/arkane/reactions/CH3OH+HCO/hco.py @@ -6,8 +6,6 @@ 'C-H': 1, } -linear = False - externalSymmetry = 1 spinMultiplicity = 2 diff --git a/examples/arkane/reactions/CH3OH+HCO/ts.py b/examples/arkane/reactions/CH3OH+HCO/ts.py index ce02e9b8df..0ebd01f7ca 100644 --- a/examples/arkane/reactions/CH3OH+HCO/ts.py +++ b/examples/arkane/reactions/CH3OH+HCO/ts.py @@ -3,8 +3,6 @@ bonds = {} -linear = False - externalSymmetry = 1 spinMultiplicity = 2 diff --git a/examples/arkane/reactions/H+C2H4=C2H5/input.py b/examples/arkane/reactions/H+C2H4=C2H5/input.py index 74a03a7f5a..0a70b45d90 100644 --- a/examples/arkane/reactions/H+C2H4=C2H5/input.py +++ b/examples/arkane/reactions/H+C2H4=C2H5/input.py @@ -1,14 +1,20 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +# This example also generates YAML files for all species and TS +# A YAML file is generated for species if they're structure is defined and Thermo() is called, +# and for TS if all the respective reactant/s and product/s have structures + modelChemistry = "CBS-QB3" -frequencyScaleFactor = 0.99 useHinderedRotors = False useBondCorrections = True -species('H', '../../species/H/H.py') -species('C2H4', '../../species/C2H4/ethene.py') -species('C2H5', '../../species/C2H5/ethyl.py') +species('H', '../../species/H/H.py', + structure=SMILES('[H]')) +species('C2H4', '../../species/C2H4/ethene.py', + structure=SMILES('C=C')) +species('C2H5', '../../species/C2H5/ethyl.py', + structure=SMILES('[CH2]C')) transitionState('TS', 'TS.py') thermo('H','NASA') @@ -24,8 +30,8 @@ ) statmech('TS') -kinetics( - label = 'H + C2H4 <=> C2H5', +kinetics( + label = 'H + C2H4 <=> C2H5', Tmin = (400,'K'), Tmax = (1200,'K'), Tcount = 6, # this can be changed to any desired temperature range with any number of temperatures Tlist = ([400,500,700,900,1100,1200],'K'), ) diff --git a/examples/arkane/reactions/NH2+N2H3=NH+N2H4/N2H3.yml b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/N2H3.yml new file mode 100644 index 0000000000..7b8f9cf0c3 --- /dev/null +++ b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/N2H3.yml @@ -0,0 +1,105 @@ +RMG_version: 2.3.0 +adjacency_list: | + multiplicity 2 + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 N u1 p1 c0 {1,S} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} +chemkin_thermo_string: | + N2H3 H 3N 2 G 10.000 3000.000 482.03 1 + 2.41877612E+00 1.15304583E-02-6.03111116E-06 1.60517055E-09-1.70742224E-13 2 + 2.63011343E+04 1.09409432E+01 4.04935420E+00-4.41542221E-03 5.11050111E-05 3 + -8.78102520E-08 5.15944610E-11 2.61719923E+04 4.55527633E+00 4 +class: ArkaneSpecies +conformer: + E0: {class: ScalarQuantity, units: kJ/mol, value: 217.602433281484} + class: Conformer + coordinates: + class: ArrayQuantity + units: angstroms + value: + - [0.5910902984, 0.0243759913, -0.0682991965] + - [1.0134870048, 0.9033872879, 0.1930609539] + - [1.1322198042, -0.7941204393, 0.1536837709] + - [-0.7336230404, -0.1512261794, 0.0219669794] + - [-1.1479776154, 0.778684468, -0.022419205199999997] + mass: + class: ArrayQuantity + units: amu + value: [14.00307400443, 1.00782503224, 1.00782503224, 14.00307400443, 1.00782503224] + modes: + - class: IdealGasTranslation + mass: {class: ScalarQuantity, units: amu, value: 31.02963} + quantum: false + - class: NonlinearRotor + inertia: + class: ArrayQuantity + units: amu*angstrom^2 + value: [2.441322245639005, 16.234894303823825, 18.43580926427938] + quantum: false + rotationalConstant: + class: ArrayQuantity + units: cm^-1 + value: [6.905122452991078, 1.0383577951214622, 0.9143959351983145] + symmetry: 2 + - class: HarmonicOscillator + frequencies: + class: ArrayQuantity + units: cm^-1 + value: [503.47849999999994, 689.4954, 1119.8262, 1255.0150999999998, 1451.0812, + 1618.6875, 3380.5761, 3442.6755, 3577.1175] + quantum: true + number: + class: ArrayQuantity + value: [7.0, 1.0, 1.0, 7.0, 1.0] + opticalIsomers: 1 + spinMultiplicity: 2 +datetime: 2019-03-14 19:25 +energy_transfer_model: + T0: {class: ScalarQuantity, units: K, value: 300.0} + alpha0: {class: ScalarQuantity, units: kJ/mol, value: 3.5886} + class: SingleExponentialDown + n: 0.85 +frequency_scale_factor: 0.97 +inchi: InChI=1S/H3N2/c1-2/h1H,2H2 +inchi_key: LURQBQNWDYASPJ-UHFFFAOYSA-N +is_ts: false +label: N2H3 +molecular_weight: {class: ScalarQuantity, units: amu, value: 31.037303539597616} +smiles: N[NH] +thermo: + Cp0: {class: ScalarQuantity, units: J/(mol*K), value: 33.257888} + CpInf: {class: ScalarQuantity, units: J/(mol*K), value: 108.08813599999999} + E0: {class: ScalarQuantity, units: kJ/mol, value: 217.60653059517458} + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASA + polynomials: + polynomial1: + Tmax: {class: ScalarQuantity, units: K, value: 482.02516302447754} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASAPolynomial + coeffs: [4.049354204743122, -0.004415422210133425, 5.1105011063923255e-05, -8.78102520360868e-08, + 5.159446102175159e-11, 26171.992344729693, 4.555276325524066] + polynomial2: + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 482.02516302447754} + class: NASAPolynomial + coeffs: [2.4187761203206475, 0.011530458302680248, -6.031111156572613e-06, 1.6051705518221072e-09, + -1.7074222373390688e-13, 26301.13433371384, 10.940943222617188] +thermo_data: + Cp (cal/mol*K): {1000 K: '18.59', 1500 K: '21.26', 2000 K: '22.78', 2400 K: '23.60', + 300 K: '10.67', 400 K: '12.24', 500 K: '13.64', 600 K: '14.89', 800 K: '16.96'} + H298: 54.62 kcal/mol + S298: 55.45 cal/mol*K +use_bond_corrections: false +use_hindered_rotors: true +xyz: |- + 5 + N2H3 + N 5.910902984e-11 2.43759913e-12 -6.82991965e-12 + H 1.0134870048e-10 9.033872879e-11 1.930609539e-11 + H 1.1322198042e-10 -7.941204393e-11 1.536837709e-11 + N -7.336230404e-11 -1.512261794e-11 2.19669794e-12 + H -1.1479776154e-10 7.78684468e-11 -2.24192052e-12 diff --git a/examples/arkane/reactions/NH2+N2H3=NH+N2H4/N2H4.yml b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/N2H4.yml new file mode 100644 index 0000000000..e37450defc --- /dev/null +++ b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/N2H4.yml @@ -0,0 +1,124 @@ +RMG_version: 2.3.0 +adjacency_list: | + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 N u0 p1 c0 {1,S} {5,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} +chemkin_thermo_string: | + N2H4 H 4N 2 G 10.000 3000.000 518.12 1 + 2.07626136E+00 1.50450280E-02-8.07333094E-06 2.19438723E-09-2.37121857E-13 2 + 1.09263297E+04 1.25803299E+01 4.04389639E+00-3.84784751E-03 5.73417233E-05 3 + -9.57672684E-08 5.36855965E-11 1.07721286E+04 4.86099917E+00 4 +class: ArkaneSpecies +conformer: + E0: {class: ScalarQuantity, units: kJ/mol, value: 89.66936378637556} + class: Conformer + coordinates: + class: ArrayQuantity + units: angstroms + value: + - [0.7033634988, 0.0974820728, -0.073047392] + - [-0.7033634988, -0.0974820728, -0.073047392] + - [1.0539960456, 0.3871635195, 0.8315583036] + - [-1.0539960456, -0.3871635195, 0.8315583036] + - [1.1434808787, -0.7765990298, -0.3202265599] + - [-1.1434808787, 0.7765990298, -0.3202265599] + mass: + class: ArrayQuantity + units: amu + value: [14.00307400443, 14.00307400443, 1.00782503224, 1.00782503224, 1.00782503224, + 1.00782503224] + modes: + - class: IdealGasTranslation + mass: {class: ScalarQuantity, units: amu, value: 32.03746} + quantum: false + - class: NonlinearRotor + inertia: + class: ArrayQuantity + units: amu*angstrom^2 + value: [3.44830480556223, 20.50117361907408, 20.513920517329836] + quantum: false + rotationalConstant: + class: ArrayQuantity + units: cm^-1 + value: [4.8886713918550875, 0.8222762933759231, 0.8217653490032506] + symmetry: 2 + - class: HarmonicOscillator + frequencies: + class: ArrayQuantity + units: cm^-1 + value: [804.702684789345, 944.3708351977593, 1119.46984675033, 1272.463775026473, + 1302.3239030062555, 1630.6811051177392, 1642.2431546205037, 3409.856964259825, + 3418.213837435375, 3510.5084760011173, 3514.9269546169958] + quantum: true + - class: HinderedRotor + fourier: + class: ArrayQuantity + units: kJ/mol + value: + - [0.16222862758185147, -12.202719567707382, -0.5684005641621309, -0.1593956207311421, + 0.48039067463325136] + - [-7.938290746826625, -1.6277540956505094, 3.258060880870518, 0.6270040035271297, + -0.25036265237321] + frequency: 380.0250313439182 + inertia: {class: ScalarQuantity, units: amu*angstrom^2, value: 0.8646202553741763} + quantum: false + rotationalConstant: {class: ScalarQuantity, units: cm^-1, value: 19.49714796590455} + semiclassical: true + symmetry: 1 + number: + class: ArrayQuantity + value: [7.0, 7.0, 1.0, 1.0, 1.0, 1.0] + opticalIsomers: 1 + spinMultiplicity: 1 +datetime: 2019-03-14 19:31 +energy_transfer_model: + T0: {class: ScalarQuantity, units: K, value: 300.0} + alpha0: {class: ScalarQuantity, units: kJ/mol, value: 3.5886} + class: SingleExponentialDown + n: 0.85 +frequency_scale_factor: 0.97 +inchi: InChI=1S/H4N2/c1-2/h1-2H2 +inchi_key: OAKJQQAXSVQMHS-UHFFFAOYSA-N +is_ts: false +label: N2H4 +molecular_weight: {class: ScalarQuantity, units: amu, value: 32.04524366207737} +smiles: NN +thermo: + Cp0: {class: ScalarQuantity, units: J/(mol*K), value: 33.257888} + CpInf: {class: ScalarQuantity, units: J/(mol*K), value: 128.874316} + E0: {class: ScalarQuantity, units: kJ/mol, value: 89.56383542984594} + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASA + polynomials: + polynomial1: + Tmax: {class: ScalarQuantity, units: K, value: 518.1161610086507} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASAPolynomial + coeffs: [4.043896387044359, -0.003847847505293266, 5.734172331592045e-05, -9.576726837706191e-08, + 5.368559651207141e-11, 10772.128561212636, 4.860999168368832] + polynomial2: + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 518.1161610086507} + class: NASAPolynomial + coeffs: [2.0762613566635815, 0.015045027956297745, -8.073330938084796e-06, 2.1943872302302012e-09, + -2.3712185653252193e-13, 10926.329674899871, 12.580329942484507] +thermo_data: + Cp (cal/mol*K): {1000 K: '21.87', 1500 K: '25.21', 2000 K: '27.09', 2400 K: '28.12', + 300 K: '11.72', 400 K: '13.76', 500 K: '15.58', 600 K: '17.17', 800 K: '19.82'} + H298: 24.14 kcal/mol + S298: 56.75 cal/mol*K +use_bond_corrections: false +use_hindered_rotors: true +xyz: |- + 6 + N2H4 + N 7.033634988e-11 9.74820728e-12 -7.3047392e-12 + N -7.033634988e-11 -9.74820728e-12 -7.3047392e-12 + H 1.0539960456e-10 3.871635195e-11 8.315583036e-11 + H -1.0539960456e-10 -3.871635195e-11 8.315583036e-11 + H 1.1434808787e-10 -7.765990298e-11 -3.202265599e-11 + H -1.1434808787e-10 7.765990298e-11 -3.202265599e-11 diff --git a/examples/arkane/reactions/NH2+N2H3=NH+N2H4/NH.yml b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/NH.yml new file mode 100644 index 0000000000..b23c9f2f58 --- /dev/null +++ b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/NH.yml @@ -0,0 +1,93 @@ +RMG_version: 2.3.0 +adjacency_list: | + multiplicity 3 + 1 N u2 p1 c0 {2,S} + 2 H u0 p0 c0 {1,S} +chemkin_thermo_string: | + NH H 1N 1 G 100.000 5000.000 1030.80 1 + 2.91320000E+00 1.04459000E-03-2.66510000E-07 2.82366000E-11-9.08496000E-16 2 + 4.22955000E+04 5.02249000E+00 3.52449000E+00-5.78193000E-07-6.76543000E-07 3 + 1.54227000E-09-6.70991000E-13 4.20990000E+04 1.71287000E+00 4 +class: ArkaneSpecies +conformer: + E0: {class: ScalarQuantity, units: kJ/mol, value: 350.04200000000003} + class: Conformer + coordinates: + class: ArrayQuantity + units: angstroms + value: + - [0.0, 0.0, 0.1296667233] + - [0.0, 0.0, -0.9076670631] + mass: + class: ArrayQuantity + units: amu + value: [14.00307400443, 1.00782503224] + modes: + - class: IdealGasTranslation + mass: {class: ScalarQuantity, units: amu, value: 15.010900000000001} + quantum: false + - class: LinearRotor + inertia: {class: ScalarQuantity, units: amu*angstrom^2, value: 1.011675837927761} + quantum: false + rotationalConstant: {class: ScalarQuantity, units: cm^-1, value: 16.66307370538607} + symmetry: 1 + - class: HarmonicOscillator + frequencies: + class: ArrayQuantity + units: cm^-1 + value: [3226.9669] + quantum: true + number: + class: ArrayQuantity + value: [7.0, 1.0] + opticalIsomers: 1 + spinMultiplicity: 3 +datetime: 2019-03-14 19:32 +energy_transfer_model: + T0: {class: ScalarQuantity, units: K, value: 300.0} + alpha0: {class: ScalarQuantity, units: kJ/mol, value: 3.5886} + class: SingleExponentialDown + n: 0.85 +frequency_scale_factor: 0.97 +inchi: InChI=1S/HN/h1H +inchi_key: PDCKRJPYJMCOFO-UHFFFAOYSA-N +is_ts: false +label: NH +molecular_weight: {class: ScalarQuantity, units: amu, value: 15.014681708558934} +smiles: '[NH]' +thermo: + Cp0: {class: ScalarQuantity, units: J/(mol*K), value: 29.100652} + CpInf: {class: ScalarQuantity, units: J/(mol*K), value: 37.415124} + E0: {class: ScalarQuantity, units: kJ/mol, value: 350.04200000000003} + Tmax: {class: ScalarQuantity, units: K, value: 5000.0} + Tmin: {class: ScalarQuantity, units: K, value: 100.0} + class: NASA + polynomials: + polynomial1: + Tmax: {class: ScalarQuantity, units: K, value: 1030.8} + Tmin: {class: ScalarQuantity, units: K, value: 100.0} + class: NASAPolynomial + coeffs: [3.52449, -5.78193e-07, -6.76543e-07, 1.54227e-09, -6.70991e-13, 42099.0, + 1.71287] + polynomial2: + Tmax: {class: ScalarQuantity, units: K, value: 5000.0} + Tmin: {class: ScalarQuantity, units: K, value: 1030.8} + class: NASAPolynomial + coeffs: [2.9132, 0.00104459, -2.6651e-07, 2.82366e-11, -9.08496e-16, 42295.5, + 5.02249] +thermo_data: + Cp (cal/mol*K): {1000 K: '7.39', 1500 K: '7.89', 2000 K: '8.25', 2400 K: '8.43', + 300 K: '6.95', 400 K: '6.95', 500 K: '6.96', 600 K: '7.01', 800 K: '7.17'} + H298: 85.74 kcal/mol + S298: 43.27 cal/mol*K +transport_data: + class: TransportData + epsilon: {class: ScalarQuantity, units: J/mol, value: 665.16} + sigma: {class: ScalarQuantity, units: angstrom, value: 2.6499999999999995} +use_bond_corrections: false +use_hindered_rotors: true +xyz: |- + 2 + NH + N 0.0 0.0 1.296667233e-11 + H 0.0 0.0 -9.076670631e-11 diff --git a/examples/arkane/reactions/NH2+N2H3=NH+N2H4/NH2.yml b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/NH2.yml new file mode 100644 index 0000000000..4aef6f151f --- /dev/null +++ b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/NH2.yml @@ -0,0 +1,98 @@ +RMG_version: 2.3.0 +adjacency_list: | + multiplicity 2 + 1 N u1 p1 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} +chemkin_thermo_string: | + NH2 H 2N 1 G 10.000 3000.000 778.28 1 + 3.25017643E+00 1.94032317E-03 1.13406469E-07-2.70139791E-10 4.68077802E-14 2 + 2.14812786E+04 4.36791930E+00 4.00636701E+00-3.22127712E-04 1.34384590E-06 3 + 1.35706359E-09-1.33714496E-12 2.13143884E+04 5.93306137E-01 4 +class: ArkaneSpecies +conformer: + E0: {class: ScalarQuantity, units: kJ/mol, value: 177.21601036014195} + class: Conformer + coordinates: + class: ArrayQuantity + units: angstroms + value: + - [0.0, 0.0, 0.1409929927] + - [-0.8042685605, 0.0, -0.4934754744] + - [0.8042685605, 0.0, -0.4934754744] + mass: + class: ArrayQuantity + units: amu + value: [14.00307400443, 1.00782503224, 1.00782503224] + modes: + - class: IdealGasTranslation + mass: {class: ScalarQuantity, units: amu, value: 16.01873} + quantum: false + - class: NonlinearRotor + inertia: + class: ArrayQuantity + units: amu*angstrom^2 + value: [0.7093038417154423, 1.3038267931397467, 2.013130634855189] + quantum: false + rotationalConstant: + class: ArrayQuantity + units: cm^-1 + value: [23.76644261869291, 12.929347012998267, 8.373837624581734] + symmetry: 2 + - class: HarmonicOscillator + frequencies: + class: ArrayQuantity + units: cm^-1 + value: [1474.303, 3315.4502999999995, 3405.0782999999997] + quantum: true + number: + class: ArrayQuantity + value: [7.0, 1.0, 1.0] + opticalIsomers: 1 + spinMultiplicity: 2 +datetime: 2019-03-14 19:38 +energy_transfer_model: + T0: {class: ScalarQuantity, units: K, value: 300.0} + alpha0: {class: ScalarQuantity, units: kJ/mol, value: 3.5886} + class: SingleExponentialDown + n: 0.85 +frequency_scale_factor: 0.97 +inchi: InChI=1S/H2N/h1H2 +inchi_key: MDFFNEOEWAXZRQ-UHFFFAOYSA-N +is_ts: false +label: NH2 +molecular_weight: {class: ScalarQuantity, units: amu, value: 16.022621831038684} +smiles: '[NH2]' +thermo: + Cp0: {class: ScalarQuantity, units: J/(mol*K), value: 33.257888} + CpInf: {class: ScalarQuantity, units: J/(mol*K), value: 58.201304} + E0: {class: ScalarQuantity, units: kJ/mol, value: 177.22030176019808} + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASA + polynomials: + polynomial1: + Tmax: {class: ScalarQuantity, units: K, value: 778.2767498531364} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASAPolynomial + coeffs: [4.006367014277517, -0.00032212771245316836, 1.3438459045034468e-06, + 1.3570635908847209e-09, -1.3371449616397034e-12, 21314.388368821168, 0.5933061367830083] + polynomial2: + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 778.2767498531364} + class: NASAPolynomial + coeffs: [3.2501764307317664, 0.0019403231682141038, 1.134064685200783e-07, -2.70139790841264e-10, + 4.680778022613316e-14, 21481.278600923553, 4.367919300555658] +thermo_data: + Cp (cal/mol*K): {1000 K: '10.10', 1500 K: '11.41', 2000 K: '12.27', 2400 K: '12.68', + 300 K: '8.06', 400 K: '8.24', 500 K: '8.48', 600 K: '8.78', 800 K: '9.45'} + H298: 44.73 kcal/mol + S298: 46.48 cal/mol*K +use_bond_corrections: false +use_hindered_rotors: true +xyz: |- + 3 + NH2 + N 0.0 0.0 1.409929927e-11 + H -8.042685605e-11 0.0 -4.934754744e-11 + H 8.042685605e-11 0.0 -4.934754744e-11 diff --git a/examples/arkane/reactions/NH2+N2H3=NH+N2H4/TS1.yml b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/TS1.yml new file mode 100644 index 0000000000..bc4fb0af40 --- /dev/null +++ b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/TS1.yml @@ -0,0 +1,95 @@ +RMG_version: 2.3.0 +class: ArkaneSpecies +conformer: + E0: {class: ScalarQuantity, units: kJ/mol, value: 482.108034193436} + class: Conformer + coordinates: + class: ArrayQuantity + units: angstroms + value: + - [-0.4465194713, 0.6830090994, -0.09326182169999998] + - [-0.45738259979999996, 1.1483344874, 0.8104886822999999] + - [0.6773598975, 0.3820642106, -0.21970002899999996] + - [-1.223901238, -0.4695695875, -0.006989120299999999] + - [-1.8039356973, -0.5112019151, 0.8166872835] + - [-1.7837217777, -0.5685801608, -0.8405154279] + - [1.9039017234999998, -0.1568337145, -0.0766247796] + - [1.7333130781, -0.8468572037999998, 0.6711695415] + mass: + class: ArrayQuantity + units: amu + value: [14.00307400443, 1.00782503224, 1.00782503224, 14.00307400443, 1.00782503224, + 1.00782503224, 14.00307400443, 1.00782503224] + modes: + - class: IdealGasTranslation + mass: {class: ScalarQuantity, units: amu, value: 47.04836} + quantum: false + - class: NonlinearRotor + inertia: + class: ArrayQuantity + units: amu*angstrom^2 + value: [15.465412333040666, 87.36936606143524, 97.42267557852503] + quantum: false + rotationalConstant: + class: ArrayQuantity + units: cm^-1 + value: [1.0900213127414304, 0.19294667929139792, 0.17303598934480954] + symmetry: 1 + - class: HarmonicOscillator + frequencies: + class: ArrayQuantity + units: cm^-1 + value: [24.5119, 158.789, 236.8061, 449.62409999999994, 640.2776, 726.2002, + 819.0098, 1128.6337999999998, 1140.1768, 1322.5077, 1399.9234, 1510.9981, + 1617.3974, 3279.3372, 3414.8074, 3454.267, 3552.0914999999995] + quantum: true + number: + class: ArrayQuantity + value: [7.0, 1.0, 1.0, 7.0, 1.0, 1.0, 7.0, 1.0] + opticalIsomers: 2 + spinMultiplicity: 3 +datetime: 2019-03-14 19:39 +imaginary_frequency: {class: ScalarQuantity, units: cm^-1, value: -1843.0291} +is_ts: true +label: TS1 +products: +- adjacency_list: | + multiplicity 3 + 1 N u2 p1 c0 {2,S} + 2 H u0 p0 c0 {1,S} + label: NH +- adjacency_list: | + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 N u0 p1 c0 {1,S} {5,S} {6,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + 6 H u0 p0 c0 {2,S} + label: N2H4 +reactants: +- adjacency_list: | + multiplicity 2 + 1 N u1 p1 c0 {2,S} {3,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + label: NH2 +- adjacency_list: | + multiplicity 2 + 1 N u0 p1 c0 {2,S} {3,S} {4,S} + 2 N u1 p1 c0 {1,S} {5,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {2,S} + label: N2H3 +reaction_label: NH2 + N2H3 = NH + N2H4 +xyz: |- + 8 + TS1 + N -4.465194713e-11 6.830090994e-11 -9.32618217e-12 + H -4.573825998e-11 1.1483344874e-10 8.104886823e-11 + H 6.773598975e-11 3.820642106e-11 -2.19700029e-11 + N -1.223901238e-10 -4.695695875e-11 -6.9891203e-13 + H -1.8039356973e-10 -5.112019151e-11 8.166872835e-11 + H -1.7837217777e-10 -5.685801608e-11 -8.405154279e-11 + N 1.9039017235e-10 -1.568337145e-11 -7.66247796e-12 + H 1.7333130781e-10 -8.468572038e-11 6.711695415e-11 diff --git a/examples/arkane/reactions/NH2+N2H3=NH+N2H4/input.py b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/input.py new file mode 100644 index 0000000000..60a0ee49c4 --- /dev/null +++ b/examples/arkane/reactions/NH2+N2H3=NH+N2H4/input.py @@ -0,0 +1,32 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +title = 'NH2 + N2H3 = NH + N2H4' +description = """ +This examples shows how to use species (and TS) YAML files to run Arkane +""" + +modelChemistry = "CCSD(T)-F12/aug-cc-pVTZ" + +useHinderedRotors = True +useBondCorrections = False +frequencyScaleFactor = 0.978 + +species('NH', 'NH.yml') +species('NH2','NH2.yml') +species('N2H3','N2H3.yml') +species('N2H4','N2H4.yml') +transitionState('TS1','TS1.yml') + +reaction( + label = 'NH2 + N2H3 = NH + N2H4', + reactants = ['NH2','N2H3'], + products = ['NH','N2H4'], + transitionState = 'TS1', + tunneling = 'Eckart', +) + +kinetics( +label = 'NH2 + N2H3 = NH + N2H4', +Tmin = (500,'K'), Tmax = (3000,'K'), Tcount = 30, +) diff --git a/examples/arkane/species/Benzyl/benzyl.py b/examples/arkane/species/Benzyl/benzyl.py index 4c87611059..09495aaefc 100755 --- a/examples/arkane/species/Benzyl/benzyl.py +++ b/examples/arkane/species/Benzyl/benzyl.py @@ -7,8 +7,6 @@ 'C-H': 7, } -linear = False - externalSymmetry = 2 spinMultiplicity = 2 @@ -23,6 +21,4 @@ frequencies = Log('BenzylFreq.log') -rotors = [ - HinderedRotor(scanLog=Log('BenzylRot1.log'), pivots=[12,4], top=[12,13,14], symmetry=2, fit='best'), - ] +rotors = [HinderedRotor(scanLog=Log('BenzylRot1.log'), pivots=[12,4], top=[12,13,14])] diff --git a/examples/arkane/species/C2H4/ethene.py b/examples/arkane/species/C2H4/ethene.py index 7d24494137..066bb54a1a 100644 --- a/examples/arkane/species/C2H4/ethene.py +++ b/examples/arkane/species/C2H4/ethene.py @@ -6,8 +6,6 @@ 'C-H': 4, } -linear = False - externalSymmetry = 4 spinMultiplicity = 1 diff --git a/examples/arkane/species/C2H4/input.py b/examples/arkane/species/C2H4/input.py index 0f09f93852..73648a326b 100644 --- a/examples/arkane/species/C2H4/input.py +++ b/examples/arkane/species/C2H4/input.py @@ -5,7 +5,7 @@ useHinderedRotors = True useBondCorrections = False -species('C2H4', 'ethene.py') +species('C2H4', 'ethene.py', + structure=SMILES('C=C')) -statmech('C2H4') thermo('C2H4', 'NASA') diff --git a/examples/arkane/species/C2H5/ethyl.py b/examples/arkane/species/C2H5/ethyl.py index cad5a79fa8..5194b7e223 100644 --- a/examples/arkane/species/C2H5/ethyl.py +++ b/examples/arkane/species/C2H5/ethyl.py @@ -6,8 +6,6 @@ 'C-H': 5, } -linear = False - externalSymmetry = 1 spinMultiplicity = 2 @@ -19,14 +17,15 @@ 'Klip_2': -78.98344186, } -geometry = Log('ethyl_cbsqb3.log') +geometry = Log('ethyl_b3lyp.log') -frequencies = Log('ethyl_cbsqb3.log') +frequencies = Log('ethyl_b3lyp.log') """pivot are the two atoms that are attached to the rotor top contains the atoms that are being rotated including one of the atoms from pivots symmetry is the symmetry number of the scan -fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier'""" -rotors = [ - HinderedRotor(scanLog=Log('ethyl_scan_72.log'), pivots=[1,2], top=[1,3,4], symmetry=6, fit='best') -] +fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier' +Principally, the rotor symmetry can be automatically determined by Arkane, but could also be given by the user +(then the user's input overrides Arkane's determination): +rotors = [HinderedRotor(scanLog=Log('ethyl_scan_72.log'), pivots=[1,2], top=[1,3,4], symmetry=6, fit='best')]""" +rotors = [HinderedRotor(scanLog=Log('ethyl_scan_72.log'), pivots=[1,2], top=[1,3,4])] diff --git a/examples/arkane/species/C2H5/input.py b/examples/arkane/species/C2H5/input.py index 5de65faac4..2686bda120 100644 --- a/examples/arkane/species/C2H5/input.py +++ b/examples/arkane/species/C2H5/input.py @@ -7,5 +7,4 @@ species('C2H5', 'ethyl.py') -statmech('C2H5') thermo('C2H5', 'Wilhoit') diff --git a/examples/arkane/species/C2H6/C2H6.py b/examples/arkane/species/C2H6/C2H6.py index 73ce8aae86..e12c17bfa3 100644 --- a/examples/arkane/species/C2H6/C2H6.py +++ b/examples/arkane/species/C2H6/C2H6.py @@ -28,7 +28,8 @@ """pivot are the two atoms that are attached to the rotor top contains the atoms that are being rotated including one of the atoms from pivots symmetry is the symmetry number of the scan -fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier'""" -rotors = [ - HinderedRotor(scanLog=Log('ethane_scan_1.log'), pivots=[1,5], top=[1,2,3,4], symmetry=3, fit='best'), -] +fit is fit of the scan data. It defaults to 'best', but can also be assigned as 'cosine' or 'fourier' +Principally, the rotor symmetry can be automatically determined by Arkane, but could also be given by the user +(then the user's input overrides Arkane's determination): +rotors = [HinderedRotor(scanLog=Log('ethane_scan_1.log'), pivots=[1,5], top=[1,2,3,4], symmetry=3, fit='best')]""" +rotors = [HinderedRotor(scanLog=Log('ethane_scan_1.log'), pivots=[1,5], top=[1,2,3,4], fit='best')] diff --git a/examples/arkane/species/C2H6/input.py b/examples/arkane/species/C2H6/input.py index 25deca4693..b48c807302 100644 --- a/examples/arkane/species/C2H6/input.py +++ b/examples/arkane/species/C2H6/input.py @@ -1,11 +1,18 @@ #!/usr/bin/env python # encoding: utf-8 +""" +This input file generates a .yml file in the ArkaneSpecies folder +(If a `thermo()` function exists and the species `structure` is specified, +a respective .yml file is automatically generated) +""" + modelChemistry = "CBS-QB3" useHinderedRotors = True useBondCorrections = False +author = 'I.B. Modeling' -species('C2H6', 'C2H6.py') +species('C2H6', 'C2H6.py', + structure=SMILES('CC')) -statmech('C2H6') thermo('C2H6', 'NASA') diff --git a/examples/arkane/species/C2H6_from_yaml/C2H6.yml b/examples/arkane/species/C2H6_from_yaml/C2H6.yml new file mode 100644 index 0000000000..a487994526 --- /dev/null +++ b/examples/arkane/species/C2H6_from_yaml/C2H6.yml @@ -0,0 +1,126 @@ +RMG_version: 2.3.0 +adjacency_list: | + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + 3 H u0 p0 c0 {1,S} + 4 H u0 p0 c0 {1,S} + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {2,S} + 7 H u0 p0 c0 {2,S} + 8 H u0 p0 c0 {2,S} +author: I.B. Modeling +chemkin_thermo_string: | + C2H6 H 6C 2 G 10.000 3000.000 650.75 1 + -3.07955238E-01 2.45265786E-02-1.24126639E-05 3.07709642E-09-3.01448276E-13 2 + -1.06954638E+04 2.26275649E+01 4.03054858E+00-2.14149353E-03 4.90589370E-05 3 + -5.98988799E-08 2.38924897E-11-1.12601125E+04 3.56080023E+00 4 +class: ArkaneSpecies +conformer: + E0: {class: ScalarQuantity, units: kJ/mol, value: -93.62123301113816} + class: Conformer + coordinates: + class: ArrayQuantity + units: angstroms + value: + - [0.000754, 0.001193, 0.000552] + - [0.00074, 0.001171, 1.094138] + - [1.043766, 0.001171, -0.32820199999999994] + - [-0.447603, 0.9428949999999999, -0.328253] + - [-0.760142, -1.203896, -0.557483] + - [-0.760128, -1.203874, -1.6510689999999997] + - [-0.311785, -2.145598, -0.228678] + - [-1.8031539999999997, -1.203874, -0.22872899999999996] + mass: + class: ArrayQuantity + units: amu + value: [12.000000000000002, 1.00782503224, 1.00782503224, 1.00782503224, 12.000000000000002, + 1.00782503224, 1.00782503224, 1.00782503224] + modes: + - class: IdealGasTranslation + mass: {class: ScalarQuantity, units: amu, value: 30.04695} + quantum: false + - class: NonlinearRotor + inertia: + class: ArrayQuantity + units: amu*angstrom^2 + value: [6.270708119932641, 25.383187266376552, 25.383302007628593] + quantum: false + rotationalConstant: + class: ArrayQuantity + units: cm^-1 + value: [2.6883134617226574, 0.6641257804404529, 0.6641227783635939] + symmetry: 6 + - class: HarmonicOscillator + frequencies: + class: ArrayQuantity + units: cm^-1 + value: [818.9171843883556, 819.4796692316016, 987.0988175534343, 1206.808923244572, + 1207.057986037514, 1395.998196494915, 1411.35092097768, 1489.7775448627638, + 1489.974610347119, 1492.4948979987632, 1492.6606309470462, 2995.3597074739528, + 2996.062357040249, 3040.8343099905774, 3040.999590821795, 3065.8572777214767, + 3066.0229860229088] + quantum: true + - barrier: {class: ScalarQuantity, units: kJ/mol, value: 11.271733995399375} + class: HinderedRotor + frequency: 301.9762155284581 + inertia: {class: ScalarQuantity, units: amu*angstrom^2, value: 1.5676771438327364} + quantum: false + rotationalConstant: {class: ScalarQuantity, units: cm^-1, value: 10.753253065955985} + semiclassical: true + symmetry: 3 + number: + class: ArrayQuantity + value: [6.0, 1.0, 1.0, 1.0, 6.0, 1.0, 1.0, 1.0] + opticalIsomers: 1 + spinMultiplicity: 1 +datetime: 2019-03-14 19:41 +energy_transfer_model: + T0: {class: ScalarQuantity, units: K, value: 300.0} + alpha0: {class: ScalarQuantity, units: kJ/mol, value: 3.5886} + class: SingleExponentialDown + n: 0.85 +frequency_scale_factor: 0.99 +inchi: InChI=1S/C2H6/c1-2/h1-2H3 +inchi_key: OTMSDBZUPAUEDD-UHFFFAOYSA-N +is_ts: false +label: C2H6 +molecular_weight: {class: ScalarQuantity, units: amu, value: 30.06904288439213} +smiles: CC +thermo: + Cp0: {class: ScalarQuantity, units: J/(mol*K), value: 33.257888} + CpInf: {class: ScalarQuantity, units: J/(mol*K), value: 178.76114800000002} + E0: {class: ScalarQuantity, units: kJ/mol, value: -93.61605653117894} + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASA + polynomials: + polynomial1: + Tmax: {class: ScalarQuantity, units: K, value: 650.7459550802785} + Tmin: {class: ScalarQuantity, units: K, value: 10.0} + class: NASAPolynomial + coeffs: [4.030548584805702, -0.0021414935306286226, 4.905893700989926e-05, -5.989887991833683e-08, + 2.389248966826902e-11, -11260.112483833142, 3.560800228639454] + polynomial2: + Tmax: {class: ScalarQuantity, units: K, value: 3000.0} + Tmin: {class: ScalarQuantity, units: K, value: 650.7459550802785} + class: NASAPolynomial + coeffs: [-0.30795523835705524, 0.024526578551662518, -1.2412663932854692e-05, + 3.077096424536947e-09, -3.014482760995944e-13, -10695.46377988354, 22.62756488263164] +thermo_data: + Cp (cal/mol*K): {1000 K: '28.98', 1500 K: '34.60', 2000 K: '37.53', 2400 K: '38.94', + 300 K: '12.68', 400 K: '15.50', 500 K: '18.34', 600 K: '21.00', 800 K: '25.48'} + H298: -19.53 kcal/mol + S298: 54.81 cal/mol*K +use_bond_corrections: false +use_hindered_rotors: true +xyz: |- + 8 + C2H6 + C 7.54e-14 1.193e-13 5.52e-14 + H 7.4e-14 1.171e-13 1.094138e-10 + H 1.043766e-10 1.171e-13 -3.28202e-11 + H -4.47603e-11 9.42895e-11 -3.28253e-11 + C -7.60142e-11 -1.203896e-10 -5.57483e-11 + H -7.60128e-11 -1.203874e-10 -1.651069e-10 + H -3.11785e-11 -2.145598e-10 -2.28678e-11 + H -1.803154e-10 -1.203874e-10 -2.28729e-11 diff --git a/examples/arkane/species/C2H6_from_yaml/input.py b/examples/arkane/species/C2H6_from_yaml/input.py new file mode 100644 index 0000000000..d2df48f6fa --- /dev/null +++ b/examples/arkane/species/C2H6_from_yaml/input.py @@ -0,0 +1,15 @@ +#!/usr/bin/env python +# encoding: utf-8 + +""" +This example loads all species data from the C2H6.yml file in this folder. +The C2H4 and C2H6 examples demonstare how to generate such .yml files. +""" + +modelChemistry = "CBS-QB3" +useHinderedRotors = True +useBondCorrections = False + +species('C2H6', 'C2H6.yml') + +thermo('C2H6', 'NASA') diff --git a/examples/arkane/species/H/H.py b/examples/arkane/species/H/H.py index f0de02fcd6..99651350cd 100644 --- a/examples/arkane/species/H/H.py +++ b/examples/arkane/species/H/H.py @@ -3,8 +3,6 @@ bonds = {} -linear = False - externalSymmetry = 1 spinMultiplicity = 2 diff --git a/examples/arkane/species/N4H6/N4H6/N4H6.py b/examples/arkane/species/N4H6/N4H6/N4H6.py new file mode 100755 index 0000000000..143eecba82 --- /dev/null +++ b/examples/arkane/species/N4H6/N4H6/N4H6.py @@ -0,0 +1,16 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +bonds = {'N-N': 3, 'N-H': 6} + +externalSymmetry = 2 + +spinMultiplicity = 1 + +opticalIsomers = 2 + +energy = {'CCSD(T)-F12/cc-pVTZ-f12': Log('sp.out')} + +geometry = Log('freq.log') + +frequencies = Log('freq.log') diff --git a/examples/arkane/species/N4H6/N4H6/freq.log b/examples/arkane/species/N4H6/N4H6/freq.log new file mode 100644 index 0000000000..17ac117b51 --- /dev/null +++ b/examples/arkane/species/N4H6/N4H6/freq.log @@ -0,0 +1,1283 @@ + Entering Gaussian System, Link 0=g16 + Input=input.gjf + Output=input.log + Initial command: + /opt/g16/l1.exe "/scratch/{alongd}/{N4H6_freq}/Gau-6491.inp" -scrdir="/scratch/{alongd}/{N4H6_freq}/" + Entering Link 1 = /opt/g16/l1.exe PID= 6493. + + Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision B.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. + + ****************************************** + Gaussian 16: EM64L-G16RevB.01 20-Dec-2017 + 1-Jun-2019 + ****************************************** + %mem=2500mb + %nproc=48 + Will use up to 48 processors via shared memory. + ------------------------------------------- + #P freq B3LYP/6-311+G(3df,2p) iop(2/9=2000) + ------------------------------------------- + 1/10=4,30=1,38=1/1,3; + 2/9=2000,12=2,17=6,18=5,40=1/2; + 3/5=4,6=6,7=216,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; + 4//1; + 5/5=2,38=5,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Leave Link 1 at Sat Jun 1 20:45:01 2019, MaxMem= 327680000 cpu: 5.3 elap: 0.2 + (Enter /opt/g16/l101.exe) + --------- + N4H6 freq + --------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N 1.35996 -0.53723 -0.18446 + H 2.33958 -0.30093 -0.28991 + H 1.27137 -1.27116 0.51544 + N 0.66984 0.65956 0.21755 + H 0.61618 0.71576 1.23168 + N -0.66984 0.65956 -0.21755 + H -0.61618 0.71576 -1.23168 + N -1.35997 -0.53723 0.18446 + H -2.33959 -0.30093 0.2899 + H -1.27137 -1.27116 -0.51544 + + ITRead= 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 14 1 1 14 1 14 1 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 2 1 2 1 2 1 1 + AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 0.4037610 2.7928460 0.4037610 2.7928460 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 7.0000000 1.0000000 7.0000000 1.0000000 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Sat Jun 1 20:45:01 2019, MaxMem= 327680000 cpu: 14.1 elap: 0.3 + (Enter /opt/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Jun 1 20:45:01 2019, MaxMem= 327680000 cpu: 1.3 elap: 0.0 + (Enter /opt/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.359965 -0.537228 -0.184462 + 2 1 0 2.339584 -0.300930 -0.289911 + 3 1 0 1.271374 -1.271160 0.515440 + 4 7 0 0.669838 0.659561 0.217548 + 5 1 0 0.616180 0.715758 1.231681 + 6 7 0 -0.669836 0.659561 -0.217548 + 7 1 0 -0.616179 0.715757 -1.231682 + 8 7 0 -1.359967 -0.537227 0.184463 + 9 1 0 -2.339586 -0.300928 0.289904 + 10 1 0 -1.271374 -1.271158 -0.515440 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 H 1.013218 0.000000 + 3 H 1.018021 1.652577 0.000000 + 4 N 1.438816 1.992011 2.044081 0.000000 + 5 H 2.031908 2.513765 2.211362 1.017105 0.000000 + 6 N 2.356585 3.159808 2.834299 1.408558 1.938365 + 7 H 2.563550 3.264524 3.250097 1.938367 2.754427 + 8 N 2.744838 3.737318 2.751756 2.356587 2.563551 + 9 H 3.737317 4.714957 3.745831 3.159811 3.264529 + 10 H 2.751753 3.745828 2.743771 2.834299 3.250096 + 6 7 8 9 10 + 6 N 0.000000 + 7 H 1.017106 0.000000 + 8 N 1.438817 2.031909 0.000000 + 9 H 1.992012 2.513763 1.013217 0.000000 + 10 H 2.044080 2.211360 1.018021 1.652574 0.000000 + Stoichiometry H6N4 + Framework group C1[X(H6N4)] + Deg. of freedom 24 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 1.359965 0.537228 0.184462 + 2 1 0 2.339584 0.300930 0.289911 + 3 1 0 1.271374 1.271160 -0.515440 + 4 7 0 0.669838 -0.659561 -0.217548 + 5 1 0 0.616180 -0.715758 -1.231681 + 6 7 0 -0.669836 -0.659561 0.217548 + 7 1 0 -0.616179 -0.715757 1.231682 + 8 7 0 -1.359967 0.537227 -0.184463 + 9 1 0 -2.339586 0.300928 -0.289904 + 10 1 0 -1.271374 1.271158 0.515440 + --------------------------------------------------------------------- + Rotational constants (GHZ): 16.4597974 5.9135684 4.8528509 + Leave Link 202 at Sat Jun 1 20:45:01 2019, MaxMem= 327680000 cpu: 4.6 elap: 0.1 + (Enter /opt/g16/l301.exe) + Standard basis: 6-311+G(3df,2p) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 234 symmetry adapted cartesian basis functions of A symmetry. + There are 210 symmetry adapted basis functions of A symmetry. + 210 basis functions, 298 primitive gaussians, 234 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 138.0818153093 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Sat Jun 1 20:45:01 2019, MaxMem= 327680000 cpu: 4.7 elap: 0.1 + (Enter /opt/g16/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + PrsmSu: requested number of processors reduced to: 42 ShMem 1 Linda. + NBasis= 210 RedAO= T EigKep= 1.05D-04 NBF= 210 + NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 234 234 234 234 234 MxSgAt= 10 MxSgA2= 10. + Leave Link 302 at Sat Jun 1 20:45:02 2019, MaxMem= 327680000 cpu: 22.3 elap: 0.5 + (Enter /opt/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sat Jun 1 20:45:02 2019, MaxMem= 327680000 cpu: 2.9 elap: 0.1 + (Enter /opt/g16/l401.exe) + ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -222.589781760288 + JPrj=0 DoOrth=F DoCkMO=F. + Leave Link 401 at Sat Jun 1 20:45:03 2019, MaxMem= 327680000 cpu: 34.9 elap: 0.8 + (Enter /opt/g16/l502.exe) + Keep R1 ints in memory in canonical form, NReq=296475692. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + CoulSu: requested number of processors reduced to: 41 ShMem 1 Linda. + Two-electron integral symmetry not used. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 327680000 LenX= 82124030 LenY= 82068833 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -222.507064838580 + DIIS: error= 2.03D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -222.507064838580 IErMin= 1 ErrMin= 2.03D-02 + ErrMax= 2.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-01 BMatP= 1.41D-01 + IDIUse=3 WtCom= 7.97D-01 WtEn= 2.03D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.93D-03 MaxDP=9.43D-02 OVMax= 1.84D-01 + + Cycle 2 Pass 0 IDiag 1: + E= -222.543147793379 Delta-E= -0.036082954799 Rises=F Damp=T + DIIS: error= 6.88D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -222.543147793379 IErMin= 2 ErrMin= 6.88D-03 + ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 1.41D-01 + IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02 + Coeff-Com: 0.115D+00 0.885D+00 + Coeff-En: 0.267D+00 0.733D+00 + Coeff: 0.126D+00 0.874D+00 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=1.12D-03 MaxDP=4.80D-02 DE=-3.61D-02 OVMax= 1.19D-01 + + Cycle 3 Pass 0 IDiag 1: + E= -222.606313516456 Delta-E= -0.063165723077 Rises=F Damp=F + DIIS: error= 4.33D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -222.606313516456 IErMin= 3 ErrMin= 4.33D-03 + ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-03 BMatP= 1.25D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 + Coeff-Com: -0.294D-01 0.350D+00 0.680D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.282D-01 0.334D+00 0.694D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=3.50D-04 MaxDP=8.95D-03 DE=-6.32D-02 OVMax= 1.42D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -222.609489241440 Delta-E= -0.003175724984 Rises=F Damp=F + DIIS: error= 1.58D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -222.609489241440 IErMin= 4 ErrMin= 1.58D-03 + ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-04 BMatP= 4.39D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 + Coeff-Com: -0.185D-01 0.897D-01 0.299D+00 0.630D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.182D-01 0.883D-01 0.294D+00 0.636D+00 + Gap= 0.261 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=2.98D-03 DE=-3.18D-03 OVMax= 6.26D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -222.609729209793 Delta-E= -0.000239968353 Rises=F Damp=F + DIIS: error= 6.91D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -222.609729209793 IErMin= 5 ErrMin= 6.91D-04 + ErrMax= 6.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 3.98D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 + Coeff-Com: -0.827D-02 0.182D-01 0.107D+00 0.386D+00 0.497D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.198D+00 0.802D+00 + Coeff: -0.821D-02 0.181D-01 0.106D+00 0.385D+00 0.499D+00 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=4.19D-05 MaxDP=1.12D-03 DE=-2.40D-04 OVMax= 2.11D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -222.609810926559 Delta-E= -0.000081716766 Rises=F Damp=F + DIIS: error= 5.07D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -222.609810926559 IErMin= 6 ErrMin= 5.07D-05 + ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-07 BMatP= 1.01D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D-02 0.220D-02 0.224D-01 0.961D-01 0.144D+00 0.736D+00 + Coeff: -0.155D-02 0.220D-02 0.224D-01 0.961D-01 0.144D+00 0.736D+00 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=5.06D-06 MaxDP=1.35D-04 DE=-8.17D-05 OVMax= 1.76D-04 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -222.609821160529 Delta-E= -0.000010233970 Rises=F Damp=F + DIIS: error= 9.53D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -222.609821160529 IErMin= 1 ErrMin= 9.53D-06 + ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 1.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=5.06D-06 MaxDP=1.35D-04 DE=-1.02D-05 OVMax= 5.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -222.609821167897 Delta-E= -0.000000007368 Rises=F Damp=F + DIIS: error= 8.01D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -222.609821167897 IErMin= 2 ErrMin= 8.01D-06 + ErrMax= 8.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.443D+00 0.557D+00 + Coeff: 0.443D+00 0.557D+00 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=7.52D-07 MaxDP=1.46D-05 DE=-7.37D-09 OVMax= 2.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -222.609821177415 Delta-E= -0.000000009518 Rises=F Damp=F + DIIS: error= 2.48D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -222.609821177415 IErMin= 3 ErrMin= 2.48D-06 + ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D+00 0.257D+00 0.625D+00 + Coeff: 0.118D+00 0.257D+00 0.625D+00 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=2.09D-07 MaxDP=3.95D-06 DE=-9.52D-09 OVMax= 8.50D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -222.609821178257 Delta-E= -0.000000000843 Rises=F Damp=F + DIIS: error= 5.42D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -222.609821178257 IErMin= 4 ErrMin= 5.42D-07 + ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-11 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.803D-02 0.291D-01 0.235D+00 0.744D+00 + Coeff: -0.803D-02 0.291D-01 0.235D+00 0.744D+00 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=6.43D-08 MaxDP=1.76D-06 DE=-8.43D-10 OVMax= 1.79D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -222.609821178315 Delta-E= -0.000000000057 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -222.609821178315 IErMin= 5 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-12 BMatP= 6.73D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.620D-02 0.862D-02 0.962D-01 0.354D+00 0.547D+00 + Coeff: -0.620D-02 0.862D-02 0.962D-01 0.354D+00 0.547D+00 + Gap= 0.263 Goal= None Shift= 0.000 + RMSDP=8.27D-09 MaxDP=2.10D-07 DE=-5.72D-11 OVMax= 4.52D-07 + + SCF Done: E(RB3LYP) = -222.609821178 A.U. after 11 cycles + NFock= 11 Conv=0.83D-08 -V/T= 2.0040 + KE= 2.217266116763D+02 PE=-7.970130102984D+02 EE= 2.145947621345D+02 + Leave Link 502 at Sat Jun 1 20:45:27 2019, MaxMem= 327680000 cpu: 242.7 elap: 24.1 + (Enter /opt/g16/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 210 + NBasis= 210 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 210 NOA= 17 NOB= 17 NVA= 193 NVB= 193 + + **** Warning!!: The largest alpha MO coefficient is 0.30009755D+02 + + Leave Link 801 at Sat Jun 1 20:45:27 2019, MaxMem= 327680000 cpu: 2.2 elap: 0.1 + (Enter /opt/g16/l1101.exe) + Using compressed storage, NAtomX= 10. + Will process 11 centers per pass. + PrsmSu: requested number of processors reduced to: 41 ShMem 1 Linda. + Leave Link 1101 at Sat Jun 1 20:45:28 2019, MaxMem= 327680000 cpu: 24.4 elap: 0.6 + (Enter /opt/g16/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Sat Jun 1 20:45:28 2019, MaxMem= 327680000 cpu: 2.6 elap: 0.1 + (Enter /opt/g16/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 10. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 327679084. + G2DrvN: will do 11 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Sat Jun 1 20:45:41 2019, MaxMem= 327680000 cpu: 618.6 elap: 13.0 + (Enter /opt/g16/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=1111111111 + Direct CPHF calculation. + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + 3023 words used for storage of precomputed grid. + Keep R1 ints in memory in canonical form, NReq=296317291. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + CoulSu: requested number of processors reduced to: 41 ShMem 1 Linda. + Two-electron integral symmetry not used. + MDV= 327680000 using IRadAn= 1. + Solving linear equations simultaneously, MaxMat= 0. + CalDSu: requested number of processors reduced to: 35 ShMem 1 Linda. + There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 30 vectors produced by pass 0 Test12= 9.94D-15 3.03D-09 XBig12= 3.05D+01 2.05D+00. + AX will form 30 AO Fock derivatives at one time. + CalDSu: requested number of processors reduced to: 36 ShMem 1 Linda. + 30 vectors produced by pass 1 Test12= 9.94D-15 3.03D-09 XBig12= 3.57D+00 4.84D-01. + CalDSu: requested number of processors reduced to: 36 ShMem 1 Linda. + 30 vectors produced by pass 2 Test12= 9.94D-15 3.03D-09 XBig12= 3.36D-02 3.05D-02. + CalDSu: requested number of processors reduced to: 36 ShMem 1 Linda. + 30 vectors produced by pass 3 Test12= 9.94D-15 3.03D-09 XBig12= 1.68D-04 2.41D-03. + CalDSu: requested number of processors reduced to: 36 ShMem 1 Linda. + 30 vectors produced by pass 4 Test12= 9.94D-15 3.03D-09 XBig12= 3.20D-07 9.02D-05. + CalDSu: requested number of processors reduced to: 36 ShMem 1 Linda. + 28 vectors produced by pass 5 Test12= 9.94D-15 3.03D-09 XBig12= 5.19D-10 3.44D-06. + CalDSu: requested number of processors reduced to: 37 ShMem 1 Linda. + 4 vectors produced by pass 6 Test12= 9.94D-15 3.03D-09 XBig12= 5.56D-13 1.34D-07. + 1 vectors produced by pass 7 Test12= 9.94D-15 3.03D-09 XBig12= 5.68D-16 4.21D-09. + InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 + Solved reduced A of dimension 183 with 33 vectors. + FullF1: Do perturbations 1 to 3. + Isotropic polarizability for W= 0.000000 41.83 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Sat Jun 1 20:46:14 2019, MaxMem= 327680000 cpu: 1248.6 elap: 33.4 + (Enter /opt/g16/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -14.35351 -14.35338 -14.32520 -14.32519 -1.02345 + Alpha occ. eigenvalues -- -0.91459 -0.80747 -0.68487 -0.54199 -0.51431 + Alpha occ. eigenvalues -- -0.49342 -0.47513 -0.47009 -0.28069 -0.27783 + Alpha occ. eigenvalues -- -0.26618 -0.25147 + Alpha virt. eigenvalues -- 0.01157 0.02841 0.04415 0.04711 0.07899 + Alpha virt. eigenvalues -- 0.08576 0.11197 0.11516 0.12182 0.13801 + Alpha virt. eigenvalues -- 0.14108 0.14973 0.16183 0.18476 0.18509 + Alpha virt. eigenvalues -- 0.19935 0.21973 0.22610 0.23091 0.24129 + Alpha virt. eigenvalues -- 0.26167 0.27285 0.28139 0.29365 0.35235 + Alpha virt. eigenvalues -- 0.44632 0.47879 0.49129 0.49381 0.52795 + Alpha virt. eigenvalues -- 0.53254 0.55710 0.56446 0.57452 0.58243 + Alpha virt. eigenvalues -- 0.58617 0.62494 0.63840 0.65494 0.66019 + Alpha virt. eigenvalues -- 0.66931 0.67900 0.72769 0.73501 0.73682 + Alpha virt. eigenvalues -- 0.77945 0.78235 0.80944 0.81927 0.86050 + Alpha virt. eigenvalues -- 0.88313 0.89213 0.91404 0.96765 0.98618 + Alpha virt. eigenvalues -- 0.99339 1.00499 1.03948 1.08080 1.08725 + Alpha virt. eigenvalues -- 1.10605 1.12043 1.15521 1.16099 1.24328 + Alpha virt. eigenvalues -- 1.28606 1.31283 1.31710 1.34978 1.36966 + Alpha virt. eigenvalues -- 1.40714 1.42862 1.43143 1.44326 1.48268 + Alpha virt. eigenvalues -- 1.50653 1.51156 1.51299 1.58433 1.60157 + Alpha virt. eigenvalues -- 1.74145 1.84892 1.90539 1.91668 1.94466 + Alpha virt. eigenvalues -- 2.08285 2.16268 2.23081 2.25150 2.28457 + Alpha virt. eigenvalues -- 2.32050 2.34224 2.39819 2.44320 2.44396 + Alpha virt. eigenvalues -- 2.48840 2.59029 2.59213 2.65120 2.67505 + Alpha virt. eigenvalues -- 2.69038 2.74244 2.82915 2.84413 2.90249 + Alpha virt. eigenvalues -- 2.99885 3.09263 3.09835 3.15759 3.20914 + Alpha virt. eigenvalues -- 3.22567 3.34770 3.37122 3.42040 3.44833 + Alpha virt. eigenvalues -- 3.46987 3.47081 3.49120 3.54625 3.55156 + Alpha virt. eigenvalues -- 3.64343 3.65855 3.71742 3.82557 3.85059 + Alpha virt. eigenvalues -- 3.88193 3.88682 3.91740 3.92765 3.94803 + Alpha virt. eigenvalues -- 3.97615 4.01983 4.05827 4.06616 4.13456 + Alpha virt. eigenvalues -- 4.17227 4.20003 4.21194 4.21549 4.28131 + Alpha virt. eigenvalues -- 4.30590 4.35219 4.41479 4.45714 4.52179 + Alpha virt. eigenvalues -- 4.53538 4.55569 4.62369 4.68170 4.74799 + Alpha virt. eigenvalues -- 4.77748 4.86394 4.88014 4.89791 5.02016 + Alpha virt. eigenvalues -- 5.02320 5.20492 5.29152 5.29717 5.44892 + Alpha virt. eigenvalues -- 5.78218 5.88695 6.06682 6.12331 6.23141 + Alpha virt. eigenvalues -- 6.26900 6.30099 6.32660 6.33917 10.11043 + Alpha virt. eigenvalues -- 10.11294 10.18271 10.20440 10.26271 10.27066 + Alpha virt. eigenvalues -- 10.32294 10.36377 10.38240 10.49472 10.55325 + Alpha virt. eigenvalues -- 10.60568 10.71057 10.72158 10.96837 11.13609 + Alpha virt. eigenvalues -- 11.21640 11.56874 11.65628 11.92635 35.68612 + Alpha virt. eigenvalues -- 35.82970 35.86061 35.88821 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.999902 0.399062 0.378991 -0.017221 -0.024684 -0.186119 + 2 H 0.399062 0.532060 -0.053896 -0.084442 0.004211 0.006142 + 3 H 0.378991 -0.053896 0.530138 -0.067987 -0.016027 0.019272 + 4 N -0.017221 -0.084442 -0.067987 6.933400 0.407571 0.073741 + 5 H -0.024684 0.004211 -0.016027 0.407571 0.549133 -0.111449 + 6 N -0.186119 0.006142 0.019272 0.073741 -0.111449 6.933400 + 7 H 0.014830 0.000585 -0.000393 -0.111449 0.016388 0.407571 + 8 N 0.007567 -0.000858 0.013299 -0.186116 0.014830 -0.017219 + 9 H -0.000858 0.000051 -0.000063 0.006142 0.000585 -0.084441 + 10 H 0.013299 -0.000063 -0.004030 0.019272 -0.000393 -0.067987 + 7 8 9 10 + 1 N 0.014830 0.007567 -0.000858 0.013299 + 2 H 0.000585 -0.000858 0.000051 -0.000063 + 3 H -0.000393 0.013299 -0.000063 -0.004030 + 4 N -0.111449 -0.186116 0.006142 0.019272 + 5 H 0.016388 0.014830 0.000585 -0.000393 + 6 N 0.407571 -0.017219 -0.084441 -0.067987 + 7 H 0.549133 -0.024684 0.004211 -0.016027 + 8 N -0.024684 6.999900 0.399062 0.378992 + 9 H 0.004211 0.399062 0.532060 -0.053897 + 10 H -0.016027 0.378992 -0.053897 0.530138 + Mulliken charges: + 1 + 1 N -0.584770 + 2 H 0.197148 + 3 H 0.200696 + 4 N 0.027089 + 5 H 0.159837 + 6 N 0.027090 + 7 H 0.159836 + 8 N -0.584771 + 9 H 0.197149 + 10 H 0.200696 + Sum of Mulliken charges = -0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.186925 + 4 N 0.186925 + 6 N 0.186926 + 8 N -0.186926 + APT charges: + 1 + 1 N -0.311220 + 2 H 0.136648 + 3 H 0.100171 + 4 N -0.037472 + 5 H 0.111873 + 6 N -0.037472 + 7 H 0.111873 + 8 N -0.311220 + 9 H 0.136648 + 10 H 0.100171 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 N -0.074401 + 4 N 0.074402 + 6 N 0.074401 + 8 N -0.074401 + Electronic spatial extent (au): = 291.9612 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 1.4267 Z= 0.0000 Tot= 1.4267 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.5356 YY= -28.0235 ZZ= -24.4621 + XY= 0.0000 XZ= -3.0234 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.8048 YY= -3.6831 ZZ= -0.1217 + XY= 0.0000 XZ= -3.0234 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -0.0000 YYY= 7.7435 ZZZ= 0.0000 XYY= 0.0000 + XXY= 4.8603 XXZ= 0.0001 XZZ= 0.0000 YZZ= -3.5540 + YYZ= -0.0000 XYZ= -2.2804 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -181.7804 YYYY= -99.1795 ZZZZ= -43.0185 XXXY= 0.0000 + XXXZ= 5.8526 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -7.6546 + ZZZY= 0.0000 XXYY= -57.8635 XXZZ= -49.0626 YYZZ= -22.6513 + XXYZ= 0.0000 YYXZ= -5.3852 ZZXY= 0.0000 + N-N= 1.380818153093D+02 E-N=-7.970130077019D+02 KE= 2.217266116763D+02 + Exact polarizability: 48.815 -0.000 40.074 -1.182 -0.000 36.593 + Approx polarizability: 60.939 -0.000 54.442 -1.247 -0.000 51.837 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sat Jun 1 20:46:15 2019, MaxMem= 327680000 cpu: 16.1 elap: 0.4 + (Enter /opt/g16/l701.exe) + ... and contract with generalized density number 0. + Compute integral second derivatives. + PrsmSu: requested number of processors reduced to: 42 ShMem 1 Linda. + PrsmSu: requested number of processors reduced to: 43 ShMem 1 Linda. + Leave Link 701 at Sat Jun 1 20:46:16 2019, MaxMem= 327680000 cpu: 27.1 elap: 0.6 + (Enter /opt/g16/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sat Jun 1 20:46:16 2019, MaxMem= 327680000 cpu: 2.2 elap: 0.1 + (Enter /opt/g16/l703.exe) + Integral derivatives from FoFJK, PRISM(SPDF). + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + CoulSu: requested number of processors reduced to: 43 ShMem 1 Linda. + Leave Link 703 at Sat Jun 1 20:46:51 2019, MaxMem= 327680000 cpu: 1578.0 elap: 34.9 + (Enter /opt/g16/l716.exe) + Dipole = 1.78877452D-06 5.61300153D-01 3.07615430D-06 + Polarizability= 4.88153629D+01-5.41034350D-06 4.00744707D+01 + -1.18169931D+00-3.35085731D-06 3.65925366D+01 + Full mass-weighted force constant matrix: + Low frequencies --- -0.0008 -0.0007 0.0008 28.1977 33.3933 60.4400 + Low frequencies --- 230.0714 299.6316 340.2805 + Diagonal vibrational polarizability: + 18.9681301 14.4756173 11.8372864 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 230.0651 299.4340 340.1822 + Red. masses -- 3.0504 1.0550 1.4833 + Frc consts -- 0.0951 0.0557 0.1011 + IR Inten -- 0.3028 71.9435 38.4430 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.22 -0.10 0.07 -0.02 0.03 -0.00 0.06 0.03 -0.08 + 2 1 0.16 -0.33 0.03 -0.10 -0.08 0.51 -0.01 -0.08 0.33 + 3 1 0.39 0.03 0.17 0.41 -0.12 -0.21 0.38 -0.17 -0.32 + 4 7 -0.03 0.10 -0.09 -0.01 0.02 -0.02 0.03 0.01 0.08 + 5 1 -0.16 0.27 -0.09 0.02 0.03 -0.02 0.19 -0.22 0.09 + 6 7 0.03 0.10 0.09 -0.01 -0.02 -0.02 -0.03 0.01 -0.08 + 7 1 0.16 0.27 0.09 0.02 -0.03 -0.02 -0.19 -0.22 -0.09 + 8 7 -0.22 -0.10 -0.07 -0.02 -0.03 -0.00 -0.06 0.03 0.08 + 9 1 -0.16 -0.33 -0.03 -0.10 0.08 0.51 0.01 -0.08 -0.33 + 10 1 -0.39 0.03 -0.17 0.41 0.12 -0.21 -0.38 -0.17 0.32 + 4 5 6 + A A A + Frequencies -- 458.4829 618.6826 793.1173 + Red. masses -- 1.6299 2.5539 3.0611 + Frc consts -- 0.2019 0.5760 1.1345 + IR Inten -- 3.7338 31.4100 6.0250 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.11 -0.01 -0.01 -0.13 -0.10 0.01 -0.08 -0.16 -0.07 + 2 1 -0.18 -0.05 0.52 -0.09 0.22 0.31 -0.10 -0.07 0.16 + 3 1 0.25 -0.07 -0.10 -0.22 -0.04 0.10 -0.15 0.16 0.28 + 4 7 -0.03 0.00 -0.11 0.13 -0.11 -0.03 -0.10 0.18 0.04 + 5 1 -0.22 0.20 -0.11 0.31 -0.36 -0.03 0.22 -0.45 0.07 + 6 7 0.03 0.00 0.11 0.13 0.11 -0.03 0.10 0.18 -0.04 + 7 1 0.22 0.20 0.11 0.31 0.36 -0.03 -0.22 -0.45 -0.07 + 8 7 0.11 -0.01 0.01 -0.13 0.10 0.01 0.08 -0.16 0.07 + 9 1 0.18 -0.05 -0.52 -0.09 -0.22 0.31 0.10 -0.07 -0.16 + 10 1 -0.25 -0.07 0.10 -0.22 0.04 0.10 0.15 0.16 -0.28 + 7 8 9 + A A A + Frequencies -- 829.8935 866.5195 976.0764 + Red. masses -- 2.8792 2.1175 1.2268 + Frc consts -- 1.1683 0.9368 0.6886 + IR Inten -- 58.7753 109.0128 107.0145 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.01 0.11 0.10 0.04 -0.05 -0.07 0.00 0.05 0.06 + 2 1 0.03 0.05 -0.26 0.06 0.32 0.37 -0.01 -0.19 -0.23 + 3 1 0.07 -0.30 -0.36 -0.20 0.26 0.31 0.15 -0.03 -0.06 + 4 7 0.02 -0.22 -0.05 0.18 -0.00 -0.02 -0.04 0.02 -0.04 + 5 1 -0.14 0.32 -0.09 -0.00 0.13 -0.02 0.38 -0.48 -0.02 + 6 7 0.02 0.22 -0.05 -0.18 -0.00 0.02 -0.04 -0.02 -0.04 + 7 1 -0.14 -0.32 -0.09 0.00 0.13 0.02 0.38 0.48 -0.02 + 8 7 -0.01 -0.11 0.10 -0.04 -0.05 0.07 0.00 -0.05 0.06 + 9 1 0.03 -0.05 -0.26 -0.06 0.32 -0.37 -0.01 0.19 -0.23 + 10 1 0.07 0.30 -0.36 0.20 0.26 -0.31 0.15 0.03 -0.06 + 10 11 12 + A A A + Frequencies -- 1048.6908 1083.9982 1219.3302 + Red. masses -- 1.8111 1.8915 1.9526 + Frc consts -- 1.1735 1.3095 1.7105 + IR Inten -- 50.2030 6.1043 22.7870 + Atom AN X Y Z X Y Z X Y Z + 1 7 -0.08 -0.08 0.02 -0.07 -0.08 -0.00 0.04 -0.02 -0.05 + 2 1 -0.06 -0.21 -0.34 -0.05 -0.16 -0.27 0.04 0.19 0.24 + 3 1 0.04 -0.39 -0.34 0.01 -0.32 -0.28 -0.22 -0.02 0.02 + 4 7 0.08 0.10 0.02 0.11 0.09 0.06 -0.13 -0.03 0.12 + 5 1 0.02 0.20 0.03 -0.06 0.42 0.04 -0.22 0.51 0.10 + 6 7 0.08 -0.10 0.02 -0.11 0.09 -0.06 0.13 -0.03 -0.12 + 7 1 0.02 -0.20 0.03 0.06 0.42 -0.04 0.22 0.51 -0.10 + 8 7 -0.08 0.08 0.02 0.07 -0.08 0.00 -0.04 -0.02 0.05 + 9 1 -0.06 0.21 -0.34 0.05 -0.16 0.27 -0.04 0.19 -0.24 + 10 1 0.04 0.39 -0.34 -0.01 -0.32 0.28 0.22 -0.02 -0.02 + 13 14 15 + A A A + Frequencies -- 1297.4285 1301.1276 1453.7081 + Red. masses -- 1.2223 1.2613 1.1086 + Frc consts -- 1.2123 1.2580 1.3803 + IR Inten -- 3.7816 8.0542 0.8856 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.03 -0.03 0.04 0.05 -0.02 0.03 -0.00 -0.00 -0.03 + 2 1 0.15 0.43 0.09 0.16 0.44 0.14 -0.04 -0.11 0.01 + 3 1 -0.22 -0.36 -0.27 -0.26 -0.32 -0.24 -0.03 0.07 0.05 + 4 7 -0.02 0.03 -0.05 -0.06 0.04 -0.02 -0.03 -0.03 0.03 + 5 1 0.09 -0.12 -0.04 0.17 -0.02 -0.02 0.57 0.39 -0.01 + 6 7 0.02 0.03 0.05 -0.06 -0.04 -0.02 -0.03 0.03 0.03 + 7 1 -0.09 -0.12 0.04 0.17 0.02 -0.02 0.57 -0.39 -0.01 + 8 7 -0.03 -0.03 -0.04 0.05 0.02 0.03 -0.00 0.00 -0.03 + 9 1 -0.15 0.43 -0.09 0.16 -0.43 0.14 -0.04 0.11 0.01 + 10 1 0.22 -0.36 0.27 -0.26 0.32 -0.24 -0.03 -0.07 0.05 + 16 17 18 + A A A + Frequencies -- 1564.3627 1639.8395 1655.5762 + Red. masses -- 1.0756 1.0828 1.0866 + Frc consts -- 1.5509 1.7155 1.7547 + IR Inten -- 1.8812 28.0937 9.3096 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 -0.00 0.02 -0.03 -0.04 -0.00 -0.04 -0.04 -0.00 + 2 1 0.03 0.07 -0.01 0.13 0.43 -0.22 0.12 0.43 -0.21 + 3 1 0.04 -0.02 -0.01 0.47 0.13 0.07 0.48 0.13 0.07 + 4 7 0.02 0.02 0.04 -0.01 -0.00 0.01 -0.02 -0.01 0.01 + 5 1 -0.63 -0.30 0.08 0.05 0.05 0.01 0.05 0.07 0.01 + 6 7 -0.02 0.02 -0.04 -0.01 0.00 0.01 0.02 -0.01 -0.01 + 7 1 0.63 -0.30 -0.08 0.05 -0.05 0.01 -0.05 0.07 -0.01 + 8 7 -0.00 -0.00 -0.02 -0.03 0.04 -0.00 0.04 -0.04 0.00 + 9 1 -0.03 0.07 0.01 0.13 -0.43 -0.22 -0.12 0.43 0.21 + 10 1 -0.04 -0.02 0.01 0.47 -0.13 0.07 -0.48 0.13 -0.07 + 19 20 21 + A A A + Frequencies -- 3436.4415 3439.1401 3450.9627 + Red. masses -- 1.0524 1.0584 1.0650 + Frc consts -- 7.3224 7.3757 7.4727 + IR Inten -- 3.4478 4.5028 0.0015 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.01 0.03 -0.03 0.01 0.02 -0.02 -0.01 -0.02 0.01 + 2 1 -0.27 0.08 -0.06 -0.21 0.06 -0.04 0.19 -0.05 0.04 + 3 1 0.08 -0.46 0.43 0.07 -0.38 0.35 -0.05 0.27 -0.25 + 4 7 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.04 + 5 1 -0.00 -0.01 -0.14 -0.01 -0.03 -0.42 -0.02 -0.03 -0.56 + 6 7 0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.00 0.00 -0.04 + 7 1 -0.00 0.01 -0.14 0.01 -0.03 0.42 0.02 -0.03 0.56 + 8 7 0.01 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.02 -0.01 + 9 1 -0.27 -0.08 -0.06 0.21 0.06 0.04 -0.19 -0.05 -0.04 + 10 1 0.08 0.46 0.43 -0.07 -0.38 -0.35 0.05 0.27 0.25 + 22 23 24 + A A A + Frequencies -- 3474.4783 3556.7439 3557.0280 + Red. masses -- 1.0754 1.0916 1.0915 + Frc consts -- 7.6488 8.1365 8.1370 + IR Inten -- 2.3771 1.8589 10.4055 + Atom AN X Y Z X Y Z X Y Z + 1 7 0.00 0.01 -0.00 -0.05 0.03 -0.02 -0.05 0.03 -0.02 + 2 1 -0.08 0.02 -0.02 0.63 -0.16 0.07 0.61 -0.15 0.07 + 3 1 0.01 -0.09 0.08 0.02 -0.20 0.21 0.02 -0.20 0.20 + 4 7 -0.00 -0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 5 1 0.02 0.04 0.69 0.00 0.00 0.03 0.00 0.00 0.03 + 6 7 -0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 + 7 1 0.02 -0.04 0.69 -0.00 0.00 -0.03 0.00 -0.00 0.03 + 8 7 0.00 -0.01 -0.00 0.05 0.03 0.02 -0.05 -0.03 -0.02 + 9 1 -0.08 -0.02 -0.02 -0.61 -0.16 -0.07 0.63 0.16 0.07 + 10 1 0.01 0.09 0.08 -0.02 -0.20 -0.20 0.02 0.20 0.21 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 7 and mass 14.00307 + Atom 2 has atomic number 1 and mass 1.00783 + Atom 3 has atomic number 1 and mass 1.00783 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 1 and mass 1.00783 + Atom 6 has atomic number 7 and mass 14.00307 + Atom 7 has atomic number 1 and mass 1.00783 + Atom 8 has atomic number 7 and mass 14.00307 + Atom 9 has atomic number 1 and mass 1.00783 + Atom 10 has atomic number 1 and mass 1.00783 + Molecular mass: 62.05925 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 109.64541 305.18649 371.89299 + X 0.99980 0.00000 -0.01990 + Y -0.00000 1.00000 0.00000 + Z 0.01990 -0.00000 0.99980 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Rotational temperatures (Kelvin) 0.78995 0.28381 0.23290 + Rotational constants (GHZ): 16.45980 5.91357 4.85285 + Zero-point vibrational energy 230827.3 (Joules/Mol) + 55.16905 (Kcal/Mol) + Warning -- explicit consideration of 5 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 331.01 430.82 489.45 659.65 890.15 + (Kelvin) 1141.12 1194.03 1246.73 1404.36 1508.83 + 1559.63 1754.34 1866.71 1872.03 2091.56 + 2250.77 2359.36 2382.00 4944.27 4948.16 + 4965.17 4999.00 5117.36 5117.77 + + Zero-point correction= 0.087917 (Hartree/Particle) + Thermal correction to Energy= 0.092827 + Thermal correction to Enthalpy= 0.093771 + Thermal correction to Gibbs Free Energy= 0.061005 + Sum of electronic and zero-point Energies= -222.521904 + Sum of electronic and thermal Energies= -222.516994 + Sum of electronic and thermal Enthalpies= -222.516050 + Sum of electronic and thermal Free Energies= -222.548816 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 58.250 16.924 68.962 + Electronic 0.000 0.000 0.000 + Translational 0.889 2.981 38.296 + Rotational 0.889 2.981 24.035 + Vibrational 56.472 10.963 6.631 + Vibration 1 0.652 1.795 1.878 + Vibration 2 0.692 1.675 1.420 + Vibration 3 0.720 1.595 1.211 + Vibration 4 0.817 1.342 0.771 + Vibration 5 0.979 0.992 0.419 + Q Log10(Q) Ln(Q) + Total Bot 0.870000D-28 -28.060481 -64.611644 + Total V=0 0.239174D+13 12.378714 28.503042 + Vib (Bot) 0.113377D-39 -39.945477 -91.977859 + Vib (Bot) 1 0.856073D+00 -0.067489 -0.155400 + Vib (Bot) 2 0.635322D+00 -0.197006 -0.453623 + Vib (Bot) 3 0.545776D+00 -0.262985 -0.605546 + Vib (Bot) 4 0.371445D+00 -0.430106 -0.990355 + Vib (Bot) 5 0.236702D+00 -0.625797 -1.440951 + Vib (V=0) 0.311686D+01 0.493718 1.136827 + Vib (V=0) 1 0.149139D+01 0.173592 0.399711 + Vib (V=0) 2 0.130848D+01 0.116766 0.268863 + Vib (V=0) 3 0.124018D+01 0.093486 0.215259 + Vib (V=0) 4 0.112287D+01 0.050331 0.115891 + Vib (V=0) 5 0.105320D+01 0.022510 0.051831 + Electronic 0.100000D+01 0.000000 0.000000 + Translational 0.192160D+08 7.283664 16.771255 + Rotational 0.399330D+05 4.601332 10.594960 + + N4H6 freq + IR Spectrum + + 333333 11 1 1 11 1 11 + 554444 66 5 4 32 2 00 9 887 6 4 3 2 2 + 557533 54 6 5 09 1 84 7 639 1 5 4 9 3 + 774196 60 4 4 17 9 49 6 703 9 8 0 9 0 + + XXX XX XX X X XX X XX X XXX X X X X X + X XX X X X XX X X X + X X X X XX X X X + X X X X XX X X X + X X X XX X X X + X X XX X X X + X X XX X X + X X XX X + X X XX X + X XX X + X XX X + X X X + X X X + X X + X X + X X + X X + X X + X X + X X + + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 7 0.001050399 0.000741755 0.001942572 + 2 1 -0.001033262 -0.000484926 -0.000185544 + 3 1 0.000214546 0.000773898 -0.001249705 + 4 7 -0.002109472 -0.001146254 0.001722869 + 5 1 0.000987864 0.000115129 -0.001288980 + 6 7 0.002108422 -0.001145687 -0.001723457 + 7 1 -0.000987752 0.000115061 0.001289781 + 8 7 -0.001048945 0.000741703 -0.001943201 + 9 1 0.001032705 -0.000484399 0.000185755 + 10 1 -0.000214505 0.000773719 0.001249909 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002109472 RMS 0.001164810 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.601174D+00 + 2 0.388131D-01 0.455477D+00 + 3 -0.114993D+00 -0.175157D+00 0.318740D+00 + 4 -0.397025D+00 -0.878749D-01 0.604283D-01 0.417345D+00 + 5 -0.104090D+00 -0.802176D-01 0.285522D-01 0.872319D-01 0.898698D-01 + 6 0.111309D-01 0.179820D-01 -0.175819D-01 -0.524509D-01 -0.201109D-01 + 7 -0.592275D-01 -0.657475D-02 0.315067D-01 -0.257023D-02 -0.283278D-01 + 8 -0.222067D-01 -0.209156D+00 0.166409D+00 -0.699977D-03 -0.533765D-02 + 9 0.507258D-01 0.213345D+00 -0.219928D+00 -0.550338D-02 -0.788841D-03 + 10 -0.942165D-01 0.366040D-01 -0.403118D-02 -0.145577D-01 0.387455D-01 + 11 0.284193D-01 -0.144241D+00 0.953351D-02 -0.346129D-02 0.808406D-03 + 12 0.371573D-01 -0.673690D-01 -0.936842D-01 -0.475843D-02 -0.401733D-02 + 13 -0.508266D-02 0.555547D-02 0.184035D-01 -0.598392D-03 0.165504D-02 + 14 0.122445D-01 -0.200676D-01 -0.377214D-01 -0.634347D-03 -0.620284D-03 + 15 0.643305D-02 0.209608D-02 -0.252933D-02 -0.356750D-04 -0.175554D-02 + 16 -0.526627D-01 0.175537D-01 0.811087D-02 -0.488329D-02 0.591804D-02 + 17 0.424975D-01 -0.919914D-02 0.993850D-02 0.437727D-02 -0.513668D-02 + 18 0.624120D-02 0.553413D-02 0.135510D-01 0.171320D-02 -0.193234D-02 + 19 0.264551D-02 -0.968130D-05 0.425199D-03 0.288711D-03 -0.218469D-03 + 20 -0.203591D-02 -0.332347D-03 0.160967D-02 -0.348235D-03 0.407501D-03 + 21 0.215977D-02 0.138507D-02 0.188597D-02 0.613787D-03 -0.114570D-03 + 22 0.152940D-02 -0.484296D-02 0.124898D-03 0.147333D-02 -0.129877D-02 + 23 0.484297D-02 0.606232D-02 -0.283144D-02 0.151395D-02 -0.342612D-03 + 24 0.124901D-03 0.283142D-02 0.190178D-04 0.140027D-03 -0.168006D-03 + 25 0.147333D-02 -0.151396D-02 0.140028D-03 0.118197D-03 -0.142283D-04 + 26 0.129879D-02 -0.342608D-03 0.168007D-03 0.142291D-04 0.527316D-03 + 27 -0.107026D-03 0.250640D-03 -0.234958D-03 0.130818D-04 -0.133116D-03 + 28 0.139285D-02 0.228998D-02 -0.115603D-03 0.410120D-03 0.398388D-03 + 29 0.216118D-03 0.201657D-02 -0.500806D-03 -0.118676D-03 0.417362D-04 + 30 0.112684D-02 -0.897885D-03 -0.238162D-03 -0.160042D-03 0.468373D-03 + 6 7 8 9 10 + 6 0.313472D-01 + 7 0.281628D-01 0.600564D-01 + 8 0.795551D-02 0.182125D-01 0.245020D+00 + 9 -0.717996D-02 -0.433944D-01 -0.191323D+00 0.216507D+00 + 10 0.142646D-01 0.898391D-03 0.552701D-02 0.295333D-03 0.373041D+00 + 11 -0.632760D-02 0.147152D-01 -0.327954D-01 -0.209987D-01 -0.405908D-01 + 12 -0.575048D-02 -0.152871D-01 0.171050D-01 0.877033D-02 0.380790D-01 + 13 0.245407D-02 0.150600D-03 -0.402004D-03 -0.118464D-02 -0.414760D-01 + 14 -0.514771D-03 -0.229078D-03 0.207209D-02 -0.198675D-02 0.144615D-01 + 15 -0.151576D-02 -0.145670D-03 0.640512D-03 0.320038D-02 0.541833D-02 + 16 -0.360568D-02 0.632657D-03 -0.966215D-03 -0.156052D-02 -0.150301D+00 + 17 0.112542D-02 0.517123D-02 -0.197926D-02 0.151673D-02 -0.400313D-01 + 18 0.394215D-03 -0.167102D-03 -0.714311D-03 0.112670D-03 -0.549882D-01 + 19 -0.253374D-03 -0.290380D-03 0.482921D-03 0.451909D-03 -0.164746D-01 + 20 -0.857915D-04 -0.128932D-03 -0.551830D-03 -0.311030D-03 0.778918D-02 + 21 0.373801D-03 -0.154218D-03 -0.363271D-03 -0.154994D-03 -0.198243D-02 + 22 -0.107043D-03 0.139284D-02 -0.216121D-03 0.112685D-02 -0.526625D-01 + 23 -0.250638D-03 -0.228996D-02 0.201656D-02 0.897902D-03 -0.175533D-01 + 24 -0.234963D-03 -0.115603D-03 0.500807D-03 -0.238150D-03 0.811079D-02 + 25 0.130824D-04 0.410119D-03 0.118674D-03 -0.160045D-03 -0.488324D-02 + 26 0.133115D-03 -0.398391D-03 0.417389D-04 -0.468373D-03 -0.591806D-02 + 27 -0.643733D-04 0.391536D-03 -0.936513D-04 0.212269D-03 -0.360564D-02 + 28 0.391535D-03 -0.145288D-02 0.149950D-03 -0.796881D-03 0.632694D-03 + 29 0.936486D-04 -0.149947D-03 0.669023D-03 0.116960D-03 0.966222D-03 + 30 0.212274D-03 -0.796888D-03 -0.116962D-03 -0.130197D-02 -0.156051D-02 + 11 12 13 14 15 + 11 0.285527D+00 + 12 0.534427D-01 0.634946D+00 + 13 0.149124D-01 0.423708D-01 0.678799D-01 + 14 -0.285797D-01 0.188284D-01 -0.220065D-01 0.455388D-01 + 15 -0.312842D-01 -0.408298D+00 -0.837772D-02 0.234651D-01 0.425533D+00 + 16 0.400312D-01 -0.549883D-01 -0.164747D-01 -0.778921D-02 -0.198250D-02 + 17 -0.645637D-01 -0.155563D-01 0.198035D-02 0.159779D-03 0.734157D-02 + 18 0.155565D-01 -0.130109D+00 -0.503606D-01 -0.454073D-03 -0.199332D-01 + 19 -0.198036D-02 -0.503605D-01 -0.704256D-02 0.144001D-02 -0.392913D-02 + 20 0.159731D-03 0.454070D-03 -0.144000D-02 0.197354D-02 0.403668D-03 + 21 -0.734161D-02 -0.199331D-01 -0.392914D-02 -0.403659D-03 0.143787D-02 + 22 -0.424972D-01 0.624122D-02 0.264551D-02 0.203592D-02 0.215975D-02 + 23 -0.919889D-02 -0.553424D-02 0.966133D-05 -0.332347D-03 -0.138508D-02 + 24 -0.993852D-02 0.135510D-01 0.425195D-03 -0.160967D-02 0.188595D-02 + 25 -0.437724D-02 0.171321D-02 0.288716D-03 0.348236D-03 0.613788D-03 + 26 -0.513672D-02 0.193235D-02 0.218470D-03 0.407499D-03 0.114577D-03 + 27 -0.112542D-02 0.394198D-03 -0.253368D-03 0.857993D-04 0.373803D-03 + 28 -0.517123D-02 -0.167104D-03 -0.290381D-03 0.128932D-03 -0.154219D-03 + 29 -0.197926D-02 0.714318D-03 -0.482917D-03 -0.551830D-03 0.363274D-03 + 30 -0.151672D-02 0.112666D-03 0.451909D-03 0.311029D-03 -0.154993D-03 + 16 17 18 19 20 + 16 0.373041D+00 + 17 0.405896D-01 0.285526D+00 + 18 0.380800D-01 -0.534420D-01 0.634944D+00 + 19 -0.414764D-01 -0.149123D-01 0.423702D-01 0.678802D-01 + 20 -0.144615D-01 -0.285799D-01 -0.188288D-01 0.220064D-01 0.455390D-01 + 21 0.541786D-02 0.312837D-01 -0.408295D+00 -0.837733D-02 -0.234646D-01 + 22 -0.942162D-01 -0.284184D-01 0.371568D-01 -0.508269D-02 -0.122445D-01 + 23 -0.366032D-01 -0.144240D+00 0.673688D-01 -0.555552D-02 -0.200675D-01 + 24 -0.403174D-02 -0.953387D-02 -0.936838D-01 0.184035D-01 0.377213D-01 + 25 -0.145577D-01 0.346141D-02 -0.475855D-02 -0.598399D-03 0.634352D-03 + 26 -0.387454D-01 0.808597D-03 0.401701D-02 -0.165502D-02 -0.620257D-03 + 27 0.142646D-01 0.632759D-02 -0.575048D-02 0.245405D-02 0.514760D-03 + 28 0.898363D-03 -0.147154D-01 -0.152871D-01 0.150601D-03 0.229070D-03 + 29 -0.552712D-02 -0.327956D-01 -0.171050D-01 0.402003D-03 0.207207D-02 + 30 0.295402D-03 0.209987D-01 0.877027D-02 -0.118462D-02 0.198677D-02 + 21 22 23 24 25 + 21 0.425530D+00 + 22 0.643303D-02 0.601176D+00 + 23 -0.209610D-02 -0.388158D-01 0.455475D+00 + 24 -0.252935D-02 -0.114990D+00 0.175157D+00 0.318740D+00 + 25 -0.356537D-04 -0.397028D+00 0.878757D-01 0.604259D-01 0.417347D+00 + 26 0.175554D-02 0.104091D+00 -0.802176D-01 -0.285515D-01 -0.872330D-01 + 27 -0.151576D-02 0.111284D-01 -0.179813D-01 -0.175812D-01 -0.524485D-01 + 28 -0.145672D-03 -0.592278D-01 0.657543D-02 0.315069D-01 -0.257038D-02 + 29 -0.640504D-03 0.222073D-01 -0.209155D+00 -0.166409D+00 0.700059D-03 + 30 0.320038D-02 0.507260D-01 -0.213345D+00 -0.219928D+00 -0.550330D-02 + 26 27 28 29 30 + 26 0.898698D-01 + 27 0.201104D-01 0.313463D-01 + 28 0.283279D-01 0.281629D-01 0.600568D-01 + 29 -0.533777D-02 -0.795568D-02 -0.182130D-01 0.245020D+00 + 30 0.788935D-03 -0.717982D-02 -0.433948D-01 0.191322D+00 0.216507D+00 + Leave Link 716 at Sat Jun 1 20:46:51 2019, MaxMem= 327680000 cpu: 4.3 elap: 0.1 + (Enter /opt/g16/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00401 0.00540 0.00696 0.01909 0.02815 + Eigenvalues --- 0.05068 0.05985 0.06612 0.08284 0.11687 + Eigenvalues --- 0.12313 0.14850 0.18469 0.20164 0.29749 + Eigenvalues --- 0.32926 0.38279 0.54361 0.73842 0.77612 + Eigenvalues --- 0.81891 0.93422 1.00619 1.07818 + Angle between quadratic step and forces= 68.45 degrees. + Linear search not attempted -- first point. + B after Tr= -0.000000 -0.002782 -0.000001 + Rot= 1.000000 -0.000000 0.000877 -0.000000 Ang= 0.10 deg. + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + X1 2.56996 0.00105 0.00000 0.01435 0.01494 2.58490 + Y1 -1.01521 0.00074 0.00000 0.00469 0.00191 -1.01331 + Z1 -0.34858 0.00194 0.00000 0.01256 0.01709 -0.33149 + X2 4.42117 -0.00103 0.00000 0.00572 0.00670 4.42788 + Y2 -0.56867 -0.00048 0.00000 0.01403 0.01125 -0.55742 + Z2 -0.54785 -0.00019 0.00000 -0.01597 -0.00820 -0.55605 + X3 2.40255 0.00021 0.00000 0.03358 0.03186 2.43441 + Y3 -2.40215 0.00077 0.00000 -0.00154 -0.00433 -2.40647 + Z3 0.97404 -0.00125 0.00000 0.00283 0.00710 0.98114 + X4 1.26581 -0.00211 0.00000 -0.00567 -0.00640 1.25941 + Y4 1.24639 -0.00115 0.00000 -0.01314 -0.01592 1.23047 + Z4 0.41111 0.00172 0.00000 0.00409 0.00630 0.41741 + X5 1.16441 0.00099 0.00000 0.01055 0.00647 1.17088 + Y5 1.35259 0.00012 0.00000 0.00987 0.00709 1.35968 + Z5 2.32754 -0.00129 0.00000 -0.00043 0.00162 2.32916 + X6 -1.26581 0.00211 0.00000 0.00566 0.00639 -1.25941 + Y6 1.24639 -0.00115 0.00000 -0.01314 -0.01592 1.23047 + Z6 -0.41111 -0.00172 0.00000 -0.00409 -0.00630 -0.41741 + X7 -1.16441 -0.00099 0.00000 -0.01055 -0.00647 -1.17088 + Y7 1.35258 0.00012 0.00000 0.00987 0.00709 1.35968 + Z7 -2.32754 0.00129 0.00000 0.00043 -0.00163 -2.32917 + X8 -2.56997 -0.00105 0.00000 -0.01435 -0.01493 -2.58490 + Y8 -1.01521 0.00074 0.00000 0.00469 0.00191 -1.01331 + Z8 0.34859 -0.00194 0.00000 -0.01256 -0.01709 0.33149 + X9 -4.42118 0.00103 0.00000 -0.00572 -0.00670 -4.42788 + Y9 -0.56867 -0.00048 0.00000 0.01403 0.01125 -0.55742 + Z9 0.54784 0.00019 0.00000 0.01598 0.00821 0.55605 + X10 -2.40255 -0.00021 0.00000 -0.03359 -0.03187 -2.43442 + Y10 -2.40214 0.00077 0.00000 -0.00155 -0.00433 -2.40647 + Z10 -0.97404 0.00125 0.00000 -0.00283 -0.00710 -0.98114 + Item Value Threshold Converged? + Maximum Force 0.002109 0.000450 NO + RMS Force 0.001165 0.000300 NO + Maximum Displacement 0.031867 0.001800 NO + RMS Displacement 0.012305 0.001200 NO + Predicted change in Energy=-8.205147D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sat Jun 1 20:46:51 2019, MaxMem= 327680000 cpu: 1.1 elap: 0.0 + (Enter /opt/g16/l9999.exe) + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.561300D+00 0.142668D+01 0.475890D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y -0.561300D+00 -0.142668D+01 -0.475890D+01 + z 0.000000D+00 0.000000D+00 0.000000D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.418275D+02 0.619819D+01 0.689642D+01 + aniso 0.110974D+02 0.164446D+01 0.182971D+01 + xx 0.488154D+02 0.723369D+01 0.804857D+01 + yx 0.000000D+00 0.000000D+00 0.000000D+00 + yy 0.400745D+02 0.593842D+01 0.660739D+01 + zx 0.118170D+01 0.175110D+00 0.194836D+00 + zy 0.000000D+00 0.000000D+00 0.000000D+00 + zz 0.365925D+02 0.542245D+01 0.603329D+01 + + ---------------------------------------------------------------------- + + Dipole orientation: + 7 2.56995911 -0.34856956 1.01522469 + 1 4.42117280 -0.54783432 0.56869152 + 1 2.40253786 0.97406051 2.40214748 + 7 1.26581334 0.41110318 -1.24638717 + 1 1.16440908 2.32753593 -1.35259477 + 7 -1.26580118 -0.41111661 -1.24639114 + 1 -1.16439810 -2.32755240 -1.35257552 + 7 -2.56996952 0.34858239 1.01520199 + 1 -4.42118024 0.54782911 0.56865438 + 1 -2.40255369 -0.97403462 2.40213826 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.561300D+00 0.142668D+01 0.475890D+01 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.561300D+00 0.142668D+01 0.475890D+01 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.418275D+02 0.619819D+01 0.689642D+01 + aniso 0.110974D+02 0.164446D+01 0.182971D+01 + xx 0.488154D+02 0.723369D+01 0.804856D+01 + yx 0.118174D+01 0.175116D+00 0.194842D+00 + yy 0.365925D+02 0.542246D+01 0.603330D+01 + zx 0.159692D-04 0.236639D-05 0.263297D-05 + zy 0.261992D-04 0.388232D-05 0.431967D-05 + zz 0.400745D+02 0.593842D+01 0.660739D+01 + + ---------------------------------------------------------------------- + + Test job not archived. + 1\1\GINC-NODE68\Freq\RB3LYP\6-311+G(3df,2p)\H6N4\ALONGD\01-Jun-2019\0\ + \#P freq B3LYP/6-311+G(3df,2p) iop(2/9=2000)\\N4H6 freq\\0,1\N,1.35996 + 49182,-0.5372284269,-0.1844623478\H,2.3395839261,-0.3009295463,-0.2899 + 105412\H,1.2713739751,-1.2711604794,0.5154396044\N,0.669838164,0.65956 + 06271,0.2175479134\H,0.6161803941,0.7157575412,1.2316809303\N,-0.66983 + 59315,0.6595608435,-0.2175477925\H,-0.6161791467,0.7157569294,-1.23168 + 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Normal termination of Gaussian 16 at Sat Jun 1 20:46:52 2019. diff --git a/examples/arkane/species/N4H6/N4H6/sp.out b/examples/arkane/species/N4H6/N4H6/sp.out new file mode 100644 index 0000000000..012e9a947a --- /dev/null +++ b/examples/arkane/species/N4H6/N4H6/sp.out @@ -0,0 +1,457 @@ + + Primary working directories : /scratch/alongd/1771 + Secondary working directories : /scratch/alongd/1771 + Wavefunction directory : /home/alongd/wfu/ + Main file repository : /scratch/alongd/1771/ + + SHA1 : 5e3d8ac6839c721e2824de82269b4736200146bd + NAME : 2015.1.37 + ARCHNAME : linux/x86_64 + FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort + BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group + id : phalgunlolur + + Nodes nprocs + node08 1 + + Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 + default implementation of scratch files=df + + ***,name + memory,2000,m; + geometry={angstrom; + N 1.3490484161 -0.5314844833 -0.1781687194 + H 2.3214880793 -0.3011380410 -0.3179857560 + H 1.2707256173 -1.2643405250 0.5173714145 + N 0.6654382198 0.6506499550 0.2125830005 + H 0.6329406300 0.7312692022 1.2214206909 + N -0.6654229177 0.6506478699 -0.2125902295 + H -0.6329210946 0.7312494526 -1.2214263332 + N -1.3490555730 -0.5314742478 0.1781722706 + H -2.3214790432 -0.3010816245 0.3180235061 + H -1.2708112050 -1.2643321203 -0.5173777782 + } + basis=cc-pVTZ-f12 + int; + {hf;wf,spin=0,charge=0;} + ccsd(t)-F12a; + + Variables initialized (889), CPU time= 0.01 sec + Commands initialized (702), CPU time= 0.01 sec, 572 directives. + Default parameters read. Elapsed time= 0.07 sec + + Checking input... + Passed +1 + + + *** PROGRAM SYSTEM MOLPRO *** + Copyright, TTI GmbH Stuttgart, 2015 + Version 2015.1 linked Aug 10 2018 15:00:15 + + + ********************************************************************************************************************************** + LABEL * name + 64 bit serial version DATE: 02-Jan-19 TIME: 19:14:00 + ********************************************************************************************************************************** + + SHA1: 5e3d8ac6839c721e2824de82269b4736200146bd + ********************************************************************************************************************************** + +Geometry recognized as XYZ + + + Variable memory set to 2000000000 words, buffer space 230000 words + + SETTING BASIS = CC-PVTZ-F12 + + + Using spherical harmonics + + Library entry N S cc-pVTZ-F12 selected for orbital group 1 + Library entry N P cc-pVTZ-F12 selected for orbital group 1 + Library entry N D cc-pVTZ-F12 selected for orbital group 1 + Library entry N F cc-pVTZ-F12 selected for orbital group 1 + Library entry H S cc-pVTZ-F12 selected for orbital group 2 + Library entry H P cc-pVTZ-F12 selected for orbital group 2 + Library entry H D cc-pVTZ-F12 selected for orbital group 2 + + + PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 + + Geometry written to block 1 of record 700 + + + Point group C1 + + + + ATOMIC COORDINATES + + NR ATOM CHARGE X Y Z + + 1 N 7.00 2.549332035 -1.004360113 -0.336690084 + 2 H 1.00 4.386976671 -0.569068423 -0.600905990 + 3 H 1.00 2.401323396 -2.389257320 0.977690278 + 4 N 7.00 1.257495988 1.229550218 0.401723650 + 5 H 1.00 1.196084444 1.381898515 2.308150589 + 6 N 7.00 -1.257467071 1.229546278 -0.401737311 + 7 H 1.00 -1.196047527 1.381861194 -2.308161251 + 8 N 7.00 -2.549345560 -1.004340771 0.336696794 + 9 H 1.00 -4.386959596 -0.568961811 0.600977328 + 10 H 1.00 -2.401485133 -2.389241438 -0.977702304 + + Bond lengths in Bohr (Angstrom) + + 1-2 1.906889276 1-3 1.915056805 1-4 2.684110761 4-5 1.913490281 4-6 2.640187248 + ( 1.009082348) ( 1.013404419) ( 1.420370247) ( 1.012575450) ( 1.397126924) + + 6- 7 1.913484893 6- 8 2.684117416 8- 9 1.906888666 8-10 1.915060718 + ( 1.012572599) ( 1.420373768) ( 1.009082026) ( 1.013406489) + + Bond angles + + 1-4-5 110.84250698 1-4-6 112.00832182 2-1-3 109.55169603 2-1-4 108.17654222 + + 3-1-4 112.07713882 4-6-7 105.82027683 4-6-8 112.00920602 5-4-6 105.82051083 + + 6- 8- 9 108.17540291 6- 8-10 112.07847792 7- 6- 8 110.84217350 9- 8-10 109.55058497 + + NUCLEAR CHARGE: 34 + NUMBER OF PRIMITIVE AOS: 414 + NUMBER OF SYMMETRY AOS: 372 + NUMBER OF CONTRACTIONS: 320 ( 320A ) + NUMBER OF CORE ORBITALS: 4 ( 4A ) + NUMBER OF VALENCE ORBITALS: 22 ( 22A ) + + + NUCLEAR REPULSION ENERGY 139.19462539 + + + Eigenvalues of metric + + 1 0.496E-04 0.663E-04 0.922E-04 0.145E-03 0.183E-03 0.223E-03 0.224E-03 0.266E-03 + + + Contracted 2-electron integrals neglected if value below 1.0D-12 + AO integral compression algorithm 1 Integral accuracy 1.0D-12 + + 6055.264 MB (compressed) written to integral file ( 51.4%) + + + NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1318950480. BUFFER LENGTH: 32768 + NUMBER OF SEGMENTS: 42 SEGMENT LENGTH: 31998710 RECORD LENGTH: 524288 + + Memory used in sort: 32.56 MW + + SORT1 READ 1472898490. AND WROTE 1263573912. INTEGRALS IN 3636 RECORDS. CPU TIME: 17.44 SEC, REAL TIME: 38.60 SEC + SORT2 READ 1263573912. AND WROTE 1318950480. INTEGRALS IN 23099 RECORDS. CPU TIME: 16.85 SEC, REAL TIME: 22.73 SEC + + FILE SIZES: FILE 1: 6079.1 MBYTE, FILE 4: 15250.5 MBYTE, TOTAL: 21329.6 MBYTE + + OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 5527.93 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + PROGRAMS * TOTAL INT + CPU TIMES * 81.98 81.86 + REAL TIME * 174.36 SEC + DISK USED * 21.33 GB + ********************************************************************************************************************************** + + + PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner + + + NUMBER OF ELECTRONS: 17+ 17- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet + CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) + MAX. NUMBER OF ITERATIONS: 60 + INTERPOLATION TYPE: DIIS + INTERPOLATION STEPS: 2 (START) 1 (STEP) + LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) + + + + Orbital guess generated from atomic densities. Full valence occupancy: 26 + + Molecular orbital dump at record 2100.2 + + Initial occupancy: 17 + + ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. + 1 0.000D+00 0.000D+00 -221.23004551 433.679388 -0.00003 -0.66168 0.00002 0 start + 2 0.000D+00 0.311D-02 -221.27643288 433.168658 -0.00002 -0.58394 0.00001 1 diag + 3 0.294D-02 0.928D-03 -221.28016515 433.551953 -0.00002 -0.51476 0.00001 2 diag + 4 0.785D-03 0.370D-03 -221.28088833 433.439349 -0.00002 -0.55694 0.00001 3 diag + 5 0.325D-03 0.967D-04 -221.28095197 433.440625 -0.00002 -0.54724 0.00001 4 diag + 6 0.101D-03 0.170D-04 -221.28095577 433.450333 -0.00002 -0.54940 0.00001 5 diag + 7 0.366D-04 0.529D-05 -221.28095613 433.443071 -0.00002 -0.54941 0.00001 6 diag + 8 0.121D-04 0.209D-05 -221.28095618 433.446205 -0.00002 -0.54960 0.00001 7 diag + 9 0.404D-05 0.645D-06 -221.28095618 433.445266 -0.00002 -0.54962 0.00001 0 orth + + Final occupancy: 17 + + !RHF STATE 1.1 Energy -221.280956182954 + Nuclear energy 139.19462539 + One-electron energy -577.19821448 + Two-electron energy 216.72263291 + Virial quotient -1.00105577 + !RHF STATE 1.1 Dipole moment -0.00002028 -0.54961866 0.00001223 + Dipole moment /Debye -0.00005154 -1.39689978 0.00003108 + + Orbital energies: + + 1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1 + -15.596124 -15.595573 -15.566891 -15.566887 -1.346808 -1.211887 -1.072562 -0.917505 -0.723656 -0.694763 + + 11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 + -0.654415 -0.637656 -0.632248 -0.428784 -0.423876 -0.409918 -0.396920 0.066918 0.067756 + + HOMO 17.1 -0.396920 = -10.8008eV + LUMO 18.1 0.066918 = 1.8209eV + LUMO-HOMO 0.463838 = 12.6217eV + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 19 5527.93 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER + + 2 4 5.00 700 1000 520 2100 + GEOM BASIS MCVARS RHF + + PROGRAMS * TOTAL HF INT + CPU TIMES * 214.71 132.73 81.86 + REAL TIME * 355.08 SEC + DISK USED * 21.33 GB + ********************************************************************************************************************************** + + + PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992 + + CCSD-F12 implementation by H.-J. Werner, 2007 + + Density fitting integral evaluation by F.R. Manby, 2003,2007, G. Knizia, 2010 + + Basis set AUG-CC-PVTZ/JKFIT generated. Number of basis functions: 692 + Basis set CC-PVTZ-F12/OPTRI generated. Number of basis functions: 546 + Basis set AUG-CC-PVTZ/MP2FIT generated. Number of basis functions: 700 + + Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 + + CCSD(T) terms to be evaluated (factor= 1.000) + + + Number of core orbitals: 4 ( 4 ) + Number of closed-shell orbitals: 13 ( 13 ) + Number of external orbitals: 303 ( 303 ) + + Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) + + MP2-F12 correlation treatment (H.-J. Werner, 2006) + ================================================== + + Using MP2-F12 with ansatz 3C(FIX) + + Using projected zeroth-order Hamiltonian (+Z) + + FOCKRIB=T FOCKRIC=T FOCKRIP=T CABSP=T CABSA=T CABSK=T CABSF=T GBC=F EBC=F DMAT=T NOFIK=T NOPAO=1 SOLVE=-1 USEPAO=0 + EXCH_A= T EXCH_B= F EXCH_C= F EXCH_P= F + + Geminal basis: OPTFULL GEM_TYPE=SLATER BETA=1.0 NGEM=6 + + Optimizing Gaussian exponents for each gem_beta + + Geminal optimization for beta= 1.0000 + Weight function: m=0, omega= 1.4646 + + Augmented Hessian optimization of geminal fit. Trust ratio= 0.40000 + Convergence reached after 2 iterations. Final gradient= 8.41D-16, Step= 4.29D-06, Delta= 1.28D-09 + + Alpha: 0.19532 0.81920 2.85917 9.50073 35.69989 197.79328 + Coeff: 0.27070 0.30552 0.18297 0.10986 0.06810 0.04224 + + + All pairs explicitly correlated. Number of r12-pairs: 91 + + Excluding core orbitals from MO domains + + AO(A)-basis ORBITAL loaded. Number of functions: 320 + RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 546 + DF-basis AUG-CC-PVTZ/JKFIT loaded. Number of functions: 692 + + Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 + THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08 + + CPU time for Fock operators 8.35 sec + + Construction of ABS: + Smallest eigenvalue of S 1.14E-04 (threshold= 1.00E-08) + Ratio eigmin/eigmax 1.28E-05 (threshold= 1.00E-09) + Smallest eigenvalue of S kept 1.14E-04 (threshold= 1.14E-04, 0 functions deleted, 546 kept) + + Construction of CABS: + Smallest eigenvalue of S 4.90E-07 (threshold= 1.00E-08) + Ratio eigmin/eigmax 4.90E-07 (threshold= 1.00E-09) + Smallest eigenvalue of S kept 4.90E-07 (threshold= 4.90E-07, 0 functions deleted, 546 kept) + + CPU time for CABS singles 0.25 sec + + CABS-singles contribution of -0.00270998 patched into reference energy. + New reference energy -221.28366616 + + AO(A)-basis ORBITAL loaded. Number of functions: 320 + RI(R)-basis CC-PVTZ-F12/OPTRI loaded. Number of functions: 546 + DF-basis AUG-CC-PVTZ/MP2FIT loaded. Number of functions: 700 + + Screening thresholds: THRAO= 1.00D-10 THRMO= 1.00D-09 THRPROD= 1.00D-09 + THRSW= 1.00D-05 THROV= 1.00D-12 THRAOF12= 1.00D-08 + + CPU time for 3-index integral evaluation 18.04 sec + CPU time for first half transformation 1.58 sec (16307.2 MFLOP/sec) + CPU time for second half transformation 0.11 sec ( 6300.5 MFLOP/sec) + CPU time for sorting 0.14 sec + CPU time for fitting 0.32 sec (36508.1 MFLOP/sec) + CPU time for tilde quantities 0.36 sec (43174.4 MFLOP/sec) + CPU time for assembly 5.49 sec (41253.8 MFLOP/sec) + CPU time for tranop_f12 7.31 sec (41257.4 MFLOP/sec) + CPU time for f12 integrals (total) 42.07 sec, Elapsed time: 51.44 sec + CPU time for f12 matrices (total) 2.97 sec, Elapsed time: 4.85 sec + + Diagonal F12 approximation with fixed coefficients: TSING= 0.500, TTRIP= 0.250 (scaled by -1/beta) + + DF-MP2-F12 energy corrections: + ============================== + Approx. Singlet Triplet Total + DF-MP2-F12/3*C(DX,FIX) -0.069228063438 -0.007803977266 -0.077032040704 + DF-MP2-F12/3*C(FIX) -0.065989070338 -0.007593944296 -0.073583014634 + DF-MP2-F12/3C(FIX) -0.066462544179 -0.007938381221 -0.074400925400 + + DF-MP2-F12 correlation energies: + ================================ + Approx. Singlet Triplet Ecorr Total Energy + DF-MP2 -0.564873786501 -0.324096821070 -0.888970607571 -222.172636769666 + DF-MP2-F12/3*C(DX,FIX) -0.634101849939 -0.331900798336 -0.966002648275 -222.249668810370 + DF-MP2-F12/3*C(FIX) -0.630862856839 -0.331690765366 -0.962553622205 -222.246219784300 + DF-MP2-F12/3C(FIX) -0.631336330680 -0.332035202291 -0.963371532971 -222.247037695066 + + SCS-DF-MP2 energies (F_SING= 1.20000 F_TRIP= 0.62222 F_PARALLEL= 0.33333): + ============================================================================ + SCS-DF-MP2 -0.879508788022 -222.163174950118 + SCS-DF-MP2-F12/3*C(DX,FIX) -0.967438272225 -222.251104434320 + SCS-DF-MP2-F12/3*C(FIX) -0.963420793323 -222.247086955419 + SCS-DF-MP2-F12/3C(FIX) -0.964203278242 -222.247869440337 + Symmetry transformation completed. + + Number of N-1 electron functions: 13 + Number of N-2 electron functions: 91 + Number of singly external CSFs: 3939 + Number of doubly external CSFs: 7759830 + Total number of CSFs: 7763770 + + Length of J-op integral file: 1.08 GB + Length of K-op integral file: 1.28 GB + Length of 3-ext integral record: 0.00 MB + + Memory could be reduced to 451.34 Mwords without degradation in triples + + Integral transformation finished. Total CPU: 72.06 sec, npass= 1 Memory used: 247.74 MW + + Reference energy: -221.28366616 + + Adding F12 terms to K(Cij), methodcc=4, factor= 1.0 + + ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME TIME/IT + 1 1.23872402 -0.89752398 -222.18119014 -0.00841835 0.01307270 0.31D-02 0.38D-02 1 1 215.04 93.78 + 2 1.25299210 -0.89808002 -222.18174619 -0.00055605 -0.01764457 0.75D-04 0.46D-03 2 2 305.12 96.12 + 3 1.25840161 -0.89838460 -222.18205077 -0.00030458 -0.00333380 0.51D-04 0.31D-04 3 3 394.87 95.71 + 4 1.26068520 -0.89846688 -222.18213305 -0.00008228 -0.00126912 0.58D-05 0.38D-05 4 4 484.05 95.50 + 5 1.26131744 -0.89848253 -222.18214869 -0.00001565 -0.00015838 0.18D-05 0.38D-06 5 5 573.50 96.12 + 6 1.26154930 -0.89847406 -222.18214022 0.00000847 -0.00002031 0.23D-06 0.61D-07 6 6 662.67 95.48 + 7 1.26162580 -0.89847043 -222.18213659 0.00000363 -0.00000989 0.22D-07 0.89D-08 6 1 751.94 95.61 + 8 1.26164188 -0.89847050 -222.18213667 -0.00000008 -0.00000024 0.37D-08 0.13D-08 6 3 842.43 95.65 + 9 1.26164958 -0.89847019 -222.18213636 0.00000031 -0.00000163 0.49D-09 0.18D-09 6 2 931.54 95.32 + + Norm of t1 vector: 0.07750381 S-energy: 0.00000001 T1 diagnostic: 0.01074784 + D1 diagnostic: 0.02651048 + + + Total CPU time for triples: 2144.98 sec + + + RESULTS + ======= + + Reference energy -221.280956182952 + F12 singles correction -0.002709979144 + + F12 singles corrections added to reference energy + + New reference energy -221.283666162095 + + F12a singlet correction -0.065446453167 + F12a triplet correction -0.007588360633 + F12a total correction -0.073034813801 + + F12a corrections for ansatz F12/3C(FIX) added to CCSD energy + + CCSD-F12a singlet pair energy -0.673311737212 + CCSD-F12a triplet pair energy -0.298193276026 + CCSD-F12a correlation energy -0.971505007094 + + Triples (T) contribution -0.037881976808 + Total correlation energy -1.009386983902 + + CCSD-F12a total energy -222.255171169189 + CCSD[T]-F12a energy -222.294073492707 + CCSD-T-F12a energy -222.292621039899 + !CCSD(T)-F12a total energy -222.293053145997 + + Timing summary (sec): + + STEP CPU(USER) SYS CPU(TOT) WALL + Transformation 72.94 4.34 77.28 77.28 + CCSD iterations 804.06 22.50 826.56 859.92 + Triples 2144.98 57.65 2202.63 2202.64 + MP2-F12 54.60 6.11 60.71 86.83 + + Program statistics: + + Available memory in ccsd: 1999998769 + Min. memory needed in ccsd: 19614516 + Max. memory used in ccsd: 26641874 + Max. memory used in cckext: 19531381 ( 9 integral passes) + + + + ********************************************************************************************************************************** + DATASETS * FILE NREC LENGTH (MB) RECORD NAMES + 1 20 7092.83 500 610 700 900 950 970 1000 129 960 1100 + VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S + 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 + T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP + + 2 6 7.06 700 1000 520 2100 7360 7350 + GEOM BASIS MCVARS RHF F12ABS EF12 + + PROGRAMS * TOTAL CCSD(T) HF INT + CPU TIMES * 3291.35 3076.63 132.73 81.86 + REAL TIME * 3583.99 SEC + DISK USED * 21.33 GB + ********************************************************************************************************************************** + + CCSD(T)-F12A/cc-pVTZ-F12 energy= -222.293053145997 + + CCSD(T)-F12A HF-SCF + -222.29305315 -221.28095618 + ********************************************************************************************************************************** + Molpro calculation terminated + Variable memory released diff --git a/examples/arkane/species/N4H6/input.py b/examples/arkane/species/N4H6/input.py new file mode 100644 index 0000000000..faeec1b0be --- /dev/null +++ b/examples/arkane/species/N4H6/input.py @@ -0,0 +1,13 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +title = 'N4H6 thermo' + +modelChemistry = "CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311+G(3df,2p)" + +useHinderedRotors = True +useBondCorrections = True + +species('N4H6','N4H6/N4H6.py') + +thermo('N4H6', 'NASA') diff --git a/examples/arkane/species/Toulene_Free_Rotor/toluene_FreeRotor.py b/examples/arkane/species/Toulene_Free_Rotor/toluene_FreeRotor.py index 024011b0b3..b8c1893fbc 100755 --- a/examples/arkane/species/Toulene_Free_Rotor/toluene_FreeRotor.py +++ b/examples/arkane/species/Toulene_Free_Rotor/toluene_FreeRotor.py @@ -7,8 +7,6 @@ 'C=C': 3, } -linear = False - externalSymmetry = 1 spinMultiplicity = 1 diff --git a/examples/arkane/species/Toulene_Hindered_Rotor/toluene_HinderedRotor.py b/examples/arkane/species/Toulene_Hindered_Rotor/toluene_HinderedRotor.py index 43eeb050bc..7cd698c9c1 100755 --- a/examples/arkane/species/Toulene_Hindered_Rotor/toluene_HinderedRotor.py +++ b/examples/arkane/species/Toulene_Hindered_Rotor/toluene_HinderedRotor.py @@ -7,8 +7,6 @@ 'C=C': 3, } -linear = False - externalSymmetry = 1 spinMultiplicity = 1 diff --git a/examples/rmg/catalysis/ch4_o2/input.py b/examples/rmg/catalysis/ch4_o2/input.py new file mode 100644 index 0000000000..e66682e702 --- /dev/null +++ b/examples/rmg/catalysis/ch4_o2/input.py @@ -0,0 +1,86 @@ +# Data sources +database( + thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo'], # 'surfaceThermoPt' is the default. Thermo data is derived using bindingEnergies for other metals + reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006', False)], # when Ni is used change the library to Surface/Deutschmann_Ni + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies = ['surface','default'], + kineticsEstimator = 'rate rules', + +) + +catalystProperties( + bindingEnergies = { # default values for Pt(111) + 'H': (-2.479, 'eV/molecule'), + 'O': (-3.586, 'eV/molecule'), + 'C': (-6.750, 'eV/molecule'), + 'N': (-4.352, 'eV/molecule'), + }, + surfaceSiteDensity=(2.72e-9, 'mol/cm^2'), # Default for Pt(111) +) + +species( + label='CH4', + reactive=True, + structure=SMILES("[CH4]"), +) + +species( + label='O2', + reactive=True, + structure=adjacencyList( + """ +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +"""), +) + +species( + label='N2', + reactive=False, + structure=SMILES("N#N"), +) + +species( + label='vacantX', + reactive=True, + structure=adjacencyList("1 X u0"), +) +#---------- +# Reaction systems +surfaceReactor( + temperature=(800,'K'), + initialPressure=(1.0, 'bar'), + initialGasMoleFractions={ + "CH4": 0.1, + "O2": 0.2, + "N2": 0.7, + }, + initialSurfaceCoverages={ + "vacantX": 1.0, + }, + surfaceVolumeRatio=(1.e5, 'm^-1'), + terminationConversion = { "CH4":0.99,}, + terminationTime=(0.1, 's'), +) + +simulator( + atol=1e-18, + rtol=1e-12, +) + +model( + toleranceKeepInEdge=0.0, + toleranceMoveToCore=1e-5, + toleranceInterruptSimulation=0.1, + maximumEdgeSpecies=100000, +) + +options( + units='si', + saveRestartPeriod=None, + generateOutputHTML=True, + generatePlots=False, # Enable to make plots of core and edge size etc. But takes a lot of the total runtime! + saveEdgeSpecies=True, + saveSimulationProfiles=True, +) diff --git a/examples/rmg/catalysis/methane_steam/input.py b/examples/rmg/catalysis/methane_steam/input.py new file mode 100644 index 0000000000..484d723cd6 --- /dev/null +++ b/examples/rmg/catalysis/methane_steam/input.py @@ -0,0 +1,203 @@ +# Data sources +database( + thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC'], + reactionLibraries = [('Surface/Deutschmann_Ni', True)], # when Pt is used change the library to Surface/CPOX_Pt/Deutschmann2006 + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies = ['surface','default'], + kineticsEstimator = 'rate rules', +) + +catalystProperties( + bindingEnergies = { # values for Ni(111) + 'H': (-2.778, 'eV/molecule'), + 'O': (-4.485, 'eV/molecule'), + 'C': (-5.997, 'eV/molecule'), + 'N': (-4.352, 'eV/molecule'), # Unknown! don't use with Nitrogen adsorbates! + }, + surfaceSiteDensity=(2.9e-9, 'mol/cm^2'), # values for Ni(111) +) + +# List of species + +species( + label='CH4', + reactive=True, + structure=SMILES("[CH4]"), +) + +#species( +# label='water', +# reactive=True, +# structure=adjacencyList( +# """ +#1 O u0 p2 {2,S} {3,S} {4,vdW} +#2 H u0 p0 {1,S} +#3 H u0 p0 {1,S} +#4 X u0 p0 {1,vdW} +#"""), +#) + +#species( +# label='c2h4', +# reactive=True, +# structure=adjacencyList( +# """ +#1 C u0 p0 c0 {2,D} {3,S} {4,S} +#2 C u0 p0 c0 {1,D} {5,S} {6,S} +#3 H u0 p0 c0 {1,S} +#4 H u0 p0 c0 {1,S} +#5 H u0 p0 c0 {2,S} +#6 H u0 p0 c0 {2,S} +#"""), +#) + +species( + label='O2', + reactive=True, + structure=adjacencyList( + """ +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +"""), +) + +species( + label='CO2', + reactive=True, + structure=SMILES("O=C=O"), +) + +species( + label='H2O', + reactive=True, + structure=SMILES("O"), +) + +species( + label='H2', + reactive=True, + structure=SMILES("[H][H]"), +) + +species( + label='CO', + reactive=True, + structure=SMILES("[C-]#[O+]"), +) + +species( + label='C2H6', + reactive=True, + structure=SMILES("CC"), +) + +species( + label='CH2O', + reactive=True, + structure=SMILES("C=O"), +) + +species( + label='CH3', + reactive=True, + structure=SMILES("[CH3]"), +) + +species( + label='C3H8', + reactive=True, + structure=SMILES("CCC"), +) + +species( + label='H', + reactive=True, + structure=SMILES("[H]"), +) + +species( + label='C2H5', + reactive=True, + structure=SMILES("C[CH2]"), +) + +species( + label='CH3OH', + reactive=True, + structure=SMILES("CO"), +) + +species( + label='HCO', + reactive=True, + structure=SMILES("[CH]=O"), +) + +species( + label='CH3CHO', + reactive=True, + structure=SMILES("CC=O"), +) + +species( + label='OH', + reactive=True, + structure=SMILES("[OH]"), +) + +species( + label='C2H4', + reactive=True, + structure=SMILES("C=C"), +) + +#------- +species( + label='site', + reactive=True, + structure=adjacencyList("1 X u0"), +) +#---------- +# Reaction systems +surfaceReactor( + temperature=(1000,'K'), + initialPressure=(1.0, 'bar'), + initialGasMoleFractions={ + "CH4": 1.0, + "O2": 0.0, + "CO2": 1.2, + "H2O": 1.2, + "H2": 0.0, + "CH3OH": 0.0, + "C2H4": 0.0, + }, + initialSurfaceCoverages={ + "site": 1.0, + }, + surfaceVolumeRatio=(1.e5, 'm^-1'), + terminationConversion = { "CH4":0.9,}, + terminationTime=(0.01, 's'), +) + +simulator( + atol=1e-18, + rtol=1e-12, +) + +model( + toleranceKeepInEdge=0.0, + toleranceMoveToCore=1e-6, + toleranceInterruptSimulation=0.1, + maximumEdgeSpecies=100000 +) + +options( + units='si', + saveRestartPeriod=None, + generateOutputHTML=True, + generatePlots=False, # Enable to make plots of core and edge size etc.. But takes a lot of the total runtime! + saveEdgeSpecies=True, + saveSimulationProfiles=True, + verboseComments=True, +) diff --git a/external/cinfony/webel.py b/external/cinfony/webel.py deleted file mode 100644 index 565d63106f..0000000000 --- a/external/cinfony/webel.py +++ /dev/null @@ -1,373 +0,0 @@ -""" -webel - A Cinfony module that runs entirely on web services - -webel can be used from all of CPython, Jython and IronPython. - -Global variables: - informats - a dictionary of supported input formats - outformats - a dictionary of supported output formats - fps - a list of supported fingerprint types -""" - -import re -import os -import urllib2 -import StringIO - -try: - import Tkinter as tk - import Image as PIL - import ImageTk as piltk -except ImportError: - tk = None - -informats = {"smi":"SMILES", "inchikey":"InChIKey", "inchi":"InChI", - "name":"Common name"} -"""A dictionary of supported input formats""" -outformats = {"smi":"SMILES", "cdxml":"ChemDraw XML", "inchi":"InChI", - "sdf":"Symyx SDF", "names":"Common names", "inchikey":"InChIKey", - "alc":"Alchemy", "cerius":"MSI Cerius II", "charmm":"CHARMM", - "cif":"Crystallographic Information File", - "cml":"Chemical Markup Language", "ctx":"Gasteiger Clear Text", - "gjf":"Gaussian job file", "gromacs":"GROMACS", - "hyperchem":"HyperChem", "jme":"Java Molecule Editor", - "maestro":"Schrodinger MacroModel", - "mol":"Symyx mol", "mol2":"Tripos Sybyl MOL2", - "mrv":"ChemAxon MRV", "pdb":"Protein Data Bank", - "sdf3000":"Symyx SDF3000", "sln":"Sybl line notation", - "xyz":"XYZ", "iupac":"IUPAC name"} -"""A dictionary of supported output formats""" - -fps = ["std", "maccs", "estate"] -"""A list of supported fingerprint types""" - -# The following function is taken from urllib.py in the IronPython dist -def _quo(text, safe="/"): - always_safe = ('ABCDEFGHIJKLMNOPQRSTUVWXYZ' - 'abcdefghijklmnopqrstuvwxyz' - '0123456789' '_.-') - _safemaps = {} - cachekey = (safe, always_safe) - try: - safe_map = _safemaps[cachekey] - except KeyError: - safe += always_safe - safe_map = {} - for i in range(256): - c = chr(i) - safe_map[c] = (c in safe) and c or ('%%%02X' % i) - _safemaps[cachekey] = safe_map - res = map(safe_map.__getitem__, text) - return ''.join(res) - -def _makeserver(serverurl): - """Curry the name of the server""" - def server(*urlcomponents): - url = "%s/" % serverurl + "/".join(urlcomponents) - resp = urllib2.urlopen(url) - return resp.read() - return server - -rajweb = _makeserver("http://ws1.bmc.uu.se:8182/cdk") -nci = _makeserver("http://cactus.nci.nih.gov/chemical/structure") - -_descs = None # Cache the list of descriptors -def getdescs(): - """Return a list of supported descriptor types""" - global _descs - if not _descs: - response = rajweb("descriptors").rstrip() - _descs = [x.split(".")[-1] for x in response.split("\n")] - return _descs - -def readstring(format, string): - """Read in a molecule from a string. - - Required parameters: - format - see the informats variable for a list of available - input formats - string - - Note: For InChIKeys a list of molecules is returned. - - Example: - >>> input = "C1=CC=CS1" - >>> mymol = readstring("smi", input) - """ - format = format.lower() - if not format in informats: - raise ValueError("%s is not a recognised Webel format" % format) - - if format != "smi": - smiles = nci(_quo(string), "smiles").rstrip() - else: - smiles = string - if format == "inchikey": - return [Molecule(smile) for smile in smiles.split("\n")] - else: - mol = Molecule(smiles) - if format == "name": - mol.title = string - return mol - -class Outputfile(object): - """Represent a file to which *output* is to be sent. - - Although it's possible to write a single molecule to a file by - calling the write() method of a molecule, if multiple molecules - are to be written to the same file you should use the Outputfile - class. - - Required parameters: - format - see the outformats variable for a list of available - output formats - filename - - Optional parameters: - overwrite -- if the output file already exists, should it - be overwritten? (default is False) - - Methods: - write(molecule) - close() - """ - def __init__(self, format, filename, overwrite=False): - self.format = format.lower() - self.filename = filename - if not overwrite and os.path.isfile(self.filename): - raise IOError("%s already exists. Use 'overwrite=True' to overwrite it." % self.filename) - if not format in outformats: - raise ValueError("%s is not a recognised Webel format" % format) - self.file = open(filename, "w") - - def write(self, molecule): - """Write a molecule to the output file. - - Required parameters: - molecule - """ - if self.file.closed: - raise IOError("Outputfile instance is closed.") - output = molecule.write(self.format) - print >> self.file, output - - def close(self): - """Close the Outputfile to further writing.""" - self.file.close() - -class Molecule(object): - """Represent a Webel Molecule. - - Required parameter: - smiles -- a SMILES string or any type of cinfony Molecule - - Attributes: - formula, molwt, title - - Methods: - calcfp(), calcdesc(), draw(), write() - - The underlying SMILES string can be accessed using the attribute: - smiles - """ - _cinfony = True - - def __init__(self, smiles): - - if hasattr(smiles, "_cinfony"): - a, b = smiles._exchange - if a == 0: - smiles = b - else: - # Must convert to SMILES - smiles = smiles.write("smi").split()[0] - - self.smiles = smiles - self.title = "" - - @property - def formula(self): return rajweb("mf", _quo(self.smiles)) - @property - def molwt(self): return float(rajweb("mw", _quo(self.smiles))) - @property - def _exchange(self): - return (0, self.smiles) - - def calcdesc(self, descnames=[]): - """Calculate descriptor values. - - Optional parameter: - descnames -- a list of names of descriptors - - If descnames is not specified, all available descriptors are - calculated. See the descs variable for a list of available - descriptors. - """ - if not descnames: - descnames = getdescs() - else: - for descname in descnames: - if descname not in getdescs(): - raise ValueError("%s is not a recognised Webel descriptor type" % descname) - ans = {} - p = re.compile("""Descriptor parent="(\w*)" name="([\w\-\+\d]*)" value="([\d\.]*)""") - for descname in descnames: - longname = "org.openscience.cdk.qsar.descriptors.molecular." + descname - response = rajweb("descriptor", longname, _quo(self.smiles)) - for match in p.findall(response): - if match[2]: - ans["%s_%s" % (match[0], match[1])] = float(match[2]) - return ans - - def calcfp(self, fptype="std"): - """Calculate a molecular fingerprint. - - Optional parameters: - fptype -- the fingerprint type (default is "std"). See the - fps variable for a list of of available fingerprint - types. - """ - fptype = fptype.lower() - if fptype not in fps: - raise ValueError("%s is not a recognised Webel Fingerprint type" % fptype) - fp = rajweb("fingerprint/%s/%s" % (fptype, _quo(self.smiles))).rstrip() - return Fingerprint(fp) - - def write(self, format="smi", filename=None, overwrite=False): - """Write the molecule to a file or return a string. - - Optional parameters: - format -- see the informats variable for a list of available - output formats (default is "smi") - filename -- default is None - overwite -- if the output file already exists, should it - be overwritten? (default is False) - - If a filename is specified, the result is written to a file. - Otherwise, a string is returned containing the result. - - To write multiple molecules to the same file you should use - the Outputfile class. - """ - format = format.lower() - if not format in outformats: - raise ValueError("%s is not a recognised Webel format" % format) - if format == "smi": - output = self.smiles - elif format == "names": - try: - output = nci(_quo(self.smiles), "%s" % format).rstrip().split("\n") - except urllib2.URLError, e: - if e.code == 404: - output = [] - elif format in ['inchi', 'inchikey']: - format = "std" + format - output = nci(_quo(self.smiles), "%s" % format).rstrip() - elif format == 'iupac': - format = format + "_name" - try: - output = nci(_quo(self.smiles), "%s" % format).rstrip() - except urllib2.URLError, e: - if e.code == 404: - output = "" - else: - output = nci(_quo(self.smiles), "file?format=%s" % format).rstrip() - - if filename: - if not overwrite and os.path.isfile(filename): - raise IOError("%s already exists. Use 'overwrite=True' to overwrite it." % filename) - outputfile = open(filename, "w") - print >> outputfile, output - outputfile.close() - else: - return output - - def __str__(self): - return self.write() - - def draw(self, show=True, filename=None): - """Create a 2D depiction of the molecule. - - Optional parameters: - show -- display on screen (default is True) - filename -- write to file (default is None) - - Tkinter and Python Imaging Library are required for - image display. - """ - imagedata = nci(_quo(self.smiles), "image") - if filename: - print >> open(filename, "wb"), imagedata - if show: - if not tk: - errormessage = ("Tkinter or Python Imaging " - "Library not found, but is required for image " - "display. See installation instructions for " - "more information.") - raise ImportError, errormessage - root = tk.Tk() - root.title(self.smiles) - frame = tk.Frame(root, colormap="new", visual='truecolor').pack() - image = PIL.open(StringIO.StringIO(imagedata)) - imagedata = piltk.PhotoImage(image) - label = tk.Label(frame, image=imagedata).pack() - quitbutton = tk.Button(root, text="Close", command=root.destroy).pack(fill=tk.X) - root.mainloop() - -class Fingerprint(object): - """A Molecular Fingerprint. - - Required parameters: - fingerprint -- a string of 0's and 1's representing a binary fingerprint - - Attributes: - fp -- the underlying fingerprint object - bits -- a list of bits set in the Fingerprint - - Methods: - The "|" operator can be used to calculate the Tanimoto coeff. For example, - given two Fingerprints 'a', and 'b', the Tanimoto coefficient is given by: - tanimoto = a | b - """ - def __init__(self, fingerprint): - self.fp = fingerprint - def __or__(self, other): - mybits = set(self.bits) - otherbits = set(other.bits) - return len(mybits&otherbits) / float(len(mybits|otherbits)) - @property - def bits(self): - return [i for i,x in enumerate(self.fp) if x=="1"] - def __str__(self): - return self.fp - -class Smarts(object): - """A Smarts Pattern Matcher - - Required parameters: - smartspattern - - Methods: - match(molecule) - - Example: - >>> mol = readstring("smi","CCN(CC)CC") # triethylamine - >>> smarts = Smarts("[#6][#6]") # Matches an ethyl group - >>> smarts.match(mol) - True - """ - def __init__(self, smartspattern): - """Initialise with a SMARTS pattern.""" - self.pat = smartspattern - def match(self, molecule): - """Does a SMARTS pattern match a particular molecule? - - Required parameters: - molecule - """ - resp = rajweb("substruct", _quo(molecule.smiles), _quo(self.pat)).rstrip() - return resp == "true" - -if __name__=="__main__": #pragma: no cover - import doctest - doctest.run_docstring_examples(rajweb, globals()) diff --git a/ipython/canteraSensitivityComparison.ipynb b/ipython/canteraSensitivityComparison.ipynb index c89bc7e56d..0569b101d8 100644 --- a/ipython/canteraSensitivityComparison.ipynb +++ b/ipython/canteraSensitivityComparison.ipynb @@ -11,38 +11,31 @@ "Cantera version >= 2.3.0 is required" ] }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Let's check what version of Cantera you have installed" - ] - }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "import cantera\n", - "print cantera.__version__" + "print cantera.__version__ # Check Cantera version" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "from rmgpy.chemkin import *\n", - "from rmgpy.tools.canteraModel import *\n", - "from rmgpy.tools.plot import parseCSVData\n", + "import shutil\n", + "\n", + "from IPython.display import display, Image\n", + "\n", + "from rmgpy.chemkin import loadChemkinFile\n", "from rmgpy.species import Species\n", - "from IPython.display import display, Image" + "from rmgpy.tools.canteraModel import Cantera, getRMGSpeciesFromUserSpecies\n", + "from rmgpy.tools.plot import SimulationPlot, ReactionSensitivityPlot, parseCSVData\n", + "from rmgpy.tools.simulate import run_simulation" ] }, { @@ -55,14 +48,12 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ - "speciesList, reactionList = loadChemkinFile('data/minimal_model/chem_annotated.inp',\n", - " 'data/minimal_model/species_dictionary.txt',\n", - " 'data/minimal_model/tran.dat')" + "speciesList, reactionList = loadChemkinFile('./data/ethane_model/chem_annotated.inp',\n", + " './data/ethane_model/species_dictionary.txt',\n", + " './data/ethane_model/tran.dat')" ] }, { @@ -75,9 +66,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "# Find the species: ethane and methane\n", @@ -91,17 +80,15 @@ "#reactorTypeList = ['IdealGasReactor']\n", "reactorTypeList = ['IdealGasConstPressureTemperatureReactor']\n", "molFracList=[{ethane: 1}]\n", - "Tlist = ([1300],'K')#,1500,2000],'K')\n", - "Plist = ([1],'atm')\n", + "Tlist = ([1300], 'K')\n", + "Plist = ([1], 'bar')\n", "reactionTimeList = ([0.5], 'ms')" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "# Create cantera object, loading in the species and reactions\n", @@ -115,23 +102,22 @@ "#job.loadChemkinModel('data/minimal_model/chem_annotated.inp',transportFile='data/minimal_model/tran.dat')\n", "\n", "# Generate the conditions based on the settings we declared earlier\n", - "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)\n", - "# Simulate and plot\n", - "alldata = job.simulate()\n", - "job.plot(alldata)" + "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ + "# Simulate and plot\n", + "alldata = job.simulate()\n", + "job.plot(alldata)\n", + "\n", "# Show the plots in the ipython notebook\n", "for i, condition in enumerate(job.conditions):\n", - " print 'Cantera Simulation: Condition {0} Mole Fractions'.format(i+1)\n", + " print 'Cantera Simulation: Condition {0} Species Mole Fractions'.format(i+1)\n", " display(Image(filename=\"temp/{0}_mole_fractions.png\".format(i+1)))\n", " \n", " print 'Cantera Simulation: Condition {0} Ethane Reaction Sensitivity'.format(i+1)\n", @@ -142,111 +128,59 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": true + "scrolled": true }, "outputs": [], "source": [ - "# Let's compare against the same simulation in RMG\n", - "# Create an input file\n", - "\n", - "input = '''\n", - "database(\n", - " thermoLibraries = ['primaryThermoLibrary'],\n", - " reactionLibraries = [],\n", - " seedMechanisms = [],\n", - " kineticsDepositories = 'default',\n", - " kineticsFamilies = 'default',\n", - " kineticsEstimator = 'rate rules',\n", - ")\n", - "\n", - "species(\n", - " label = \"ethane\",\n", - " structure = SMILES(\"CC\"))\n", - "\n", - "species(\n", - " label = \"methane\",\n", - " structure = SMILES(\"C\"))\n", + "# Copy example input file to temp folder\n", + "shutil.copy('./data/ethane_model/input.py', './temp')\n", "\n", - "simpleReactor(\n", - " temperature = (1300,\"K\"), \n", - " pressure = (1,\"atm\"),\n", - " initialMoleFractions={\n", - " \"ethane\": 1\n", - " },\n", - " terminationTime = (0.5,\"ms\"),\n", - " sensitivity=['ethane','methane']\n", - ")\n", - "\n", - "model(\n", - " toleranceMoveToCore = 0.04,\n", - ")\n", - "\n", - "options(\n", - " saveSimulationProfiles = True,\n", - ")\n", - "\n", - "'''\n", - "f = open('temp/temp_input.py', 'wb')\n", - "f.write(input)\n", - "f.close()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "from rmgpy.tools.sensitivity import runSensitivity\n", - "runSensitivity('temp/temp_input.py', 'data/minimal_model/chem_annotated.inp', 'data/minimal_model/species_dictionary.txt')" + "# We can run the same simulation using RMG's native solver\n", + "run_simulation(\n", + " './temp/input.py',\n", + " './data/ethane_model/chem_annotated.inp',\n", + " './data/ethane_model/species_dictionary.txt',\n", + ")" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "print 'RMG Native Simulation: Species Mole Fractions'\n", - "display(Image(filename=\"temp/solver/simulation_1_19.png\"))\n", + "display(Image(filename=\"./temp/solver/simulation_1_27.png\"))\n", "\n", "print 'RMG Native Simulation: Ethane Reaction Sensitivity'\n", - "display(Image(filename=\"temp/solver/sensitivity_1_SPC_1_reactions.png\"))\n" + "display(Image(filename=\"./temp/solver/sensitivity_1_SPC_1_reactions.png\"))" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "# Let's also compare against the same simulation and sensitivity analysis that was conducted in CHEMKIN\n", "# and saved as a .csv file\n", - "time, dataList = parseCSVData('data/minimal_model/chemkin_mole_fractions.csv')\n", - "SimulationPlot(xVar=time,yVar=dataList).plot('temp/chemkin_mole_fractions.png')\n", - "print 'CHEMKIN Simulation: Mole Fractions'\n", - "display(Image(filename=\"temp/chemkin_mole_fractions.png\"))" + "time, dataList = parseCSVData('./data/ethane_model/chemkin_mole_fractions.csv')\n", + "SimulationPlot(xVar=time, yVar=dataList, numSpecies=10).plot('./temp/chemkin_mole_fractions.png')\n", + "print 'CHEMKIN Simulation: Species Mole Fractions'\n", + "display(Image(filename=\"./temp/chemkin_mole_fractions.png\"))\n", + "\n", + "time, dataList = parseCSVData('./data/ethane_model/chemkin_sensitivity_ethane.csv')\n", + "ReactionSensitivityPlot(xVar=time, yVar=dataList, numReactions=10).barplot('./temp/chemkin_sensitivity_ethane.png')\n", + "print 'CHEMKIN Simulation: Ethane Reaction Sensitivity'\n", + "display(Image(filename=\"./temp/chemkin_sensitivity_ethane.png\"))" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], - "source": [ - "time, dataList = parseCSVData('data/minimal_model/chemkin_sensitivity_ethane.csv')\n", - "ReactionSensitivityPlot(xVar=time,yVar=dataList).barplot('temp/chemkin_ethane_sensitivity.png')\n", - "print 'CHEMKIN Simulation: Ethane Reaction Sensitivity'\n", - "display(Image(filename=\"temp/chemkin_ethane_sensitivity.png\"))" - ] + "source": [] } ], "metadata": { @@ -265,9 +199,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.11" + "version": "2.7.15" } }, "nbformat": 4, - "nbformat_minor": 0 + "nbformat_minor": 1 } diff --git a/ipython/canteraSimulation.ipynb b/ipython/canteraSimulation.ipynb index bb949217f6..94b3982856 100644 --- a/ipython/canteraSimulation.ipynb +++ b/ipython/canteraSimulation.ipynb @@ -13,10 +13,11 @@ "metadata": {}, "outputs": [], "source": [ - "from rmgpy.chemkin import *\n", - "from rmgpy.tools.canteraModel import *\n", - "from rmgpy.species import Species\n", - "from IPython.display import display, Image" + "from IPython.display import display, Image\n", + "\n", + "from rmgpy.chemkin import loadChemkinFile\n", + "from rmgpy.tools.canteraModel import Cantera, getRMGSpeciesFromUserSpecies\n", + "from rmgpy.species import Species" ] }, { @@ -32,9 +33,9 @@ "metadata": {}, "outputs": [], "source": [ - "speciesList, reactionList = loadChemkinFile('data/minimal_model/chem_annotated.inp',\n", - " 'data/minimal_model/species_dictionary.txt',\n", - " 'data/minimal_model/tran.dat')" + "speciesList, reactionList = loadChemkinFile('data/ethane_model/chem_annotated.inp',\n", + " 'data/ethane_model/species_dictionary.txt',\n", + " 'data/ethane_model/tran.dat')" ] }, { @@ -57,8 +58,8 @@ "\n", "reactorTypeList = ['IdealGasReactor']\n", "molFracList=[{ethane: 1}]\n", - "Tlist = ([1300,1500,2000],'K')\n", - "Plist = ([1],'atm')\n", + "Tlist = ([1300,1500,2000], 'K')\n", + "Plist = ([1], 'bar')\n", "reactionTimeList = ([0.5], 'ms')" ] }, @@ -79,10 +80,23 @@ "#job.loadChemkinModel('data/minimal_model/chem_annotated.inp',transportFile='data/minimal_model/tran.dat')\n", "\n", "# Generate the conditions based on the settings we declared earlier\n", - "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)\n", + "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ "# Simulate and plot\n", "alldata = job.simulate()\n", - "job.plot(alldata)" + "job.plot(alldata)\n", + "\n", + "# Show the plots in the ipython notebook\n", + "for i, condition in enumerate(job.conditions):\n", + " print 'Condition {0}'.format(i+1)\n", + " display(Image(filename=\"temp/{0}_mole_fractions.png\".format(i+1)))" ] }, { @@ -91,7 +105,7 @@ "metadata": {}, "outputs": [], "source": [ - "# We can view the cantera model Solution's species and reactions\n", + "# We can get the cantera model Solution's species and reactions\n", "ctSpecies = job.model.species()\n", "ctReactions = job.model.reactions()\n", "\n", @@ -147,11 +161,22 @@ "metadata": {}, "outputs": [], "source": [ + "# Simulate and plot\n", + "alldata = job.simulate()\n", + "job.plot(alldata)\n", + "\n", "# Show the plots in the ipython notebook\n", "for i, condition in enumerate(job.conditions):\n", " print 'Condition {0}'.format(i+1)\n", " display(Image(filename=\"temp/{0}_mole_fractions.png\".format(i+1)))" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -163,16 +188,16 @@ "language_info": { "codemirror_mode": { "name": "ipython", - "version": 2.0 + "version": 2 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.11" + "version": "2.7.15" } }, "nbformat": 4, - "nbformat_minor": 0 -} \ No newline at end of file + "nbformat_minor": 1 +} diff --git a/ipython/combustion_model_and_ignition_delay_demo.ipynb b/ipython/combustion_model_and_ignition_delay_demo.ipynb index b8c51dd129..bc8c5e8bff 100644 --- a/ipython/combustion_model_and_ignition_delay_demo.ipynb +++ b/ipython/combustion_model_and_ignition_delay_demo.ipynb @@ -19,26 +19,25 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "Fuel = 'CCO'\n", - "Equivalence_Ratio = 1.0\n", + "fuel = 'OC'\n", + "equivalence_ratio = 1.0\n", "\n", - "Temperature = 1500.0 # (K)\n", - "Pressure = 1.0 # (atm)\n", - "simtime = 2 # (ms)\n", - "topSA = 10 # number of top sensitive reactions and thermo to display\n", + "temperature = 1500.0 # (K)\n", + "pressure = 1.0 # (atm)\n", + "sim_time = 2 # (ms)\n", + "top_sens = 10 # number of top sensitive reactions and thermo to display\n", "\n", "rmgpy_path = '../rmg.py' # Change to your rmg.py path\n", "\n", - "\n", "from IPython.display import display, Image\n", "from rmgpy.molecule import Molecule\n", - "Fuel_Molecule = Molecule().fromSMILES(Fuel)\n", - "print(\"The fuel molecule is:\");display(Fuel_Molecule)" + "\n", + "fuel_molecule = Molecule(SMILES=fuel)\n", + "print(\"The fuel molecule is:\")\n", + "display(fuel_molecule)" ] }, { @@ -52,23 +51,22 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false, "scrolled": true }, "outputs": [], "source": [ - "Fuel_Molecule = Molecule().fromSMILES(Fuel)\n", - "nC = int(Fuel_Molecule.getNumAtoms('C'))\n", - "nH = int(Fuel_Molecule.getNumAtoms('H'))\n", - "nO = int(Fuel_Molecule.getNumAtoms('O'))\n", + "fuel_molecule = Molecule(SMILES=fuel)\n", + "nC = int(fuel_molecule.getNumAtoms('C'))\n", + "nH = int(fuel_molecule.getNumAtoms('H'))\n", + "nO = int(fuel_molecule.getNumAtoms('O'))\n", "\n", - "A = str(Equivalence_Ratio/(nC+(nH/4.0)-(nO/2.0)))\n", + "fuel_stoich = equivalence_ratio/(nC+(nH/4.0)-(nO/2.0))\n", "\n", - "Input_file = '''\n", + "input_file = '''\n", "# Data sources\n", "database(\n", - " thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo','FFCM1(-)','JetSurF2.0'],\n", - " reactionLibraries = ['BurkeH2O2inN2','FFCM1(-)','JetSurF2.0'],\n", + " thermoLibraries = ['BurkeH2O2','primaryThermoLibrary','thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo','FFCM1(-)'],\n", + " reactionLibraries = ['BurkeH2O2inN2','FFCM1(-)'],\n", " seedMechanisms = [],\n", " kineticsDepositories = ['training'],\n", " kineticsFamilies = 'default',\n", @@ -79,7 +77,7 @@ "species(\n", " label='fuel',\n", " reactive=True,\n", - " structure=SMILES('''+\"'\"+Fuel+\"'\"+'''),\n", + " structure=SMILES('''+\"'\"+fuel+\"'\"+'''),\n", ")\n", "\n", "species(\n", @@ -102,14 +100,14 @@ "\n", "# Reaction system\n", "simpleReactor(\n", - " temperature=('''+str(Temperature)+''','K'),\n", - " pressure=('''+str(Pressure)+''','atm'),\n", + " temperature=('''+str(temperature)+''','K'),\n", + " pressure=('''+str(pressure)+''','atm'),\n", " initialMoleFractions={\n", - " 'fuel': '''+A+''',\n", + " 'fuel': '''+str(fuel_stoich)+''',\n", " 'O2': 1,\n", " 'N2': 3.76,\n", " },\n", - " terminationTime=(0.001,'s'),\n", + " terminationTime=('''+str(sim_time/1000.0)+''','s'),\n", " sensitivity=['OH'],\n", " sensitivityThreshold=0.01,\n", ")\n", @@ -123,9 +121,13 @@ "\n", "model(\n", " toleranceKeepInEdge=0,\n", - " toleranceMoveToCore=0.05,\n", - " toleranceInterruptSimulation=0.05,\n", - " maximumEdgeSpecies=300000\n", + " toleranceMoveToCore=0.1,\n", + " toleranceInterruptSimulation=0.1,\n", + " maximumEdgeSpecies=100000,\n", + " filterReactions=True,\n", + " maxNumObjsPerIter=2,\n", + " terminateAtMaxObjects=True,\n", + " maxNumSpecies=50,\n", ")\n", "\n", "#pressureDependence(\n", @@ -163,12 +165,15 @@ "'''\n", "\n", "import os\n", - "if not os.path.exists('RMG'):\n", - " os.mkdir('RMG')\n", - "os.system('rm -r RMG/*')\n", - "with open('RMG/Demo.py','w') as RMG_Input_File:\n", - " RMG_Input_File.write(Input_file)\n", - "print(\"Created RMG input file\")" + "import shutil\n", + "directory = './rmg_demo'\n", + "if os.path.exists(directory):\n", + " shutil.rmtree(directory)\n", + "os.mkdir(directory)\n", + "input_path = os.path.join(directory, 'input.py')\n", + "with open(input_path,'w') as f:\n", + " f.write(input_file)\n", + "print('Created RMG input file at ' + os.path.abspath(input_path))" ] }, { @@ -181,17 +186,27 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "os.system('python {0} RMG/Demo.py'.format(rmgpy_path)) \n", - "\n", - "print(\"RMG Simulation Completed. Summary of log file:\\n\")\n", - "RMG_log = open('RMG/RMG.log','r').readlines()\n", - "lines = [x for x in RMG_log[-13:-1] if x != \"\\n\"]\n", - "for line in lines: print(line)" + "import time\n", + "import datetime\n", + "import subprocess\n", + "start = time.time()\n", + "\n", + "# Execute RMG job\n", + "subprocess.check_call(['python', rmgpy_path, input_path])\n", + "\n", + "end = time.time()\n", + "print 'Total simulation time: ' + str(datetime.timedelta(seconds=round(end-start)))\n", + "\n", + "with open(os.path.join(directory, 'RMG.log'),'r') as f:\n", + " begin = False\n", + " for line in f:\n", + " if 'MODEL GENERATION COMPLETED' in line:\n", + " begin = True\n", + " if begin:\n", + " print line.strip()" ] }, { @@ -205,48 +220,41 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false, "scrolled": true }, "outputs": [], "source": [ - "from rmgpy.chemkin import *\n", - "from rmgpy.tools.canteraModel import *\n", + "from rmgpy.chemkin import loadChemkinFile\n", + "from rmgpy.tools.canteraModel import Cantera, getRMGSpeciesFromUserSpecies\n", "from rmgpy.species import Species\n", "import time\n", "\n", - "path = \"RMG/chemkin/\"\n", - "speciesList, reactionList = loadChemkinFile(path+'chem_annotated.inp',\n", - " path+'species_dictionary.txt',\n", - " path+'tran.dat')\n", - "\n", - "nC = int(Fuel_Molecule.getNumAtoms('C'))\n", - "nH = int(Fuel_Molecule.getNumAtoms('H'))\n", - "nO = int(Fuel_Molecule.getNumAtoms('O'))\n", - "phi = Equivalence_Ratio\n", - "FuelStoich = phi/(nC+(nH/4.0)-(nO/2.0))\n", + "chem_path = os.path.join(directory, 'chemkin')\n", + "species_list, reaction_list = loadChemkinFile(os.path.join(chem_path, 'chem_annotated.inp'),\n", + " os.path.join(chem_path, 'species_dictionary.txt'),\n", + " os.path.join(chem_path, 'tran.dat'))\n", "\n", - "Fuel_Species=Species().fromSMILES(Fuel)\n", - "O2_Species=Species().fromSMILES('[O][O]')\n", - "N2_Species=Species().fromSMILES('N#N')\n", - "OH_Species=Species().fromSMILES('[OH]')\n", - "species_dict = getRMGSpeciesFromUserSpecies([Fuel_Species,O2_Species,N2_Species,OH_Species], speciesList)\n", + "fuel_species=Species(SMILES=fuel)\n", + "O2_species=Species(SMILES='[O][O]')\n", + "N2_species=Species(SMILES='N#N')\n", + "OH_species=Species(SMILES='[OH]')\n", + "species_dict = getRMGSpeciesFromUserSpecies([fuel_species, O2_species, N2_species, OH_species], species_list)\n", "\n", - "reactorTypeList = ['IdealGasReactor']\n", - "reactionTimeList = ([simtime], 'ms')\n", + "reactor_type_list = ['IdealGasReactor']\n", + "reaction_time_list = ([sim_time], 'ms')\n", "\n", - "molFracList=[{species_dict[Fuel_Species]: FuelStoich,\n", - " species_dict[O2_Species]: 1,\n", - " species_dict[N2_Species]: 3.76}]\n", - "Tlist = ([Temperature],'K')\n", - "Plist = ([Pressure],'atm')\n", + "mol_frac_list=[{species_dict[fuel_species]: fuel_stoich,\n", + " species_dict[O2_species]: 1,\n", + " species_dict[N2_species]: 3.76}]\n", + "T_list = ([temperature],'K')\n", + "P_list = ([pressure],'atm')\n", "\n", - "job = Cantera(speciesList=speciesList, reactionList=reactionList, outputDirectory='')\n", - "job.loadChemkinModel(path+'chem_annotated.inp',transportFile=path+'tran.dat')\n", - "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)\n", + "job = Cantera(speciesList=species_list, reactionList=reaction_list, outputDirectory=directory)\n", + "job.loadChemkinModel(os.path.join(chem_path, 'chem_annotated.inp'), os.path.join(chem_path, 'tran.dat'))\n", + "job.generateConditions(reactor_type_list, reaction_time_list, mol_frac_list, T_list, P_list)\n", "\n", "alldata = job.simulate()\n", - "print(\"Done.\")" + "print(\"Simulation Completed\")" ] }, { @@ -260,7 +268,7 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": false }, "outputs": [], "source": [ @@ -269,13 +277,14 @@ "########################################\n", "\n", "import matplotlib.pyplot as plt\n", + "import numpy as np\n", "import pandas as pd\n", "from rmgpy.tools import plot as rmg_plot\n", "from operator import itemgetter\n", - "from rmgpy.tools.sensitivity import runSensitivity\n", "%matplotlib notebook\n", "\n", "times = alldata[0][0].data\n", + "temperatures = alldata[0][1][0].data\n", "pressures = alldata[0][1][1].data\n", "\n", "dpdt = (pressures[1:] - pressures[:-1]) / (times[1:] - times[:-1])\n", @@ -283,9 +292,9 @@ "ign_delay_time = times[idi]\n", "\n", "for spc in xrange(len(alldata[0][1][:])):\n", - " if alldata[0][1][spc].label == str(species_dict[Fuel_Species]):\n", + " if alldata[0][1][spc].label == str(species_dict[fuel_species]):\n", " Fuel_idx = spc\n", - " if alldata[0][1][spc].label == str(species_dict[OH_Species]):\n", + " if alldata[0][1][spc].label == str(species_dict[OH_species]):\n", " OH_idx = spc\n", "\n", "for i in range(len(alldata[0][1][Fuel_idx].data)):\n", @@ -293,10 +302,10 @@ " Fuel_Depletion_Time = times[i]\n", " break\n", "\n", - "files = os.listdir('RMG/solver')\n", + "files = os.listdir(os.path.join(directory, 'solver'))\n", "\n", "sensitivity_file = str(filter(lambda x: ('sensitivity' in x) and ('.csv' in x),files)[0])\n", - "SA_time, SA_data = rmg_plot.parseCSVData('RMG/solver/'+sensitivity_file)\n", + "SA_time, SA_data = rmg_plot.parseCSVData(os.path.join(directory, 'solver', sensitivity_file))\n", "\n", "time_error = 1\n", "\n", @@ -322,7 +331,7 @@ "num1 = sorted(num1, key=itemgetter(0),reverse=True)\n", "SA_k_data = []\n", "SA_k_label = []\n", - "for i in xrange(min(topSA, Gidx)):\n", + "for i in xrange(min(top_sens, Gidx)):\n", " SA_k_data.append(SA_data[int(num1[i][1])].data[ign_delay_idx]) # make sorted lists size topSA of SA values and rxns labels\n", " SA_k_label.append(SA_data[int(num1[i][1])].label)\n", " \n", @@ -334,9 +343,11 @@ "num2 = sorted(num2, key=itemgetter(0),reverse=True)\n", "SA_G_data = []\n", "SA_G_label = []\n", - "for i in xrange(min(topSA, len(SA_data)-Gidx)):\n", + "for i in xrange(min(top_sens, len(SA_data)-Gidx)):\n", " SA_G_data.append(SA_data[int(num2[i][1])+Gidx].data[ign_delay_idx]) # make sorted lists size topSA of SA values and rxns labels\n", " SA_G_label.append(SA_data[int(num2[i][1])+Gidx].label)\n", + " \n", + "print \"Ignition delay time is {0:.4f} ms\".format(ign_delay_time * 1000)\n", " \n", "plt.rcParams['axes.labelsize'] = 18\n", "plt.rcParams['xtick.labelsize'] = 12\n", @@ -355,30 +366,47 @@ "plt.title('Fuel profile')\n", "plt.xlim([0,2000*ign_delay_time])\n", "\n", + "max_oh = max(alldata[0][1][OH_idx].data)\n", + "\n", "plt.subplot(1,2,2)\n", "plt.plot(alldata[0][0].data*1000, alldata[0][1][OH_idx].data,'-o')\n", "plt.xlabel('Time (ms)')\n", "plt.ylabel('$Y_{OH}$')\n", "plt.title('OH profile')\n", "plt.xlim([0,2000*ign_delay_time])\n", - "plt.arrow(0, alldata[0][1][OH_idx].data[idi], ign_delay_time*1000, 0, width=0.0001, head_width=0.0005, head_length=0.001, length_includes_head=True, color='r', shape='full')\n", + "plt.arrow(0, alldata[0][1][OH_idx].data[idi], ign_delay_time*1000, 0, width=max_oh*0.01, head_width=max_oh*0.05, head_length=ign_delay_time*120, length_includes_head=True, color='r', shape='full')\n", "plt.annotate(r'$Ignition Delay: \\tau_{ign}$', xy=(0,0), xytext=(0, alldata[0][1][OH_idx].data[idi]+0.0005), fontsize=10);\n", "\n", + "fig = plt.figure(figsize=fsize)\n", + "\n", + "plt.subplot(1,2,1)\n", + "plt.plot(alldata[0][0].data*1000, temperatures,'-o')\n", + "plt.xlabel('Time (ms)')\n", + "plt.ylabel('Temperature (K)')\n", + "plt.title('Temperature')\n", + "plt.xlim([0,2000*ign_delay_time])\n", + "\n", + "plt.subplot(1,2,2)\n", + "plt.plot(alldata[0][0].data*1000, pressures,'-o')\n", + "plt.xlabel('Time (ms)')\n", + "plt.ylabel('Pressure (Pa)')\n", + "plt.title('Pressure')\n", + "plt.xlim([0,2000*ign_delay_time])\n", "\n", "fig = plt.figure(figsize=fsize)\n", - "plt.barh(np.arange(min(topSA, Gidx)), SA_k_data, 1/1.5, color=\"blue\")\n", + "plt.barh(np.arange(min(top_sens, Gidx)), SA_k_data, 1/1.5, color=\"blue\")\n", "plt.gca().invert_yaxis()\n", "plt.xlabel(r'Sensitivity: $\\frac{\\partial\\:\\ln{[OH]}}{\\partial\\:\\ln{k}}$');\n", "plt.rcParams.update({'axes.labelsize': 20})\n", - "plt.yticks(np.arange(min(topSA, Gidx)),SA_k_label)\n", + "plt.yticks(np.arange(min(top_sens, Gidx)),SA_k_label)\n", "plt.title(\"[OH] sensitivity to kinetics\")\n", "\n", "fig = plt.figure(figsize=fsize)\n", - "plt.barh(np.arange(min(topSA, len(SA_data)-Gidx)), SA_G_data, 1/1.5, color=\"blue\")\n", + "plt.barh(np.arange(min(top_sens, len(SA_data)-Gidx)), SA_G_data, 1/1.5, color=\"blue\")\n", "plt.gca().invert_yaxis()\n", "plt.xlabel(r'Sensitivity: $\\frac{\\partial\\:\\ln{[OH]}}{\\partial\\:G_i}$ $[mol/kcal]$');\n", "plt.rcParams.update({'axes.labelsize': 20})\n", - "plt.yticks(np.arange(min(topSA, len(SA_data)-Gidx)),SA_G_label)\n", + "plt.yticks(np.arange(min(top_sens, len(SA_data)-Gidx)),SA_G_label)\n", "plt.title(\"[OH] sensitivity to thermo\")\n", "\n", "plt.show()" @@ -387,14 +415,13 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "gas = ct.Solution('RMG/cantera/chem.cti')\n", - "comp = str(species_dict[Fuel_Species])+\":\"+str(FuelStoich)+\",\"+str(species_dict[O2_Species])+\":1,\"+str(species_dict[N2_Species])+\":3.76\"\n", - "gas.TPX = Temperature, Pressure, comp\n", + "import cantera as ct\n", + "gas = ct.Solution(os.path.join(directory, 'cantera', 'chem.cti'))\n", + "comp = str(species_dict[fuel_species])+\":\"+str(fuel_stoich)+\",\"+str(species_dict[O2_species])+\":1,\"+str(species_dict[N2_species])+\":3.76\"\n", + "gas.TPX = temperature, pressure, comp\n", "reactor = ct.IdealGasConstPressureReactor(gas)\n", "network = ct.ReactorNet([reactor])\n", "network.advance(ign_delay_time)\n", @@ -402,24 +429,22 @@ "\n", "from PIL import Image as PILimg\n", "ROP1 = plt.subplot(1,1,1)\n", - "dot_file = 'RMG/cantera/rxnpathC.dot'\n", - "img_file = 'RMG/cantera/rxnpathC.png'\n", + "dot_file = os.path.join(directory, 'cantera', 'rxnpathC.dot')\n", + "img_file = os.path.join(directory, 'cantera', 'rxnpathC.png')\n", "ROP_C.title = 'Reaction path diagram following C'\n", "ROP_C.threshold = 0.01\n", "ROP_C.label_threshold = 0.01\n", "ROP_C.show_details = True\n", "ROP_C.write_dot(dot_file) # write dot file\n", - "os.system('dot {0} -Tpng -o{1} -Gdpi=300'.format(dot_file, img_file)) # write png file\n", + "os.system('dot {0} -Tpng -o{1} -Gdpi=300'.format(dot_file, img_file)) # write png file\n", "fullpath = os.getcwd() + '/' + img_file\n", - "Image(fullpath)" + "display(Image(fullpath))" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [] } @@ -441,7 +466,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.13" + "version": "2.7.15" } }, "nbformat": 4, diff --git a/ipython/data/ethane_model/chem_annotated.inp b/ipython/data/ethane_model/chem_annotated.inp new file mode 100644 index 0000000000..486f7a7a18 --- /dev/null +++ b/ipython/data/ethane_model/chem_annotated.inp @@ -0,0 +1,814 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + Ne + Ar + He + Si + S + Cl + X /195.083/ +END + +SPECIES + Ar ! Ar + He ! He + Ne ! Ne + N2 ! N2 + ethane(1) ! ethane(1) + methane(2) ! methane(2) + CH3(3) ! CH3(3) + C2H5(4) ! C2H5(4) + H(5) ! H(5) + H2(8) ! H2(8) + C2H4(9) ! C2H4(9) + C2H3(14) ! C2H3(14) + C3H7(16) ! npropyl(16) + C4H9(17) ! butyl_1(17) + C2H2(20) ! C2H2(20) + C4H7(25) ! buten3yl1(25) + C4H6(26) ! C=CC=C(26) + C2H2(28) ! H2CC(S)(28) + C3H5(29) ! propen1yl(29) + C4H7(30) ! buten1yl1(30) + C4H5(32) ! CH2CHCHCH(32) + C4H7(39) ! [CH2]C1CC1(39) + C4H7(40) ! m1_allyl(40) + C4H6(42) ! [CH2]C=C[CH2](42) + C4H6(63) ! CH3CHCCH2(63) + C4H6(79) ! C1=CCC1(79) + C4H5(153) ! [CH2]C1C=C1(153) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +Ar Ar 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 + +! Thermo library: primaryThermoLibrary +He He 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo library: DFT_QCI_thermo +ethane(1) H 6C 2 G 100.000 5000.000 981.61 1 + 3.34705617E+00 1.61748546E-02-6.00956906E-06 1.09620790E-09-7.72292399E-14 2 +-1.20942355E+04 3.10351565E+00 3.74670375E+00 4.55303560E-05 4.07961506E-05 3 +-4.57411204E-08 1.56841514E-11-1.14740711E+04 4.74141040E+00 4 + +! Thermo library: DFT_QCI_thermo +methane(2) H 4C 1 G 100.000 5000.000 1010.11 1 + 1.24011755E+00 1.07229063E-02-4.11806828E-06 7.43557518E-10-5.11686349E-14 2 +-9.73379290E+03 1.21908935E+01 4.22004627E+00-6.48429872E-03 2.94633487E-05 3 +-2.67189907E-08 8.05723346E-12-1.00599681E+04-8.50146069E-01 4 + +! Thermo library: DFT_QCI_thermo +CH3(3) H 3C 1 G 100.000 5000.000 660.43 1 + 3.22169608E+00 5.22645958E-03-1.64124763E-06 2.58224264E-10-1.62579106E-14 2 + 1.65213098E+04 3.53937940E+00 3.94800587E+00 8.27587030E-04 8.34936525E-06 3 +-9.82641491E-09 3.80107349E-12 1.64253714E+04 3.36651483E-01 4 + +! Thermo library: DFT_QCI_thermo +C2H5(4) H 5C 2 G 100.000 5000.000 967.57 1 + 4.21417407E+00 1.22656867E-02-4.37059741E-06 7.87967951E-10-5.56023726E-14 2 + 1.24800526E+04 1.53781662E+00 3.69273383E+00 1.87303665E-03 3.11940536E-05 3 +-3.71198228E-08 1.32020993E-11 1.31683453E+04 7.07163142E+00 4 + +! Thermo library: primaryThermoLibrary +H(5) H 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 + 2.54741866E+04-4.45191184E-01 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23 2.54742178E+04-4.44972897E-01 4 + +! Thermo library: DFT_QCI_thermo +H2(8) H 2 G 100.000 5000.000 1522.54 1 + 3.18686176E+00 1.91826426E-04 2.13780835E-07-6.16106168E-11 4.90279320E-15 2 +-8.68612037E+02-2.39508146E+00 3.48836207E+00 9.89593920E-05-3.83607998E-07 3 + 5.01602305E-10-1.37105122E-13-1.04146650E+03-4.24254243E+00 4 + +! Thermo library: DFT_QCI_thermo +C2H4(9) H 4C 2 G 100.000 5000.000 946.00 1 + 4.59007525E+00 8.72748160E-03-2.66508095E-06 4.81745690E-10-3.60719709E-14 2 + 4.12707966E+03-3.32376044E+00 3.98880514E+00-6.74768171E-03 5.04418446E-05 3 +-5.70772263E-08 2.04957531E-11 5.04704558E+03 3.80477974E+00 4 + +! Thermo library: DFT_QCI_thermo +C2H3(14) H 3C 2 G 100.000 5000.000 933.67 1 + 5.36092511E+00 5.27332790E-03-1.31952863E-06 2.21547279E-10-1.68754077E-14 2 + 3.36585568E+04-4.76363574E+00 3.83067839E+00-1.47601178E-03 3.08992332E-05 3 +-3.80462170E-08 1.43164446E-11 3.45242407E+04 5.61956289E+00 4 + +! Thermo library: DFT_QCI_thermo +C3H7(16) H 7C 3 G 100.000 5000.000 984.46 1 + 6.16542292E+00 1.84494773E-02-6.79030415E-06 1.23049434E-09-8.63868227E-14 2 + 9.09506476E+03-6.67600269E+00 3.02815794E+00 1.47023030E-02 2.40510904E-05 3 +-3.66739883E-08 1.38612053E-11 1.05120546E+04 1.24698629E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H9(17) H 9C 4 G 100.000 5000.000 1050.58 1 + 7.59594094E+00 2.60841596E-02-1.01718224E-05 1.85188216E-09-1.28168757E-13 2 + 5.71635739E+03-1.26367600E+01 2.25387539E+00 3.16764165E-02 2.89968391E-06 3 +-1.98045544E-08 8.20489613E-12 7.65264319E+03 1.72724785E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H2(20) H 2C 2 G 100.000 5000.000 897.94 1 + 5.89066682E+00 2.09058296E-03 4.88273404E-08-5.66857941E-11 4.15046840E-15 2 + 2.54158963E+04-1.07350753E+01 3.08745242E+00 5.78563269E-03 8.56365202E-06 3 +-1.72829099E-08 7.83615643E-12 2.62737789E+04 4.46077457E+00 4 + +! Thermo library: DFT_QCI_thermo +C4H7(25) H 7C 4 G 100.000 5000.000 1050.99 1 + 7.36556465E+00 2.10619926E-02-8.19316926E-06 1.49015442E-09-1.03099441E-13 2 + 2.14330438E+04-1.12170766E+01 2.48602114E+00 2.77401601E-02-7.50426615E-07 3 +-1.39978790E-08 6.14218189E-12 2.31155592E+04 1.56914521E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H6(26) H 6C 4 G 100.000 5000.000 946.05 1 + 1.24695345E+01 1.00551088E-02-2.41190446E-06 4.57038145E-10-3.93127871E-14 2 + 8.01071120E+03-4.36383840E+01 2.80594317E+00 1.02590609E-02 6.17237648E-05 3 +-9.01611778E-08 3.59103084E-11 1.16584993E+04 1.20623208E+01 4 + +! Thermo library: DFT_QCI_thermo +C2H2(28) H 2C 2 G 100.000 5000.000 1003.29 1 + 4.30072864E+00 4.94635026E-03-1.78437198E-06 3.08785567E-10-2.06905122E-14 2 + 4.79687757E+04 6.54889767E-01 3.71542763E+00 5.41109470E-03 3.14767432E-07 3 +-2.94258295E-09 1.25209511E-12 4.81802764E+04 3.94928489E+00 4 + +! Thermo library: DFT_QCI_thermo +C3H5(29) H 5C 3 G 100.000 5000.000 988.71 1 + 5.81113352E+00 1.40189681E-02-5.21094417E-06 9.49006519E-10-6.67725941E-14 2 + 2.95131503E+04-5.37276648E+00 3.22800901E+00 1.18521679E-02 1.72182596E-05 3 +-2.70814190E-08 1.02843926E-11 3.06406471E+04 1.01787078E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H7(30) H 7C 4 G 100.000 5000.000 1012.53 1 + 7.74079352E+00 2.03541661E-02-7.74608048E-06 1.41035355E-09-9.84416551E-14 2 + 2.60853094E+04-1.37519180E+01 2.52158029E+00 2.59935198E-02 6.09011151E-06 3 +-2.23101631E-08 9.36571400E-12 2.79100799E+04 1.52844801E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H5(32) H 5C 4 G 100.000 5000.000 937.72 1 + 1.29703969E+01 6.69139698E-03-1.00077983E-06 1.67619744E-10-1.71451625E-14 2 + 3.82797159E+04-4.39471374E+01 2.64257877E+00 1.63334017E-02 3.86235857E-05 3 +-6.71391584E-08 2.83609621E-11 4.17296354E+04 1.32819356E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(Isobutyl) +C4H7(39) H 7C 4 G 100.000 5000.000 926.07 1 + 1.02346378E+01 1.41131723E-02-2.99925840E-06 4.56621643E-10-3.49800603E-14 2 + 2.27933517E+04-2.92348931E+01 3.04736708E+00 5.45569479E-03 7.53308927E-05 3 +-1.02226698E-07 4.01828473E-11 2.58269387E+04 1.40791018E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H7(40) H 7C 4 G 100.000 5000.000 995.01 1 + 7.60274597E+00 2.07981415E-02-7.87775666E-06 1.45012957E-09-1.02662475E-13 2 + 1.27543798E+04-1.45511205E+01 2.68513603E+00 2.07745752E-02 2.19954093E-05 3 +-3.85565522E-08 1.49720321E-11 1.47127825E+04 1.40723958E+01 4 + +! Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(Allyl_P) +C4H6(42) H 6C 4 G 100.000 5000.000 974.26 1 + 9.82996198E+00 1.51965681E-02-5.22270907E-06 9.67654159E-10-7.07858838E-14 2 + 3.06077111E+04-2.69850309E+01 2.56317340E+00 2.23428775E-02 1.87066315E-05 3 +-3.93097581E-08 1.63981796E-11 3.31004608E+04 1.34097520E+01 4 + +! Thermo library: DFT_QCI_thermo +C4H6(63) H 6C 4 G 100.000 5000.000 1025.60 1 + 6.82080828E+00 1.92337705E-02-7.45618955E-06 1.36535407E-09-9.53189605E-14 2 + 1.60280183E+04-1.04334440E+01 2.74634693E+00 2.18189795E-02 8.22327675E-06 3 +-2.14764872E-08 8.55609989E-12 1.75635643E+04 1.27380895E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) +C4H6(79) H 6C 4 G 100.000 5000.000 950.26 1 + 9.42800612E+00 1.39634137E-02-4.06832799E-06 7.74892405E-10-6.20303493E-14 2 + 1.43340744E+04-2.81832724E+01 3.39603608E+00-3.43507787E-03 9.09385163E-05 3 +-1.13263635E-07 4.24062039E-11 1.74124022E+04 1.07750296E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + +! radical(Isobutyl) +C4H5(153) H 5C 4 G 100.000 5000.000 922.38 1 + 7.72008711E+00 1.42823467E-02-4.41419264E-06 7.16687142E-10-4.76715229E-14 2 + 5.22310919E+04-1.47165414E+01 2.73383288E+00 2.27301748E-02 3.27418653E-06 3 +-2.03265543E-08 9.85321809E-12 5.37114176E+04 1.19746048E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #1 +! Template reaction: R_Recombination +! Flux pairs: CH3(3), ethane(1); CH3(3), ethane(1); +! Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training +! This reaction matched rate rule [C_methyl;C_methyl] +! family: R_Recombination +CH3(3)+CH3(3)=ethane(1) 9.450000e+14 -0.538 0.135 + +! Reaction index: Chemkin #2; RMG #5 +! Template reaction: H_Abstraction +! Flux pairs: CH3(3), methane(2); ethane(1), C2H5(4); +! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;C_methyl] +! family: H_Abstraction +CH3(3)+ethane(1)=C2H5(4)+methane(2) 3.500000e+01 3.440 10.384 + +! Reaction index: Chemkin #3; RMG #2 +! Template reaction: R_Recombination +! Flux pairs: C2H5(4), ethane(1); H(5), ethane(1); +! Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training +! This reaction matched rate rule [C_rad/H2/Cs;H_rad] +! family: R_Recombination +H(5)+C2H5(4)=ethane(1) 1.000000e+14 0.000 0.000 + +! Reaction index: Chemkin #4; RMG #7 +! Template reaction: R_Recombination +! Flux pairs: CH3(3), methane(2); H(5), methane(2); +! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training +! This reaction matched rate rule [C_methyl;H_rad] +! family: R_Recombination +CH3(3)+H(5)=methane(2) 1.930000e+14 0.000 0.270 + +! Reaction index: Chemkin #5; RMG #9 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H4(9), C2H5(4); H(5), C2H5(4); +! Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;HJ] +! family: R_Addition_MultipleBond +H(5)+C2H4(9)=C2H5(4) 4.620000e+08 1.640 1.010 + +! Reaction index: Chemkin #6; RMG #13 +! Template reaction: Disproportionation +! Flux pairs: C2H5(4), C2H4(9); CH3(3), methane(2); +! Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_methyl;Cmethyl_Csrad] +! family: Disproportionation +CH3(3)+C2H5(4)=C2H4(9)+methane(2) 6.570000e+14 -0.680 0.000 + +! Reaction index: Chemkin #7; RMG #17 +! Template reaction: Disproportionation +! Flux pairs: C2H5(4), C2H4(9); C2H5(4), ethane(1); +! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! family: Disproportionation +C2H5(4)+C2H5(4)=C2H4(9)+ethane(1) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #8; RMG #20 +! Template reaction: H_Abstraction +! Flux pairs: H(5), H2(8); ethane(1), C2H5(4); +! Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;H_rad] +! family: H_Abstraction +H(5)+ethane(1)=C2H5(4)+H2(8) 1.150000e+08 1.900 7.530 + +! Reaction index: Chemkin #9; RMG #23 +! Template reaction: H_Abstraction +! Flux pairs: H(5), H2(8); methane(2), CH3(3); +! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training +! This reaction matched rate rule [C_methane;H_rad] +! family: H_Abstraction +H(5)+methane(2)=CH3(3)+H2(8) 4.100000e+03 3.156 8.755 + +! Reaction index: Chemkin #10; RMG #28 +! Template reaction: Disproportionation +! Flux pairs: C2H5(4), C2H4(9); H(5), H2(8); +! Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training +! This reaction matched rate rule [H_rad;Cmethyl_Csrad] +! family: Disproportionation +H(5)+C2H5(4)=H2(8)+C2H4(9) 1.083000e+13 0.000 0.000 + +! Reaction index: Chemkin #11; RMG #34 +! Template reaction: R_Recombination +! Flux pairs: H(5), H2(8); H(5), H2(8); +! Matched reaction 56 H + H <=> H2 in R_Recombination/training +! This reaction matched rate rule [H_rad;H_rad] +! family: R_Recombination +H(5)+H(5)=H2(8) 5.450000e+10 0.000 1.500 + +! Reaction index: Chemkin #12; RMG #21 +! Template reaction: R_Recombination +! Flux pairs: C2H3(14), C2H4(9); H(5), C2H4(9); +! Matched reaction 60 H + C2H3 <=> C2H4 in R_Recombination/training +! This reaction matched rate rule [Cd_pri_rad;H_rad] +! family: R_Recombination +H(5)+C2H3(14)=C2H4(9) 1.210000e+14 0.000 0.000 + +! Reaction index: Chemkin #13; RMG #27 +! Template reaction: H_Abstraction +! Flux pairs: methane(2), CH3(3); C2H3(14), C2H4(9); +! Matched reaction 843 C2H3 + CH4b <=> C2H4 + CH3_p23 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] +! family: H_Abstraction +C2H3(14)+methane(2)=CH3(3)+C2H4(9) 2.236000e-02 4.340 5.700 + +! Reaction index: Chemkin #14; RMG #33 +! Template reaction: H_Abstraction +! Flux pairs: ethane(1), C2H5(4); C2H3(14), C2H4(9); +! Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +! family: H_Abstraction +C2H3(14)+ethane(1)=C2H5(4)+C2H4(9) 1.080000e-03 4.550 3.500 + +! Reaction index: Chemkin #15; RMG #35 +! Template reaction: H_Abstraction +! Flux pairs: H(5), H2(8); C2H4(9), C2H3(14); +! Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;H_rad] +! family: H_Abstraction +H(5)+C2H4(9)=H2(8)+C2H3(14) 2.400000e+02 3.620 11.266 + +! Reaction index: Chemkin #16; RMG #36 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C2H4(9); C2H5(4), C2H4(9); +! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training +! This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] +! family: Disproportionation +C2H5(4)+C2H3(14)=C2H4(9)+C2H4(9) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #17; RMG #39 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H2(20), C2H3(14); H(5), C2H3(14); +! Matched reaction 2697 H + C2H2 <=> C2H3-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;HJ] +! family: R_Addition_MultipleBond +H(5)+C2H2(20)=C2H3(14) 1.030000e+09 1.640 2.110 + +! Reaction index: Chemkin #18; RMG #44 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C2H2(20); CH3(3), methane(2); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +CH3(3)+C2H3(14)=C2H2(20)+methane(2) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #19; RMG #50 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C2H2(20); C2H5(4), ethane(1); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] +! Euclidian distance = 3.16227766017 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H5(4)+C2H3(14)=C2H2(20)+ethane(1) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #20; RMG #62 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C2H2(20); C2H3(14), C2H4(9); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C2H3(14)=C2H2(20)+C2H4(9) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #21; RMG #80 +! Template reaction: Disproportionation +! Flux pairs: H(5), H2(8); C2H3(14), C2H2(20); +! Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +H(5)+C2H3(14)=H2(8)+C2H2(20) 6.788225e+08 1.500 -0.890 + +! Reaction index: Chemkin #22; RMG #69 +! Template reaction: Singlet_Carbene_Intra_Disproportionation +! Flux pairs: C2H2(28), C2H2(20); +! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdH2] +! Euclidian distance = 1.73205080757 +! Multiplied by reaction path degeneracy 2.0 +! family: Singlet_Carbene_Intra_Disproportionation +C2H2(28)=C2H2(20) 1.599708e+13 -0.202 8.145 + +! Reaction index: Chemkin #23; RMG #26 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: CH3(3), C3H7(16); C2H4(9), C3H7(16); +! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] +! family: R_Addition_MultipleBond +CH3(3)+C2H4(9)=C3H7(16) 4.180000e+04 2.410 5.630 + +! Reaction index: Chemkin #24; RMG #60 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H3(14), C4H7(25); C2H4(9), C4H7(25); +! Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] +! family: R_Addition_MultipleBond +C2H3(14)+C2H4(9)=C4H7(25) 2.860000e+04 2.410 1.800 + +! Reaction index: Chemkin #25; RMG #103 +! Template reaction: Intra_R_Add_Exocyclic +! Flux pairs: C4H7(25), C4H7(39); +! Matched reaction 100 C4H7 <=> C4H7-2 in Intra_R_Add_Exocyclic/training +! This reaction matched rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H] +! family: Intra_R_Add_Exocyclic +C4H7(25)=C4H7(39) 3.840000e+10 0.210 8.780 + +! Reaction index: Chemkin #26; RMG #75 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H5(4), C4H7(30); C2H2(20), C4H7(30); +! Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] +! family: R_Addition_MultipleBond +C2H5(4)+C2H2(20)=C4H7(30) 1.360000e+04 2.410 6.200 + +! Reaction index: Chemkin #27; RMG #107 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(30), C4H7(25); +! Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: intra_H_migration +C4H7(30)=C4H7(25) 1.113000e+05 2.230 10.590 + +! Reaction index: Chemkin #28; RMG #105 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(25), C4H7(40); +! Matched reaction 84 C:CC[CH2] <=> C:C[CH]C in intra_H_migration/training +! This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd] +! family: intra_H_migration +C4H7(25)=C4H7(40) 1.720000e+06 1.990 27.200 + +! Reaction index: Chemkin #29; RMG #150 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(30), C4H7(40); +! Matched reaction 194 C4H7-4 <=> C4H7-5 in intra_H_migration/training +! This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] +! family: intra_H_migration +C4H7(30)=C4H7(40) 1.846000e+10 0.740 34.700 + +! Reaction index: Chemkin #30; RMG #67 +! Template reaction: R_Recombination +! Flux pairs: C2H3(14), C4H6(26); C2H3(14), C4H6(26); +! Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training +! This reaction matched rate rule [Cd_pri_rad;Cd_pri_rad] +! family: R_Recombination +C2H3(14)+C2H3(14)=C4H6(26) 3.615000e+13 0.000 0.000 + +! Reaction index: Chemkin #31; RMG #104 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(26), C4H7(25); H(5), C4H7(25); +! Matched reaction 2580 H + C4H6-2 <=> C4H7-11 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-CdH_Cds-HH;HJ] +! family: R_Addition_MultipleBond +C4H6(26)+H(5)=C4H7(25) 3.240000e+08 1.640 2.400 + +! Reaction index: Chemkin #32; RMG #159 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(26), C4H7(40); H(5), C4H7(40); +! Matched reaction 2544 H + C4H6 <=> C4H7-9 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-CdH;HJ] +! family: R_Addition_MultipleBond +C4H6(26)+H(5)=C4H7(40) 4.620000e+08 1.640 -0.470 + +! Reaction index: Chemkin #33; RMG #222 +! Template reaction: Disproportionation +! Flux pairs: C2H5(4), ethane(1); C4H7(25), C4H6(26); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+C2H5(4)=C4H6(26)+ethane(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #34; RMG #223 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(40)+C2H5(4)=C4H6(26)+ethane(1) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #35; RMG #224 +! Template reaction: Disproportionation +! Flux pairs: CH3(3), methane(2); C4H7(25), C4H6(26); +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [C_methyl;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+CH3(3)=C4H6(26)+methane(2) 2.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #36; RMG #225 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_methyl;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(40)+CH3(3)=C4H6(26)+methane(2) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #37; RMG #242 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C4H6(26); C4H7(25), C2H4(9); +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] + [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+C2H3(14)=C4H6(26)+C2H4(9) 2.200000e+11 0.000 0.000 + +! Reaction index: Chemkin #38; RMG #243 +! Template reaction: Disproportionation +! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(40)+C2H3(14)=C4H6(26)+C2H4(9) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #39; RMG #251 +! Template reaction: Disproportionation +! Flux pairs: H(5), H2(8); C4H7(25), C4H6(26); +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [H_rad;C/H2/Cd_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+H(5)=C4H6(26)+H2(8) 2.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #40; RMG #252 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad;Cmethyl_Csrad/H/Cd] + [H_rad;Cmethyl_Csrad] for rate rule [H_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(40)+H(5)=C4H6(26)+H2(8) 1.274559e+12 0.000 0.000 + +! Reaction index: Chemkin #41; RMG #221 +! Template reaction: Intra_2+2_cycloaddition_Cd +! Flux pairs: C4H6(26), C4H6(79); +! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2] +! Euclidian distance = 1.41421356237 +! family: Intra_2+2_cycloaddition_Cd +C4H6(26)=C4H6(79) 4.999980e+11 0.056 29.257 + +! Reaction index: Chemkin #42; RMG #109 +! Template reaction: R_Recombination +! Flux pairs: C4H6(42), C4H7(25); H(5), C4H7(25); +! Estimated using an average for rate rule [Y_rad;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Recombination +C4H6(42)+H(5)=C4H7(25) 8.636828e+12 0.280 -0.325 + +! Reaction index: Chemkin #43; RMG #121 +! Template reaction: Disproportionation +! From training reaction 5 used for Y_rad;Cmethyl_Csrad +! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(42)+C2H5(4)=C4H7(25)+C2H4(9) 1.314000e+15 -0.680 0.000 + +! Reaction index: Chemkin #44; RMG #134 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(42)+C2H3(14)=C4H7(25)+C2H2(20) 4.131060e+11 0.309 1.097 + +! Reaction index: Chemkin #45; RMG #162 +! Template reaction: R_Recombination +! Flux pairs: C4H6(42), C4H7(40); H(5), C4H7(40); +! Estimated using an average for rate rule [Y_rad;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Recombination +C4H6(42)+H(5)=C4H7(40) 8.636828e+12 0.280 -0.325 + +! Reaction index: Chemkin #46; RMG #186 +! Template reaction: Disproportionation +! From training reaction 5 used for Y_rad;Cmethyl_Csrad +! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(42)+C2H5(4)=C4H7(40)+C2H4(9) 1.314000e+15 -0.680 0.000 + +! Reaction index: Chemkin #47; RMG #206 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(42)+C2H3(14)=C4H7(40)+C2H2(20) 4.131060e+11 0.309 1.097 + +! Reaction index: Chemkin #48; RMG #272 +! Template reaction: Disproportionation +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [Y_rad;C/H2/Cd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H7(25)+C4H6(42)=C4H7(40)+C4H6(26) 4.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #49; RMG #273 +! Template reaction: Disproportionation +! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H7(40)+C4H6(42)=C4H7(40)+C4H6(26) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #50; RMG #314 +! Template reaction: Birad_recombination +! Flux pairs: C4H6(42), C4H6(79); +! Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H] +! Euclidian distance = 1.0 +! family: Birad_recombination +C4H6(42)=C4H6(79) 1.620000e+12 -0.305 1.980 + +! Reaction index: Chemkin #51; RMG #348 +! Template reaction: 1,2-Birad_to_alkene +! Flux pairs: C4H6(42), C4H6(26); +! Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training +! This reaction matched rate rule [Y_12_01] +! family: 1,2-Birad_to_alkene +C4H6(42)=>C4H6(26) 5.010000e+07 0.000 0.000 + +! Reaction index: Chemkin #52; RMG #32 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H5(4), C4H9(17); C2H4(9), C4H9(17); +! Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! family: R_Addition_MultipleBond +C2H5(4)+C2H4(9)=C4H9(17) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #53; RMG #71 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: CH3(3), C3H5(29); C2H2(20), C3H5(29); +! Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] +! family: R_Addition_MultipleBond +CH3(3)+C2H2(20)=C3H5(29) 1.338000e+05 2.410 6.770 + +! Reaction index: Chemkin #54; RMG #160 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(63), C4H7(40); H(5), C4H7(40); +! Matched reaction 2714 H + C4H6-4 <=> C4H7-13 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ca_Cds-CsH;HJ] +! family: R_Addition_MultipleBond +C4H6(63)+H(5)=C4H7(40) 5.460000e+08 1.640 3.780 + +! Reaction index: Chemkin #55; RMG #342 +! Template reaction: Intra_Disproportionation +! Flux pairs: C4H6(42), C4H6(63); +! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Intra_Disproportionation +C4H6(42)=C4H6(63) 1.487400e+09 1.045 15.153 + +! Reaction index: Chemkin #56; RMG #390 +! Template reaction: Disproportionation +! From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H7(40)+C2H5(4)=C4H6(63)+ethane(1) 9.640000e+11 0.000 6.000 + +! Reaction index: Chemkin #57; RMG #393 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;Cdpri_Csrad] for rate rule [C_methyl;Cdpri_Csrad] +! Euclidian distance = 1.0 +! family: Disproportionation +C4H7(40)+CH3(3)=C4H6(63)+methane(2) 3.354068e+12 0.000 6.000 + +! Reaction index: Chemkin #58; RMG #417 +! Template reaction: Disproportionation +! From training reaction 51 used for Cd_pri_rad;Cdpri_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H7(40)+C2H3(14)=C4H6(63)+C2H4(9) 2.410000e+12 0.000 6.000 + +! Reaction index: Chemkin #59; RMG #426 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] +! Euclidian distance = 1.0 +! family: Disproportionation +C4H7(40)+H(5)=C4H6(63)+H2(8) 3.010000e+12 0.000 6.000 + +! Reaction index: Chemkin #60; RMG #84 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H3(14), C4H5(32); C2H2(20), C4H5(32); +! Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] +! family: R_Addition_MultipleBond +C2H2(20)+C2H3(14)=C4H5(32) 1.168000e+07 1.997 5.452 + +! Reaction index: Chemkin #61; RMG #215 +! Template reaction: R_Recombination +! Flux pairs: C4H5(32), C4H6(26); H(5), C4H6(26); +! From training reaction 60 used for H_rad;Cd_pri_rad +! Exact match found for rate rule [Cd_pri_rad;H_rad] +! Euclidian distance = 0 +! family: R_Recombination +C4H5(32)+H(5)=C4H6(26) 1.210000e+14 0.000 0.000 + +! Reaction index: Chemkin #62; RMG #231 +! Template reaction: H_Abstraction +! Flux pairs: CH3(3), methane(2); C4H6(26), C4H5(32); +! From training reaction 1567 used for Cd/H2/NonDeC;C_methyl +! Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C4H6(26)+CH3(3)=C4H5(32)+methane(2) 3.432000e-02 4.340 20.710 + +! Reaction index: Chemkin #63; RMG #239 +! Template reaction: H_Abstraction +! Flux pairs: C2H5(4), ethane(1); C4H6(26), C4H5(32); +! From training reaction 344 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 +! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C4H6(26)+C2H5(4)=C4H5(32)+ethane(1) 6.320000e+02 3.130 18.000 + +! Reaction index: Chemkin #64; RMG #241 +! Template reaction: H_Abstraction +! Flux pairs: H(5), H2(8); C4H6(26), C4H5(32); +! From training reaction 217 used for Cd/H2/NonDeC;H_rad +! Exact match found for rate rule [Cd/H2/NonDeC;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C4H6(26)+H(5)=C4H5(32)+H2(8) 2.400000e+02 3.620 11.266 + +! Reaction index: Chemkin #65; RMG #245 +! Template reaction: Disproportionation +! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H5(32)+C2H5(4)=C4H6(26)+C2H4(9) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #66; RMG #262 +! Template reaction: H_Abstraction +! Flux pairs: C2H3(14), C2H4(9); C4H6(26), C4H5(32); +! Matched reaction 177 C4H6-3 + C2H3 <=> C2H4 + C4H5 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] +! family: H_Abstraction +C4H6(26)+C2H3(14)=C4H5(32)+C2H4(9) 3.437000e-04 4.732 6.579 + +! Reaction index: Chemkin #67; RMG #266 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H5(32)+C2H3(14)=C4H6(26)+C2H2(20) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #68; RMG #300 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] + [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H5(32)+C4H7(25)=C4H6(26)+C4H6(26) 2.200000e+11 0.000 0.000 + +! Reaction index: Chemkin #69; RMG #301 +! Template reaction: Disproportionation +! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H5(32)+C4H7(40)=C4H6(26)+C4H6(26) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #70; RMG #441 +! Template reaction: Disproportionation +! From training reaction 51 used for Cd_pri_rad;Cdpri_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H5(32)+C4H7(40)=C4H6(26)+C4H6(63) 2.410000e+12 0.000 6.000 + +! Reaction index: Chemkin #71; RMG #456 +! Template reaction: Intra_R_Add_Exocyclic +! Flux pairs: C4H5(32), C4H5(153); +! From training reaction 14 used for R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +! Exact match found for rate rule [R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH] +! Euclidian distance = 0 +! family: Intra_R_Add_Exocyclic +C4H5(32)=C4H5(153) 2.540000e+10 0.690 23.975 + +END + diff --git a/ipython/data/ethane_model/chemkin_mole_fractions.csv b/ipython/data/ethane_model/chemkin_mole_fractions.csv new file mode 100644 index 0000000000..16cd169e14 --- /dev/null +++ b/ipython/data/ethane_model/chemkin_mole_fractions.csv @@ -0,0 +1,133 @@ +Time (s),Volume (cm3),ethane(1),methane(2),CH3(3),C2H5(4),H(5),H2(8),C2H4(9),C2H3(14),C3H7(16),C4H9(17),C2H2(20),C4H7(25),C4H6(26),C2H2(28),C4H5(32),C4H7(40),C4H6(63),C4H6(79) +0.0,1.0,1.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0 +7.766745E-16,1.0,1.0,1.782075E-23,1.148648E-13,2.320633E-16,2.320633E-16,5.718616E-24,3.3278E-24,9.211994E-42,2.213702E-46,5.656547E-50,1.386963E-49,3.841205E-74,9.140071E-82,5.152836E-60,5.774801E-99,1.098179E-81,1.711207E-92,3.288665E-90 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H(5)+C2H4(9)=C2H5(4),dln[ethane(1)]/dln[k6]: CH3(3)+C2H5(4)=C2H4(9)+methane(2),dln[ethane(1)]/dln[k7]: C2H5(4)+C2H5(4)=C2H4(9)+ethane(1),dln[ethane(1)]/dln[k8]: H(5)+ethane(1)=C2H5(4)+H2(8),dln[ethane(1)]/dln[k9]: H(5)+methane(2)=CH3(3)+H2(8),dln[ethane(1)]/dln[k10]: H(5)+C2H5(4)=H2(8)+C2H4(9),dln[ethane(1)]/dln[k12]: H(5)+C2H3(14)=C2H4(9),dln[ethane(1)]/dln[k13]: C2H3(14)+methane(2)=CH3(3)+C2H4(9),dln[ethane(1)]/dln[k15]: H(5)+C2H4(9)=H2(8)+C2H3(14),dln[ethane(1)]/dln[k16]: C2H5(4)+C2H3(14)=C2H4(9)+C2H4(9),dln[ethane(1)]/dln[k17]: H(5)+C2H2(20)=C2H3(14),dln[ethane(1)]/dln[k18]: CH3(3)+C2H3(14)=C2H2(20)+methane(2),dln[ethane(1)]/dln[k19]: C2H5(4)+C2H3(14)=C2H2(20)+ethane(1),dln[ethane(1)]/dln[k21]: H(5)+C2H3(14)=H2(8)+C2H2(20),dln[ethane(1)]/dln[k34]: C4H7(40)+C2H5(4)=C4H6(26)+ethane(1) +0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0 +7.766745E-16,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0 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+5.0E-4,-0.2550369,-0.1614469,0.208262,0.2073233,-0.06955219,0.02474463,0.05049602,-0.8089614,-0.08196575,0.02187189,0.01101059,-0.03927912,-0.01070644,0.00127888,-0.0048049,0.001993489,0.00389208,0.004062592,0.002146238 diff --git a/ipython/data/ethane_model/input.py b/ipython/data/ethane_model/input.py new file mode 100644 index 0000000000..7460f4cb49 --- /dev/null +++ b/ipython/data/ethane_model/input.py @@ -0,0 +1,59 @@ +# Data sources +database( + thermoLibraries = ['DFT_QCI_thermo', 'primaryThermoLibrary'], + reactionLibraries = [], + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies = 'default', + kineticsEstimator = 'rate rules', +) + +generatedSpeciesConstraints( + allowed=['input species','seed mechanisms','reaction libraries'], + maximumRadicalElectrons = 2, + maximumCarbonAtoms = 10, +) + +# List of species +species( + label='ethane', + reactive=True, + structure=SMILES("CC"), +) + +species( + label='methane', + reactive=True, + structure=SMILES("C"), +) + +# Reaction systems +simpleReactor( + temperature=(1300,'K'), + pressure=(1.0,'bar'), + initialMoleFractions={ + "ethane": 1.0, + }, + terminationTime=(0.5,'ms'), + sensitivity=['ethane','methane'] +) + +simulator( + atol=1e-16, + rtol=1e-8, +) + +model( + toleranceMoveToCore=0.01, + filterReactions=True, +) + +options( + units='si', + saveRestartPeriod=None, + generateOutputHTML=False, + generatePlots=False, + saveEdgeSpecies=True, + saveSimulationProfiles=True, +) + diff --git a/ipython/data/ethane_model/species_dictionary.txt b/ipython/data/ethane_model/species_dictionary.txt new file mode 100644 index 0000000000..a17cc21c80 --- /dev/null +++ b/ipython/data/ethane_model/species_dictionary.txt @@ -0,0 +1,252 @@ +Ar +1 Ar u0 p4 c0 + +He +1 He u0 p1 c0 + +Ne +1 Ne u0 p4 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +ethane(1) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +methane(2) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3(3) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H5(4) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +H(5) +multiplicity 2 +1 H u1 p0 c0 + +C2H4(9) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +H2(8) +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C2H3(14) +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H2(20) +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H2(28) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H7(16) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H7(25) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7(39) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7(30) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H7(40) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6(26) +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6(79) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6(42) +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H9(17) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C3H5(29) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H6(63) +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H5(32) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5(153) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + diff --git a/ipython/data/ethane_model/tran.dat b/ipython/data/ethane_model/tran.dat new file mode 100644 index 0000000000..dfdf46cbfd --- /dev/null +++ b/ipython/data/ethane_model/tran.dat @@ -0,0 +1,29 @@ +! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data +! Name Index epsilon/k_B sigma mu alpha Zrot Source +Ar 0 136.501 3.330 0.000 0.000 0.000 ! GRI-Mech +He 0 10.200 2.576 0.000 0.000 0.000 ! NOx2018 +Ne 0 148.600 3.758 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! +N2 1 97.530 3.621 0.000 1.760 4.000 ! GRI-Mech +ethane(1) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech +methane(2) 2 141.400 3.746 0.000 2.600 13.000 ! GRI-Mech +CH3(3) 2 144.001 3.800 0.000 0.000 0.000 ! GRI-Mech +C2H5(4) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech +H(5) 0 145.000 2.050 0.000 0.000 0.000 ! GRI-Mech +C2H4(9) 2 280.801 3.971 0.000 0.000 1.500 ! GRI-Mech +H2(8) 1 38.000 2.920 0.000 0.790 280.000 ! GRI-Mech +C2H3(14) 2 209.001 4.100 0.000 0.000 1.000 ! GRI-Mech +C2H2(20) 1 209.001 4.100 0.000 0.000 2.500 ! GRI-Mech +C2H2(28) 2 209.000 4.100 0.000 0.000 2.500 ! NOx2018 +C3H7(16) 2 266.801 4.982 0.000 0.000 1.000 ! GRI-Mech +C4H7(25) 2 348.453 5.213 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method) +C4H7(39) 2 366.039 5.509 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=475.38 K, Pc=41.3 bar (from Joback method) +C4H7(30) 2 348.453 5.213 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method) +C4H7(40) 2 348.453 5.213 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method) +C4H6(26) 2 357.002 5.180 0.000 0.000 1.000 ! GRI-Mech +C4H6(79) 2 381.310 5.503 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=495.21 K, Pc=43.17 bar (from Joback method) +C4H6(42) 2 359.053 5.289 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=466.30 K, Pc=45.78 bar (from Joback method) +C4H9(17) 2 357.002 5.176 0.000 0.000 1.000 ! GRI-Mech +C3H5(29) 2 260.001 4.850 0.000 0.000 1.000 ! GRI-Mech +C4H6(63) 2 360.421 5.186 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method) +C4H5(32) 2 357.002 5.180 0.000 0.000 1.000 ! GRI-Mech +C4H5(153) 2 366.854 5.294 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=476.43 K, Pc=46.66 bar (from Joback method) diff --git a/ipython/data/minimal_model/chem_annotated.inp b/ipython/data/minimal_model/chem_annotated.inp deleted file mode 100644 index 89cfff8266..0000000000 --- a/ipython/data/minimal_model/chem_annotated.inp +++ /dev/null @@ -1,409 +0,0 @@ -ELEMENTS H C O N Ne Ar He Si S Cl END - -SPECIES - Ar ! Ar - He ! He - Ne ! Ne - N2 ! N2 - ethane(1) ! ethane(1) - CH3(2) ! [CH3](2) - C2H5(3) ! C[CH2](3) - H(4) ! [H](4) - C(6) ! C(6) - C2H4(8) ! C=C(8) - H2(12) ! [H][H](12) - C2H3(13) ! [CH]=C(13) - C3H7(14) ! [CH2]CC(14) - C#C(25) ! C#C(25) - C4H7(28) ! [CH2]CC=C(28) - C4H6(30) ! C=CC=C(30) - C3H5(32) ! [CH]=CC(32) - C4H7(38) ! [CH2]C1CC1(38) - C4H7(42) ! C=C[CH]C(42) -END - - - -THERM ALL - 300.000 1000.000 5000.000 - -! Thermo library: primaryThermoLibrary -Ar Ar1 G200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 - -! Thermo library: primaryThermoLibrary -He He1 G200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 - -! Thermo library: primaryThermoLibrary -Ne Ne1 G200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 - -! Thermo library: primaryThermoLibrary -N2 N 2 G200.000 6000.000 1000.00 1 - 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 --9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 - 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 - -! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) -ethane(1) C 2 H 6 G100.000 5000.000 954.51 1 - 4.58979490E+00 1.41508373E-02-4.75965840E-06 8.60303049E-10-6.21723965E-14 2 --1.27217505E+04-3.61718686E+00 3.78034593E+00-3.24276322E-03 5.52385465E-05 3 --6.38587824E-08 2.28640032E-11-1.16203414E+04 5.21029672E+00 4 - -! Thermo library: primaryThermoLibrary + radical(CH3) -CH3(2) C 1 H 3 G100.000 5000.000 1337.61 1 - 3.54142760E+00 4.76791382E-03-1.82150841E-06 3.28881950E-10-2.22549836E-14 2 - 1.62239724E+04 1.66052159E+00 3.91546966E+00 1.84152191E-03 3.48747999E-06 3 --3.32754149E-09 8.49978933E-13 1.62856393E+04 3.51733949E-01 4 - -! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) -C2H5(3) C 2 H 5 G100.000 5000.000 900.31 1 - 5.15617174E+00 9.43129067E-03-1.81949838E-06 2.21205004E-10-1.43489057E-14 2 - 1.20640975E+04-2.91077934E+00 3.82185005E+00-3.43378192E-03 5.09264055E-05 3 --6.20221249E-08 2.37077855E-11 1.30660123E+04 7.61638388E+00 4 - -! Thermo library: primaryThermoLibrary -H(4) H 1 G100.000 5000.000 4484.82 1 - 2.50003916E+00-3.40586045E-08 1.10996924E-11-1.60664106E-15 8.71471667E-20 2 - 2.54741818E+04-4.45221594E-01 2.50000000E+00-1.08860897E-13 1.40734568E-16 3 --5.92258814E-20 7.66587112E-24 2.54742178E+04-4.44972896E-01 4 - -! Thermo library: primaryThermoLibrary -C(6) C 1 H 4 G100.000 5000.000 1084.13 1 - 9.08313739E-01 1.14540067E-02-4.57169366E-06 8.29181308E-10-5.66306408E-14 2 --9.71999547E+03 1.39928224E+01 4.20540691E+00-5.35547766E-03 2.51120035E-05 3 --2.13758865E-08 5.97507989E-12-1.01619429E+04-9.21249253E-01 4 - -! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C2H4(8) C 2 H 4 G100.000 5000.000 940.43 1 - 5.20280168E+00 7.82475799E-03-2.12702899E-06 3.79737061E-10-2.94709582E-14 2 - 3.93636002E+03-6.62303115E+00 3.97980494E+00-7.57634497E-03 5.53000824E-05 3 --6.36259576E-08 2.31784291E-11 5.07745828E+03 4.04601267E+00 4 - -! Thermo library: primaryThermoLibrary -H2(12) H 2 G100.000 5000.000 1959.08 1 - 2.78815583E+00 5.87653941E-04 1.59004331E-07-5.52726812E-11 4.34302082E-15 2 --5.96138366E+02 1.12791966E-01 3.43536421E+00 2.12709522E-04-2.78623158E-07 3 - 3.40265688E-10-7.76028337E-14-1.03135985E+03-3.90841769E+00 4 - -! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) -C2H3(13) C 2 H 3 G100.000 5000.000 931.98 1 - 5.44813107E+00 4.98327331E-03-1.08803890E-06 1.79796949E-10-1.45062513E-14 2 - 3.38297071E+04-4.87901034E+00 3.90665134E+00-4.06174057E-03 3.86755114E-05 3 --4.62941932E-08 1.72884714E-11 3.47971806E+04 6.09808171E+00 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group -! (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) -C3H7(14) C 3 H 7 G100.000 5000.000 995.41 1 - 5.69425939E+00 1.96034259E-02-7.42054586E-06 1.35884122E-09-9.56224559E-14 2 - 8.87586945E+03-4.32861513E+00 3.09192556E+00 1.32170970E-02 2.75852925E-05 3 --3.90855887E-08 1.43316334E-11 1.02284112E+04 1.24057425E+01 4 - -! Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) -C#C(25) C 2 H 2 G100.000 5000.000 888.63 1 - 5.76205672E+00 2.37156728E-03-1.49570518E-07-2.19184024E-11 2.21803931E-15 2 - 2.50944454E+04-9.82614977E+00 3.03574274E+00 7.71244864E-03 2.53470577E-06 3 --1.08129911E-08 5.50741840E-12 2.58526445E+04 4.54462926E+00 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group -! (Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(RCCJ) -C4H7(28) C 4 H 7 G100.000 5000.000 1000.95 1 - 7.59476146E+00 2.06425238E-02-7.89786242E-06 1.45965147E-09-1.03414080E-13 2 - 2.08073219E+04-1.19157525E+01 2.68060393E+00 2.10826948E-02 2.02118910E-05 3 --3.64237902E-08 1.41442606E-11 2.27528016E+04 1.66008926E+01 4 - -! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + group(Cds-Cds(Cds-Cds)H) + gauche(CsOsCdSs) + other(R) + -! group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C4H6(30) C 4 H 6 G100.000 5000.000 940.95 1 - 1.10824600E+01 1.17733335E-02-3.11402962E-06 5.37718360E-10-4.10600181E-14 2 - 8.42123300E+03-3.51702407E+01 2.68201658E+00 1.69327220E-02 3.73632227E-05 3 --6.26457659E-08 2.59136452E-11 1.13546033E+04 1.20325469E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group -! (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) -C3H5(32) C 3 H 5 G100.000 5000.000 997.87 1 - 5.66469529E+00 1.44326367E-02-5.46739500E-06 1.00158261E-09-7.04862777E-14 2 - 2.93870921E+04-4.48503353E+00 3.23408549E+00 1.18207819E-02 1.70307519E-05 3 --2.64368758E-08 9.91228999E-12 3.04873063E+04 1.03182642E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsCsH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsHHH) + -! other(R) + ring(Cyclopropane) + radical(Isobutyl) -C4H7(38) C 4 H 7 G100.000 5000.000 926.07 1 - 1.02346473E+01 1.41131559E-02-2.99924875E-06 4.56619334E-10-3.49798669E-14 2 - 2.27933478E+04-2.92349459E+01 3.04736392E+00 5.45573406E-03 7.53307460E-05 3 --1.02226494E-07 4.01827541E-11 2.58269389E+04 1.40791130E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cs-(Cds-Cds)HHH) + gauche(Cs(RRRR)) + other(R) + -! group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + radical(Allyl_P) -C4H7(42) C 4 H 7 G100.000 5000.000 998.55 1 - 7.82797399E+00 2.08401442E-02-7.96757761E-06 1.47338627E-09-1.04526288E-13 2 - 1.26472555E+04-1.65749915E+01 2.64215209E+00 2.15951606E-02 2.09692283E-05 3 --3.79221130E-08 1.47849727E-11 1.46809423E+04 1.34334361E+01 4 - -END - - - -REACTIONS KCAL/MOLE MOLES - -! Reaction index: Chemkin #1; RMG #1 -! Template reaction: R_Recombination -! Flux pairs: CH3(2), ethane(1); CH3(2), ethane(1); -! Exact match found for rate rule (C_methyl;C_methyl) -CH3(2)+CH3(2)=ethane(1) 8.260e+17 -1.400 1.000 - -! Reaction index: Chemkin #2; RMG #4 -! Template reaction: H_Abstraction -! Flux pairs: ethane(1), C2H5(3); CH3(2), C(6); -! Estimated using template (C/H3/Cs;C_methyl) for rate rule (C/H3/Cs\H3;C_methyl) -! Multiplied by reaction path degeneracy 6 -ethane(1)+CH3(2)=C2H5(3)+C(6) 4.488e-05 4.990 8.000 - -! Reaction index: Chemkin #3; RMG #2 -! Template reaction: R_Recombination -! Flux pairs: C2H5(3), ethane(1); H(4), ethane(1); -! Exact match found for rate rule (C_rad/H2/Cs;H_rad) -C2H5(3)+H(4)=ethane(1) 1.000e+14 0.000 0.000 - -! Reaction index: Chemkin #4; RMG #13 -! Template reaction: R_Recombination -! Flux pairs: CH3(2), C(6); H(4), C(6); -! Exact match found for rate rule (C_methyl;H_rad) -CH3(2)+H(4)=C(6) 1.930e+14 0.000 0.270 - -! Reaction index: Chemkin #5; RMG #6 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2H4(8), C2H5(3); H(4), C2H5(3); -! Exact match found for rate rule (Cds-HH_Cds-HH;HJ) -! Multiplied by reaction path degeneracy 2 -H(4)+C2H4(8)=C2H5(3) 4.620e+08 1.640 1.010 - -! Reaction index: Chemkin #6; RMG #8 -! Template reaction: Disproportionation -! Flux pairs: CH3(2), C(6); C2H5(3), C2H4(8); -! Exact match found for rate rule (C_methyl;Cmethyl_Csrad) -! Multiplied by reaction path degeneracy 3 -CH3(2)+C2H5(3)=C(6)+C2H4(8) 6.570e+14 -0.680 0.000 - -! Reaction index: Chemkin #7; RMG #11 -! Template reaction: Disproportionation -! Flux pairs: C2H5(3), ethane(1); C2H5(3), C2H4(8); -! Exact match found for rate rule (C_rad/H2/Cs;Cmethyl_Csrad) -! Multiplied by reaction path degeneracy 3 -C2H5(3)+C2H5(3)=ethane(1)+C2H4(8) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #8; RMG #15 -! Template reaction: H_Abstraction -! Flux pairs: ethane(1), C2H5(3); H(4), H2(12); -! Estimated using template (C/H3/Cs;H_rad) for rate rule (C/H3/Cs\H3;H_rad) -! Multiplied by reaction path degeneracy 6 -ethane(1)+H(4)=C2H5(3)+H2(12) 6.180e+03 3.240 7.100 - -! Reaction index: Chemkin #9; RMG #17 -! Template reaction: Disproportionation -! Flux pairs: C2H5(3), C2H4(8); H(4), H2(12); -! Exact match found for rate rule (H_rad;Cmethyl_Csrad) -! Multiplied by reaction path degeneracy 6 -C2H5(3)+H(4)=C2H4(8)+H2(12) 2.166e+13 0.000 0.000 - -! Reaction index: Chemkin #10; RMG #18 -! Template reaction: H_Abstraction -! Flux pairs: C(6), CH3(2); H(4), H2(12); -! Exact match found for rate rule (C_methane;H_rad) -! Multiplied by reaction path degeneracy 4 -H(4)+C(6)=CH3(2)+H2(12) 8.760e-01 4.340 8.200 - -! Reaction index: Chemkin #11; RMG #19 -! Template reaction: R_Recombination -! Flux pairs: H(4), H2(12); H(4), H2(12); -! Exact match found for rate rule (H_rad;H_rad) -H(4)+H(4)=H2(12) 1.090e+11 0.000 1.500 - -! Reaction index: Chemkin #12; RMG #23 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: CH3(2), C3H7(14); C2H4(8), C3H7(14); -! Exact match found for rate rule (Cds-HH_Cds-HH;CsJ-HHH) -! Multiplied by reaction path degeneracy 2 -CH3(2)+C2H4(8)=C3H7(14) 4.180e+04 2.410 5.630 - -! Reaction index: Chemkin #13; RMG #20 -! Template reaction: R_Recombination -! Flux pairs: C2H3(13), C2H4(8); H(4), C2H4(8); -! Exact match found for rate rule (Cd_pri_rad;H_rad) -H(4)+C2H3(13)=C2H4(8) 1.210e+14 0.000 0.000 - -! Reaction index: Chemkin #14; RMG #24 -! Template reaction: H_Abstraction -! Flux pairs: C(6), CH3(2); C2H3(13), C2H4(8); -! Estimated using template (C_methane;Cd_pri_rad) for rate rule (C_methane;Cd_Cd\H2_pri_rad) -! Multiplied by reaction path degeneracy 4 -C(6)+C2H3(13)=CH3(2)+C2H4(8) 2.236e-02 4.340 5.700 - -! Reaction index: Chemkin #15; RMG #27 -! Template reaction: H_Abstraction -! Flux pairs: ethane(1), C2H5(3); C2H3(13), C2H4(8); -! Estimated using template (C/H3/Cs;Cd_Cd\H2_pri_rad) for rate rule (C/H3/Cs\H3;Cd_Cd\H2_pri_rad) -! Multiplied by reaction path degeneracy 6 -ethane(1)+C2H3(13)=C2H5(3)+C2H4(8) 1.080e-03 4.550 3.500 - -! Reaction index: Chemkin #16; RMG #28 -! Template reaction: H_Abstraction -! Flux pairs: H2(12), H(4); C2H3(13), C2H4(8); -! Estimated using template (H2;Cd_pri_rad) for rate rule (H2;Cd_Cd\H2_pri_rad) -! Multiplied by reaction path degeneracy 2 -H2(12)+C2H3(13)=H(4)+C2H4(8) 9.460e+03 2.560 5.030 - -! Reaction index: Chemkin #17; RMG #29 -! Template reaction: Disproportionation -! Flux pairs: C2H3(13), C2H4(8); C2H5(3), C2H4(8); -! Exact match found for rate rule (Cd_pri_rad;Cmethyl_Csrad) -! Multiplied by reaction path degeneracy 3 -C2H5(3)+C2H3(13)=C2H4(8)+C2H4(8) 4.560e+14 -0.700 0.000 - -! Reaction index: Chemkin #18; RMG #59 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C#C(25), C2H3(13); H(4), C2H3(13); -! Exact match found for rate rule (Ct-H_Ct-H;HJ) -! Multiplied by reaction path degeneracy 2 -H(4)+C#C(25)=C2H3(13) 1.030e+09 1.640 2.110 - -! Reaction index: Chemkin #19; RMG #61 -! Template reaction: Disproportionation -! Flux pairs: CH3(2), C(6); C2H3(13), C#C(25); -! Estimated using template (C_methyl;CH_d_Rrad) for rate rule (C_methyl;Cd_Cdrad) -! Multiplied by reaction path degeneracy 2 -CH3(2)+C2H3(13)=C(6)+C#C(25) 2.277e+06 1.870 -1.110 - -! Reaction index: Chemkin #20; RMG #65 -! Template reaction: Disproportionation -! Flux pairs: C2H5(3), ethane(1); C2H3(13), C#C(25); -! Estimated using template (Cs_rad;XH_d_Rrad) for rate rule (C_rad/H2/Cs;Cd_Cdrad) -! Multiplied by reaction path degeneracy 2 -C2H5(3)+C2H3(13)=ethane(1)+C#C(25) 1.932e+06 1.870 -1.110 - -! Reaction index: Chemkin #21; RMG #68 -! Template reaction: Disproportionation -! Flux pairs: H(4), H2(12); C2H3(13), C#C(25); -! Estimated using template (H_rad;CH_d_Rrad) for rate rule (H_rad;Cd_Cdrad) -! Multiplied by reaction path degeneracy 4 -H(4)+C2H3(13)=H2(12)+C#C(25) 1.358e+09 1.500 -0.890 - -! Reaction index: Chemkin #22; RMG #77 -! Template reaction: Disproportionation -! Flux pairs: C2H3(13), C2H4(8); C2H3(13), C#C(25); -! Estimated using template (Y_rad;XH_Rrad) for rate rule (Cd_pri_rad;Cd_Cdrad) -! Multiplied by reaction path degeneracy 2 -C2H3(13)+C2H3(13)=C2H4(8)+C#C(25) 4.670e+09 0.969 -3.686 - -! Reaction index: Chemkin #23; RMG #71 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2H4(8), C4H7(28); C2H3(13), C4H7(28); -! Exact match found for rate rule (Cds-HH_Cds-HH;CdsJ-H) -! Multiplied by reaction path degeneracy 2 -C2H4(8)+C2H3(13)=C4H7(28) 2.860e+04 2.410 1.800 - -! Reaction index: Chemkin #24; RMG #97 -! Template reaction: Intra_R_Add_Exocyclic -! Flux pairs: C4H7(28), C4H7(38); -! Exact match found for rate rule (R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H) -C4H7(28)=C4H7(38) 3.840e+10 0.210 8.780 - -! Reaction index: Chemkin #25; RMG #82 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: CH3(2), C3H5(32); C#C(25), C3H5(32); -! Exact match found for rate rule (Ct-H_Ct-H;CsJ-HHH) -! Multiplied by reaction path degeneracy 2 -CH3(2)+C#C(25)=C3H5(32) 1.338e+05 2.410 6.770 - -! Reaction index: Chemkin #26; RMG #79 -! Template reaction: R_Recombination -! Flux pairs: C2H3(13), C4H6(30); C2H3(13), C4H6(30); -! Exact match found for rate rule (Cd_pri_rad;Cd_pri_rad) -C2H3(13)+C2H3(13)=C4H6(30) 7.230e+13 0.000 0.000 - -! Reaction index: Chemkin #27; RMG #98 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C4H6(30), C4H7(28); H(4), C4H7(28); -! Exact match found for rate rule (Cds-CdH_Cds-HH;HJ) -! Multiplied by reaction path degeneracy 2 -H(4)+C4H6(30)=C4H7(28) 3.240e+08 1.640 2.400 - -! Reaction index: Chemkin #28; RMG #111 -! Template reaction: Disproportionation -! Flux pairs: CH3(2), C(6); C4H7(28), C4H6(30); -! Estimated using template (C_methyl;Cpri_Rrad) for rate rule (C_methyl;C/H2/De_Csrad) -! Multiplied by reaction path degeneracy 2 -CH3(2)+C4H7(28)=C(6)+C4H6(30) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #29; RMG #120 -! Template reaction: Disproportionation -! Flux pairs: C2H5(3), ethane(1); C4H7(28), C4H6(30); -! Estimated using template (C_pri_rad;Cpri_Rrad) for rate rule (C_rad/H2/Cs;C/H2/De_Csrad) -! Multiplied by reaction path degeneracy 2 -C2H5(3)+C4H7(28)=ethane(1)+C4H6(30) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #30; RMG #132 -! Template reaction: Disproportionation -! Flux pairs: H(4), H2(12); C4H7(28), C4H6(30); -! Estimated using template (H_rad;Cpri_Rrad) for rate rule (H_rad;C/H2/De_Csrad) -! Multiplied by reaction path degeneracy 4 -H(4)+C4H7(28)=H2(12)+C4H6(30) 7.240e+12 0.000 0.000 - -! Reaction index: Chemkin #31; RMG #162 -! Template reaction: Disproportionation -! Flux pairs: C2H3(13), C2H4(8); C4H7(28), C4H6(30); -! Estimated using template (Cd_pri_rad;Cpri_Rrad) for rate rule (Cd_pri_rad;C/H2/De_Csrad) -! Multiplied by reaction path degeneracy 2 -C2H3(13)+C4H7(28)=C2H4(8)+C4H6(30) 2.420e+12 0.000 0.000 - -! Reaction index: Chemkin #32; RMG #104 -! Template reaction: intra_H_migration -! Flux pairs: C4H7(42), C4H7(28); -! Exact match found for rate rule (R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) -! Multiplied by reaction path degeneracy 3 -C4H7(42)=C4H7(28) 6.180e+09 1.220 47.800 - -! Reaction index: Chemkin #33; RMG #312 -! Template reaction: Disproportionation -! Flux pairs: C2H5(3), ethane(1); C4H7(42), C4H6(30); -! Estimated using template (C_rad/H2/Cs;Cmethyl_Csrad) for rate rule (C_rad/H2/Cs;Cmethyl_Csrad/H/Cd) -! Multiplied by reaction path degeneracy 3 -C2H5(3)+C4H7(42)=ethane(1)+C4H6(30) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #34; RMG #325 -! Template reaction: Disproportionation -! Flux pairs: CH3(2), C(6); C4H7(42), C4H6(30); -! Estimated using template (C_methyl;Cmethyl_Csrad) for rate rule (C_methyl;Cmethyl_Csrad/H/Cd) -! Multiplied by reaction path degeneracy 3 -CH3(2)+C4H7(42)=C(6)+C4H6(30) 6.570e+14 -0.680 0.000 - -! Reaction index: Chemkin #35; RMG #326 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: H(4), C4H7(42); C4H6(30), C4H7(42); -! Exact match found for rate rule (Cds-HH_Cds-CdH;HJ) -! Multiplied by reaction path degeneracy 2 -H(4)+C4H6(30)=C4H7(42) 4.620e+08 1.640 -0.470 - -! Reaction index: Chemkin #36; RMG #329 -! Template reaction: Disproportionation -! Flux pairs: C2H3(13), C4H6(30); C4H7(42), C2H4(8); -! Estimated using template (Cd_pri_rad;Cmethyl_Csrad) for rate rule (Cd_pri_rad;Cmethyl_Csrad/H/Cd) -! Multiplied by reaction path degeneracy 3 -C2H3(13)+C4H7(42)=C2H4(8)+C4H6(30) 4.560e+14 -0.700 0.000 - -! Reaction index: Chemkin #37; RMG #335 -! Template reaction: Disproportionation -! Flux pairs: H(4), H2(12); C4H7(42), C4H6(30); -! Estimated using template (H_rad;Cmethyl_Csrad) for rate rule (H_rad;Cmethyl_Csrad/H/Cd) -! Multiplied by reaction path degeneracy 6 -H(4)+C4H7(42)=H2(12)+C4H6(30) 2.166e+13 0.000 0.000 - -END - diff --git a/ipython/data/minimal_model/chemkin_mole_fractions.csv b/ipython/data/minimal_model/chemkin_mole_fractions.csv deleted file mode 100644 index fe0009005f..0000000000 --- a/ipython/data/minimal_model/chemkin_mole_fractions.csv +++ /dev/null @@ -1,126 +0,0 @@ -Time (s),Volume (cm3),ethane(1),CH3(2),C2H5(3),H(4),C(6),C2H4(8),H2(12),C2H3(13),C3H7(14),C#C(25),C4H7(28),C4H6(30),C4H7(42) -0,1,1,0,0,0,0,0,0,0,0,0,0,0,0 -8.09E-16,1,1,9.84E-14,2.51E-16,2.51E-16,3.49E-24,2.81E-24,6.16E-24,7.99E-42,1.69E-46,1.75E-49,2.97E-74,4.58E-82,1.03E-82 -9.39E-12,1,1,1.14E-09,2.91E-12,2.91E-12,3.52E-16,2.84E-16,6.22E-16,6.18E-30,1.33E-30,9.17E-34,1.69E-50,1.50E-54,3.37E-55 -4.72E-10,1,0.9999999,5.74E-08,1.48E-10,1.45E-10,8.89E-13,7.22E-13,1.56E-12,1.48E-24,6.63E-24,7.97E-27,3.37E-40,8.45E-43,1.90E-43 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ethane(1)+CH3(2)=C2H5(3)+C(6),dln[ethane(1)]/dln[k3]: C2H5(3)+H(4)=ethane(1),dln[ethane(1)]/dln[k4]: CH3(2)+H(4)=C(6),dln[ethane(1)]/dln[k5]: H(4)+C2H4(8)=C2H5(3),dln[ethane(1)]/dln[k7]: C2H5(3)+C2H5(3)=ethane(1)+C2H4(8),dln[ethane(1)]/dln[k8]: ethane(1)+H(4)=C2H5(3)+H2(12),dln[ethane(1)]/dln[k9]: C2H5(3)+H(4)=C2H4(8)+H2(12),dln[ethane(1)]/dln[k10]: H(4)+C(6)=CH3(2)+H2(12),dln[ethane(1)]/dln[k14]: C(6)+C2H3(13)=CH3(2)+C2H4(8) -0,0,0,0,0,0,0,0,0,0,0 -8.09E-16,0,0,0,0,0,0,0,0,0,0 -9.39E-12,0,0,0,0,0,0,0,0,0,0 -4.72E-10,0,0,0,0,0,0,0,0,0,0 -7.60E-09,0,0,0,0,0,0,0,0,0,0 -2.31E-08,0,0,0,0,0,0,0,0,0,0 -4.72E-08,0,0,0,0,0,0,0,0,0,0 -8.70E-08,0,0,0,0,0,0,0,0,0,0 -1.79E-07,0,0,0,0,0,0,0,0,0,0 -4.43E-07,0,0,0,0,0,0,0,0,0,0 -8.30E-07,0,0,0,0,0,0,0,0,0,0 -1.41E-06,0,0,0,0,0,0,0,0,0,0 -1.99E-06,0,0,0,0,0,0,0,0,0,0 -2.91E-06,0,0,0,0,0,0,0,0,0,0 -3.96E-06,-0.001632843,-0.001723846,0,0,-0.001155513,0,0,0,0,0 -5.00E-06,-0.002408659,-0.003016982,0,0,-0.001922567,0,-0.001442376,0,0,0 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-4.90E-04,-0.1649916,-0.129724,0.1675837,0.245945,-0.09193749,0.04870801,-0.7558332,0.03621996,-0.1722208,-0.06236866 -4.95E-04,-0.1664211,-0.129249,0.1685325,0.246171,-0.09184827,0.04910526,-0.759653,0.03640999,-0.1727011,-0.06259457 -5.00E-04,-0.1678425,-0.1287763,0.169471,0.2463889,-0.09175639,0.04949932,-0.7634335,0.03659778,-0.1731689,-0.06281608 \ No newline at end of file diff --git a/ipython/data/minimal_model/tran.dat b/ipython/data/minimal_model/tran.dat deleted file mode 100644 index 39d33c2ed3..0000000000 --- a/ipython/data/minimal_model/tran.dat +++ /dev/null @@ -1,21 +0,0 @@ -! Species Shape LJ-depth LJ-diam DiplMom Polzblty RotRelaxNum Data -! Name Index epsilon/k_B sigma mu alpha Zrot Source -Ar 0 136.501 3.330 0.000 0.000 0.000 ! GRI-Mech -He 0 148.600 3.758 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! -Ne 0 148.600 3.758 0.000 0.000 0.000 ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases! -N2 1 97.530 3.621 0.000 1.760 4.000 ! GRI-Mech -ethane(1) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech -CH3(2) 2 144.001 3.800 0.000 0.000 0.000 ! GRI-Mech -C2H5(3) 2 252.301 4.302 0.000 0.000 1.500 ! GRI-Mech -C(6) 2 141.400 3.746 0.000 2.600 13.000 ! GRI-Mech -H(4) 0 145.000 2.050 0.000 0.000 0.000 ! GRI-Mech -C2H4(8) 2 280.801 3.971 0.000 0.000 1.500 ! GRI-Mech -H2(12) 1 38.000 2.920 0.000 0.790 280.000 ! GRI-Mech -C3H7(14) 2 266.801 4.982 0.000 0.000 1.000 ! GRI-Mech -C2H3(13) 2 209.001 4.100 0.000 0.000 1.000 ! GRI-Mech -C#C(25) 1 209.001 4.100 0.000 0.000 2.500 ! GRI-Mech -C4H7(28) 2 348.453 5.213 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method) -C4H7(38) 2 366.039 5.509 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=475.38 K, Pc=41.3 bar (from Joback method) -C3H5(32) 2 260.001 4.850 0.000 0.000 1.000 ! GRI-Mech -C4H6(30) 2 357.002 5.180 0.000 0.000 1.000 ! GRI-Mech -C4H7(42) 2 359.053 5.289 0.000 0.000 0.000 ! Epsilon & sigma estimated with Tc=466.30 K, Pc=45.78 bar (from Joback method) diff --git a/ipython/data/parseSource/chem_annotated.inp b/ipython/data/parseSource/chem_annotated.inp deleted file mode 100644 index 5f26db9422..0000000000 --- a/ipython/data/parseSource/chem_annotated.inp +++ /dev/null @@ -1,4400 +0,0 @@ -ELEMENTS - H - D /2.014/ - T /3.016/ - C - CI /13.003/ - O - OI /18.000/ - N - Ne - Ar - He - Si - S - Cl -END - -SPECIES - N2 ! N2 - Ar ! Ar - He ! He - Ne ! Ne - ethane(1) ! ethane(1) - O(2) ! O(2) - H2(3) ! H2(3) - H(4) ! H(4) - OH(5) ! OH(5) - HO2(6) ! HO2(6) - O2(7) ! O2(7) - H2O2(8) ! H2O2(8) - CH(9) ! CH(9) - CO(10) ! CO(10) - CH2(11) ! CH2(11) - HCO(12) ! HCO(12) - CH2(S)(13) ! CH2(S)(13) - CH3(14) ! CH3(14) - CH2O(15) ! CH2O(15) - CH4(16) ! CH4(16) - CO2(17) ! CO2(17) - CH2OH(18) ! CH2OH(18) - CH3O(19) ! CH3O(19) - CH3OH(20) ! CH3OH(20) - C2H(21) ! C2H(21) - C2H2(22) ! C2H2(22) - HCCO(23) ! HCCO(23) - C2H3(24) ! C2H3(24) - CH2CO(25) ! CH2CO(25) - C2H4(26) ! C2H4(26) - C2H5(27) ! C2H5(27) - H2O(28) ! H2O(28) - C(29) ! C(29) - HCCOH(30) ! HCCOH(30) - CH2CHO(31) ! CH2CHO(31) - CH3CHO(32) ! CH3CHO(32) - C3H8(33) ! C3H8(33) -END - - - -THERM ALL - 300.000 1000.000 5000.000 - -! Thermo library: primaryThermoLibrary -N2 N 2 G 200.000 6000.000 1000.00 1 - 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 --9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 - 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 - -! Thermo library: primaryThermoLibrary -Ar Ar 1 G 200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 - -! Thermo library: primaryThermoLibrary -He He 1 G 200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 - -! Thermo library: primaryThermoLibrary -Ne Ne 1 G 200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 - -! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) -ethane(1) H 6C 2 G 100.000 5000.000 954.52 1 - 4.58988896E+00 1.41506750E-02-4.75956384E-06 8.60280543E-10-6.21705194E-14 2 --1.27217893E+04-3.61771500E+00 3.78031807E+00-3.24242222E-03 5.52372979E-05 3 --6.38570868E-08 2.28632477E-11-1.16203402E+04 5.21039581E+00 4 - -! Thermo library: primaryThermoLibrary -O(2) O 1 G 100.000 5000.000 4383.16 1 - 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 - 2.92302130E+04 4.09082457E+00 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 --1.33367320E-19 1.74989654E-23 2.92302441E+04 4.09104286E+00 4 - -! Thermo library: primaryThermoLibrary -H2(3) H 2 G 100.000 5000.000 1959.07 1 - 2.78818815E+00 5.87611948E-04 1.59023990E-07-5.52766269E-11 4.34330841E-15 2 --5.96157437E+02 1.12600366E-01 3.43536390E+00 2.12712208E-04-2.78629248E-07 3 - 3.40270465E-10-7.76040165E-14-1.03135983E+03-3.90841650E+00 4 - -! Thermo library: primaryThermoLibrary -H(4) H 1 G 100.000 5000.000 4383.16 1 - 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 - 2.54741866E+04-4.45191184E-01 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 --1.33367320E-19 1.74989654E-23 2.54742178E+04-4.44972897E-01 4 - -! Thermo library: primaryThermoLibrary -OH(5) H 1O 1 G 100.000 5000.000 1145.75 1 - 3.07194309E+00 6.04010389E-04-1.39753452E-08-2.13452867E-11 2.48071154E-15 2 - 3.57938529E+03 4.57798140E+00 3.51456759E+00 2.92824084E-05-5.32179734E-07 3 - 1.01950960E-09-3.85952576E-13 3.41425422E+03 2.10435046E+00 4 - -! Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) + radical(HOOJ) -HO2(6) H 1O 2 G 100.000 5000.000 932.13 1 - 3.21021566E+00 3.67945976E-03-1.27703908E-06 2.18050842E-10-1.46342606E-14 2 --9.10359153E+02 8.18304721E+00 4.04595236E+00-1.73474042E-03 1.03769964E-05 3 --1.02207286E-08 3.34930236E-12-9.86754563E+02 4.63578639E+00 4 - -! Thermo library: primaryThermoLibrary -O2(7) O 2 G 100.000 5000.000 1074.56 1 - 3.15382423E+00 1.67803805E-03-7.69971040E-07 1.51274718E-10-1.08781804E-14 2 --1.04081877E+03 6.16753895E+00 3.53732181E+00-1.21570934E-03 5.31617840E-06 3 --4.89443441E-09 1.45845049E-12-1.03858846E+03 4.68368405E+00 4 - -! Thermo group additivity estimation: group(Os-OsH) + gauche(Os(RR)) + other(R) + group(Os-OsH) + gauche(Os(RR)) + other(R) -H2O2(8) H 2O 2 G 100.000 5000.000 908.88 1 - 5.41580241E+00 2.61005447E-03-4.39876151E-07 4.91049517E-11-3.35156659E-15 2 --1.83029585E+04-4.02256755E+00 3.73135272E+00 3.35077597E-03 9.35007773E-06 3 --1.52096038E-08 6.41568636E-12-1.77211706E+04 5.45912711E+00 4 - -! Thermo library: primaryThermoLibrary + radical(Cs_P) -CH(9) H 1C 1 G 100.000 5000.000 926.51 1 - 2.33971285E+00 1.75861493E-03-8.02936241E-07 1.40462079E-10-8.47535508E-15 2 - 7.56507591E+04 1.13255563E+01 4.11489007E+00-3.61134141E-04-6.34709328E-06 3 - 1.05884266E-08-4.57040797E-12 7.50838551E+04 1.61267257E+00 4 - -! Thermo group additivity estimation: group(Ct-CtCs) + other(R) + group(Os-CsCs) + other(R) -CO(10) C 1O 1 G 100.000 5000.000 1116.88 1 - 1.33477706E+00 4.81707287E-03-1.66818523E-06 2.61888479E-10-1.58768673E-14 2 - 1.51842350E+03-8.57666494E-01 3.68067269E+00-3.58444259E-03 9.61515911E-06 3 --6.47307949E-09 1.49164804E-12 9.94401243E+02-1.24345945E+01 4 - -! Thermo library: primaryThermoLibrary -CH2(11) H 2C 1 G 100.000 5000.000 1104.64 1 - 3.14983343E+00 2.96674338E-03-9.76056319E-07 1.54115396E-10-9.50339103E-15 2 - 4.60581392E+04 4.77807908E+00 4.01192378E+00-1.54977785E-04 3.26297575E-06 3 --2.40421587E-09 5.69496019E-13 4.58676802E+04 5.33200860E-01 4 - -! Thermo group additivity estimation: group(Cds-OdHH) + other(R) + group(Od-Cd) + other(R) + radical(HCdsJO) -HCO(12) H 1C 1O 1 G 100.000 5000.000 1565.70 1 - 4.61830370E+00 5.04508265E-03-4.39266994E-06 9.73338388E-10-7.07479166E-14 2 - 2.78769631E+03-2.22747961E+00 4.35603138E+00-3.47097969E-03 1.25667037E-05 3 --9.99515708E-09 2.27896637E-12 3.99576998E+03 2.75108526E+00 4 - -! Thermo library: primaryThermoLibrary -CH2(S)(13) H 2C 1 G 100.000 5000.000 1442.37 1 - 2.62649142E+00 3.94760353E-03-1.49922800E-06 2.54536241E-10-1.62953563E-14 2 - 5.06917444E+04 6.78369005E+00 4.10264285E+00-1.44067511E-03 5.45066490E-06 3 --3.57999632E-09 7.56185145E-13 5.04005785E+04-4.11762482E-01 4 - -! Thermo library: primaryThermoLibrary + radical(CH3) -CH3(14) H 3C 1 G 100.000 5000.000 1337.62 1 - 3.54143812E+00 4.76789782E-03-1.82149991E-06 3.28880063E-10-2.22548343E-14 2 - 1.62239673E+04 1.66046111E+00 3.91546894E+00 1.84152941E-03 3.48745804E-06 3 --3.32751847E-09 8.49971176E-13 1.62856393E+04 3.51736601E-01 4 - -! Thermo group additivity estimation: group(Cds-OdHH) + other(R) + group(Od-Cd) + other(R) -CH2O(15) H 2C 1O 1 G 100.000 5000.000 1402.28 1 - 3.17993129E+00 9.55602022E-03-6.27303240E-06 1.33554906E-09-9.68413299E-14 2 --1.50752166E+04 4.31088080E+00 4.32289696E+00-5.06328228E-03 2.15155882E-05 3 --1.76521737E-08 4.31816089E-12-1.42789565E+04 2.39242162E+00 4 - -! Thermo library: primaryThermoLibrary -CH4(16) H 4C 1 G 100.000 5000.000 1084.14 1 - 9.08329295E-01 1.14539810E-02-4.57167921E-06 8.29177951E-10-5.66303659E-14 2 --9.72000229E+03 1.39927343E+01 4.20540421E+00-5.35544658E-03 2.51118989E-05 3 --2.13757576E-08 5.97502823E-12-1.01619428E+04-9.21239525E-01 4 - -! Thermo group additivity estimation: group(Cdd-OdOd) + other(R) + group(Od-Cd) + other(R) + group(Od-Cd) + other(R) -CO2(17) C 1O 2 G 100.000 5000.000 988.88 1 - 4.54608158E+00 2.91915722E-03-1.15485131E-06 2.27657003E-10-1.70912713E-14 2 --4.89803535E+04-1.43266720E+00 3.27861496E+00 2.74147870E-03 7.16089355E-06 3 --1.08029340E-08 4.14290753E-12-4.84703146E+04 5.97935208E+00 4 - -! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) + radical(CsJOH) -CH2OH(18) H 3C 1O 1 G 100.000 5000.000 895.02 1 - 6.05632046E+00 3.02170025E-03 1.72321082E-08-6.96328150E-11 5.18262240E-15 2 --4.89051419E+03-6.34777536E+00 3.71173951E+00 1.93115512E-03 2.12338214E-05 3 --3.03152373E-08 1.24875508E-11-4.00745919E+03 7.29202323E+00 4 - -! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) + radical(H3COJ) -CH3O(19) H 3C 1O 1 G 100.000 5000.000 916.91 1 - 4.01637398E+00 6.26786936E-03-1.58052587E-06 2.44569509E-10-1.70306126E-14 2 --4.49866236E+02 4.33795569E+00 4.00130507E+00-4.15618113E-03 3.26329703E-05 3 --3.71083624E-08 1.35693290E-11-6.15033828E+00 6.81389994E+00 4 - -! Thermo group additivity estimation: group(Cs-OsHHH) + gauche(Cs(RRRR)) + other(R) + group(Os-CsH) + gauche(Os(CsR)) + other(R) -CH3OH(20) H 4C 1O 1 G 100.000 5000.000 952.13 1 - 3.13804934E+00 1.03542564E-02-3.56960237E-06 6.22293646E-10-4.27811360E-14 2 --2.65518837E+04 8.08794050E+00 3.89497055E+00-7.71459600E-04 2.64759057E-05 3 --2.91798931E-08 1.00837068E-11-2.63358551E+04 6.36472839E+00 4 - -! Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) + radical(Acetyl) -C2H(21) H 1C 2 G 100.000 5000.000 1076.57 1 - 4.00848967E+00 2.06811107E-03 6.05261627E-08-1.17714252E-10 1.29286622E-14 2 - 6.65295067E+04 2.79635818E+00 3.03852610E+00 1.15449714E-02-2.13265767E-05 3 - 1.81934977E-08-5.41598896E-12 6.63980142E+04 5.96677223E+00 4 - -! Thermo group additivity estimation: group(Ct-CtH) + other(R) + group(Ct-CtH) + other(R) -C2H2(22) H 2C 2 G 100.000 5000.000 888.63 1 - 5.76205644E+00 2.37156778E-03-1.49570815E-07-2.19183307E-11 2.21803327E-15 2 - 2.50944456E+04-9.82614819E+00 3.03574285E+00 7.71244724E-03 2.53471113E-06 3 --1.08129988E-08 5.50742205E-12 2.58526445E+04 4.54462887E+00 4 - -! Thermo group additivity estimation: group(Cds-(Cdd-Od)HH) + gauche(CsOsCdSs) + other(ketene) + group(Cdd-CdsOd) + other(R) + group(Od-Cd) + other(R) + -! radical(Cds_P) -HCCO(23) H 1C 2O 1 G 100.000 5000.000 936.06 1 - 5.99810082E+00 3.14480485E-03-9.57807017E-07 1.55622566E-10-1.04309527E-14 2 - 2.19694663E+04-5.80233719E+00 3.45647418E+00 1.05728462E-02-7.35988856E-06 3 - 7.97361507E-10 8.64535546E-13 2.25956880E+04 7.09495927E+00 4 - -! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + radical(Cds_P) -C2H3(24) H 3C 2 G 100.000 5000.000 931.96 1 - 5.44796674E+00 4.98355922E-03-1.08820649E-06 1.79837006E-10-1.45096031E-14 2 - 3.38297741E+04-4.87808922E+00 3.90670506E+00-4.06240557E-03 3.86779851E-05 3 --4.62976144E-08 1.72900266E-11 3.47971783E+04 6.09789113E+00 4 - -! Thermo group additivity estimation: group(Cds-(Cdd-Od)HH) + gauche(CsOsCdSs) + other(ketene) + group(Cdd-CdsOd) + other(R) + group(Od-Cd) + other(R) -CH2CO(25) H 2C 2O 1 G 100.000 5000.000 956.67 1 - 5.76488600E+00 5.96570319E-03-1.98492972E-06 3.52760044E-10-2.51632382E-14 2 --7.92897400E+03-6.92140991E+00 3.52748134E+00 7.08347477E-03 9.17794232E-06 3 --1.64265466E-08 6.71166045E-12-7.12394242E+03 5.74373083E+00 4 - -! Thermo group additivity estimation: group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C2H4(26) H 4C 2 G 100.000 5000.000 940.44 1 - 5.20294321E+00 7.82451252E-03-2.12688544E-06 3.79702803E-10-2.94680952E-14 2 - 3.93630205E+03-6.62382497E+00 3.97976036E+00-7.57579555E-03 5.52980507E-05 3 --6.36231673E-08 2.31771702E-11 5.07746018E+03 4.04617096E+00 4 - -! Thermo group additivity estimation: group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(CsRRR)) + other(R) + radical(CCJ) -C2H5(27) H 5C 2 G 100.000 5000.000 900.31 1 - 5.15615837E+00 9.43131421E-03-1.81951229E-06 2.21208350E-10-1.43491870E-14 2 - 1.20641028E+04-2.91070458E+00 3.82185509E+00-3.43384536E-03 5.09266469E-05 3 --6.20224677E-08 2.37079459E-11 1.30660121E+04 7.61636605E+00 4 - -! Thermo library: primaryThermoLibrary -H2O(28) H 2O 1 G 100.000 5000.000 1130.24 1 - 2.84325254E+00 2.75108207E-03-7.81029605E-07 1.07243207E-10-5.79388721E-15 2 --2.99586137E+04 5.91040804E+00 4.05763554E+00-7.87932507E-04 2.90876396E-06 3 --1.47517553E-09 2.12837879E-13-3.02815866E+04-3.11362986E-01 4 - -! Thermo library: primaryThermoLibrary -C(29) C 1 G 100.000 5000.000 4383.16 1 - 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 - 8.54744936E+04 3.65956592E+00 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 --1.33367320E-19 1.74989654E-23 8.54745247E+04 3.65978421E+00 4 - -! Thermo group additivity estimation: group(Ct-CtOs) + other(R) + group(Ct-CtH) + other(R) + group(Os-CtH) + gauche(Os(RR)) + other(R) -HCCOH(30) H 2C 2O 1 G 100.000 5000.000 1009.86 1 - 6.71244351E+00 5.14835018E-03-2.00079476E-06 3.78821742E-10-2.74093450E-14 2 - 7.78024044E+03-1.08313111E+01 3.30409396E+00 1.25024135E-02-3.79494079E-06 3 --4.46344996E-09 2.66328882E-12 8.78203530E+03 7.19715922E+00 4 - -! Thermo group additivity estimation: group(Cds-CdsOsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) + group(Os-(Cds- -! Cd)H) + gauche(Os(RR)) + other(R) + radical(C=COJ) -CH2CHO(31) H 3C 2O 1 G 100.000 5000.000 914.22 1 - 1.17261462E+01-1.47367719E-03 2.90747582E-06-5.97014222E-10 3.70295794E-14 2 --5.94153557E+03-3.84470796E+01 3.34715185E+00 1.28783628E-03 5.39965633E-05 3 --7.84114142E-08 3.24071770E-11-2.99284415E+03 8.97309147E+00 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Od)HHH) + gauche(Cs(RRRR)) + other(R) + group(Cds-OdCsH) + other(R) + group(Od-Cd) + other(R) -CH3CHO(32) H 4C 2O 1 G 100.000 5000.000 984.20 1 - 4.58893274E+00 1.28893066E-02-4.91498130E-06 9.26499128E-10-6.71003651E-14 2 --2.23360309E+04 9.00858025E-01 3.70077921E+00 3.87954620E-04 3.86924417E-05 3 --4.52441152E-08 1.58856630E-11-2.13809079E+04 9.13565995E+00 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group -! (Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C3H8(33) H 8C 3 G 100.000 5000.000 986.57 1 - 5.91316120E+00 2.18762584E-02-8.17661038E-06 1.49854589E-09-1.05991406E-13 2 --1.60388775E+04-8.86554310E+00 3.05256664E+00 1.25099320E-02 3.79386561E-05 3 --5.12022486E-08 1.87065103E-11-1.44541768E+04 1.00672435E+01 4 - -END - - - -REACTIONS KCAL/MOLE MOLES - -! Reaction index: Chemkin #1; RMG #1 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O(2), OH(5); H2(3), H(4); -O(2)+H2(3)=H(4)+OH(5) 3.870e+04 2.700 6.260 - -! Reaction index: Chemkin #2; RMG #2 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HO2(6), O2(7); O(2), OH(5); -O(2)+HO2(6)=OH(5)+O2(7) 2.000e+13 0.000 0.000 - -! Reaction index: Chemkin #3; RMG #3 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2O2(8), HO2(6); O(2), OH(5); -O(2)+H2O2(8)=OH(5)+HO2(6) 9.630e+06 2.000 4.000 - -! Reaction index: Chemkin #4; RMG #4 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), CO(10); O(2), H(4); -O(2)+CH(9)=H(4)+CO(10) 5.700e+13 0.000 0.000 - -! Reaction index: Chemkin #5; RMG #5 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), HCO(12); O(2), H(4); -O(2)+CH2(11)=H(4)+HCO(12) 8.000e+13 0.000 0.000 - -! Reaction index: Chemkin #6; RMG #6 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CO(10); O(2), H2(3); -O(2)+CH2(S)(13)=H2(3)+CO(10) 1.500e+13 0.000 0.000 - -! Reaction index: Chemkin #7; RMG #7 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), HCO(12); O(2), H(4); -O(2)+CH2(S)(13)=H(4)+HCO(12) 1.500e+13 0.000 0.000 - -! Reaction index: Chemkin #8; RMG #8 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH2O(15); O(2), H(4); -O(2)+CH3(14)=H(4)+CH2O(15) 5.060e+13 0.000 0.000 - -! Reaction index: Chemkin #9; RMG #9 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH4(16), CH3(14); O(2), OH(5); -CH4(16)+O(2)=OH(5)+CH3(14) 1.020e+09 1.500 8.600 - -! Reaction index: Chemkin #10; RMG #10 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO(10); O(2), OH(5); -O(2)+HCO(12)=OH(5)+CO(10) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #11; RMG #11 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO2(17); O(2), H(4); -O(2)+HCO(12)=CO2(17)+H(4) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #12; RMG #12 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), HCO(12); O(2), OH(5); -O(2)+CH2O(15)=OH(5)+HCO(12) 3.900e+13 0.000 3.540 - -! Reaction index: Chemkin #13; RMG #13 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH2O(15); O(2), OH(5); -CH2OH(18)+O(2)=OH(5)+CH2O(15) 1.000e+13 0.000 0.000 - -! Reaction index: Chemkin #14; RMG #14 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH2O(15); O(2), OH(5); -CH3O(19)+O(2)=OH(5)+CH2O(15) 1.000e+13 0.000 0.000 - -! Reaction index: Chemkin #15; RMG #15 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH2OH(18); O(2), OH(5); -CH3OH(20)+O(2)=CH2OH(18)+OH(5) 3.880e+05 2.500 3.100 - -! Reaction index: Chemkin #16; RMG #16 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH3O(19); O(2), OH(5); -CH3OH(20)+O(2)=CH3O(19)+OH(5) 1.300e+05 2.500 5.000 - -! Reaction index: Chemkin #17; RMG #17 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H(21), CO(10); O(2), CH(9); -C2H(21)+O(2)=CH(9)+CO(10) 5.000e+13 0.000 0.000 - -! Reaction index: Chemkin #18; RMG #18 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), HCCO(23); O(2), H(4); -C2H2(22)+O(2)=HCCO(23)+H(4) 1.350e+07 2.000 1.900 - -! Reaction index: Chemkin #19; RMG #19 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), C2H(21); O(2), OH(5); -C2H2(22)+O(2)=C2H(21)+OH(5) 4.600e+19 -1.410 28.950 - -! Reaction index: Chemkin #20; RMG #20 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), CO(10); O(2), CH2(11); -C2H2(22)+O(2)=CO(10)+CH2(11) 6.940e+06 2.000 1.900 - -! Reaction index: Chemkin #21; RMG #21 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), CH2CO(25); O(2), H(4); -C2H3(24)+O(2)=CH2CO(25)+H(4) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #22; RMG #22 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), HCO(12); O(2), CH3(14); -C2H4(26)+O(2)=HCO(12)+CH3(14) 1.250e+07 1.830 0.220 - -! Reaction index: Chemkin #23; RMG #23 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H5(27), CH2O(15); O(2), CH3(14); -C2H5(27)+O(2)=CH2O(15)+CH3(14) 2.240e+13 0.000 0.000 - -! Reaction index: Chemkin #24; RMG #24 -! Library reaction: GRI-Mech3.0 -! Flux pairs: ethane(1), C2H5(27); O(2), OH(5); -ethane(1)+O(2)=C2H5(27)+OH(5) 8.980e+07 1.920 5.690 - -! Reaction index: Chemkin #25; RMG #25 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCO(23), CO(10); O(2), H(4); O(2), CO(10); -HCCO(23)+O(2)=H(4)+CO(10)+CO(10) 1.000e+14 0.000 0.000 - -! Reaction index: Chemkin #26; RMG #26 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CO(25), HCCO(23); O(2), OH(5); -CH2CO(25)+O(2)=HCCO(23)+OH(5) 1.000e+13 0.000 8.000 - -! Reaction index: Chemkin #27; RMG #27 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CO(25), CO2(17); O(2), CH2(11); -CH2CO(25)+O(2)=CO2(17)+CH2(11) 1.750e+12 0.000 1.350 - -! Reaction index: Chemkin #28; RMG #28 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO(10), CO2(17); O2(7), O(2); -O2(7)+CO(10)=CO2(17)+O(2) 2.500e+12 0.000 47.800 - -! Reaction index: Chemkin #29; RMG #29 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), HCO(12); O2(7), HO2(6); -O2(7)+CH2O(15)=HO2(6)+HCO(12) 1.000e+14 0.000 40.000 - -! Reaction index: Chemkin #30; RMG #30 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O2(7), O2(7); H(4), HO2(6); O2(7), HO2(6); -H(4)+O2(7)+O2(7)=HO2(6)+O2(7) 2.080e+19 -1.240 0.000 - -! Reaction index: Chemkin #31; RMG #31 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O2(7), HO2(6); H(4), H2O(28); H2O(28), H2O(28); -H2O(28)+H(4)+O2(7)=H2O(28)+HO2(6) 1.126e+19 -0.760 0.000 - -! Reaction index: Chemkin #32; RMG #32 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O2(7), OH(5); H(4), O(2); -H(4)+O2(7)=O(2)+OH(5) 2.650e+16 -0.671 17.041 - -! Reaction index: Chemkin #33; RMG #33 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), H2(3); H2(3), H2(3); H(4), H2(3); -H2(3)+H(4)+H(4)=H2(3)+H2(3) 9.000e+16 -0.600 0.000 - -! Reaction index: Chemkin #34; RMG #34 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2O(28), H2O(28); H(4), H2(3); H(4), H2(3); -H2O(28)+H(4)+H(4)=H2O(28)+H2(3) 6.000e+19 -1.250 0.000 - -! Reaction index: Chemkin #35; RMG #35 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO2(17), CO2(17); H(4), H2(3); H(4), H2(3); -CO2(17)+H(4)+H(4)=CO2(17)+H2(3) 5.500e+20 -2.000 0.000 - -! Reaction index: Chemkin #36; RMG #36 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HO2(6), O(2); H(4), H2O(28); -H(4)+HO2(6)=H2O(28)+O(2) 3.970e+12 0.000 0.671 - -! Reaction index: Chemkin #37; RMG #37 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HO2(6), O2(7); H(4), H2(3); -H(4)+HO2(6)=H2(3)+O2(7) 4.480e+13 0.000 1.068 - -! Reaction index: Chemkin #38; RMG #38 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HO2(6), OH(5); H(4), OH(5); -H(4)+HO2(6)=OH(5)+OH(5) 8.400e+13 0.000 0.635 - -! Reaction index: Chemkin #39; RMG #39 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2O2(8), HO2(6); H(4), H2(3); -H(4)+H2O2(8)=H2(3)+HO2(6) 1.210e+07 2.000 5.200 - -! Reaction index: Chemkin #40; RMG #40 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2O2(8), OH(5); H(4), H2O(28); -H(4)+H2O2(8)=H2O(28)+OH(5) 1.000e+13 0.000 3.600 - -! Reaction index: Chemkin #41; RMG #41 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), C(29); H(4), H2(3); -H(4)+CH(9)=C(29)+H2(3) 1.650e+14 0.000 0.000 - -! Reaction index: Chemkin #42; RMG #42 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH(9); H(4), H2(3); -H(4)+CH2(S)(13)=H2(3)+CH(9) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #43; RMG #43 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH4(16), CH3(14); H(4), H2(3); -CH4(16)+H(4)=H2(3)+CH3(14) 6.600e+08 1.620 10.840 - -! Reaction index: Chemkin #44; RMG #44 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO(10); H(4), H2(3); -H(4)+HCO(12)=H2(3)+CO(10) 7.340e+13 0.000 0.000 - -! Reaction index: Chemkin #45; RMG #45 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), HCO(12); H(4), H2(3); -H(4)+CH2O(15)=H2(3)+HCO(12) 5.740e+07 1.900 2.742 - -! Reaction index: Chemkin #46; RMG #46 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH2O(15); H(4), H2(3); -CH2OH(18)+H(4)=H2(3)+CH2O(15) 2.000e+13 0.000 0.000 - -! Reaction index: Chemkin #47; RMG #47 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH3(14); H(4), OH(5); -CH2OH(18)+H(4)=OH(5)+CH3(14) 1.650e+11 0.650 -0.284 - -! Reaction index: Chemkin #48; RMG #48 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH2(S)(13); H(4), H2O(28); -CH2OH(18)+H(4)=H2O(28)+CH2(S)(13) 3.280e+13 -0.090 0.610 - -! Reaction index: Chemkin #49; RMG #49 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH2OH(18); H(4), H(4); -CH3O(19)+H(4)=CH2OH(18)+H(4) 4.150e+07 1.630 1.924 - -! Reaction index: Chemkin #50; RMG #50 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH2O(15); H(4), H2(3); -CH3O(19)+H(4)=H2(3)+CH2O(15) 2.000e+13 0.000 0.000 - -! Reaction index: Chemkin #51; RMG #51 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH3(14); H(4), OH(5); -CH3O(19)+H(4)=OH(5)+CH3(14) 1.500e+12 0.500 -0.110 - -! Reaction index: Chemkin #52; RMG #52 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH2(S)(13); H(4), H2O(28); -CH3O(19)+H(4)=H2O(28)+CH2(S)(13) 2.620e+14 -0.230 1.070 - -! Reaction index: Chemkin #53; RMG #53 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH2OH(18); H(4), H2(3); -CH3OH(20)+H(4)=CH2OH(18)+H2(3) 1.700e+07 2.100 4.870 - -! Reaction index: Chemkin #54; RMG #54 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH3O(19); H(4), H2(3); -CH3OH(20)+H(4)=CH3O(19)+H2(3) 4.200e+06 2.100 4.870 - -! Reaction index: Chemkin #55; RMG #55 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), C2H2(22); H(4), H2(3); -C2H3(24)+H(4)=C2H2(22)+H2(3) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #56; RMG #56 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), C2H3(24); H(4), H2(3); -C2H4(26)+H(4)=C2H3(24)+H2(3) 1.325e+06 2.530 12.240 - -! Reaction index: Chemkin #57; RMG #57 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H5(27), C2H4(26); H(4), H2(3); -C2H5(27)+H(4)=C2H4(26)+H2(3) 2.000e+12 0.000 0.000 - -! Reaction index: Chemkin #58; RMG #58 -! Library reaction: GRI-Mech3.0 -! Flux pairs: ethane(1), C2H5(27); H(4), H2(3); -ethane(1)+H(4)=C2H5(27)+H2(3) 1.150e+08 1.900 7.530 - -! Reaction index: Chemkin #59; RMG #59 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCO(23), CO(10); H(4), CH2(S)(13); -HCCO(23)+H(4)=CO(10)+CH2(S)(13) 1.000e+14 0.000 0.000 - -! Reaction index: Chemkin #60; RMG #60 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CO(25), HCCO(23); H(4), H2(3); -CH2CO(25)+H(4)=HCCO(23)+H2(3) 5.000e+13 0.000 8.000 - -! Reaction index: Chemkin #61; RMG #61 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CO(25), CO(10); H(4), CH3(14); -CH2CO(25)+H(4)=CO(10)+CH3(14) 1.130e+13 0.000 3.428 - -! Reaction index: Chemkin #62; RMG #62 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCOH(30), CH2CO(25); H(4), H(4); -HCCOH(30)+H(4)=CH2CO(25)+H(4) 1.000e+13 0.000 0.000 - -! Reaction index: Chemkin #63; RMG #63 -! Library reaction: GRI-Mech3.0 -! Flux pairs: OH(5), H2O(28); H2(3), H(4); -H2(3)+OH(5)=H2O(28)+H(4) 2.160e+08 1.510 3.430 - -! Reaction index: Chemkin #64; RMG #64 -! Library reaction: GRI-Mech3.0 -! Flux pairs: OH(5), O(2); OH(5), H2O(28); -OH(5)+OH(5)=H2O(28)+O(2) 3.570e+04 2.400 -2.110 - -! Reaction index: Chemkin #65; RMG #65 -! Library reaction: GRI-Mech3.0 -OH(5)+HO2(6)=H2O(28)+O2(7) 1.450e+13 0.000 -0.500 -DUPLICATE -! Reaction index: Chemkin #66; RMG #65 -! Library reaction: GRI-Mech3.0 -OH(5)+HO2(6)=H2O(28)+O2(7) 5.000e+15 0.000 17.330 -DUPLICATE - - -! Reaction index: Chemkin #67; RMG #66 -! Library reaction: GRI-Mech3.0 -OH(5)+H2O2(8)=H2O(28)+HO2(6) 2.000e+12 0.000 0.427 -DUPLICATE -! Reaction index: Chemkin #68; RMG #66 -! Library reaction: GRI-Mech3.0 -OH(5)+H2O2(8)=H2O(28)+HO2(6) 1.700e+18 0.000 29.410 -DUPLICATE - - -! Reaction index: Chemkin #69; RMG #67 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C(29), CO(10); OH(5), H(4); -C(29)+OH(5)=H(4)+CO(10) 5.000e+13 0.000 0.000 - -! Reaction index: Chemkin #70; RMG #68 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), HCO(12); OH(5), H(4); -OH(5)+CH(9)=H(4)+HCO(12) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #71; RMG #69 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CH2O(15); OH(5), H(4); -OH(5)+CH2(11)=H(4)+CH2O(15) 2.000e+13 0.000 0.000 - -! Reaction index: Chemkin #72; RMG #70 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CH(9); OH(5), H2O(28); -OH(5)+CH2(11)=H2O(28)+CH(9) 1.130e+07 2.000 3.000 - -! Reaction index: Chemkin #73; RMG #71 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH2O(15); OH(5), H(4); -OH(5)+CH2(S)(13)=H(4)+CH2O(15) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #74; RMG #72 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH2(11); OH(5), H2O(28); -OH(5)+CH3(14)=H2O(28)+CH2(11) 5.600e+07 1.600 5.420 - -! Reaction index: Chemkin #75; RMG #73 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH2(S)(13); OH(5), H2O(28); -OH(5)+CH3(14)=H2O(28)+CH2(S)(13) 6.440e+17 -1.340 1.417 - -! Reaction index: Chemkin #76; RMG #74 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH4(16), CH3(14); OH(5), H2O(28); -CH4(16)+OH(5)=H2O(28)+CH3(14) 1.000e+08 1.600 3.120 - -! Reaction index: Chemkin #77; RMG #75 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO(10), CO2(17); OH(5), H(4); -OH(5)+CO(10)=CO2(17)+H(4) 4.760e+07 1.228 0.070 - -! Reaction index: Chemkin #78; RMG #76 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO(10); OH(5), H2O(28); -OH(5)+HCO(12)=H2O(28)+CO(10) 5.000e+13 0.000 0.000 - -! Reaction index: Chemkin #79; RMG #77 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), HCO(12); OH(5), H2O(28); -OH(5)+CH2O(15)=H2O(28)+HCO(12) 3.430e+09 1.180 -0.447 - -! Reaction index: Chemkin #80; RMG #78 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH2O(15); OH(5), H2O(28); -CH2OH(18)+OH(5)=H2O(28)+CH2O(15) 5.000e+12 0.000 0.000 - -! Reaction index: Chemkin #81; RMG #79 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH2O(15); OH(5), H2O(28); -CH3O(19)+OH(5)=H2O(28)+CH2O(15) 5.000e+12 0.000 0.000 - -! Reaction index: Chemkin #82; RMG #80 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH2OH(18); OH(5), H2O(28); -CH3OH(20)+OH(5)=CH2OH(18)+H2O(28) 1.440e+06 2.000 -0.840 - -! Reaction index: Chemkin #83; RMG #81 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH3O(19); OH(5), H2O(28); -CH3OH(20)+OH(5)=CH3O(19)+H2O(28) 6.300e+06 2.000 1.500 - -! Reaction index: Chemkin #84; RMG #82 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H(21), HCCO(23); OH(5), H(4); -C2H(21)+OH(5)=HCCO(23)+H(4) 2.000e+13 0.000 0.000 - -! Reaction index: Chemkin #85; RMG #83 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), CH2CO(25); OH(5), H(4); -C2H2(22)+OH(5)=CH2CO(25)+H(4) 2.180e-04 4.500 -1.000 - -! Reaction index: Chemkin #86; RMG #84 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), HCCOH(30); OH(5), H(4); -C2H2(22)+OH(5)=HCCOH(30)+H(4) 5.040e+05 2.300 13.500 - -! Reaction index: Chemkin #87; RMG #85 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), C2H(21); OH(5), H2O(28); -C2H2(22)+OH(5)=C2H(21)+H2O(28) 3.370e+07 2.000 14.000 - -! Reaction index: Chemkin #88; RMG #86 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), CO(10); OH(5), CH3(14); -C2H2(22)+OH(5)=CO(10)+CH3(14) 4.830e-04 4.000 -2.000 - -! Reaction index: Chemkin #89; RMG #87 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), C2H2(22); OH(5), H2O(28); -C2H3(24)+OH(5)=C2H2(22)+H2O(28) 5.000e+12 0.000 0.000 - -! Reaction index: Chemkin #90; RMG #88 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), C2H3(24); OH(5), H2O(28); -C2H4(26)+OH(5)=C2H3(24)+H2O(28) 3.600e+06 2.000 2.500 - -! Reaction index: Chemkin #91; RMG #89 -! Library reaction: GRI-Mech3.0 -! Flux pairs: ethane(1), C2H5(27); OH(5), H2O(28); -ethane(1)+OH(5)=C2H5(27)+H2O(28) 3.540e+06 2.120 0.870 - -! Reaction index: Chemkin #92; RMG #90 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CO(25), HCCO(23); OH(5), H2O(28); -CH2CO(25)+OH(5)=HCCO(23)+H2O(28) 7.500e+12 0.000 2.000 - -! Reaction index: Chemkin #93; RMG #91 -! Library reaction: GRI-Mech3.0 -HO2(6)+HO2(6)=O2(7)+H2O2(8) 1.300e+11 0.000 -1.630 -DUPLICATE -! Reaction index: Chemkin #94; RMG #91 -! Library reaction: GRI-Mech3.0 -HO2(6)+HO2(6)=O2(7)+H2O2(8) 4.200e+14 0.000 12.000 -DUPLICATE - - -! Reaction index: Chemkin #95; RMG #92 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CH2O(15); HO2(6), OH(5); -HO2(6)+CH2(11)=OH(5)+CH2O(15) 2.000e+13 0.000 0.000 - -! Reaction index: Chemkin #96; RMG #93 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH4(16); HO2(6), O2(7); -HO2(6)+CH3(14)=CH4(16)+O2(7) 1.000e+12 0.000 0.000 - -! Reaction index: Chemkin #97; RMG #94 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH3O(19); HO2(6), OH(5); -HO2(6)+CH3(14)=CH3O(19)+OH(5) 3.780e+13 0.000 0.000 - -! Reaction index: Chemkin #98; RMG #95 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO(10), CO2(17); HO2(6), OH(5); -HO2(6)+CO(10)=CO2(17)+OH(5) 1.500e+14 0.000 23.600 - -! Reaction index: Chemkin #99; RMG #96 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), HCO(12); HO2(6), H2O2(8); -HO2(6)+CH2O(15)=H2O2(8)+HCO(12) 5.600e+06 2.000 12.000 - -! Reaction index: Chemkin #100; RMG #97 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C(29), CO(10); O2(7), O(2); -C(29)+O2(7)=O(2)+CO(10) 5.800e+13 0.000 0.576 - -! Reaction index: Chemkin #101; RMG #98 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), C2H(21); C(29), H(4); -C(29)+CH2(11)=C2H(21)+H(4) 5.000e+13 0.000 0.000 - -! Reaction index: Chemkin #102; RMG #99 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), C2H2(22); C(29), H(4); -C(29)+CH3(14)=C2H2(22)+H(4) 5.000e+13 0.000 0.000 - -! Reaction index: Chemkin #103; RMG #100 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), HCO(12); O2(7), O(2); -O2(7)+CH(9)=O(2)+HCO(12) 6.710e+13 0.000 0.000 - -! Reaction index: Chemkin #104; RMG #101 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), CH2(11); H2(3), H(4); -H2(3)+CH(9)=H(4)+CH2(11) 1.080e+14 0.000 3.110 - -! Reaction index: Chemkin #105; RMG #102 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), CH2O(15); H2O(28), H(4); -H2O(28)+CH(9)=H(4)+CH2O(15) 5.710e+12 0.000 -0.755 - -! Reaction index: Chemkin #106; RMG #103 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), C2H2(22); CH(9), H(4); -CH(9)+CH2(11)=C2H2(22)+H(4) 4.000e+13 0.000 0.000 - -! Reaction index: Chemkin #107; RMG #104 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), C2H3(24); CH(9), H(4); -CH(9)+CH3(14)=C2H3(24)+H(4) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #108; RMG #105 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), C2H4(26); CH4(16), H(4); -CH4(16)+CH(9)=C2H4(26)+H(4) 6.000e+13 0.000 0.000 - -! Reaction index: Chemkin #109; RMG #106 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO2(17), HCO(12); CH(9), CO(10); -CO2(17)+CH(9)=CO(10)+HCO(12) 1.900e+14 0.000 15.792 - -! Reaction index: Chemkin #110; RMG #107 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), CH2CO(25); CH(9), H(4); -CH2O(15)+CH(9)=CH2CO(25)+H(4) 9.460e+13 0.000 -0.515 - -! Reaction index: Chemkin #111; RMG #108 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCO(23), C2H2(22); CH(9), CO(10); -HCCO(23)+CH(9)=C2H2(22)+CO(10) 5.000e+13 0.000 0.000 - -! Reaction index: Chemkin #112; RMG #109 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CO(10); O2(7), H(4); O2(7), OH(5); -O2(7)+CH2(11)=>H(4)+OH(5)+CO(10) 5.000e+12 0.000 1.500 - -! Reaction index: Chemkin #113; RMG #110 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CH3(14); H2(3), H(4); -H2(3)+CH2(11)=H(4)+CH3(14) 5.000e+05 2.000 7.230 - -! Reaction index: Chemkin #114; RMG #111 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), C2H2(22); CH2(11), H2(3); -CH2(11)+CH2(11)=C2H2(22)+H2(3) 1.600e+15 0.000 11.944 - -! Reaction index: Chemkin #115; RMG #112 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), C2H4(26); CH2(11), H(4); -CH2(11)+CH3(14)=C2H4(26)+H(4) 4.000e+13 0.000 0.000 - -! Reaction index: Chemkin #116; RMG #113 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CH3(14); CH4(16), CH3(14); -CH4(16)+CH2(11)=CH3(14)+CH3(14) 2.460e+06 2.000 8.270 - -! Reaction index: Chemkin #117; RMG #114 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCO(23), C2H3(24); CH2(11), CO(10); -HCCO(23)+CH2(11)=C2H3(24)+CO(10) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #118; RMG #115 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CO(10); O2(7), H(4); O2(7), OH(5); -O2(7)+CH2(S)(13)=H(4)+OH(5)+CO(10) 2.800e+13 0.000 0.000 - -! Reaction index: Chemkin #119; RMG #116 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CO(10); O2(7), H2O(28); -O2(7)+CH2(S)(13)=H2O(28)+CO(10) 1.200e+13 0.000 0.000 - -! Reaction index: Chemkin #120; RMG #117 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH3(14); H2(3), H(4); -H2(3)+CH2(S)(13)=H(4)+CH3(14) 7.000e+13 0.000 0.000 - -! Reaction index: Chemkin #121; RMG #118 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH2(11); H2O(28), H2O(28); -H2O(28)+CH2(S)(13)=H2O(28)+CH2(11) 3.000e+13 0.000 0.000 - -! Reaction index: Chemkin #122; RMG #119 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), C2H4(26); CH2(S)(13), H(4); -CH2(S)(13)+CH3(14)=C2H4(26)+H(4) 1.200e+13 0.000 -0.570 - -! Reaction index: Chemkin #123; RMG #120 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH3(14); CH4(16), CH3(14); -CH4(16)+CH2(S)(13)=CH3(14)+CH3(14) 1.600e+13 0.000 -0.570 - -! Reaction index: Chemkin #124; RMG #121 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO(10), CO(10); CH2(S)(13), CH2(11); -CO(10)+CH2(S)(13)=CO(10)+CH2(11) 9.000e+12 0.000 0.000 - -! Reaction index: Chemkin #125; RMG #122 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO2(17), CO2(17); CH2(S)(13), CH2(11); -CO2(17)+CH2(S)(13)=CO2(17)+CH2(11) 7.000e+12 0.000 0.000 - -! Reaction index: Chemkin #126; RMG #123 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO2(17), CO(10); CH2(S)(13), CH2O(15); -CO2(17)+CH2(S)(13)=CH2O(15)+CO(10) 1.400e+13 0.000 0.000 - -! Reaction index: Chemkin #127; RMG #124 -! Library reaction: GRI-Mech3.0 -! Flux pairs: ethane(1), C2H5(27); CH2(S)(13), CH3(14); -ethane(1)+CH2(S)(13)=C2H5(27)+CH3(14) 4.000e+13 0.000 -0.550 - -! Reaction index: Chemkin #128; RMG #125 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH3O(19); O2(7), O(2); -O2(7)+CH3(14)=CH3O(19)+O(2) 3.560e+13 0.000 30.480 - -! Reaction index: Chemkin #129; RMG #126 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH2O(15); O2(7), OH(5); -O2(7)+CH3(14)=OH(5)+CH2O(15) 2.310e+12 0.000 20.315 - -! Reaction index: Chemkin #130; RMG #127 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH4(16); H2O2(8), HO2(6); -H2O2(8)+CH3(14)=CH4(16)+HO2(6) 2.450e+04 2.470 5.180 - -! Reaction index: Chemkin #131; RMG #128 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), C2H5(27); CH3(14), H(4); -CH3(14)+CH3(14)=C2H5(27)+H(4) 6.840e+12 0.100 10.600 - -! Reaction index: Chemkin #132; RMG #129 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO(10); CH3(14), CH4(16); -HCO(12)+CH3(14)=CH4(16)+CO(10) 2.648e+13 0.000 0.000 - -! Reaction index: Chemkin #133; RMG #130 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2O(15), HCO(12); CH3(14), CH4(16); -CH2O(15)+CH3(14)=CH4(16)+HCO(12) 3.320e+03 2.810 5.860 - -! Reaction index: Chemkin #134; RMG #131 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH2OH(18); CH3(14), CH4(16); -CH3OH(20)+CH3(14)=CH4(16)+CH2OH(18) 3.000e+07 1.500 9.940 - -! Reaction index: Chemkin #135; RMG #132 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3OH(20), CH3O(19); CH3(14), CH4(16); -CH3OH(20)+CH3(14)=CH4(16)+CH3O(19) 1.000e+07 1.500 9.940 - -! Reaction index: Chemkin #136; RMG #133 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), C2H3(24); CH3(14), CH4(16); -C2H4(26)+CH3(14)=CH4(16)+C2H3(24) 2.270e+05 2.000 9.200 - -! Reaction index: Chemkin #137; RMG #134 -! Library reaction: GRI-Mech3.0 -! Flux pairs: ethane(1), C2H5(27); CH3(14), CH4(16); -ethane(1)+CH3(14)=CH4(16)+C2H5(27) 6.140e+06 1.740 10.450 - -! Reaction index: Chemkin #138; RMG #135 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO(10); H2O(28), H(4); H2O(28), H2O(28); -H2O(28)+HCO(12)=H2O(28)+H(4)+CO(10) 1.500e+18 -1.000 17.000 - -! Reaction index: Chemkin #139; RMG #136 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), CO(10); O2(7), HO2(6); -O2(7)+HCO(12)=HO2(6)+CO(10) 1.345e+13 0.000 0.400 - -! Reaction index: Chemkin #140; RMG #137 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH2O(15); O2(7), HO2(6); -CH2OH(18)+O2(7)=HO2(6)+CH2O(15) 1.800e+13 0.000 0.900 - -! Reaction index: Chemkin #141; RMG #138 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH2O(15); O2(7), HO2(6); -CH3O(19)+O2(7)=HO2(6)+CH2O(15) 4.280e-13 7.600 -3.530 - -! Reaction index: Chemkin #142; RMG #139 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H(21), HCO(12); O2(7), CO(10); -C2H(21)+O2(7)=CO(10)+HCO(12) 1.000e+13 0.000 -0.755 - -! Reaction index: Chemkin #143; RMG #140 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H(21), C2H2(22); H2(3), H(4); -C2H(21)+H2(3)=C2H2(22)+H(4) 5.680e+10 0.900 1.993 - -! Reaction index: Chemkin #144; RMG #141 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), HCO(12); O2(7), CH2O(15); -C2H3(24)+O2(7)=CH2O(15)+HCO(12) 4.580e+16 -1.390 1.015 - -! Reaction index: Chemkin #145; RMG #142 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H5(27), C2H4(26); O2(7), HO2(6); -C2H5(27)+O2(7)=C2H4(26)+HO2(6) 8.400e+11 0.000 3.875 - -! Reaction index: Chemkin #146; RMG #143 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCO(23), CO(10); O2(7), OH(5); O2(7), CO(10); -HCCO(23)+O2(7)=OH(5)+CO(10)+CO(10) 3.200e+12 0.000 0.854 - -! Reaction index: Chemkin #147; RMG #144 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCCO(23), C2H2(22); HCCO(23), CO(10); HCCO(23), CO(10); -HCCO(23)+HCCO(23)=C2H2(22)+CO(10)+CO(10) 1.000e+13 0.000 0.000 - -! Reaction index: Chemkin #148; RMG #145 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CO(10); O(2), H2(3); O(2), H(4); -O(2)+CH3(14)=>H2(3)+H(4)+CO(10) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #149; RMG #146 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), CH2CHO(31); O(2), H(4); -C2H4(26)+O(2)=CH2CHO(31)+H(4) 6.700e+06 1.830 0.220 - -! Reaction index: Chemkin #150; RMG #147 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H5(27), CH3CHO(32); O(2), H(4); -C2H5(27)+O(2)=CH3CHO(32)+H(4) 1.096e+14 0.000 0.000 - -! Reaction index: Chemkin #151; RMG #148 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), CH2O(15); OH(5), H2(3); -OH(5)+CH3(14)=>H2(3)+CH2O(15) 8.000e+09 0.500 -1.755 - -! Reaction index: Chemkin #152; RMG #149 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CO2(17); O2(7), H(4); O2(7), H(4); -O2(7)+CH2(11)=>CO2(17)+H(4)+H(4) 5.800e+12 0.000 1.500 - -! Reaction index: Chemkin #153; RMG #150 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), CH2O(15); O2(7), O(2); -O2(7)+CH2(11)=O(2)+CH2O(15) 2.400e+12 0.000 1.500 - -! Reaction index: Chemkin #154; RMG #151 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(11), C2H2(22); CH2(11), H(4); CH2(11), H(4); -CH2(11)+CH2(11)=>C2H2(22)+H(4)+H(4) 2.000e+14 0.000 10.989 - -! Reaction index: Chemkin #155; RMG #152 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2(S)(13), CH2O(15); H2O(28), H2(3); -H2O(28)+CH2(S)(13)=>H2(3)+CH2O(15) 6.820e+10 0.250 -0.935 - -! Reaction index: Chemkin #156; RMG #153 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), CH2CHO(31); O2(7), O(2); -C2H3(24)+O2(7)=CH2CHO(31)+O(2) 3.030e+11 0.290 0.011 - -! Reaction index: Chemkin #157; RMG #154 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), C2H2(22); O2(7), HO2(6); -C2H3(24)+O2(7)=C2H2(22)+HO2(6) 1.337e+06 1.610 -0.384 - -! Reaction index: Chemkin #158; RMG #155 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CH2CHO(31); O(2), OH(5); -CH3CHO(32)+O(2)=CH2CHO(31)+OH(5) 2.920e+12 0.000 1.808 - -! Reaction index: Chemkin #159; RMG #156 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); O(2), OH(5); O(2), CH3(14); -CH3CHO(32)+O(2)=>OH(5)+CO(10)+CH3(14) 2.920e+12 0.000 1.808 - -! Reaction index: Chemkin #160; RMG #157 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); O2(7), HO2(6); O2(7), CH3(14); -CH3CHO(32)+O2(7)=>HO2(6)+CO(10)+CH3(14) 3.010e+13 0.000 39.150 - -! Reaction index: Chemkin #161; RMG #158 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CH2CHO(31); H(4), H2(3); -CH3CHO(32)+H(4)=CH2CHO(31)+H2(3) 2.050e+09 1.160 2.405 - -! Reaction index: Chemkin #162; RMG #159 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); H(4), H2(3); H(4), CH3(14); -CH3CHO(32)+H(4)=>H2(3)+CO(10)+CH3(14) 2.050e+09 1.160 2.405 - -! Reaction index: Chemkin #163; RMG #160 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); OH(5), H2O(28); OH(5), CH3(14); -CH3CHO(32)+OH(5)=>H2O(28)+CO(10)+CH3(14) 2.343e+10 0.730 -1.113 - -! Reaction index: Chemkin #164; RMG #161 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); HO2(6), H2O2(8); HO2(6), CH3(14); -CH3CHO(32)+HO2(6)=>H2O2(8)+CO(10)+CH3(14) 3.010e+12 0.000 11.923 - -! Reaction index: Chemkin #165; RMG #162 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3CHO(32), CO(10); CH3(14), CH4(16); CH3(14), CH3(14); -CH3CHO(32)+CH3(14)=>CH4(16)+CO(10)+CH3(14) 2.720e+06 1.770 5.920 - -! Reaction index: Chemkin #166; RMG #163 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), CO2(17); O(2), H(4); O(2), CH2(11); -CH2CHO(31)+O(2)=>CO2(17)+H(4)+CH2(11) 1.500e+14 0.000 0.000 - -! Reaction index: Chemkin #167; RMG #164 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), CO(10); O2(7), OH(5); O2(7), CH2O(15); -CH2CHO(31)+O2(7)=>OH(5)+CH2O(15)+CO(10) 1.810e+10 0.000 0.000 - -! Reaction index: Chemkin #168; RMG #165 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), HCO(12); O2(7), OH(5); O2(7), HCO(12); -CH2CHO(31)+O2(7)=>OH(5)+HCO(12)+HCO(12) 2.350e+10 0.000 0.000 - -! Reaction index: Chemkin #169; RMG #166 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), HCO(12); H(4), CH3(14); -CH2CHO(31)+H(4)=HCO(12)+CH3(14) 2.200e+13 0.000 0.000 - -! Reaction index: Chemkin #170; RMG #167 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), CH2CO(25); H(4), H2(3); -CH2CHO(31)+H(4)=CH2CO(25)+H2(3) 1.100e+13 0.000 0.000 - -! Reaction index: Chemkin #171; RMG #168 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), CH2CO(25); OH(5), H2O(28); -CH2CHO(31)+OH(5)=CH2CO(25)+H2O(28) 1.200e+13 0.000 0.000 - -! Reaction index: Chemkin #172; RMG #169 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CHO(31), HCO(12); OH(5), CH2OH(18); -CH2CHO(31)+OH(5)=CH2OH(18)+HCO(12) 3.010e+13 0.000 0.000 - -! Reaction index: Chemkin #173; RMG #170 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O(2), O2(7); O(2), O2(7); -O(2)+O(2)+M=O2(7)+M 1.200e+17 -1.000 0.000 -CH4(16)/2.00/ CO2(17)/3.60/ H2(3)/2.40/ H2O(28)/15.40/ ethane(1)/3.00/ Ar/0.83/ - -! Reaction index: Chemkin #174; RMG #171 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O(2), OH(5); H(4), OH(5); -O(2)+H(4)+M=OH(5)+M 5.000e+17 -1.000 0.000 -H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ CH4(16)/2.00/ ethane(1)/3.00/ CO2(17)/2.00/ - -! Reaction index: Chemkin #175; RMG #172 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), HO2(6); O2(7), HO2(6); -H(4)+O2(7)+M=HO2(6)+M 2.800e+18 -0.860 0.000 -CO2(17)/1.50/ N2/0.00/ ethane(1)/1.50/ O2(7)/0.00/ H2O(28)/0.00/ Ar/0.00/ - -! Reaction index: Chemkin #176; RMG #173 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), H2(3); H(4), H2(3); -H(4)+H(4)+M=H2(3)+M 1.000e+18 -1.000 0.000 -CH4(16)/2.00/ H2(3)/0.00/ CO2(17)/0.00/ H2O(28)/0.00/ ethane(1)/3.00/ Ar/0.63/ - -! Reaction index: Chemkin #177; RMG #174 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), H2O(28); OH(5), H2O(28); -H(4)+OH(5)+M=H2O(28)+M 2.200e+22 -2.000 0.000 -ethane(1)/3.00/ Ar/0.38/ CH4(16)/2.00/ H2O(28)/3.65/ H2(3)/0.73/ - -! Reaction index: Chemkin #178; RMG #175 -! Library reaction: GRI-Mech3.0 -! Flux pairs: HCO(12), H(4); HCO(12), CO(10); -HCO(12)+M=H(4)+CO(10)+M 1.870e+17 -1.000 17.000 -CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/0.00/ H2(3)/2.00/ - -! Reaction index: Chemkin #179; RMG #176 -! Library reaction: GRI-Mech3.0 -! Flux pairs: O(2), CO2(17); CO(10), CO2(17); -O(2)+CO(10)(+M)=CO2(17)(+M) 1.800e+10 0.000 2.385 -CH4(16)/2.00/ O2(7)/6.00/ CO2(17)/3.50/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.50/ - LOW/ 6.020e+14 0.000 3.000 / - -! Reaction index: Chemkin #180; RMG #177 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH3(14); CH2(11), CH3(14); -H(4)+CH2(11)(+M)=CH3(14)(+M) 6.000e+14 0.000 0.000 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 1.040e+26 -2.760 1.600 / - TROE/ 5.620e-01 91 5.84e+03 8.55e+03 / - -! Reaction index: Chemkin #181; RMG #178 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH4(16); CH3(14), CH4(16); -H(4)+CH3(14)(+M)=CH4(16)(+M) 1.390e+16 -0.534 0.536 -CO2(17)/2.00/ CH4(16)/3.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 2.620e+33 -4.760 2.440 / - TROE/ 7.830e-01 74 2.94e+03 6.96e+03 / - -! Reaction index: Chemkin #182; RMG #179 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH2O(15); HCO(12), CH2O(15); -H(4)+HCO(12)(+M)=CH2O(15)(+M) 1.090e+12 0.480 -0.260 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 2.470e+24 -2.570 0.425 / - TROE/ 7.824e-01 271 2.76e+03 6.57e+03 / - -! Reaction index: Chemkin #183; RMG #180 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH2OH(18); CH2O(15), CH2OH(18); -H(4)+CH2O(15)(+M)=CH2OH(18)(+M) 5.400e+11 0.454 3.600 -CO2(17)/2.00/ H2O(28)/6.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ - LOW/ 1.270e+32 -4.820 6.530 / - TROE/ 7.187e-01 103 1.29e+03 4.16e+03 / - -! Reaction index: Chemkin #184; RMG #181 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H(4), CH3O(19); CH2O(15), CH3O(19); -H(4)+CH2O(15)(+M)=CH3O(19)(+M) 5.400e+11 0.454 2.600 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ - LOW/ 2.200e+30 -4.800 5.560 / - TROE/ 7.580e-01 94 1.56e+03 4.2e+03 / - -! Reaction index: Chemkin #185; RMG #182 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2OH(18), CH3OH(20); H(4), CH3OH(20); -CH2OH(18)+H(4)(+M)=CH3OH(20)(+M) 1.055e+12 0.500 0.086 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ - LOW/ 4.360e+31 -4.650 5.080 / - TROE/ 6.000e-01 100 9e+04 1e+04 / - -! Reaction index: Chemkin #186; RMG #183 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3O(19), CH3OH(20); H(4), CH3OH(20); -CH3O(19)+H(4)(+M)=CH3OH(20)(+M) 2.430e+12 0.515 0.050 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ - LOW/ 4.660e+41 -7.440 14.080 / - TROE/ 7.000e-01 100 9e+04 1e+04 / - -! Reaction index: Chemkin #187; RMG #184 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H(21), C2H2(22); H(4), C2H2(22); -C2H(21)+H(4)(+M)=C2H2(22)(+M) 1.000e+17 -1.000 0.000 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 3.750e+33 -4.800 1.900 / - TROE/ 6.464e-01 132 1.32e+03 5.57e+03 / - -! Reaction index: Chemkin #188; RMG #185 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H2(22), C2H3(24); H(4), C2H3(24); -C2H2(22)+H(4)(+M)=C2H3(24)(+M) 5.600e+12 0.000 2.400 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ H2O(28)/6.00/ - LOW/ 3.800e+40 -7.270 7.220 / - TROE/ 7.507e-01 98.5 1.3e+03 4.17e+03 / - -! Reaction index: Chemkin #189; RMG #186 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H3(24), C2H4(26); H(4), C2H4(26); -C2H3(24)+H(4)(+M)=C2H4(26)(+M) 6.080e+12 0.270 0.280 -CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ - LOW/ 1.400e+30 -3.860 3.320 / - TROE/ 7.820e-01 208 2.66e+03 6.1e+03 / - -! Reaction index: Chemkin #190; RMG #187 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), C2H5(27); H(4), C2H5(27); -C2H4(26)+H(4)(+M)=C2H5(27)(+M) 5.400e+11 0.454 1.820 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 6.000e+41 -7.620 6.970 / - TROE/ 9.753e-01 210 984 4.37e+03 / - -! Reaction index: Chemkin #191; RMG #188 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H5(27), ethane(1); H(4), ethane(1); -C2H5(27)+H(4)(+M)=ethane(1)(+M) 5.210e+17 -0.990 1.580 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 1.990e+41 -7.080 6.685 / - TROE/ 8.422e-01 125 2.22e+03 6.88e+03 / - -! Reaction index: Chemkin #192; RMG #189 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2(3), CH2O(15); CO(10), CH2O(15); -H2(3)+CO(10)(+M)=CH2O(15)(+M) 4.300e+07 1.500 79.600 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 5.070e+27 -3.420 84.350 / - TROE/ 9.320e-01 197 1.54e+03 1.03e+04 / - -! Reaction index: Chemkin #193; RMG #190 -! Library reaction: GRI-Mech3.0 -! Flux pairs: OH(5), H2O2(8); OH(5), H2O2(8); -OH(5)+OH(5)(+M)=H2O2(8)(+M) 7.400e+13 -0.370 0.000 -CO2(17)/2.00/ H2O(28)/6.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ - LOW/ 2.300e+18 -0.900 -1.700 / - TROE/ 7.346e-01 94 1.76e+03 5.18e+03 / - -! Reaction index: Chemkin #194; RMG #191 -! Library reaction: GRI-Mech3.0 -! Flux pairs: OH(5), CH3OH(20); CH3(14), CH3OH(20); -OH(5)+CH3(14)(+M)=CH3OH(20)(+M) 2.790e+18 -1.430 1.330 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ - LOW/ 4.000e+36 -5.920 3.140 / - TROE/ 4.120e-01 195 5.9e+03 6.39e+03 / - -! Reaction index: Chemkin #195; RMG #192 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH(9), HCCO(23); CO(10), HCCO(23); -CH(9)+CO(10)(+M)=HCCO(23)(+M) 5.000e+13 0.000 0.000 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 2.690e+28 -3.740 1.936 / - TROE/ 5.757e-01 237 1.65e+03 5.07e+03 / - -! Reaction index: Chemkin #196; RMG #193 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CO(10), CH2CO(25); CH2(11), CH2CO(25); -CO(10)+CH2(11)(+M)=CH2CO(25)(+M) 8.100e+11 0.500 4.510 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 2.690e+33 -5.110 7.095 / - TROE/ 5.907e-01 275 1.23e+03 5.18e+03 / - -! Reaction index: Chemkin #197; RMG #194 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2O(28), CH3OH(20); CH2(S)(13), CH3OH(20); -H2O(28)+CH2(S)(13)(+M)=CH3OH(20)(+M) 4.820e+17 -1.160 1.145 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ - LOW/ 1.880e+38 -6.360 5.040 / - TROE/ 6.027e-01 208 3.92e+03 1.02e+04 / - -! Reaction index: Chemkin #198; RMG #195 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH3(14), ethane(1); CH3(14), ethane(1); -CH3(14)+CH3(14)(+M)=ethane(1)(+M) 6.770e+16 -1.180 0.654 -CO2(17)/2.00/ H2O(28)/6.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ Ar/0.70/ - LOW/ 3.400e+41 -7.030 2.762 / - TROE/ 6.190e-01 73.2 1.18e+03 1e+04 / - -! Reaction index: Chemkin #199; RMG #196 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H4(26), C2H2(22); C2H4(26), H2(3); -C2H4(26)(+M)=C2H2(22)+H2(3)(+M) 8.000e+12 0.440 86.770 -CH4(16)/2.00/ CO2(17)/2.00/ ethane(1)/3.00/ H2O(28)/6.00/ H2(3)/2.00/ Ar/0.70/ - LOW/ 1.580e+51 -9.300 97.800 / - TROE/ 7.345e-01 180 1.04e+03 5.42e+03 / - -! Reaction index: Chemkin #200; RMG #197 -! Library reaction: GRI-Mech3.0 -! Flux pairs: H2(3), CH3(14); CH(9), CH3(14); -H2(3)+CH(9)(+M)=CH3(14)(+M) 1.970e+12 0.430 -0.370 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 4.820e+25 -2.800 0.590 / - TROE/ 5.780e-01 122 2.54e+03 9.36e+03 / - -! Reaction index: Chemkin #201; RMG #198 -! Library reaction: GRI-Mech3.0 -! Flux pairs: CH2CO(25), CH2CHO(31); H(4), CH2CHO(31); -CH2CO(25)+H(4)(+M)=CH2CHO(31)(+M) 4.865e+11 0.422 -1.755 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 1.012e+42 -7.630 3.854 / - TROE/ 4.650e-01 201 1.77e+03 5.33e+03 / - -! Reaction index: Chemkin #202; RMG #199 -! Library reaction: GRI-Mech3.0 -! Flux pairs: C2H5(27), C3H8(33); CH3(14), C3H8(33); -C2H5(27)+CH3(14)(+M)=C3H8(33)(+M) 9.430e+12 0.000 0.000 -CO2(17)/2.00/ CH4(16)/2.00/ ethane(1)/3.00/ H2(3)/2.00/ H2O(28)/6.00/ Ar/0.70/ - LOW/ 2.710e+74 -16.820 13.065 / - TROE/ 1.527e-01 291 2.74e+03 7.75e+03 / - -! Reaction index: Chemkin #203; RMG #272 -! Template reaction: H_Abstraction -! Flux pairs: O(2), OH(5); CH(9), C(29); -! Average of [Average of [NH_triplet_H;O_atom_triplet] + Average of [Average of [Cs/H2/OneDeN;O_atom_triplet] + Average of [NH2_rad_H;O_atom_triplet]] + -! X_H;O_atom_triplet] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_atom_triplet] for rate rule [C_doublet_H;O_atom_triplet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -129.31 kJ/mol, dGrxn(298 K) = -121.73 kJ/mol -O(2)+CH(9)=C(29)+OH(5) 2.232e+09 1.250 0.000 - -! Reaction index: Chemkin #204; RMG #277 -! Template reaction: H_Abstraction -! Flux pairs: O(2), OH(5); CH2(S)(13), CH(9); -! Average of [NH_triplet_H;O_atom_triplet] -! Estimated using template [Xbirad_H;O_atom_triplet] for rate rule [CH2_singlet_H;O_atom_triplet] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -7.14 kJ/mol, dGrxn(298 K) = -21.50 kJ/mol -O(2)+CH2(S)(13)=OH(5)+CH(9) 6.800e+08 1.500 3.370 - -! Reaction index: Chemkin #205; RMG #278 -! Template reaction: H_Abstraction -! Flux pairs: OH(5), O(2); CH2(11), CH3(14); -! Average of [Average of [Average of [Cs/H2/OneDeN;O_atom_triplet] + Average of [Cs/H2/OneDeN;O_atom_triplet]] + Average of [Average of -! [NH2_rad_H;O_atom_triplet] + Average of [NH2_rad_H;O_atom_triplet]] + Average of [Average of [Cs/H2/OneDeN;O_atom_triplet] + Average of -! [NH2_rad_H;O_atom_triplet]]] -! Estimated using template [Xrad_H;Y_1centerbirad] for rate rule [OH_rad_H;CH2_triplet] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -33.31 kJ/mol, dGrxn(298 K) = -23.60 kJ/mol -OH(5)+CH2(11)=O(2)+CH3(14) 4.806e+10 0.750 -0.445 - -! Reaction index: Chemkin #206; RMG #294 -! Template reaction: Disproportionation -! Flux pairs: O(2), OH(5); C2H3(24), C2H2(22); -! Average of [O_atom_triplet;Cds/H2_d_N3rad] -! Estimated using template [O_atom_triplet;Cds/H2_d_Rrad] for rate rule [O_atom_triplet;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+O(2)=C2H2(22)+OH(5) 3.400e+08 1.500 -0.890 - -! Reaction index: Chemkin #207; RMG #300 -! Template reaction: H_Abstraction -! Flux pairs: OH(5), O(2); C2H3(24), C2H4(26); -! Average of [Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average -! of [Average of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [OH_rad_H;Cd_Cd\H2_pri_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -35.12 kJ/mol, dGrxn(298 K) = -20.57 kJ/mol -C2H3(24)+OH(5)=C2H4(26)+O(2) 2.951e-02 3.927 1.663 - -! Reaction index: Chemkin #208; RMG #301 -! Template reaction: Disproportionation -! Flux pairs: O(2), OH(5); C2H5(27), C2H4(26); -! Average of [Average of [CH2_triplet;Cmethyl_Csrad] + Average of [O_atom_triplet;Cmethyl_Nrad]] -! Estimated using average of templates [Y_1centerbirad;Cmethyl_Csrad] + [O_atom_triplet;Cmethyl_Rrad] for rate rule [O_atom_triplet;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+O(2)=C2H4(26)+OH(5) 3.680e+11 0.750 -0.445 - -! Reaction index: Chemkin #209; RMG #306 -! Template reaction: H_Abstraction -! Flux pairs: O(2), OH(5); HCCOH(30), HCCO(23); -! Exact match found for rate rule [O/H/OneDeC;O_atom_triplet] -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -97.81 kJ/mol, dGrxn(298 K) = -107.38 kJ/mol -HCCOH(30)+O(2)=HCCO(23)+OH(5) 1.700e+08 1.500 4.130 - -! Reaction index: Chemkin #210; RMG #307 -! Template reaction: Disproportionation -! Flux pairs: O(2), OH(5); CH2CHO(31), CH2CO(25); -! Average of [Average of [O_atom_triplet;O_Csrad + O_atom_triplet;O_Nrad] + Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [Average of [Average -! of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]]]] -! Estimated using template [O_atom_triplet;XH_s_Rrad] for rate rule [O_atom_triplet;Cdpri_Orad] -CH2CHO(31)+O(2)=CH2CO(25)+OH(5) 2.837e+09 1.250 -0.473 - -! Reaction index: Chemkin #211; RMG #326 -! Template reaction: H_Abstraction -! Flux pairs: H(4), H2(3); HCCOH(30), HCCO(23); -! Exact match found for rate rule [O/H/OneDeC;H_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -103.66 kJ/mol, dGrxn(298 K) = -108.61 kJ/mol -HCCOH(30)+H(4)=HCCO(23)+H2(3) 2.400e+08 1.500 6.620 - -! Reaction index: Chemkin #212; RMG #364 -! Template reaction: H_Abstraction -! Flux pairs: OH(5), H2O(28); CH(9), C(29); -! Average of [Average of [NH_triplet_H;O_pri_rad] + Average of [Average of [NH2_rad_H;O_pri_rad + Average of [N3s_rad_H/H/NonDeN;O_pri_rad]]] + -! X_H;O_pri_rad] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_pri_rad] for rate rule [C_doublet_H;O_pri_rad] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -196.07 kJ/mol, dGrxn(298 K) = -180.51 kJ/mol -OH(5)+CH(9)=H2O(28)+C(29) 4.607e+07 1.667 0.000 - -! Reaction index: Chemkin #213; RMG #369 -! Template reaction: H_Abstraction -! Flux pairs: OH(5), H2O(28); CH2(S)(13), CH(9); -! Average of [NH_triplet_H;O_pri_rad] -! Estimated using template [Xbirad_H;O_pri_rad] for rate rule [CH2_singlet_H;O_pri_rad] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -73.90 kJ/mol, dGrxn(298 K) = -80.28 kJ/mol -OH(5)+CH2(S)(13)=H2O(28)+CH(9) 4.800e+06 2.000 -0.490 - -! Reaction index: Chemkin #214; RMG #398 -! Template reaction: Disproportionation -! Flux pairs: OH(5), H2O(28); C2H5(27), C2H4(26); -! Exact match found for rate rule [O_pri_rad;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+OH(5)=C2H4(26)+H2O(28) 7.230e+13 0.000 0.000 - -! Reaction index: Chemkin #215; RMG #405 -! Template reaction: H_Abstraction -! Flux pairs: OH(5), H2O(28); HCCOH(30), HCCO(23); -! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -164.57 kJ/mol, dGrxn(298 K) = -166.16 kJ/mol -HCCOH(30)+OH(5)=HCCO(23)+H2O(28) 1.200e+06 2.000 -0.250 - -! Reaction index: Chemkin #216; RMG #421 -! Template reaction: H_Abstraction -! Flux pairs: OH(5), H2O(28); CH3CHO(32), CH2CHO(31); -! Exact match found for rate rule [C/H3/CO;O_pri_rad] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -125.92 kJ/mol, dGrxn(298 K) = -123.63 kJ/mol -CH3CHO(32)+OH(5)=H2O(28)+CH2CHO(31) 1.551e+06 2.200 1.000 - -! Reaction index: Chemkin #217; RMG #425 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); CH(9), CH2(S)(13); -! Average of [Average of [Average of [Average of [Orad_O_H;O_rad/NonDeO]]]] -! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;CH_doublet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -206.79 kJ/mol, dGrxn(298 K) = -194.70 kJ/mol -HO2(6)+CH(9)=O2(7)+CH2(S)(13) 3.500e+10 0.000 -3.275 - -! Reaction index: Chemkin #218; RMG #426 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), H2O2(8); CH(9), C(29); -! Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/NonDeO + Average of [H2O2;OOC]] + O/H/NonDeN;O_rad/NonDeO + Average of [Average -! of [H2O2;OOC]]] + Average of [Average of [Average of [H2O2;OOC]]]] + Orad_O_H;O_rad/NonDeO + Average of [CO_pri;O_rad/NonDeO + Average of -! [CO/H/NonDe;O_rad/NonDeO]] + Average of [C_methane;O_rad/NonDeO + Average of [C/H3/Cs;O_rad/NonDeO + Average of [C/H3/Cb;O_rad/NonDeO + -! C/H3/Cd;O_rad/NonDeO]] + Average of [C/H2/NonDeC;O_rad/NonDeO + Average of [C/H2/OneDeC;O_rad/NonDeO + Average of [Average of [Average of -! [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]] + Average of [Average of [Average of [Average of [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]] + Average of [Average of -! [C/H/Cs3;O_rad/NonDeO] + Average of [Average of [C/H/Cs2Cb;O_rad/NonDeO]]] + Average of [Average of [Average of [Average of [Average of -! [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]]] + Average of [Average of [Average of [Average of [N3s/H2/NonDeO;O_rad/NonDeO + N3s/H2/NonDeN;O_rad/NonDeO] + Average -! of [N3s/H2/OneDeN;O_rad/NonDeO]]]] + Average of [Average of [Average of [Average of [H2O2;OOC]]] + Average of [Average of [Average of [Average of -! [Average of [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]]]] + Average of [Average of [Average of [Average of [Average of [H2O2;OOC]]] + Average of [Average of -! [Average of [Average of [Average of [C/H2/Cd\H_Cd\H2/Cs\H3;OOC]]]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeO] for rate rule [C_doublet_H;O_rad/NonDeO] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -55.35 kJ/mol, dGrxn(298 K) = -39.53 kJ/mol -HO2(6)+CH(9)=C(29)+H2O2(8) 6.379e+01 3.194 7.288 - -! Reaction index: Chemkin #219; RMG #429 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); CH2(11), CH3(14); -! Average of [Average of [Average of [O/H/NonDeC;CH2_triplet]] + Average of [CO_pri;CH2_triplet] + Average of [Average of [C/H2/NonDeC;CH2_triplet] + -! Average of [Average of [C/H/Cs3;CH2_triplet]]]] -! Estimated using template [X_H;CH2_triplet] for rate rule [Orad_O_H;CH2_triplet] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -247.25 kJ/mol, dGrxn(298 K) = -239.79 kJ/mol -HO2(6)+CH2(11)=O2(7)+CH3(14) 3.404e+05 1.610 4.377 - -! Reaction index: Chemkin #220; RMG #433 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); CH(9), CH2(S)(13); -! Average of [Average of [Average of [Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe]] + Average of [H2O2;Cd_pri_rad + Average of -! [H2O2;Cd_rad/NonDeC]] + Average of [Average of [Average of [H2O2;CO_rad/Cs]]] + Average of [Average of [H2O2;C_rad/H2/Cs + Average of -! [H2O2;C_rad/H2/Cd\H_Cd\H2]] + Average of [H2O2;C_rad/H/NonDeC + Average of [H2O2;C_rad/H/CsO] + Average of [Average of [H2O2;C_rad/H/CO/Cs]]] + -! Average of [Average of [Average of [H2O2;C_rad/Cs2/Cs\O] + Average of [Average of [H2O2;C_rad/O/Cs/Cs\Cs]]]]]]] -! Estimated using template [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH_doublet] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -66.82 kJ/mol, dGrxn(298 K) = -60.70 kJ/mol -H2O2(8)+CH(9)=HO2(6)+CH2(S)(13) 2.762e-02 4.118 1.722 - -! Reaction index: Chemkin #221; RMG #435 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); CH2(11), CH3(14); -! Average of [Average of [O/H/NonDeC;CH2_triplet] + Average of [Average of [Average of [Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe]] + Average of -! [H2O2;Cd_pri_rad + Average of [H2O2;Cd_rad/NonDeC]] + Average of [Average of [Average of [H2O2;CO_rad/Cs]]] + Average of [Average of [H2O2;C_rad/H2/Cs -! + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]] + Average of [H2O2;C_rad/H/NonDeC + Average of [H2O2;C_rad/H/CsO] + Average of [Average of -! [H2O2;C_rad/H/CO/Cs]]] + Average of [Average of [Average of [H2O2;C_rad/Cs2/Cs\O] + Average of [Average of [H2O2;C_rad/O/Cs/Cs\Cs]]]]]]]] -! Estimated using average of templates [O_sec;CH2_triplet] + [H2O2;Y_rad_birad_trirad_quadrad] for rate rule [H2O2;CH2_triplet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -107.27 kJ/mol, dGrxn(298 K) = -105.80 kJ/mol -H2O2(8)+CH2(11)=HO2(6)+CH3(14) 6.307e-01 3.609 4.331 - -! Reaction index: Chemkin #222; RMG #443 -! Template reaction: Disproportionation -! Flux pairs: HO2(6), H2O2(8); CH2OH(18), CH2O(15); -! Exact match found for rate rule [O_rad/NonDeO;O_Csrad] -CH2OH(18)+HO2(6)=H2O2(8)+CH2O(15) 1.210e+13 0.000 0.000 - -! Reaction index: Chemkin #223; RMG #444 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); CH2OH(18), CH3OH(20); -! Average of [Average of [Average of [C/H2/NonDeC;C_rad/H2/O]]] -! Estimated using template [X_H;C_rad/H2/O] for rate rule [Orad_O_H;C_rad/H2/O] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -187.59 kJ/mol, dGrxn(298 K) = -179.35 kJ/mol -CH2OH(18)+HO2(6)=CH3OH(20)+O2(7) 3.020e+01 2.950 11.980 - -! Reaction index: Chemkin #224; RMG #446 -! Template reaction: Disproportionation -! Flux pairs: HO2(6), H2O2(8); CH3O(19), CH2O(15); -! Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]]]] -! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+HO2(6)=H2O2(8)+CH2O(15) 1.248e+07 2.018 -1.200 - -! Reaction index: Chemkin #225; RMG #447 -! Template reaction: H_Abstraction -! Flux pairs: O2(7), HO2(6); CH3OH(20), CH3O(19); -! Exact match found for rate rule [O/H/NonDeC;O2b] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = 220.06 kJ/mol, dGrxn(298 K) = 212.29 kJ/mol -CH3OH(20)+O2(7)=CH3O(19)+HO2(6) 1.000e+11 0.000 52.595 - -! Reaction index: Chemkin #226; RMG #449 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); CH2OH(18), CH3OH(20); -! Average of [H2O2;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]] -! Estimated using template [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/O] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -47.61 kJ/mol, dGrxn(298 K) = -45.35 kJ/mol -CH2OH(18)+H2O2(8)=CH3OH(20)+HO2(6) 3.245e-01 3.750 5.455 - -! Reaction index: Chemkin #227; RMG #450 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); CH3O(19), CH3OH(20); -! Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe] -! Estimated using template [H2O2;O_sec_rad] for rate rule [H2O2;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -80.08 kJ/mol, dGrxn(298 K) = -78.30 kJ/mol -CH3O(19)+H2O2(8)=CH3OH(20)+HO2(6) 1.134e-01 3.855 8.760 - -! Reaction index: Chemkin #228; RMG #451 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); C2H(21), C2H2(22); -! Average of [H2;Ct_rad + Average of [Average of [O_pri;Ct_rad/N] + Average of [O/H/NonDeC;Ct_rad] + Average of [O_pri;Ct_rad/N]] + Average of [Average -! of [Cd/H/NonDeC;Ct_rad]] + Average of [C_methane;Ct_rad + Average of [C/H3/Cs;Ct_rad] + Average of [C/H2/NonDeC;Ct_rad] + Average of [Average of -! [C/H/Cs3;Ct_rad]] + Average of [C_methane;Ct_rad/N]] + Average of [Average of [Average of [NH3;Ct_rad/N] + Average of [NH3;Ct_rad/N]] + Average of -! [Average of [NH3;Ct_rad/N]]] + Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of [C_methane;Ct_rad/N] + Average of [Average of -! [NH3;Ct_rad/N]]]] -! Estimated using template [X_H;Ct_rad] for rate rule [Orad_O_H;Ct_rad/Ct] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -339.01 kJ/mol, dGrxn(298 K) = -327.53 kJ/mol -C2H(21)+HO2(6)=C2H2(22)+O2(7) 6.067e+11 0.263 1.555 - -! Reaction index: Chemkin #229; RMG #455 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); C2H(21), C2H2(22); -! Average of [Average of [Average of [H2O2;O_rad/NonDeO + H2O2;O_rad/OneDe]] + Average of [H2O2;Cd_pri_rad + Average of [H2O2;Cd_rad/NonDeC]] + Average -! of [Average of [Average of [H2O2;CO_rad/Cs]]] + Average of [Average of [H2O2;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]] + Average of -! [H2O2;C_rad/H/NonDeC + Average of [H2O2;C_rad/H/CsO] + Average of [Average of [H2O2;C_rad/H/CO/Cs]]] + Average of [Average of [Average of -! [H2O2;C_rad/Cs2/Cs\O] + Average of [Average of [H2O2;C_rad/O/Cs/Cs\Cs]]]]]] -! Estimated using template [H2O2;Y_rad] for rate rule [H2O2;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -199.03 kJ/mol, dGrxn(298 K) = -193.54 kJ/mol -C2H(21)+H2O2(8)=C2H2(22)+HO2(6) 1.381e-02 4.118 1.722 - -! Reaction index: Chemkin #230; RMG #459 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); HCCO(23), CH2CO(25); -! Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average of -! [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of -! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + -! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of -! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]] -! Estimated using template [X_H;Cd_Cdd_rad/H] for rate rule [Orad_O_H;Cd_Cdd_rad/H] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -249.05 kJ/mol, dGrxn(298 K) = -238.47 kJ/mol -HCCO(23)+HO2(6)=CH2CO(25)+O2(7) 2.016e-02 4.340 16.331 - -! Reaction index: Chemkin #231; RMG #464 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); HCCO(23), HCCOH(30); -! Average of [Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + -! Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + -! Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]]] + -! Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of -! [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average -! of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]] + Average of [Average of [Average of [Average of [Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average -! of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of -! [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of -! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]] + Average of [Average of [Average of [Average of [Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of -! [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] -! + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of -! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of -! [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]]] -! Estimated using template [X_H;O_rad/OneDeC] for rate rule [Orad_O_H;O_rad/OneDeC] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -116.13 kJ/mol, dGrxn(298 K) = -108.81 kJ/mol -HCCO(23)+HO2(6)=HCCOH(30)+O2(7) 1.880e-04 4.620 12.422 - -! Reaction index: Chemkin #232; RMG #466 -! Template reaction: Disproportionation -! Flux pairs: HO2(6), H2O2(8); C2H3(24), C2H2(22); -! Average of [O_rad/NonDeO;Cds/H2_d_N3rad] -! Estimated using template [O_rad/NonDeO;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeO;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+HO2(6)=C2H2(22)+H2O2(8) 2.800e+04 2.690 -1.610 - -! Reaction index: Chemkin #233; RMG #467 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); C2H3(24), C2H4(26); -! Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average of [Average -! of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]] -! Estimated using template [X_H;Cd_Cd\H2_pri_rad] for rate rule [Orad_O_H;Cd_Cd\H2_pri_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -249.05 kJ/mol, dGrxn(298 K) = -236.76 kJ/mol -C2H3(24)+HO2(6)=C2H4(26)+O2(7) 2.951e-02 3.927 1.663 - -! Reaction index: Chemkin #234; RMG #471 -! Template reaction: Disproportionation -! Flux pairs: O2(7), HO2(6); CH2CHO(31), CH2CO(25); -! Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;O_Csrad] + Average of [O2b;Cmethyl_Csrad] + Average of [O2b;C/H2/Nd_Rrad + -! O2b;C/H2/De_Rrad] + Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad]] -! Estimated using template [O2b;XH_s_Rrad] for rate rule [O2b;COpri_Csrad] -! Multiplied by reaction path degeneracy 4 -CH2CHO(31)+O2(7)=CH2CO(25)+HO2(6) 1.206e+12 0.000 5.908 - -! Reaction index: Chemkin #235; RMG #475 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); HCCO(23), CH2CO(25); -! Average of [H2O2;Cd_pri_rad + Average of [H2O2;Cd_rad/NonDeC]] -! Estimated using template [H2O2;Cd_rad] for rate rule [H2O2;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -109.08 kJ/mol, dGrxn(298 K) = -104.48 kJ/mol -HCCO(23)+H2O2(8)=CH2CO(25)+HO2(6) 1.323e+00 3.555 -5.755 - -! Reaction index: Chemkin #236; RMG #480 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); C2H3(24), C2H4(26); -! Estimated using template [H2O2;Cd_pri_rad] for rate rule [H2O2;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -109.08 kJ/mol, dGrxn(298 K) = -102.76 kJ/mol -C2H3(24)+H2O2(8)=C2H4(26)+HO2(6) 2.000e+00 3.520 -7.480 - -! Reaction index: Chemkin #237; RMG #482 -! Template reaction: Disproportionation -! Flux pairs: HO2(6), H2O2(8); C2H5(27), C2H4(26); -! Average of [Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of -! [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]]] -! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+HO2(6)=C2H4(26)+H2O2(8) 3.003e+10 1.009 -0.600 - -! Reaction index: Chemkin #238; RMG #483 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); C2H5(27), ethane(1); -! Average of [Average of [Average of [Average of [Average of [C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3]]] + Average of [Average of [Average of -! [C/H/Cs2/Cs\O;C_rad/H2/Cs\H3]]]]] -! Estimated using template [X_H;C_rad/H2/Cs\H3] for rate rule [Orad_O_H;C_rad/H2/Cs\H3] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -206.79 kJ/mol, dGrxn(298 K) = -193.69 kJ/mol -C2H5(27)+HO2(6)=ethane(1)+O2(7) 7.741e-06 4.920 4.690 - -! Reaction index: Chemkin #239; RMG #485 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); C(29), CH(9); -! Average of [Average of [Average of [Average of [Orad_O_H;O_rad/NonDeO]]]] -! Estimated using template [Orad_O_H;Y_rad_birad_trirad_quadrad] for rate rule [Orad_O_H;C_triplet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -84.63 kJ/mol, dGrxn(298 K) = -94.47 kJ/mol -C(29)+HO2(6)=O2(7)+CH(9) 3.500e+10 0.000 -3.275 - -! Reaction index: Chemkin #240; RMG #491 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), H2O2(8); HCCOH(30), HCCO(23); -! Average of [Average of [Average of [H2O2;O_rad/NonDeO + Average of [H2O2;OOC]] + O/H/NonDeN;O_rad/NonDeO + Average of [Average of [H2O2;OOC]]] + -! Average of [O/H/OneDeC;O_pri_rad]] -! Estimated using average of templates [O_sec;O_rad/NonDeO] + [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeO] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -23.85 kJ/mol, dGrxn(298 K) = -25.18 kJ/mol -HCCOH(30)+HO2(6)=HCCO(23)+H2O2(8) 2.428e+03 2.768 3.155 - -! Reaction index: Chemkin #241; RMG #492 -! Template reaction: Disproportionation -! Flux pairs: HO2(6), H2O2(8); CH2CHO(31), CH2CO(25); -! Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]]]] -! Estimated using template [O_rad/NonDeO;XH_s_Rrad] for rate rule [O_rad/NonDeO;Cdpri_Orad] -CH2CHO(31)+HO2(6)=CH2CO(25)+H2O2(8) 4.159e+06 2.018 -1.200 - -! Reaction index: Chemkin #242; RMG #503 -! Template reaction: H_Abstraction -! Flux pairs: HO2(6), O2(7); CH2CHO(31), CH3CHO(32); -! Average of [Average of [Average of [Average of [ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO]]]] -! Estimated using template [X_H;C_rad/H2/CO] for rate rule [Orad_O_H;C_rad/H2/CO] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -154.78 kJ/mol, dGrxn(298 K) = -151.34 kJ/mol -CH2CHO(31)+HO2(6)=CH3CHO(32)+O2(7) 1.730e-10 6.300 -2.140 - -! Reaction index: Chemkin #243; RMG #509 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); CH2CHO(31), CH3CHO(32); -! Average of [Average of [ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO] + Average of [H2O2;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cd\H_Cd\H2]]] -! Estimated using average of templates [O/H/NonDeO;C_rad/H2/CO] + [H2O2;C_pri_rad] for rate rule [H2O2;C_rad/H2/CO] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -14.80 kJ/mol, dGrxn(298 K) = -17.34 kJ/mol -CH2CHO(31)+H2O2(8)=CH3CHO(32)+HO2(6) 1.060e-05 5.025 1.657 - -! Reaction index: Chemkin #244; RMG #514 -! Template reaction: H_Abstraction -! Flux pairs: H2O2(8), HO2(6); C2H5(27), ethane(1); -! Estimated using template [H2O2;C_rad/H2/Cs] for rate rule [H2O2;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -66.82 kJ/mol, dGrxn(298 K) = -59.70 kJ/mol -C2H5(27)+H2O2(8)=ethane(1)+HO2(6) 3.000e+00 3.280 1.050 - -! Reaction index: Chemkin #245; RMG #565 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); CH(9), CH2(S)(13); -! Average of [Average of [Average of [OH_rad_H;N_atom_quartet] + Average of [OH_rad_H;N_atom_quartet]] + Average of [Average of -! [OH_rad_H;N_atom_quartet]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Y_1centertrirad] for rate rule [C_doublet_H;CH_doublet] -! Multiplied by reaction path degeneracy 8 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -122.17 kJ/mol, dGrxn(298 K) = -100.23 kJ/mol -CH(9)+CH(9)=C(29)+CH2(S)(13) 5.120e+13 0.100 21.260 - -! Reaction index: Chemkin #246; RMG #567 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); CH2(11), CH3(14); -! Average of [Average of [Average of [Average of [O/H/NonDeC;CH2_triplet]] + Average of [CO_pri;CH2_triplet] + Average of [Average of -! [C/H2/NonDeC;CH2_triplet] + Average of [Average of [C/H/Cs3;CH2_triplet]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CH2_triplet] for rate rule [C_doublet_H;CH2_triplet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -162.62 kJ/mol, dGrxn(298 K) = -145.33 kJ/mol -CH(9)+CH2(11)=C(29)+CH3(14) 6.808e+05 1.610 4.377 - -! Reaction index: Chemkin #247; RMG #569 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); HCO(12), CH2O(15); -! Average of [Average of [H2;CO_pri_rad + Average of [O_pri;CO_pri_rad] + Average of [C_methane;CO_pri_rad + Average of [C/H3/Cs;CO_pri_rad] + Average -! of [C/H2/NonDeC;CO_pri_rad] + Average of [Average of [C/H/Cs3;CO_pri_rad]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;CO_pri_rad] for rate rule [C_doublet_H;CO_pri_rad] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -69.24 kJ/mol, dGrxn(298 K) = -50.57 kJ/mol -CH(9)+HCO(12)=C(29)+CH2O(15) 3.247e+06 1.948 20.555 - -! Reaction index: Chemkin #248; RMG #571 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); CH3(14), CH4(16); -! Average of [Average of [NH_triplet_H;C_methyl] + Average of [Average of [NH2_rad_H;C_methyl + Average of [N3s_rad_H/H/NonDeN;C_methyl]]] + -! X_H;C_methyl] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_methyl] for rate rule [C_doublet_H;C_methyl] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -137.69 kJ/mol, dGrxn(298 K) = -118.36 kJ/mol -CH(9)+CH3(14)=CH4(16)+C(29) 3.652e+07 1.570 0.688 - -! Reaction index: Chemkin #249; RMG #572 -! Template reaction: H_Abstraction -! Flux pairs: CH2(S)(13), CH(9); CH2(11), CH3(14); -! Average of [Average of [NH_triplet_H;O_atom_triplet] + Average of [NH_triplet_H;O_atom_triplet]] -! Estimated using template [Xbirad_H;Y_1centerbirad] for rate rule [CH2_singlet_H;CH2_triplet] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -40.46 kJ/mol, dGrxn(298 K) = -45.10 kJ/mol -CH2(11)+CH2(S)(13)=CH(9)+CH3(14) 6.800e+08 1.500 3.370 - -! Reaction index: Chemkin #250; RMG #573 -! Template reaction: Disproportionation -! Flux pairs: C(29), CH(9); CH3O(19), CH2O(15); -! Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad]] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [C_triplet;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 6 -CH3O(19)+C(29)=CH2O(15)+CH(9) 1.086e+14 0.000 0.000 - -! Reaction index: Chemkin #251; RMG #574 -! Template reaction: Disproportionation -! Flux pairs: C(29), CH(9); CH2OH(18), CH2O(15); -! Average of [Average of [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [H_rad;O_Csrad + Average of -! [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of -! [Cd_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + -! C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] -! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [C_triplet;O_Csrad] -! Multiplied by reaction path degeneracy 2 -CH2OH(18)+C(29)=CH2O(15)+CH(9) 2.503e+13 -0.009 0.000 - -! Reaction index: Chemkin #252; RMG #575 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(S)(13); CH2O(15), HCO(12); -! Average of [Average of [CO_pri;O_atom_triplet + CO_pri;CH2_triplet] + Average of [Average of [CO_pri;O2b] + Average of [CO_pri;O_pri_rad + Average of -! [CO_pri;O_rad/NonDeC + CO_pri;O_rad/NonDeO]] + Average of [CO_pri;Cd_pri_rad] + Average of [Average of [CO_pri;CO_rad/NonDe]] + Average of -! [CO_pri;C_methyl + Average of [CO_pri;C_rad/H2/Cs + Average of [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] + Average of [CO_pri;C_rad/H/NonDeC] + Average of -! [Average of [CO_pri;C_rad/Cs3]]]]] -! Estimated using template [CO_pri;Y_rad_birad_trirad_quadrad] for rate rule [CO_pri;CH_doublet] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -52.93 kJ/mol, dGrxn(298 K) = -49.66 kJ/mol -CH2O(15)+CH(9)=HCO(12)+CH2(S)(13) 1.420e+09 0.987 7.207 - -! Reaction index: Chemkin #253; RMG #576 -! Template reaction: H_Abstraction -! Flux pairs: CH2(S)(13), CH(9); CH3(14), CH4(16); -! Average of [NH_triplet_H;C_methyl] -! Estimated using template [Xbirad_H;C_methyl] for rate rule [CH2_singlet_H;C_methyl] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -15.52 kJ/mol, dGrxn(298 K) = -18.13 kJ/mol -CH2(S)(13)+CH3(14)=CH4(16)+CH(9) 3.280e+06 1.870 5.850 - -! Reaction index: Chemkin #254; RMG #579 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(S)(13); CH2OH(18), CH2O(15); -! Average of [Average of [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [H_rad;O_Csrad + Average of -! [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of -! [Cd_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + -! C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] -! Estimated using template [Y_rad_birad_trirad_quadrad;O_Csrad] for rate rule [CH_doublet;O_Csrad] -! Multiplied by reaction path degeneracy 2 -CH2OH(18)+CH(9)=CH2O(15)+CH2(S)(13) 2.503e+13 -0.009 0.000 - -! Reaction index: Chemkin #255; RMG #580 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); CH2OH(18), CH3OH(20); -! Average of [Average of [Average of [Average of [C/H2/NonDeC;C_rad/H2/O]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/O] for rate rule [C_doublet_H;C_rad/H2/O] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -102.96 kJ/mol, dGrxn(298 K) = -84.88 kJ/mol -CH2OH(18)+CH(9)=CH3OH(20)+C(29) 6.040e+01 2.950 11.980 - -! Reaction index: Chemkin #256; RMG #581 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(S)(13); CH3O(19), CH2O(15); -! Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad]] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Orad] for rate rule [CH_doublet;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 6 -CH3O(19)+CH(9)=CH2O(15)+CH2(S)(13) 1.086e+14 0.000 0.000 - -! Reaction index: Chemkin #257; RMG #582 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); CH3O(19), CH3OH(20); -! Average of [Average of [H2;O_rad/NonDeC + Average of [O_pri;O_rad/NonDeC] + Average of [S_pri;O_rad/NonDeC + Average of [S/H/NonDeC;O_rad/NonDeC]] + -! Average of [CO_pri;O_rad/NonDeC] + Average of [C_methane;O_rad/NonDeC + Average of [C/H3/Cs;O_rad/NonDeC + Average of [Average of [Average of -! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] + -! Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]] + Average of [C/H2/NonDeC;O_rad/NonDeC] + Average of [Average of [C/H/Cs3;O_rad/NonDeC]] + Average of -! [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]] + Average of [Average of [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of -! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]] + Average of [Average of [Average of [Average of [Average of -! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [C_doublet_H;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -135.43 kJ/mol, dGrxn(298 K) = -117.83 kJ/mol -CH3O(19)+CH(9)=CH3OH(20)+C(29) 8.737e+00 3.468 3.112 - -! Reaction index: Chemkin #258; RMG #584 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(S)(13); CH3OH(20), CH2OH(18); -! Average of [Average of [C/H3/O;H_rad + Average of [C/H3/O;O_pri_rad] + Average of [C/H3/O;C_methyl]]] -! Estimated using template [C/H3/O;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/O;CH_doublet] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -19.20 kJ/mol, dGrxn(298 K) = -15.35 kJ/mol -CH3OH(20)+CH(9)=CH2OH(18)+CH2(S)(13) 5.458e+01 3.633 3.263 - -! Reaction index: Chemkin #259; RMG #585 -! Template reaction: H_Abstraction -! Flux pairs: CH2(S)(13), CH(9); CH3O(19), CH3OH(20); -! Average of [Average of [H2;O_rad/NonDeC + Average of [O_pri;O_rad/NonDeC] + Average of [S_pri;O_rad/NonDeC + Average of [S/H/NonDeC;O_rad/NonDeC]] + -! Average of [CO_pri;O_rad/NonDeC] + Average of [C_methane;O_rad/NonDeC + Average of [C/H3/Cs;O_rad/NonDeC + Average of [Average of [Average of -! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] + -! Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]] + Average of [C/H2/NonDeC;O_rad/NonDeC] + Average of [Average of [C/H/Cs3;O_rad/NonDeC]] + Average of -! [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]] + Average of [Average of [Average of [Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of -! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]] + Average of [Average of [Average of [Average of [Average of -! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/NonDeC] for rate rule [CH2_singlet_H;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -13.26 kJ/mol, dGrxn(298 K) = -17.60 kJ/mol -CH3O(19)+CH2(S)(13)=CH3OH(20)+CH(9) 1.747e+01 3.468 3.112 - -! Reaction index: Chemkin #260; RMG #586 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); C2H(21), C2H2(22); -! Average of [Average of [H2;Ct_rad + Average of [Average of [O_pri;Ct_rad/N] + Average of [O/H/NonDeC;Ct_rad] + Average of [O_pri;Ct_rad/N]] + Average -! of [Average of [Cd/H/NonDeC;Ct_rad]] + Average of [C_methane;Ct_rad + Average of [C/H3/Cs;Ct_rad] + Average of [C/H2/NonDeC;Ct_rad] + Average of -! [Average of [C/H/Cs3;Ct_rad]] + Average of [C_methane;Ct_rad/N]] + Average of [Average of [Average of [NH3;Ct_rad/N] + Average of [NH3;Ct_rad/N]] + -! Average of [Average of [NH3;Ct_rad/N]]] + Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of [C_methane;Ct_rad/N] + Average of -! [Average of [NH3;Ct_rad/N]]]] + Average of [Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of [C_methane;Ct_rad/N] + Average of -! [Average of [NH3;Ct_rad/N]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] for rate rule [C_doublet_H;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -254.38 kJ/mol, dGrxn(298 K) = -233.07 kJ/mol -C2H(21)+CH(9)=C2H2(22)+C(29) 1.346e+11 0.655 2.019 - -! Reaction index: Chemkin #261; RMG #588 -! Template reaction: Disproportionation -! Flux pairs: C(29), CH(9); C2H3(24), C2H2(22); -! Average of [Average of [O2b;Cds/H2_d_Crad from training reaction 2]] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [C_triplet;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 4 -C2H3(24)+C(29)=C2H2(22)+CH(9) 4.160e+16 -1.260 3.310 - -! Reaction index: Chemkin #262; RMG #589 -! Template reaction: H_Abstraction -! Flux pairs: CH2(S)(13), CH(9); C2H(21), C2H2(22); -! Average of [Average of [Average of [H2;Ct_rad + Average of [Average of [O_pri;Ct_rad/N] + Average of [O/H/NonDeC;Ct_rad] + Average of -! [O_pri;Ct_rad/N]] + Average of [Average of [Cd/H/NonDeC;Ct_rad]] + Average of [C_methane;Ct_rad + Average of [C/H3/Cs;Ct_rad] + Average of -! [C/H2/NonDeC;Ct_rad] + Average of [Average of [C/H/Cs3;Ct_rad]] + Average of [C_methane;Ct_rad/N]] + Average of [Average of [Average of [NH3;Ct_rad/N] -! + Average of [NH3;Ct_rad/N]] + Average of [Average of [NH3;Ct_rad/N]]] + Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of -! [C_methane;Ct_rad/N] + Average of [Average of [NH3;Ct_rad/N]]]] + Average of [Average of [H2;Ct_rad/N + Average of [O_pri;Ct_rad/N] + Average of -! [C_methane;Ct_rad/N] + Average of [Average of [NH3;Ct_rad/N]]]]] + Average of [Average of [NH_triplet_H;H_rad + Average of [NH_triplet_H;O_pri_rad] + -! Average of [NH_triplet_H;C_methyl] + Average of [Average of [NH_triplet_H;NH2_rad]]] + Average of [NH_triplet_H;H_rad] + Average of [Average of -! [NH_triplet_H;O_pri_rad] + Average of [NH_triplet_H;O_pri_rad]] + Average of [Average of [NH_triplet_H;C_methyl] + Average of [NH_triplet_H;C_methyl]] -! + Average of [Average of [Average of [NH_triplet_H;NH2_rad]] + Average of [Average of [NH_triplet_H;NH2_rad] + Average of [NH_triplet_H;NH2_rad]]]]] -! Estimated using average of templates [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Ct_rad] + [Xbirad_H;Y_rad] for rate rule [CH2_singlet_H;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -132.21 kJ/mol, dGrxn(298 K) = -132.84 kJ/mol -C2H(21)+CH2(S)(13)=C2H2(22)+CH(9) 8.987e+09 1.054 2.201 - -! Reaction index: Chemkin #263; RMG #592 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); HCCO(23), CH2CO(25); -! Average of [Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average -! of [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of -! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + -! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of -! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H] for rate rule [C_doublet_H;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -164.43 kJ/mol, dGrxn(298 K) = -144.01 kJ/mol -HCCO(23)+CH(9)=CH2CO(25)+C(29) 4.031e-02 4.340 16.331 - -! Reaction index: Chemkin #264; RMG #594 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); HCCO(23), HCCOH(30); -! Average of [Average of [Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of -! [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of [Average of -! [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average -! of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]] + Average of [Average of [Average of [Average of [Average of -! [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average -! of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of -! [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of -! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]] + Average of [Average of [Average of [Average of [Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs] + Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of -! [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] -! + Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of -! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of -! [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]]] + Average of [Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs] + -! Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average of -! [H2O2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2] + Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]] + Average of -! [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs] + -! Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]] + Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of [Average -! of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]] + Average of [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]] + Average of -! [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]] + Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of -! [Average of [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]] + Average of [Average of [Average of [Average of -! [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]] + Average of [Average of [Average of [Average of [Average of [H2O2;O_rad/Cd\H_Cd\H\Cs]]] + Average of [Average of -! [Average of [Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs]]]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;O_rad/OneDeC] for rate rule [C_doublet_H;O_rad/OneDeC] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -31.50 kJ/mol, dGrxn(298 K) = -14.35 kJ/mol -HCCO(23)+CH(9)=C(29)+HCCOH(30) 4.669e-04 4.597 12.582 - -! Reaction index: Chemkin #265; RMG #596 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(S)(13); C2H3(24), C2H2(22); -! Average of [Average of [O2b;Cds/H2_d_Crad from training reaction 2]] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] for rate rule [CH_doublet;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 4 -C2H3(24)+CH(9)=C2H2(22)+CH2(S)(13) 4.160e+16 -1.260 3.310 - -! Reaction index: Chemkin #266; RMG #597 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); C2H3(24), C2H4(26); -! Average of [Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average -! of [Average of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [C_doublet_H;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -164.43 kJ/mol, dGrxn(298 K) = -142.29 kJ/mol -C2H3(24)+CH(9)=C2H4(26)+C(29) 5.902e-02 3.927 1.663 - -! Reaction index: Chemkin #267; RMG #600 -! Template reaction: Disproportionation -! Flux pairs: C(29), CH(9); CH2CHO(31), CH2CO(25); -! Average of [Average of [Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;O_Csrad] + Average of [O2b;Cmethyl_Csrad] + Average of -! [O2b;C/H2/Nd_Rrad + O2b;C/H2/De_Rrad] + Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad]] + Average of [Average of -! [O2b;Cdpri_Csrad] + Average of [O2b;Cdpri_Csrad]] + Average of [Average of [O2b;O_Csrad] + Average of [O2b;O_Csrad]] + Average of [Average of -! [O2b;Cmethyl_Csrad] + Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [O2b;C/H2/Nd_Rrad + -! O2b;C/H2/De_Rrad] + Average of [O2b;C/H2/Nd_Rrad + Average of [O2b;C/H2/Nd_Csrad]] + Average of [O2b;C/H2/De_Rrad + Average of [O2b;C/H2/De_Csrad]]] + -! Average of [Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad] + Average of [O2b;C/H/NdNd_Rrad + Average of [O2b;C/H/NdNd_Csrad]] -! + Average of [O2b;C/H/NdDe_Rrad] + Average of [O2b;C/H/DeDe_Rrad]]] + Average of [Average of [Average of [O_atom_triplet;O_Csrad + -! O_atom_triplet;O_Nrad] + Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + -! O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]]]] + Average of [Average of [CH2_triplet;O_Csrad] + Average of -! [CH2_triplet;Cmethyl_Csrad] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]]] + Average of [Average of [O_atom_triplet;O_Csrad + -! O_atom_triplet;O_Nrad] + Average of [CH2_triplet;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of -! [O_atom_triplet;O_Nrad]] + Average of [Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of -! [CH2_triplet;Cmethyl_Csrad] + Average of [O_atom_triplet;Cmethyl_Nrad]] + Average of [Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]] + Average of -! [Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of [CH2_triplet;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad] + Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [O_atom_triplet;N3s/H2_s_Orad] + Average of -! [O_atom_triplet;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [H_rad;Cmethyl_Csrad + -! H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of -! [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of -! [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of -! [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] + Average of [Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;O_Csrad from -! training reaction 1]] + Average of [Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Ct_rad/Ct;Cmethyl_Csrad]] + Average of [Average of [Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [Ct_rad/Ct;C/H2/Nd_Csrad]]] + Average of [Average of -! [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]]] + Average of -! [Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad + -! O_pri_rad;Cmethyl_Nrad] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average -! of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of -! [O_rad/NonDeC;O_Csrad]] + Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [Average of -! [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad -! + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [Average of [Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of -! [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [Average of [O_rad/NonDeC;O_Csrad] + Average of -! [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] + Average -! of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + -! O_rad/NonDeO;O_Csrad]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [O_pri_rad;O_Nrad + Average of [O_rad/NonDeO;O_Nrad]]] + Average -! of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Nrad]] + -! Average of [Average of [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of -! [O_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + -! Average of [O_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + -! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + -! Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average -! of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] -! + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]]] + Average of [Average of [Average of [Average of -! [S_rad/NonDeC;Cmethyl_Srad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average -! of [S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of [S_rad/NonDeS;S_Csrad]] + Average of [Average of -! [S_rad/NonDeC;Cmethyl_Srad] + Average of [S_rad/NonDeC;Cmethyl_Srad]] + Average of [Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad]] + -! Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] -! + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of -! [S_rad/NonDeS;S_Csrad]] + Average of [Average of [S_rad/NonDeS;S_Csrad]]] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad] + Average -! of [S_rad/NonDeC;Cmethyl_Srad]] + Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [Average of [Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of -! [Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + -! Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + -! S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]]] + Average of [Average of [Average -! of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;O_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of [Average of -! [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of -! [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of [Cd_pri_rad;O_Csrad] + Average of [Cd_pri_rad;O_Csrad]] + Average of [Average of -! [Cd_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad]] + Average of [Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of -! [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + -! Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of -! [CO_pri_rad;O_Csrad]] + Average of [Average of [CO_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad]]] + Average of [Average of [Average of -! [C_methyl;Cdpri_Csrad] + Average of [C_methyl;O_Csrad + C_methyl;O_Nrad] + Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of -! [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of -! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + -! Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average -! of [C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cd;O_Csrad] + Average of -! [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of -! [Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of -! [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cd;O_Csrad] + Average of -! [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of [Average of -! [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + -! C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]] -! + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] -! + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]]]] + -! Average of [Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + -! Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of -! [Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + -! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] -! + Average of [Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + -! Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] -! + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of -! [Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of -! [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + -! Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average -! of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average -! of [Average of [Average of [Average of [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad] + -! Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of -! [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of -! [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [Average of -! [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of -! [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of -! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + -! Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [C_methyl;Cdpri_Csrad] + Average of -! [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + -! Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of -! [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of [C_methyl;Cdpri_Csrad + -! Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of -! [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [C_methyl;O_Csrad + C_methyl;O_Nrad] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average of -! [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of -! [Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;O_Csrad] + Average of -! [C_rad/Cs3;O_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + -! C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of -! [C_methyl;O_Nrad]] + Average of [Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + -! Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + -! C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + -! Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average -! of [Average of [Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + -! Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average -! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [C_methyl;Cmethyl_Nrad]] + Average of -! [Average of [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of -! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + -! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average -! of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of -! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]]] + -! Average of [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + -! Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average -! of [Average of [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of -! [C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + -! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of -! [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of -! [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of -! [Average of [C_methyl;C/H/NdNd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average -! of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + -! Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of -! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of -! [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + -! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + -! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + -! C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of -! [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] -! + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of -! [N3s_rad/H/NonDeO;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeN;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of -! [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [Average of [Average of -! [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of -! [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]]] + Average of [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of -! [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + -! Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Orad + Average of [Average of -! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of [Average of [Average of [Average of -! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of -! [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]]] + Average of -! [Average of [Average of [N3d_rad/C;O_Orad]] + Average of [Average of [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]]] + Average of [Average of -! [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + -! Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + -! Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of -! [Average of [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of -! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Nrad]]] + Average of -! [Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of -! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of -! [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + -! NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of -! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + -! Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]]]] + Average -! of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of -! [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + -! H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [O_pri_rad;Cdpri_Csrad]] + -! Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of [C_methyl;Cdpri_Csrad] + Average of -! [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + -! Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of -! [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of [C_methyl;Cdpri_Csrad + -! Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of -! [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [C_methyl;Cdpri_Csrad + -! Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of -! [C_rad/Cs3;Cdpri_Csrad]]]]] + Average of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [Average of [Ct_rad/Ct;O_Csrad from training reaction -! 1] + Average of [Ct_rad/Ct;O_Csrad from training reaction 1]] + Average of [Average of [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [Average of -! [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad -! + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [O_pri_rad;O_Csrad + Average of -! [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [O_pri_rad;O_Nrad + Average of -! [O_rad/NonDeO;O_Nrad]]] + Average of [Average of [Cd_pri_rad;O_Csrad] + Average of [Cd_pri_rad;O_Csrad]] + Average of [Average of [CO_pri_rad;O_Csrad] -! + Average of [CO_pri_rad;O_Csrad]] + Average of [Average of [C_methyl;O_Csrad + C_methyl;O_Nrad] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + -! Average of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + -! Average of [Average of [C_rad/H/NonDeC;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;O_Csrad] + -! Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + -! C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of -! [C_methyl;O_Nrad]] + Average of [Average of [Average of [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of [Average of -! [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of -! [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + -! N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of [Average of [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]] + Average of -! [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]] + Average -! of [Average of [NH2_rad;O_Nrad]]] + Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average of [H_rad;O_Csrad + Average of [Ct_rad/Ct;O_Csrad from -! training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + -! Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average -! of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad] + Average of [Average of [Average of -! [O_rad/NonDeN;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + -! Average of [N3d_rad/C;O_Orad]]] + Average of [H_rad;O_Nrad + Average of [O_pri_rad;O_Nrad + Average of [O_rad/NonDeO;O_Nrad]] + Average of -! [C_methyl;O_Nrad] + Average of [Average of [NH2_rad;O_Nrad]] + H_rad;O_Nrad]] + Average of [Average of [Average of [Average of [S_rad/NonDeS;S_Csrad] -! + Average of [S_rad/NonDeS;S_Csrad]] + Average of [Average of [S_rad/NonDeS;S_Csrad]]] + Average of [Average of [Average of [S_rad/NonDeS;S_Csrad]]]] -! + Average of [Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average -! of [Ct_rad/Ct;Cmethyl_Csrad]] + Average of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad] + -! Average of [O_pri_rad;Cmethyl_Nrad]] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad] + Average of [S_rad/NonDeC;Cmethyl_Srad]] + -! Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad]] + -! Average of [Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of -! [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + -! C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + -! Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average -! of [Average of [Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + -! Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average -! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [C_methyl;Cmethyl_Nrad]] + Average of -! [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of -! [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + -! C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + -! Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of -! [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [H_rad;Cmethyl_Nrad + -! Average of [O_pri_rad;Cmethyl_Nrad] + Average of [C_methyl;Cmethyl_Nrad] + H_rad;Cmethyl_Nrad]] + Average of [Average of [Average of -! [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + -! Average of [O_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of -! [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of -! [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of -! [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of [Average of [Average of -! [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]]] + Average of [Average of -! [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of -! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + -! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average -! of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of -! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]]] + -! Average of [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + -! Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average -! of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H2/Nd_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of -! [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of -! [H_rad;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of -! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of -! [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]]] -! + Average of [Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of -! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of -! [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average -! of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + -! Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]] -! + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of -! [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + -! Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]]] + Average -! of [Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of -! [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + Average of -! [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + -! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + -! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad] + Average of [Average -! of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of -! [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + -! Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + -! Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + -! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + -! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [H_rad;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average -! of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of -! [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + -! C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + -! H_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + -! H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + -! O_pri_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of -! [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average -! of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + -! Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + -! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of -! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + -! Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + -! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + -! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + -! C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of -! [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad -! + NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of -! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of -! [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + -! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + -! NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + -! Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + -! H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + -! Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average -! of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] -! + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of -! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + -! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + -! Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + -! NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of -! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + -! Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of -! [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of -! [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + -! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of -! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + -! Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + -! C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of -! [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + -! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of -! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of -! [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of -! [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average -! of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Orad + Average of -! [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [Average of -! [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of -! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]]]] + -! Average of [Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;Cdpri_Csrad]] + Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + -! Average of [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of -! [C_methyl;Cdpri_Csrad] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad -! + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of -! [Average of [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of -! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average -! of [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad] + Average of -! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average -! of [C_rad/Cs3;Cdpri_Csrad]]]]] + Y_rad_birad_trirad_quadrad;Cdpri_Csrad] + Average of [Average of [Average of [O2b;O_Csrad] + Average of -! [O2b;O_Csrad]] + Average of [Average of [O_atom_triplet;O_Csrad + O_atom_triplet;O_Nrad] + Average of [CH2_triplet;O_Csrad] + Average of -! [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [O_atom_triplet;O_Nrad]] + Average of [Average of [H_rad;O_Csrad + H_rad;O_Nrad] + Average -! of [Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;O_Csrad from training reaction 1]] + Average of [Average of -! [O_pri_rad;O_Csrad + O_pri_rad;O_Nrad] + Average of [Average of [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + -! Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of -! [O_rad/NonDeO;O_Nrad]] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Average of -! [O_rad/NonDeN;O_Orad]] + Average of [O_pri_rad;O_Nrad + Average of [O_rad/NonDeO;O_Nrad]]] + Average of [Average of [Cd_pri_rad;O_Csrad] + Average of -! [Cd_pri_rad;O_Csrad]] + Average of [Average of [CO_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad]] + Average of [Average of [C_methyl;O_Csrad + -! C_methyl;O_Nrad] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of -! [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of [Average of [C_rad/H/NonDeC;O_Csrad] + Average of -! [C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;O_Csrad] + Average of [C_rad/Cs3;O_Csrad]] + Average of [Average of -! [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of -! [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + Average of [C_methyl;O_Nrad]] + Average of [Average of [Average of -! [NH2_rad;O_Orad + NH2_rad;O_Nrad] + Average of [Average of [Average of [N3s_rad/H/NonDeO;O_Orad] + Average of [N3s_rad/H/NonDeN;O_Orad] + Average of -! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]] + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of -! [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [NH2_rad;O_Nrad]] + Average of [Average of -! [N3d_rad/C;O_Orad] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + -! N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]] + Average of [Average of [NH2_rad;O_Nrad]]] + Average of [H_rad;O_Csrad + H_rad;O_Nrad] + -! Average of [H_rad;O_Csrad + Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad -! + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + Average of [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of -! [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] -! + H_rad;O_Csrad] + Average of [Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of -! [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + Average of [N3d_rad/C;O_Orad]]] + Average of [H_rad;O_Nrad + Average of [O_pri_rad;O_Nrad + -! Average of [O_rad/NonDeO;O_Nrad]] + Average of [C_methyl;O_Nrad] + Average of [Average of [NH2_rad;O_Nrad]] + H_rad;O_Nrad]] + Average of [Average of -! [O2b;O_Csrad] + Average of [O_atom_triplet;O_Csrad + CH2_triplet;O_Csrad] + Average of [H_rad;O_Csrad + Average of [Ct_rad/Ct;O_Csrad from training -! reaction 1] + Average of [O_pri_rad;O_Csrad + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad]] + Average of [Cd_pri_rad;O_Csrad] + Average of -! [CO_pri_rad;O_Csrad] + Average of [C_methyl;O_Csrad + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] + Average of -! [C_rad/H/NonDeC;O_Csrad] + Average of [Average of [C_rad/Cs3;O_Csrad]]] + H_rad;O_Csrad]] + Average of [Average of [Average of [Average of -! [O_rad/NonDeN;O_Orad]] + Average of [Average of [NH2_rad;O_Orad + Average of [Average of [N3s_rad/H/NonDeO;O_Orad + N3s_rad/H/NonDeN;O_Orad]]] + -! Average of [N3d_rad/C;O_Orad]]]] + Average of [Average of [O_atom_triplet;O_Nrad] + Average of [H_rad;O_Nrad + Average of [O_pri_rad;O_Nrad + Average -! of [O_rad/NonDeO;O_Nrad]] + Average of [C_methyl;O_Nrad] + Average of [Average of [NH2_rad;O_Nrad]] + H_rad;O_Nrad]]] + Average of [Average of -! [Average of [Average of [Average of [S_rad/NonDeS;S_Csrad] + Average of [S_rad/NonDeS;S_Csrad]] + Average of [Average of [S_rad/NonDeS;S_Csrad]]] + -! Average of [Average of [Average of [S_rad/NonDeS;S_Csrad]]]] + Average of [Average of [Average of [Average of [S_rad/NonDeS;S_Csrad]]]]] + Average of -! [Average of [Average of [O2b;Cmethyl_Csrad] + Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]]] + Average of [Average of -! [O_atom_triplet;Cmethyl_Nrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of -! [O_atom_triplet;Cmethyl_Nrad]] + Average of [Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [Average of -! [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Ct_rad/Ct;Cmethyl_Csrad]] + Average of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + -! Average of [O_pri_rad;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Nrad]] + Average of [Average of [Average of [S_rad/NonDeC;Cmethyl_Srad] + Average -! of [S_rad/NonDeC;Cmethyl_Srad]] + Average of [Average of [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [Average of [Cd_pri_rad;Cmethyl_Csrad] + Average -! of [Cd_pri_rad;Cmethyl_Csrad]] + Average of [Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] + Average of [Average of -! [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad + -! C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [C_rad/Cs3;Cmethyl_Csrad] + Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average -! of [Average of [C_rad/Cs3;Cmethyl_Csrad]]] + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + -! C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] -! + Average of [C_methyl;Cmethyl_Nrad]] + Average of [H_rad;Cmethyl_Csrad + H_rad;Cmethyl_Orad + H_rad;Cmethyl_Nrad] + Average of [H_rad;Cmethyl_Csrad + -! Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average of -! [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average -! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad] + Average of [Average of [Average of -! [S_rad/NonDeC;Cmethyl_Srad]]] + Average of [H_rad;Cmethyl_Nrad + Average of [O_pri_rad;Cmethyl_Nrad] + Average of [C_methyl;Cmethyl_Nrad] + -! H_rad;Cmethyl_Nrad]] + Average of [Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]] + Average of [CH2_triplet;Cmethyl_Csrad] + -! Average of [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] -! + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average -! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [O2b;Cmethyl_Csrad/H/Cd] + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]]] + Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad]] + Average of [Average of [Average of -! [Average of [S_rad/NonDeC;Cmethyl_Srad]]]] + Average of [Average of [O_atom_triplet;Cmethyl_Nrad] + Average of [H_rad;Cmethyl_Nrad + Average of -! [O_pri_rad;Cmethyl_Nrad] + Average of [C_methyl;Cmethyl_Nrad] + H_rad;Cmethyl_Nrad]]] + Average of [Average of [Average of [O2b;C/H2/Nd_Rrad + -! O2b;C/H2/De_Rrad] + Average of [O2b;C/H2/Nd_Rrad + Average of [O2b;C/H2/Nd_Csrad]] + Average of [O2b;C/H2/De_Rrad + Average of [O2b;C/H2/De_Csrad]]] + -! Average of [Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of -! [CH2_triplet;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [Ct_rad/Ct;C/H2/Nd_Csrad]]] + Average of [Average of -! [Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]]] + Average of -! [Average of [Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [S_rad/OneDe;C/H2/Nd_Csrad]] + Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of -! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of -! [Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]]] + -! Average of [Average of [Average of [C_methyl;C/H2/Nd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average -! of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of -! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]]] + -! Average of [Average of [C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average -! of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of -! [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]]] + -! Average of [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + -! Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average -! of [H_rad;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H2/Nd_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of -! [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of -! [H_rad;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of -! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of -! [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]]] -! + Average of [Average of [O2b;C/H2/Nd_Rrad + Average of [O2b;C/H2/Nd_Csrad]] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of -! [CH2_triplet;C/H2/Nd_Csrad]] + Average of [Average of [H_rad;C/H2/Nd_Csrad] + Average of [Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [S_rad/OneDe;C/H2/Nd_Csrad] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [Cd_pri_rad;C/H2/Nd_Csrad]] + Average of -! [Average of [C_methyl;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of -! [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of -! [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + -! C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad] + Average of [C_rad/Cs3;C/H2/Nd_Csrad]] + Average of -! [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of -! [H_rad;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of -! [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of -! [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of -! [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of -! [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + -! Average of [Average of [O2b;C/H2/Nd_Csrad] + Average of [CH2_triplet;C/H2/Nd_Csrad] + Average of [H_rad;C/H2/Nd_Csrad + Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad] + Average of [O_pri_rad;C/H2/Nd_Csrad] + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd] + -! S_rad/OneDe;C/H2/Nd_Csrad + Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]] + Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]] + Average of -! [Cd_pri_rad;C/H2/Nd_Csrad] + Average of [C_methyl;C/H2/Nd_Csrad + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + C_rad/H2/Cd;C/H2/Nd_Csrad + -! C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H2/Nd_Csrad]]] + H_rad;C/H2/Nd_Csrad + Average of [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]] + Average of [Average of -! [Average of [Average of [S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd]]]]] + Average of [Average of [Average of [Average of [Average of -! [C_rad/H/OneDeC;C/H2/Nd_Srad] + C_rad/H/TwoDe;C/H2/Nd_Srad]]]]] + Average of [Average of [O2b;C/H2/De_Rrad + Average of [O2b;C/H2/De_Csrad]] + Average -! of [Average of [O2b;C/H2/De_Csrad]]]] + Average of [Average of [Average of [O2b;C/H/NdNd_Rrad + O2b;C/H/NdDe_Rrad + O2b;C/H/DeDe_Rrad] + Average of -! [O2b;C/H/NdNd_Rrad + Average of [O2b;C/H/NdNd_Csrad]] + Average of [O2b;C/H/NdDe_Rrad] + Average of [O2b;C/H/DeDe_Rrad]] + Average of [Average of -! [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of -! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of -! [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average -! of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + -! Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad]] -! + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]]] + Average of [Average of [Average of -! [C_methyl;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cd;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + -! Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]]] + Average -! of [Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of -! [C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + Average of -! [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + -! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + -! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [H_rad;C/H/NdNd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad] + Average of [Average -! of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of -! [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + Average of -! [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]]] + -! Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [C_methyl;C/H/NdNd_Csrad] + -! Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + -! Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + -! Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + -! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [H_rad;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average -! of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of -! [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + -! C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + -! H_rad;C/H/NdNd_Csrad]]] + Average of [Average of [O2b;C/H/NdNd_Rrad + Average of [O2b;C/H/NdNd_Csrad]] + Average of [Average of [H_rad;C/H/NdNd_Csrad] -! + Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [Ct_rad/Ct;C/H/NdNd_Csrad]] + Average of [Average of [O_pri_rad;C/H/NdNd_Csrad] + -! Average of [O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad] + Average of [S_rad/OneDe;C/H/NdNd_Csrad] + -! Average of [S_rad/NonDeC;C/H/NdNd_Csrad + S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + -! S_rad/OneDe;C/H/NdNd_Csrad]]] + Average of [Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [Cd_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of -! [C_methyl;C/H/NdNd_Csrad] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average -! of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad] + -! Average of [C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [C_methyl;C/H/NdNd_Csrad + Average of -! [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of -! [Average of [C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [H_rad;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of -! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + -! S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + -! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]]] + H_rad;C/H/NdNd_Csrad]] + Average of [Average of [O2b;C/H/NdNd_Csrad] + Average of [H_rad;C/H/NdNd_Csrad + Average of -! [Ct_rad/Ct;C/H/NdNd_Csrad] + Average of [O_pri_rad;C/H/NdNd_Csrad] + Average of [Average of [S_rad/NonDeC;C/H/NdNd_Csrad + -! S_rad/OneDe;C/H/NdNd_Csrad]] + Average of [Cd_pri_rad;C/H/NdNd_Csrad] + Average of [C_methyl;C/H/NdNd_Csrad + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + -! C_rad/H2/Cd;C/H/NdNd_Csrad + C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of -! [C_rad/Cs3;C/H/NdNd_Csrad]]] + H_rad;C/H/NdNd_Csrad]]] + Average of [Average of [O2b;C/H/NdDe_Rrad]] + Average of [Average of [O2b;C/H/DeDe_Rrad]]] + -! Average of [Average of [Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + -! O_atom_triplet;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + -! O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + -! O_atom_triplet;N3s/H2_s_Nrad] + Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of -! [O_atom_triplet;N3s/H2_s_Orad] + Average of [O_atom_triplet;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of -! [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] -! + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] -! + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + -! Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of -! [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of -! [O_rad/NonDeO;N3s/H2_s_Nrad]]]]] + Average of [Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + -! C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + -! C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average -! of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of -! [C_methyl;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]]] + Average -! of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + -! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + -! NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of -! [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + -! Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]]] + Average -! of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of -! [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + -! O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of -! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + -! Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + -! C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average -! of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of -! [C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of -! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of -! [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of -! [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] -! + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + -! H_rad;N3s/H2_s_Nrad] + Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average -! of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of -! [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] -! + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of -! [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + -! Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of -! [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of -! [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of -! [C_methyl;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + -! Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average -! of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + -! Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad] + Average of [Average of -! [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [O_atom_triplet;N3s/H2_s_Orad] + Average of -! [O_atom_triplet;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + -! H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + -! O_pri_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + -! Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + -! Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of -! [Average of [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of -! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of -! [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]]] + Average of [Average of [Average of -! [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of -! [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + -! Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of -! [NH2_rad;N3s/H2_s_Nrad]]]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad]] + Average of -! [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + Average of [Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] -! + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + -! C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + -! Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of [NH2_rad;N3s/H2_s_Orad + -! NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + -! Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + -! Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + -! Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Cssrad] + Average of -! [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]] + Average of -! [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average -! of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of -! [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]] + -! Average of [Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + O_atom_triplet;N3s/H2_s_Orad + O_atom_triplet;N3s/H2_s_Nrad] + -! Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [O_atom_triplet;N3s/H2_s_Orad] + -! Average of [O_atom_triplet;N3s/H2_s_Nrad]] + Average of [Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + H_rad;N3s/H2_s_Nrad] + -! Average of [Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + O_pri_rad;N3s/H2_s_Orad + O_pri_rad;N3s/H2_s_Nrad] + Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + -! Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [O_pri_rad;N3s/H2_s_Orad + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of -! [C_methyl;N3s/H2_s_Cssrad] + C_methyl;N3s/H2_s_Orad + C_methyl;N3s/H2_s_Nrad] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of -! [C_methyl;N3s/H2_s_Cssrad]] + Average of [C_methyl;N3s/H2_s_Orad] + Average of [C_methyl;N3s/H2_s_Nrad]] + Average of [Average of [Average of -! [NH2_rad;N3s/H2_s_Orad + NH2_rad;N3s/H2_s_Nrad] + Average of [NH2_rad;N3s/H2_s_Orad] + Average of [NH2_rad;N3s/H2_s_Nrad]] + Average of [Average of -! [NH2_rad;N3s/H2_s_Orad]] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Orad + -! H_rad;N3s/H2_s_Nrad] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of -! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of -! [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + -! H_rad;N3s/H2_s_Cssrad]] + Average of [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average -! of [C_methyl;N3s/H2_s_Orad] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad] + Average of [H_rad;N3s/H2_s_Nrad + Average of -! [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of -! [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]] + Average of [Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of -! [O_atom_triplet;N3s/H2_s_Cssrad]] + Average of [Average of [H_rad;N3s/H2_s_Cssrad] + Average of [Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of -! [O_pri_rad;N3s/H2_s_Cssrad]] + Average of [Average of [C_methyl;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad]] + Average of -! [H_rad;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + -! H_rad;N3s/H2_s_Cssrad]] + Average of [Average of [O_atom_triplet;N3s/H2_s_Cssrad] + Average of [H_rad;N3s/H2_s_Cssrad + Average of -! [O_pri_rad;N3s/H2_s_Cssrad] + Average of [C_methyl;N3s/H2_s_Cssrad] + H_rad;N3s/H2_s_Cssrad]]] + Average of [Average of [O_atom_triplet;N3s/H2_s_Orad] -! + Average of [H_rad;N3s/H2_s_Orad + Average of [O_pri_rad;N3s/H2_s_Orad + Average of [O_rad/NonDeO;N3s/H2_s_Orad]] + Average of -! [C_methyl;N3s/H2_s_Orad] + Average of [Average of [NH2_rad;N3s/H2_s_Orad]] + H_rad;N3s/H2_s_Orad]] + Average of [Average of -! [O_atom_triplet;N3s/H2_s_Nrad] + Average of [H_rad;N3s/H2_s_Nrad + Average of [O_pri_rad;N3s/H2_s_Nrad + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]] + -! Average of [C_methyl;N3s/H2_s_Nrad] + Average of [Average of [NH2_rad;N3s/H2_s_Nrad]] + H_rad;N3s/H2_s_Nrad]]]]]] -! Estimated using template [Y_rad_birad_trirad_quadrad;XH_s_Rrad] for rate rule [C_triplet;COpri_Csrad] -! Multiplied by reaction path degeneracy 2 -C(29)+CH2CHO(31)=CH2CO(25)+CH(9) 5.438e+10 0.551 1.748 - -! Reaction index: Chemkin #268; RMG #602 -! Template reaction: H_Abstraction -! Flux pairs: CH2(S)(13), CH(9); HCCO(23), CH2CO(25); -! Average of [Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average -! of [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of -! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + -! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of -! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cdd_rad/H] for rate rule [CH2_singlet_H;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -43.78 kJ/mol -HCCO(23)+CH2(S)(13)=CH2CO(25)+CH(9) 8.062e-02 4.340 16.331 - -! Reaction index: Chemkin #269; RMG #603 -! Template reaction: Disproportionation -! Flux pairs: C(29), CH(9); C2H5(27), C2H4(26); -! Average of [Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of -! [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average -! of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average -! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [O2b;Cmethyl_Csrad/H/Cd] + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]]] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [C_triplet;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 6 -C2H5(27)+C(29)=C2H4(26)+CH(9) 3.068e+13 -0.041 7.498 - -! Reaction index: Chemkin #270; RMG #604 -! Template reaction: H_Abstraction -! Flux pairs: CH2(S)(13), CH(9); C2H3(24), C2H4(26); -! Average of [Average of [Average of [Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] + Average of [Average of [C/H2/CsO;Cd_Cd\H2_pri_rad]] + Average of [Average -! of [Average of [C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;Cd_Cd\H2_pri_rad] for rate rule [CH2_singlet_H;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -42.06 kJ/mol -C2H3(24)+CH2(S)(13)=C2H4(26)+CH(9) 1.180e-01 3.927 1.663 - -! Reaction index: Chemkin #271; RMG #605 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(S)(13); C2H5(27), C2H4(26); -! Average of [Average of [O2b;Cmethyl_Csrad + Average of [O2b;Cmethyl_Csrad/H/Cd]] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of -! [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Cd_pri_rad;Cmethyl_Csrad] + Average -! of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average -! of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + H_rad;Cmethyl_Csrad + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [O2b;Cmethyl_Csrad/H/Cd] + Average of [Average of [Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]]] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cmethyl_Csrad] for rate rule [CH_doublet;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 6 -C2H5(27)+CH(9)=C2H4(26)+CH2(S)(13) 3.068e+13 -0.041 7.498 - -! Reaction index: Chemkin #272; RMG #606 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); C2H5(27), ethane(1); -! Average of [Average of [Average of [Average of [Average of [Average of [C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3]]] + Average of [Average of [Average of -! [C/H/Cs2/Cs\O;C_rad/H2/Cs\H3]]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/Cs\H3] for rate rule [C_doublet_H;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -122.17 kJ/mol, dGrxn(298 K) = -99.22 kJ/mol -C2H5(27)+CH(9)=ethane(1)+C(29) 1.548e-05 4.920 4.690 - -! Reaction index: Chemkin #273; RMG #610 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(S)(13); HCCOH(30), HCCO(23); -! Average of [Average of [O/H/OneDeC;O_atom_triplet] + Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of -! [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]]] -! Estimated using template [O/H/OneDeC;Y_rad_birad_trirad_quadrad] for rate rule [O/H/OneDeC;CH_doublet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -90.67 kJ/mol, dGrxn(298 K) = -85.88 kJ/mol -HCCOH(30)+CH(9)=HCCO(23)+CH2(S)(13) 5.110e+07 1.664 4.145 - -! Reaction index: Chemkin #274; RMG #611 -! Template reaction: Disproportionation -! Flux pairs: CH(9), CH2(S)(13); CH2CHO(31), CH2CO(25); -! Average of [Average of [Average of [O2b;Cdpri_Csrad] + Average of [O2b;Cdpri_Csrad]] + Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + -! Average of [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [Cd_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad]] + Average of [Average of -! [C_methyl;Cdpri_Csrad] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad -! + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of -! [Average of [C_rad/Cs3;Cdpri_Csrad] + Average of [C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [C_rad/Cs3;Cdpri_Csrad]]] + Average of -! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average -! of [C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [Cd_pri_rad;Cdpri_Csrad] + Average of -! [C_methyl;Cdpri_Csrad + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average -! of [C_rad/Cs3;Cdpri_Csrad]]]]] + Y_rad_birad_trirad_quadrad;Cdpri_Csrad] -! Estimated using template [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] for rate rule [CH_doublet;Cdpri_Orad] -! Multiplied by reaction path degeneracy 2 -CH2CHO(31)+CH(9)=CH2CO(25)+CH2(S)(13) 2.593e+11 0.000 6.517 - -! Reaction index: Chemkin #275; RMG #618 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), C(29); CH2CHO(31), CH3CHO(32); -! Average of [Average of [Average of [Average of [Average of [ROOH_pri;C_rad/H2/CO + ROOH_sec;C_rad/H2/CO]]]]] -! Estimated using template [X_H_or_Xrad_H_Xbirad_H_Xtrirad_H;C_rad/H2/CO] for rate rule [C_doublet_H;C_rad/H2/CO] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -70.15 kJ/mol, dGrxn(298 K) = -56.87 kJ/mol -CH2CHO(31)+CH(9)=C(29)+CH3CHO(32) 3.460e-10 6.300 -2.140 - -! Reaction index: Chemkin #276; RMG #621 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(S)(13); CH3CHO(32), CH2CHO(31); -! Average of [Average of [Average of [C/H3/CO;O_pri_rad]]] -! Estimated using template [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;CH_doublet] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -52.02 kJ/mol, dGrxn(298 K) = -43.35 kJ/mol -CH3CHO(32)+CH(9)=CH2CHO(31)+CH2(S)(13) 3.102e+06 2.200 1.000 - -! Reaction index: Chemkin #277; RMG #625 -! Template reaction: H_Abstraction -! Flux pairs: CH(9), CH2(S)(13); ethane(1), C2H5(27); -! Average of [Average of [C/H3/Cs\H3;NH_triplet from training reaction 1231] + Average of [Average of [Average of [Average of -! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2]]] + Average of [Average of [Average of [C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O]]]]] -! Estimated using template [C/H3/Cs\H3;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/Cs\H3;CH_doublet] -! Multiplied by reaction path degeneracy 12 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -0.00 kJ/mol, dGrxn(298 K) = -1.00 kJ/mol -ethane(1)+CH(9)=C2H5(27)+CH2(S)(13) 1.134e+06 2.450 10.895 - -! Reaction index: Chemkin #278; RMG #668 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); CH2O(15), HCO(12); -! Exact match found for rate rule [CO_pri;CH2_triplet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -93.38 kJ/mol, dGrxn(298 K) = -94.76 kJ/mol -CH2O(15)+CH2(11)=HCO(12)+CH3(14) 6.040e+09 0.000 0.000 - -! Reaction index: Chemkin #279; RMG #673 -! Template reaction: Disproportionation -! Flux pairs: CH2(11), CH3(14); CH2OH(18), CH2O(15); -! Exact match found for rate rule [CH2_triplet;O_Csrad] -CH2OH(18)+CH2(11)=CH2O(15)+CH3(14) 1.210e+12 0.000 0.000 - -! Reaction index: Chemkin #280; RMG #675 -! Template reaction: Disproportionation -! Flux pairs: CH2(11), CH3(14); CH3O(19), CH2O(15); -! Average of [CH2_triplet;Cmethyl_Csrad] -! Estimated using template [CH2_triplet;Cmethyl_Rrad] for rate rule [CH2_triplet;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH2(11)=CH2O(15)+CH3(14) 9.030e+13 0.000 0.000 - -! Reaction index: Chemkin #281; RMG #678 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); CH3OH(20), CH2OH(18); -! Average of [Average of [Average of [C/H3/Cs\H3;NH_triplet from training reaction 1231] + C/H3/Cs;O_atom_triplet + Average of [C/H3/Cs\H3;NH_triplet -! from training reaction 1231]] + Average of [Cs/H3/NonDeN;O_atom_triplet] + Average of [Cs/H3/OneDeN;O_atom_triplet] + Average of -! [C/H3/Cs;O_atom_triplet + Cs/H3/NonDeN;O_atom_triplet + Cs/H3/OneDeN;O_atom_triplet] + Average of [Average of [C/H3/Cs\H3;NH_triplet from training -! reaction 1231]]] -! Estimated using template [C_pri;Y_1centerbirad] for rate rule [C/H3/O;CH2_triplet] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -59.66 kJ/mol, dGrxn(298 K) = -60.45 kJ/mol -CH3OH(20)+CH2(11)=CH2OH(18)+CH3(14) 1.134e+10 1.207 8.345 - -! Reaction index: Chemkin #282; RMG #679 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); CH3OH(20), CH3O(19); -! Exact match found for rate rule [O/H/NonDeC;CH2_triplet] -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -27.19 kJ/mol, dGrxn(298 K) = -27.50 kJ/mol -CH3OH(20)+CH2(11)=CH3O(19)+CH3(14) 1.440e+01 3.100 6.940 - -! Reaction index: Chemkin #283; RMG #684 -! Template reaction: H_Abstraction -! Flux pairs: CH3(14), CH2(11); C2H(21), C2H2(22); -! Average of [Average of [Average of [CH3_rad_H;NH2_rad]]] -! Estimated using template [CH3_rad_H;Y_rad] for rate rule [CH3_rad_H;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -91.76 kJ/mol, dGrxn(298 K) = -87.74 kJ/mol -C2H(21)+CH3(14)=C2H2(22)+CH2(11) 4.800e+06 1.870 7.570 - -! Reaction index: Chemkin #284; RMG #694 -! Template reaction: Disproportionation -! Flux pairs: CH2(11), CH3(14); C2H3(24), C2H2(22); -! Average of [Average of [O_atom_triplet;Cds/H2_d_N3rad] + Average of [O_atom_triplet;Cds/H2_d_N3rad]] -! Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+CH2(11)=C2H2(22)+CH3(14) 3.400e+08 1.500 -0.890 - -! Reaction index: Chemkin #285; RMG #703 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); CH2CO(25), HCCO(23); -! Average of [Average of [Cd_Cdd/H2;H_rad + Average of [Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]]] + Average of -! [Cd_Cdd/H2;Cd_pri_rad + Average of [Cd_Cdd/H2;Cd_rad/NonDeC + Cd_Cdd/H2;Cd_rad/NonDeS + Average of [Cd_Cdd/H2;Cd_rad/Ct + Cd_Cdd/H2;Cd_rad/Cd + -! Cd_Cdd/H2;Cd_rad/CS]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cd_Cdd/H2;Cb_rad + Average of [Cd_Cdd/H2;CS_pri_rad + Average of [Average of -! [Cd_Cdd/H2;CS_rad/Cs + Cd_Cdd/H2;CS_rad/S] + Average of [Cd_Cdd/H2;CS_rad/Ct + Cd_Cdd/H2;CS_rad/Cd]]] + Average of [Cd_Cdd/H2;C_methyl + Average of -! [Cd_Cdd/H2;C_rad/H2/Cs + Cd_Cdd/H2;C_rad/H2/Ct + Cd_Cdd/H2;C_rad/H2/Cb + Cd_Cdd/H2;C_rad/H2/S + Cd_Cdd/H2;C_rad/H2/Cd + Cd_Cdd/H2;C_rad/H2/CS] + -! Average of [Cd_Cdd/H2;C_rad/H/NonDeC + Average of [Cd_Cdd/H2;C_rad/H/CsS] + Average of [Average of [Cd_Cdd/H2;C_rad/H/CtCs + Cd_Cdd/H2;C_rad/H/CbCs + -! Cd_Cdd/H2;C_rad/H/CdCs + Cd_Cdd/H2;C_rad/H/CSCs] + Average of [Cd_Cdd/H2;C_rad/H/CtS + Cd_Cdd/H2;C_rad/H/CbS + Cd_Cdd/H2;C_rad/H/CdS + -! Cd_Cdd/H2;C_rad/H/CSS]] + Average of [Cd_Cdd/H2;C_rad/H/CtCt + Cd_Cdd/H2;C_rad/H/CdCd]] + Average of [Average of [Cd_Cdd/H2;C_rad/Cs3 + Average of -! [Cd_Cdd/H2;C_rad/Cs2S]] + Average of [Average of [Cd_Cdd/H2;C_rad/CtCs2 + Cd_Cdd/H2;C_rad/CbCs2 + Cd_Cdd/H2;C_rad/CdCs2 + Cd_Cdd/H2;C_rad/CSCs2] + -! Average of [Cd_Cdd/H2;C_rad/CtCsS + Cd_Cdd/H2;C_rad/CbCsS + Cd_Cdd/H2;C_rad/CdCsS + Cd_Cdd/H2;C_rad/CSCsS]] + Average of [Average of -! [Cd_Cdd/H2;C_rad/CtCtCs + Cd_Cdd/H2;C_rad/CdCdCs]]]]]] -! Estimated using template [Cd_Cdd/H2;Y_rad_birad_trirad_quadrad] for rate rule [Cd_Cdd/H2;CH2_triplet] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = 1.80 kJ/mol, dGrxn(298 K) = -1.32 kJ/mol -CH2CO(25)+CH2(11)=HCCO(23)+CH3(14) 9.074e-02 4.343 7.451 - -! Reaction index: Chemkin #286; RMG #706 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); C2H4(26), C2H3(24); -! Average of [Average of [Cd/H2/NonDeN;O_atom_triplet] + Cd_pri;O_atom_triplet] -! Estimated using template [Cd_pri;Y_1centerbirad] for rate rule [Cd/H2/NonDeC;CH2_triplet] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = 1.80 kJ/mol, dGrxn(298 K) = -3.03 kJ/mol -C2H4(26)+CH2(11)=C2H3(24)+CH3(14) 1.153e+08 1.705 4.570 - -! Reaction index: Chemkin #287; RMG #707 -! Template reaction: Disproportionation -! Flux pairs: CH2(11), CH3(14); C2H5(27), C2H4(26); -! Exact match found for rate rule [CH2_triplet;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+CH2(11)=C2H4(26)+CH3(14) 9.030e+13 0.000 0.000 - -! Reaction index: Chemkin #288; RMG #715 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); HCCOH(30), HCCO(23); -! Average of [O/H/OneDeC;O_atom_triplet] -! Estimated using template [O/H/OneDeC;Y_1centerbirad] for rate rule [O/H/OneDeC;CH2_triplet] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -131.12 kJ/mol, dGrxn(298 K) = -130.98 kJ/mol -HCCOH(30)+CH2(11)=HCCO(23)+CH3(14) 1.700e+08 1.500 4.130 - -! Reaction index: Chemkin #289; RMG #716 -! Template reaction: Disproportionation -! Flux pairs: CH2(11), CH3(14); CH2CHO(31), CH2CO(25); -! Average of [Average of [CH2_triplet;O_Csrad] + Average of [CH2_triplet;Cmethyl_Csrad] + Average of [Average of [CH2_triplet;C/H2/Nd_Csrad]]] -! Estimated using template [CH2_triplet;XH_s_Rrad] for rate rule [CH2_triplet;Cdpri_Orad] -CH2CHO(31)+CH2(11)=CH2CO(25)+CH3(14) 4.040e+12 0.000 0.000 - -! Reaction index: Chemkin #290; RMG #731 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); CH3CHO(32), CH2CHO(31); -! Average of [Average of [Average of [C/H3/CO;O_pri_rad]]] -! Estimated using template [C/H3/CO;Y_rad_birad_trirad_quadrad] for rate rule [C/H3/CO;CH2_triplet] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -92.47 kJ/mol, dGrxn(298 K) = -88.45 kJ/mol -CH3CHO(32)+CH2(11)=CH2CHO(31)+CH3(14) 1.551e+06 2.200 1.000 - -! Reaction index: Chemkin #291; RMG #735 -! Template reaction: H_Abstraction -! Flux pairs: CH2(11), CH3(14); ethane(1), C2H5(27); -! Average of [C/H3/Cs\H3;NH_triplet from training reaction 1231] -! Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -40.46 kJ/mol, dGrxn(298 K) = -46.10 kJ/mol -ethane(1)+CH2(11)=C2H5(27)+CH3(14) 4.200e+14 0.000 16.730 - -! Reaction index: Chemkin #292; RMG #747 -! Template reaction: Disproportionation -! Flux pairs: HCO(12), CH2O(15); CH2OH(18), CH2O(15); -! Exact match found for rate rule [CO_pri_rad;O_Csrad] -CH2OH(18)+HCO(12)=CH2O(15)+CH2O(15) 1.810e+14 0.000 0.000 - -! Reaction index: Chemkin #293; RMG #750 -! Template reaction: Disproportionation -! Flux pairs: HCO(12), CH2O(15); CH3O(19), CH2O(15); -! Average of [Average of [H_rad;Cmethyl_Orad + H_rad;Cmethyl_Orad] + Average of [Average of [CO_pri_rad;O_Csrad]]] -! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+HCO(12)=CH2O(15)+CH2O(15) 1.717e+14 0.000 0.000 - -! Reaction index: Chemkin #294; RMG #754 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); CH2OH(18), CH3OH(20); -! Average of [CO_pri;C_rad/H2/Cs + Average of [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] -! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -33.72 kJ/mol, dGrxn(298 K) = -34.31 kJ/mol -CH2OH(18)+CH2O(15)=CH3OH(20)+HCO(12) 1.836e+01 3.380 9.040 - -! Reaction index: Chemkin #295; RMG #755 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); CH3O(19), CH3OH(20); -! Exact match found for rate rule [CO_pri;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -66.19 kJ/mol, dGrxn(298 K) = -67.26 kJ/mol -CH3O(19)+CH2O(15)=CH3OH(20)+HCO(12) 1.020e+11 0.000 2.980 - -! Reaction index: Chemkin #296; RMG #761 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); C2H(21), C2H2(22); -! Average of [Average of [CO_pri;O2b] + Average of [CO_pri;O_pri_rad + Average of [CO_pri;O_rad/NonDeC + CO_pri;O_rad/NonDeO]] + Average of -! [CO_pri;Cd_pri_rad] + Average of [Average of [CO_pri;CO_rad/NonDe]] + Average of [CO_pri;C_methyl + Average of [CO_pri;C_rad/H2/Cs + Average of -! [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] + Average of [CO_pri;C_rad/H/NonDeC] + Average of [Average of [CO_pri;C_rad/Cs3]]]] -! Estimated using template [CO_pri;Y_rad] for rate rule [CO_pri;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -185.14 kJ/mol, dGrxn(298 K) = -182.50 kJ/mol -C2H(21)+CH2O(15)=C2H2(22)+HCO(12) 1.005e+07 1.689 13.033 - -! Reaction index: Chemkin #297; RMG #773 -! Template reaction: Disproportionation -! Flux pairs: HCO(12), CH2O(15); C2H3(24), C2H2(22); -! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad -! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of -! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of -! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of -! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] -! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of -! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of -! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of -! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + -! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + -! H_rad;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [CO_pri_rad;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+HCO(12)=C2H2(22)+CH2O(15) 1.803e+07 1.809 -1.075 - -! Reaction index: Chemkin #298; RMG #783 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); HCCO(23), CH2CO(25); -! Average of [Average of [H2;Cd_Cdd_rad/H + Average of [Cd_pri;Cd_Cdd_rad/H + Average of [Cd/H/NonDeC;Cd_Cdd_rad/H + Cd/H/NonDeS;Cd_Cdd_rad/H + Average -! of [Cd/H/Ct;Cd_Cdd_rad/H + Cd/H/Cd;Cd_Cdd_rad/H + Cd/H/CS;Cd_Cdd_rad/H]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cb_H;Cd_Cdd_rad/H + Average of -! [CS_pri;Cd_Cdd_rad/H + Average of [CS/H/NonDeC;Cd_Cdd_rad/H + CS/H/NonDeS;Cd_Cdd_rad/H + Average of [CS/H/Ct;Cd_Cdd_rad/H + CS/H/Cd;Cd_Cdd_rad/H]]] + -! Average of [C_methane;Cd_Cdd_rad/H + Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H -! + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H]] + Average of [C/H2/NonDeC;Cd_Cdd_rad/H + Average of [C/H2/CsS;Cd_Cdd_rad/H] + Average of [Average of -! [C/H2/CtCs;Cd_Cdd_rad/H + C/H2/CbCs;Cd_Cdd_rad/H + C/H2/CdCs;Cd_Cdd_rad/H + C/H2/CSCs;Cd_Cdd_rad/H] + Average of [C/H2/CbS;Cd_Cdd_rad/H + -! C/H2/CtS;Cd_Cdd_rad/H + C/H2/CdS;Cd_Cdd_rad/H + C/H2/CSS;Cd_Cdd_rad/H]] + Average of [C/H2/CtCt;Cd_Cdd_rad/H + C/H2/CdCd;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/Cs3;Cd_Cdd_rad/H + Average of [C/H/Cs2S;Cd_Cdd_rad/H]] + Average of [Average of [C/H/Cs2Ct;Cd_Cdd_rad/H + C/H/Cs2Cb;Cd_Cdd_rad/H + -! C/H/Cs2Cd;Cd_Cdd_rad/H + C/H/Cs2CS;Cd_Cdd_rad/H] + Average of [C/H/CbCsS;Cd_Cdd_rad/H + C/H/CtCsS;Cd_Cdd_rad/H + C/H/CSCsS;Cd_Cdd_rad/H]] + Average of -! [Average of [C/H/CtCt;Cd_Cdd_rad/H + C/H/CdCd;Cd_Cdd_rad/H]]]]] + Average of [CO_pri;Cd_pri_rad]] -! Estimated using average of templates [X_H;Cd_Cdd_rad/H] + [CO_pri;Cd_rad] for rate rule [CO_pri;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -95.19 kJ/mol, dGrxn(298 K) = -93.44 kJ/mol -HCCO(23)+CH2O(15)=CH2CO(25)+HCO(12) 1.478e+01 3.575 11.095 - -! Reaction index: Chemkin #299; RMG #786 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); C2H3(24), C2H4(26); -! Estimated using template [CO_pri;Cd_pri_rad] for rate rule [CO_pri;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -95.19 kJ/mol, dGrxn(298 K) = -91.72 kJ/mol -C2H3(24)+CH2O(15)=C2H4(26)+HCO(12) 5.420e+03 2.810 5.860 - -! Reaction index: Chemkin #300; RMG #787 -! Template reaction: Disproportionation -! Flux pairs: HCO(12), CH2O(15); C2H5(27), C2H4(26); -! Average of [Average of [H_rad;Cmethyl_Csrad + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of -! [Cd_pri_rad;Cmethyl_Csrad] + Average of [C_methyl;Cmethyl_Csrad + Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + -! C_rad/H2/O;Cmethyl_Csrad] + Average of [C_rad/H/NonDeC;Cmethyl_Csrad + Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of -! [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] -! + H_rad;Cmethyl_Csrad + Average of [Average of [Average of [C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [CO_pri_rad;O_Csrad]]] -! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+HCO(12)=C2H4(26)+CH2O(15) 9.228e+13 -0.082 -0.001 - -! Reaction index: Chemkin #301; RMG #796 -! Template reaction: H_Abstraction -! Flux pairs: HCO(12), CH2O(15); HCCOH(30), HCCO(23); -! Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]] -! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -37.74 kJ/mol, dGrxn(298 K) = -36.22 kJ/mol -HCCOH(30)+HCO(12)=HCCO(23)+CH2O(15) 3.839e+06 1.828 4.160 - -! Reaction index: Chemkin #302; RMG #797 -! Template reaction: Disproportionation -! Flux pairs: HCO(12), CH2O(15); CH2CHO(31), CH2CO(25); -! Average of [Average of [CO_pri_rad;O_Csrad]] -! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] -CH2CHO(31)+HCO(12)=CH2CO(25)+CH2O(15) 1.810e+14 0.000 0.000 - -! Reaction index: Chemkin #303; RMG #814 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); CH2CHO(31), CH3CHO(32); -! Average of [CO_pri;C_rad/H2/Cs + Average of [CO_pri;C_rad/H2/Cd\Cs_Cd\H2]] -! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/CO] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -0.91 kJ/mol, dGrxn(298 K) = -6.31 kJ/mol -CH2CHO(31)+CH2O(15)=CH3CHO(32)+HCO(12) 1.836e+01 3.380 9.040 - -! Reaction index: Chemkin #304; RMG #818 -! Template reaction: H_Abstraction -! Flux pairs: CH2O(15), HCO(12); C2H5(27), ethane(1); -! Estimated using template [CO_pri;C_rad/H2/Cs] for rate rule [CO_pri;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -52.93 kJ/mol, dGrxn(298 K) = -48.66 kJ/mol -C2H5(27)+CH2O(15)=ethane(1)+HCO(12) 5.500e+03 2.810 5.860 - -! Reaction index: Chemkin #305; RMG #870 -! Template reaction: Disproportionation -! Flux pairs: CH3(14), CH4(16); CH2OH(18), CH2O(15); -! Exact match found for rate rule [C_methyl;O_Csrad] -CH2OH(18)+CH3(14)=CH4(16)+CH2O(15) 8.490e+13 0.000 0.000 - -! Reaction index: Chemkin #306; RMG #872 -! Template reaction: Disproportionation -! Flux pairs: CH3(14), CH4(16); CH3O(19), CH2O(15); -! Average of [C_methyl;Cmethyl_Csrad + C_methyl;Cmethyl_Nrad] -! Estimated using template [C_methyl;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH3(14)=CH4(16)+CH2O(15) 6.878e+10 0.595 -0.555 - -! Reaction index: Chemkin #307; RMG #878 -! Template reaction: H_Abstraction -! Flux pairs: CH4(16), CH3(14); C2H(21), C2H2(22); -! Estimated using template [C_methane;Ct_rad] for rate rule [C_methane;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -116.69 kJ/mol, dGrxn(298 K) = -114.71 kJ/mol -CH4(16)+C2H(21)=C2H2(22)+CH3(14) 1.812e+12 0.000 0.500 - -! Reaction index: Chemkin #308; RMG #888 -! Template reaction: Disproportionation -! Flux pairs: CH3(14), CH4(16); C2H3(24), C2H2(22); -! Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] -! Estimated using template [C_methyl;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+CH3(14)=CH4(16)+C2H2(22) 2.277e+06 1.870 -1.110 - -! Reaction index: Chemkin #309; RMG #896 -! Template reaction: H_Abstraction -! Flux pairs: CH4(16), CH3(14); HCCO(23), CH2CO(25); -! Exact match found for rate rule [C_methane;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions matched explicit rate rules with equal rank, but this direction is exergonic at 298K. -! dHrxn(298 K) = -26.74 kJ/mol, dGrxn(298 K) = -25.65 kJ/mol -CH4(16)+HCCO(23)=CH2CO(25)+CH3(14) 6.360e-02 4.340 20.500 - -! Reaction index: Chemkin #310; RMG #898 -! Template reaction: Disproportionation -! Flux pairs: CH3(14), CH4(16); C2H5(27), C2H4(26); -! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+CH3(14)=CH4(16)+C2H4(26) 6.570e+14 -0.680 0.000 - -! Reaction index: Chemkin #311; RMG #904 -! Template reaction: H_Abstraction -! Flux pairs: CH3(14), CH4(16); HCCOH(30), HCCO(23); -! Exact match found for rate rule [O/H/OneDeC;C_methyl] -! Kinetics were estimated in this direction instead of the reverse because: -! This direction matched an entry in H_Abstraction, the other was just an estimate. -! dHrxn(298 K) = -106.19 kJ/mol, dGrxn(298 K) = -104.01 kJ/mol -HCCOH(30)+CH3(14)=CH4(16)+HCCO(23) 8.200e+05 1.870 6.620 - -! Reaction index: Chemkin #312; RMG #905 -! Template reaction: Disproportionation -! Flux pairs: CH3(14), CH4(16); CH2CHO(31), CH2CO(25); -! Average of [C_methyl;Cdpri_Csrad] -! Estimated using template [C_methyl;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] -CH2CHO(31)+CH3(14)=CH4(16)+CH2CO(25) 3.010e+12 0.000 6.000 - -! Reaction index: Chemkin #313; RMG #921 -! Template reaction: H_Abstraction -! Flux pairs: CH3(14), CH4(16); CH3CHO(32), CH2CHO(31); -! Average of [C/H3/Ct;C_methyl + C/H3/Cb;C_methyl + C/H3/Cd;C_methyl + C/H3/CS;C_methyl] -! Estimated using template [C/H3/OneDe;C_methyl] for rate rule [C/H3/CO;C_methyl] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -67.54 kJ/mol, dGrxn(298 K) = -61.48 kJ/mol -CH3CHO(32)+CH3(14)=CH4(16)+CH2CHO(31) 8.865e-03 4.340 4.850 - -! Reaction index: Chemkin #314; RMG #944 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH3OH(20); CH3O(19), CH2O(15); -! Average of [C_rad/H2/O;Cmethyl_Csrad] -! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 4 -CH2OH(18)+CH3O(19)=CH3OH(20)+CH2O(15) 1.156e+13 0.000 0.000 - -! Reaction index: Chemkin #315; RMG #945 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH3OH(20); CH3O(19), CH2O(15); -! Average of [Average of [O_rad/NonDeC;O_Csrad]] -! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 6 -CH3O(19)+CH3O(19)=CH3OH(20)+CH2O(15) 1.446e+14 0.000 0.000 - -! Reaction index: Chemkin #316; RMG #946 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH3OH(20); CH2OH(18), CH2O(15); -! Exact match found for rate rule [C_rad/H2/O;O_Csrad] -! Multiplied by reaction path degeneracy 2 -CH2OH(18)+CH2OH(18)=CH3OH(20)+CH2O(15) 9.640e+12 0.000 0.000 - -! Reaction index: Chemkin #317; RMG #951 -! Template reaction: Disproportionation -! Flux pairs: C2H(21), C2H2(22); CH3O(19), CH2O(15); -! Average of [Ct_rad/Ct;Cmethyl_Csrad] -! Estimated using template [Ct_rad/Ct;Cmethyl_Rrad] for rate rule [Ct_rad/Ct;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H(21)=C2H2(22)+CH2O(15) 1.083e+13 0.000 0.000 - -! Reaction index: Chemkin #318; RMG #952 -! Template reaction: Disproportionation -! Flux pairs: C2H(21), C2H2(22); CH2OH(18), CH2O(15); -! Matched reaction 1 C2H + CH3O <=> C2H2 + CH2O in Disproportionation/training -CH2OH(18)+C2H(21)=C2H2(22)+CH2O(15) 3.610e+13 0.000 0.000 - -! Reaction index: Chemkin #319; RMG #976 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), CH2CO(25); CH3O(19), CH2O(15); -! Average of [Cd_pri_rad;Cmethyl_Csrad] -! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+HCCO(23)=CH2CO(25)+CH2O(15) 4.560e+14 -0.700 0.000 - -! Reaction index: Chemkin #320; RMG #977 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), CH2CO(25); CH2OH(18), CH2O(15); -! Exact match found for rate rule [Cd_pri_rad;O_Csrad] -CH2OH(18)+HCCO(23)=CH2CO(25)+CH2O(15) 3.010e+13 0.000 0.000 - -! Reaction index: Chemkin #321; RMG #986 -! Template reaction: Disproportionation -! Flux pairs: C2H3(24), C2H4(26); CH3O(19), CH2O(15); -! Average of [Cd_pri_rad;Cmethyl_Csrad] -! Estimated using template [Cd_pri_rad;Cmethyl_Rrad] for rate rule [Cd_pri_rad;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H3(24)=C2H4(26)+CH2O(15) 4.560e+14 -0.700 0.000 - -! Reaction index: Chemkin #322; RMG #987 -! Template reaction: Disproportionation -! Flux pairs: C2H3(24), C2H4(26); CH2OH(18), CH2O(15); -! Exact match found for rate rule [Cd_pri_rad;O_Csrad] -CH2OH(18)+C2H3(24)=C2H4(26)+CH2O(15) 3.010e+13 0.000 0.000 - -! Reaction index: Chemkin #323; RMG #1000 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), HCCOH(30); CH3O(19), CH2O(15); -! Average of [Average of [Average of [O_pri_rad;Cmethyl_Csrad + O_pri_rad;Cmethyl_Nrad] + Average of [O_pri_rad;Cmethyl_Csrad] + Average of -! [O_pri_rad;Cmethyl_Nrad]] + Average of [Average of [Average of [O_rad/NonDeC;O_Csrad]] + Average of [Average of [O_rad/NonDeO;O_Csrad + -! O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of -! [O_rad/NonDeN;O_Orad]] + Average of [Average of [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of -! [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of -! [O_rad/NonDeO;O_Nrad]] + Average of [Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of -! [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad] + Average of [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]]] -! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+HCCO(23)=HCCOH(30)+CH2O(15) 1.470e+09 1.397 -0.831 - -! Reaction index: Chemkin #324; RMG #1002 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), HCCOH(30); CH2OH(18), CH2O(15); -! Average of [O_rad/NonDeC;O_Csrad + O_rad/NonDeO;O_Csrad] -! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] -CH2OH(18)+HCCO(23)=HCCOH(30)+CH2O(15) 1.708e+13 0.000 0.000 - -! Reaction index: Chemkin #325; RMG #1031 -! Template reaction: Disproportionation -! Flux pairs: CH2CHO(31), CH3CHO(32); CH3O(19), CH2O(15); -! Average of [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] -! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+CH2CHO(31)=CH3CHO(32)+CH2O(15) 3.451e+13 -0.233 -0.043 - -! Reaction index: Chemkin #326; RMG #1033 -! Template reaction: Disproportionation -! Flux pairs: CH2CHO(31), CH3CHO(32); CH2OH(18), CH2O(15); -! Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad] -! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] -CH2OH(18)+CH2CHO(31)=CH3CHO(32)+CH2O(15) 5.946e+12 0.000 0.000 - -! Reaction index: Chemkin #327; RMG #1045 -! Template reaction: Disproportionation -! Flux pairs: C2H5(27), ethane(1); CH3O(19), CH2O(15); -! Average of [C_rad/H2/Cs;Cmethyl_Csrad] -! Estimated using template [C_rad/H2/Cs;Cmethyl_Rrad] for rate rule [C_rad/H2/Cs;Cmethyl_Orad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H5(27)=ethane(1)+CH2O(15) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #328; RMG #1046 -! Template reaction: Disproportionation -! Flux pairs: C2H5(27), ethane(1); CH2OH(18), CH2O(15); -! Exact match found for rate rule [C_rad/H2/Cs;O_Csrad] -CH2OH(18)+C2H5(27)=ethane(1)+CH2O(15) 2.410e+12 0.000 0.000 - -! Reaction index: Chemkin #329; RMG #1189 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH2OH(18); CH3O(19), CH3OH(20); -! Average of [C/H3/Cs;O_rad/NonDeC + Average of [Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of -! [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of -! [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] + Average of [Average of -! [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]]] -! Estimated using template [C_pri;O_rad/NonDeC] for rate rule [C/H3/O;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -32.47 kJ/mol, dGrxn(298 K) = -32.95 kJ/mol -CH3O(19)+CH3OH(20)=CH2OH(18)+CH3OH(20) 2.393e+03 2.663 3.538 - -! Reaction index: Chemkin #330; RMG #1194 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH2OH(18); C2H(21), C2H2(22); -! Average of [C/H3/Cs;Ct_rad] -! Estimated using template [C_pri;Ct_rad] for rate rule [C/H3/O;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -151.42 kJ/mol, dGrxn(298 K) = -148.19 kJ/mol -CH3OH(20)+C2H(21)=CH2OH(18)+C2H2(22) 1.806e+12 0.000 0.000 - -! Reaction index: Chemkin #331; RMG #1204 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH3OH(20); C2H3(24), C2H2(22); -! Average of [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/O;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -CH2OH(18)+C2H3(24)=CH3OH(20)+C2H2(22) 2.277e+06 1.870 -1.110 - -! Reaction index: Chemkin #332; RMG #1213 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH2OH(18); HCCO(23), CH2CO(25); -! Average of [C/H3/Cs;Cd_Cdd_rad/H + C/H3/S;Cd_Cdd_rad/H + Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H + C/H3/Cd;Cd_Cdd_rad/H + -! C/H3/CS;Cd_Cdd_rad/H]] -! Estimated using template [C_pri;Cd_Cdd_rad/H] for rate rule [C/H3/O;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -61.46 kJ/mol, dGrxn(298 K) = -59.13 kJ/mol -CH3OH(20)+HCCO(23)=CH2OH(18)+CH2CO(25) 1.431e-02 4.340 14.033 - -! Reaction index: Chemkin #333; RMG #1216 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH2OH(18); C2H3(24), C2H4(26); -! Average of [C/H3/Cs;Cd_Cd\H2_pri_rad] -! Estimated using template [C_pri;Cd_Cd\H2_pri_rad] for rate rule [C/H3/O;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -61.46 kJ/mol, dGrxn(298 K) = -57.41 kJ/mol -CH3OH(20)+C2H3(24)=CH2OH(18)+C2H4(26) 5.400e-04 4.550 3.500 - -! Reaction index: Chemkin #334; RMG #1217 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH3OH(20); C2H5(27), C2H4(26); -! Exact match found for rate rule [C_rad/H2/O;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -CH2OH(18)+C2H5(27)=CH3OH(20)+C2H4(26) 8.670e+12 0.000 0.000 - -! Reaction index: Chemkin #335; RMG #1224 -! Template reaction: H_Abstraction -! Flux pairs: CH2OH(18), CH3OH(20); HCCOH(30), HCCO(23); -! Average of [O/H/OneDe;C_rad/H2/Ct] -! Estimated using template [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -71.46 kJ/mol, dGrxn(298 K) = -70.53 kJ/mol -CH2OH(18)+HCCOH(30)=CH3OH(20)+HCCO(23) 6.500e-03 4.245 7.200 - -! Reaction index: Chemkin #336; RMG #1225 -! Template reaction: Disproportionation -! Flux pairs: CH2OH(18), CH3OH(20); CH2CHO(31), CH2CO(25); -! Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + -! C_rad/H2/Cd;Cdpri_Csrad]] -! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] -CH2OH(18)+CH2CHO(31)=CH3OH(20)+CH2CO(25) 2.851e+11 0.000 6.000 - -! Reaction index: Chemkin #337; RMG #1241 -! Template reaction: H_Abstraction -! Flux pairs: CH2OH(18), CH3OH(20); CH3CHO(32), CH2CHO(31); -! Average of [Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Ct;C_rad/H2/Ct + C/H3/Ct;C_rad/H2/Cb + C/H3/Ct;C_rad/H2/S + C/H3/Ct;C_rad/H2/Cd + -! C/H3/Ct;C_rad/H2/CS] + Average of [C/H3/Cb;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Cb + C/H3/Cb;C_rad/H2/S + C/H3/Cb;C_rad/H2/Cd + -! C/H3/Cb;C_rad/H2/CS] + Average of [Average of [Average of [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]] + Average of [Average of -! [C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]] + C/H3/Cd;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Ct + C/H3/Cd;C_rad/H2/Cb + C/H3/Cd;C_rad/H2/S + C/H3/Cd;C_rad/H2/Cd -! + C/H3/Cd;C_rad/H2/CS] + Average of [C/H3/CS;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Cb + C/H3/CS;C_rad/H2/S + C/H3/CS;C_rad/H2/Cd + -! C/H3/CS;C_rad/H2/CS] + Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Cs + Average of [Average of -! [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]] + Average of [C/H3/Ct;C_rad/H2/Ct + C/H3/Cb;C_rad/H2/Ct + -! C/H3/Cd;C_rad/H2/Ct + C/H3/CS;C_rad/H2/Ct] + Average of [C/H3/Ct;C_rad/H2/Cb + C/H3/Cb;C_rad/H2/Cb + C/H3/Cd;C_rad/H2/Cb + C/H3/CS;C_rad/H2/Cb] + -! Average of [C/H3/Ct;C_rad/H2/S + C/H3/Cb;C_rad/H2/S + C/H3/Cd;C_rad/H2/S + C/H3/CS;C_rad/H2/S] + Average of [C/H3/Ct;C_rad/H2/Cd + C/H3/Cb;C_rad/H2/Cd -! + C/H3/Cd;C_rad/H2/Cd + C/H3/CS;C_rad/H2/Cd] + Average of [C/H3/Ct;C_rad/H2/CS + C/H3/Cb;C_rad/H2/CS + C/H3/Cd;C_rad/H2/CS + C/H3/CS;C_rad/H2/CS]] -! Estimated using template [C/H3/OneDe;C_pri_rad] for rate rule [C/H3/CO;C_rad/H2/O] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -32.81 kJ/mol, dGrxn(298 K) = -28.01 kJ/mol -CH2OH(18)+CH3CHO(32)=CH3OH(20)+CH2CHO(31) 2.864e-03 4.362 11.320 - -! Reaction index: Chemkin #338; RMG #1245 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH2OH(18); C2H5(27), ethane(1); -! Average of [C/H3/Cs;C_rad/H2/Cs + C/H3/S;C_rad/H2/Cs + Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + -! C/H3/CS;C_rad/H2/Cs + Average of [Average of [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]] + Average of [Average -! of [C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O] + Average of [Average of [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]]] -! Estimated using template [C_pri;C_rad/H2/Cs] for rate rule [C/H3/O;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -19.20 kJ/mol, dGrxn(298 K) = -14.35 kJ/mol -CH3OH(20)+C2H5(27)=ethane(1)+CH2OH(18) 3.983e-04 4.542 6.707 - -! Reaction index: Chemkin #339; RMG #1253 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH3O(19); C2H(21), C2H2(22); -! Estimated using template [O/H/NonDeC;Ct_rad] for rate rule [O/H/NonDeC;Ct_rad/Ct] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -118.95 kJ/mol, dGrxn(298 K) = -115.24 kJ/mol -CH3OH(20)+C2H(21)=CH3O(19)+C2H2(22) 1.210e+12 0.000 0.000 - -! Reaction index: Chemkin #340; RMG #1265 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH3OH(20); C2H3(24), C2H2(22); -! Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] -! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/NonDeC;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -CH3O(19)+C2H3(24)=CH3OH(20)+C2H2(22) 2.800e+04 2.690 -1.610 - -! Reaction index: Chemkin #341; RMG #1275 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH3O(19); HCCO(23), CH2CO(25); -! Average of [O/H/NonDeC;Cd_pri_rad] -! Estimated using template [O/H/NonDeC;Cd_rad] for rate rule [O/H/NonDeC;Cd_Cdd_rad/H] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -29.00 kJ/mol, dGrxn(298 K) = -26.18 kJ/mol -CH3OH(20)+HCCO(23)=CH3O(19)+CH2CO(25) 1.440e+01 3.100 6.940 - -! Reaction index: Chemkin #342; RMG #1278 -! Template reaction: H_Abstraction -! Flux pairs: CH3OH(20), CH3O(19); C2H3(24), C2H4(26); -! Estimated using template [O/H/NonDeC;Cd_pri_rad] for rate rule [O/H/NonDeC;Cd_Cd\H2_pri_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -29.00 kJ/mol, dGrxn(298 K) = -24.46 kJ/mol -CH3OH(20)+C2H3(24)=CH3O(19)+C2H4(26) 1.440e+01 3.100 6.940 - -! Reaction index: Chemkin #343; RMG #1279 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH3OH(20); C2H5(27), C2H4(26); -! Average of [Average of [O_pri_rad;Cmethyl_Csrad] + Average of [Average of [O_rad/NonDeC;O_Csrad]]] -! Estimated using average of templates [O_rad;Cmethyl_Csrad] + [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -CH3O(19)+C2H5(27)=CH3OH(20)+C2H4(26) 7.230e+13 0.000 0.000 - -! Reaction index: Chemkin #344; RMG #1288 -! Template reaction: H_Abstraction -! Flux pairs: CH3O(19), CH3OH(20); HCCOH(30), HCCO(23); -! Average of [O/H/OneDeC;O_pri_rad] -! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -103.93 kJ/mol, dGrxn(298 K) = -103.48 kJ/mol -CH3O(19)+HCCOH(30)=CH3OH(20)+HCCO(23) 1.200e+06 2.000 -0.250 - -! Reaction index: Chemkin #345; RMG #1289 -! Template reaction: Disproportionation -! Flux pairs: CH3O(19), CH3OH(20); CH2CHO(31), CH2CO(25); -! Average of [Average of [O_rad/NonDeC;O_Csrad]] -! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] -CH3O(19)+CH2CHO(31)=CH3OH(20)+CH2CO(25) 2.410e+13 0.000 0.000 - -! Reaction index: Chemkin #346; RMG #1307 -! Template reaction: H_Abstraction -! Flux pairs: CH3O(19), CH3OH(20); CH3CHO(32), CH2CHO(31); -! Average of [Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of [C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2] + Average of -! [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]] + Average of [Average of [C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 + -! C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2]]] -! Estimated using template [C/H3/OneDe;O_rad/NonDeC] for rate rule [C/H3/CO;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -65.28 kJ/mol, dGrxn(298 K) = -60.95 kJ/mol -CH3O(19)+CH3CHO(32)=CH3OH(20)+CH2CHO(31) 7.902e-01 3.820 1.630 - -! Reaction index: Chemkin #347; RMG #1311 -! Template reaction: H_Abstraction -! Flux pairs: CH3O(19), CH3OH(20); ethane(1), C2H5(27); -! Average of [C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2] -! Estimated using an average for rate rule [C/H3/Cs\H3;O_rad/NonDeC] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -13.26 kJ/mol, dGrxn(298 K) = -18.60 kJ/mol -ethane(1)+CH3O(19)=CH3OH(20)+C2H5(27) 3.042e-02 4.520 2.340 - -! Reaction index: Chemkin #348; RMG #1359 -! Template reaction: Disproportionation -! Flux pairs: C2H(21), C2H2(22); C2H3(24), C2H2(22); -! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad -! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of -! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of -! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of -! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] -! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of -! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of -! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of -! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + -! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + -! H_rad;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H(21)+C2H3(24)=C2H2(22)+C2H2(22) 1.803e+07 1.809 -1.075 - -! Reaction index: Chemkin #349; RMG #1369 -! Template reaction: H_Abstraction -! Flux pairs: C2H(21), C2H2(22); CH2CO(25), HCCO(23); -! Average of [Cd_Cdd/H2;H_rad + Average of [Average of [Average of [Average of [Average of [Cd_Cdd/H2;O_rad/Cd\H_Cd\H2]]]]] + Average of -! [Cd_Cdd/H2;Cd_pri_rad + Average of [Cd_Cdd/H2;Cd_rad/NonDeC + Cd_Cdd/H2;Cd_rad/NonDeS + Average of [Cd_Cdd/H2;Cd_rad/Ct + Cd_Cdd/H2;Cd_rad/Cd + -! Cd_Cdd/H2;Cd_rad/CS]] + Average of [Cd_Cdd/H2;Cd_Cdd_rad/H]] + Cd_Cdd/H2;Cb_rad + Average of [Cd_Cdd/H2;CS_pri_rad + Average of [Average of -! [Cd_Cdd/H2;CS_rad/Cs + Cd_Cdd/H2;CS_rad/S] + Average of [Cd_Cdd/H2;CS_rad/Ct + Cd_Cdd/H2;CS_rad/Cd]]] + Average of [Cd_Cdd/H2;C_methyl + Average of -! [Cd_Cdd/H2;C_rad/H2/Cs + Cd_Cdd/H2;C_rad/H2/Ct + Cd_Cdd/H2;C_rad/H2/Cb + Cd_Cdd/H2;C_rad/H2/S + Cd_Cdd/H2;C_rad/H2/Cd + Cd_Cdd/H2;C_rad/H2/CS] + -! Average of [Cd_Cdd/H2;C_rad/H/NonDeC + Average of [Cd_Cdd/H2;C_rad/H/CsS] + Average of [Average of [Cd_Cdd/H2;C_rad/H/CtCs + Cd_Cdd/H2;C_rad/H/CbCs + -! Cd_Cdd/H2;C_rad/H/CdCs + Cd_Cdd/H2;C_rad/H/CSCs] + Average of [Cd_Cdd/H2;C_rad/H/CtS + Cd_Cdd/H2;C_rad/H/CbS + Cd_Cdd/H2;C_rad/H/CdS + -! Cd_Cdd/H2;C_rad/H/CSS]] + Average of [Cd_Cdd/H2;C_rad/H/CtCt + Cd_Cdd/H2;C_rad/H/CdCd]] + Average of [Average of [Cd_Cdd/H2;C_rad/Cs3 + Average of -! [Cd_Cdd/H2;C_rad/Cs2S]] + Average of [Average of [Cd_Cdd/H2;C_rad/CtCs2 + Cd_Cdd/H2;C_rad/CbCs2 + Cd_Cdd/H2;C_rad/CdCs2 + Cd_Cdd/H2;C_rad/CSCs2] + -! Average of [Cd_Cdd/H2;C_rad/CtCsS + Cd_Cdd/H2;C_rad/CbCsS + Cd_Cdd/H2;C_rad/CdCsS + Cd_Cdd/H2;C_rad/CSCsS]] + Average of [Average of -! [Cd_Cdd/H2;C_rad/CtCtCs + Cd_Cdd/H2;C_rad/CdCdCs]]]]] -! Estimated using template [Cd_Cdd/H2;Y_rad] for rate rule [Cd_Cdd/H2;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 2 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -89.96 kJ/mol, dGrxn(298 K) = -89.06 kJ/mol -C2H(21)+CH2CO(25)=C2H2(22)+HCCO(23) 9.074e-02 4.343 7.451 - -! Reaction index: Chemkin #350; RMG #1372 -! Template reaction: H_Abstraction -! Flux pairs: C2H(21), C2H2(22); C2H4(26), C2H3(24); -! Average of [Average of [Average of [Cd/H/NonDeC;Ct_rad]] + Average of [Average of [Cd/H2/NonDeN;H_rad + Average of [Cd/H2/NonDeN;O_pri_rad] + Average -! of [Cd/H2/NonDeN;C_methyl] + Average of [Average of [Cd/H2/NonDeN;NH2_rad]]] + Cd_pri;H_rad + Average of [Cd_pri;O2b] + Average of [Average of -! [Cd/H2/NonDeN;O_pri_rad] + Cd_pri;O_pri_rad] + Average of [Cd_pri;Cd_pri_rad + Average of [Cd_pri;Cd_rad/NonDeC + Cd_pri;Cd_rad/NonDeS + Average of -! [Cd_pri;Cd_rad/Ct + Cd_pri;Cd_rad/Cd + Cd_pri;Cd_rad/CS]] + Average of [Cd_pri;Cd_Cdd_rad/H]] + Cd_pri;Cb_rad + Average of [Cd_pri;CS_pri_rad + -! Average of [Average of [Cd_pri;CS_rad/Cs + Cd_pri;CS_rad/S] + Average of [Cd_pri;CS_rad/Ct + Cd_pri;CS_rad/Cd]]] + Average of [Average of -! [Cd/H2/NonDeN;C_methyl] + Cd_pri;C_methyl + Average of [Cd_pri;C_rad/H2/Cs + Cd_pri;C_rad/H2/Ct + Cd_pri;C_rad/H2/Cb + Cd_pri;C_rad/H2/S + -! Cd_pri;C_rad/H2/Cd + Cd_pri;C_rad/H2/CS] + Average of [Cd_pri;C_rad/H/NonDeC + Average of [Cd_pri;C_rad/H/CsS] + Average of [Average of -! [Cd_pri;C_rad/H/CtCs + Cd_pri;C_rad/H/CbCs + Cd_pri;C_rad/H/CdCs + Cd_pri;C_rad/H/CSCs] + Average of [Cd_pri;C_rad/H/CtS + Cd_pri;C_rad/H/CbS + -! Cd_pri;C_rad/H/CdS + Cd_pri;C_rad/H/CSS]] + Average of [Cd_pri;C_rad/H/CtCt + Cd_pri;C_rad/H/CdCd]] + Average of [Average of [Cd_pri;C_rad/Cs3 + -! Average of [Cd_pri;C_rad/Cs2S]] + Average of [Average of [Cd_pri;C_rad/CtCs2 + Cd_pri;C_rad/CbCs2 + Cd_pri;C_rad/CdCs2 + Cd_pri;C_rad/CSCs2] + Average -! of [Cd_pri;C_rad/CtCsS + Cd_pri;C_rad/CbCsS + Cd_pri;C_rad/CdCsS + Cd_pri;C_rad/CSCsS]] + Average of [Average of [Cd_pri;C_rad/CtCtCs + -! Cd_pri;C_rad/CdCdCs]]]] + Average of [Average of [Average of [Cd/H2/NonDeN;NH2_rad]] + Average of [Average of [Cd/H2/NonDeN;NH2_rad] + Average of -! [Cd/H2/NonDeN;NH2_rad]]]]] -! Estimated using average of templates [Cd_H;Ct_rad] + [Cd_pri;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -89.96 kJ/mol, dGrxn(298 K) = -90.78 kJ/mol -C2H(21)+C2H4(26)=C2H2(22)+C2H3(24) 1.943e+08 1.441 7.541 - -! Reaction index: Chemkin #351; RMG #1373 -! Template reaction: Disproportionation -! Flux pairs: C2H(21), C2H2(22); C2H5(27), C2H4(26); -! Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H(21)+C2H5(27)=C2H2(22)+C2H4(26) 1.083e+13 0.000 0.000 - -! Reaction index: Chemkin #352; RMG #1382 -! Template reaction: H_Abstraction -! Flux pairs: C2H(21), C2H2(22); HCCOH(30), HCCO(23); -! Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]] -! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Ct_rad/Ct] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -222.88 kJ/mol, dGrxn(298 K) = -218.72 kJ/mol -C2H(21)+HCCOH(30)=C2H2(22)+HCCO(23) 3.839e+06 1.828 4.160 - -! Reaction index: Chemkin #353; RMG #1383 -! Template reaction: Disproportionation -! Flux pairs: C2H(21), C2H2(22); CH2CHO(31), CH2CO(25); -! Average of [Average of [Ct_rad/Ct;O_Csrad from training reaction 1] + Average of [Ct_rad/Ct;Cmethyl_Csrad] + Average of [Average of -! [Ct_rad/Ct;C/H2/Nd_Csrad]] + Average of [Average of [Ct_rad/Ct;C/H/NdNd_Csrad]]] -! Estimated using template [Ct_rad/Ct;XH_s_Rrad] for rate rule [Ct_rad/Ct;Cdpri_Orad] -C2H(21)+CH2CHO(31)=C2H2(22)+CH2CO(25) 8.297e+12 0.000 0.000 - -! Reaction index: Chemkin #354; RMG #1400 -! Template reaction: H_Abstraction -! Flux pairs: C2H(21), C2H2(22); CH3CHO(32), CH2CHO(31); -! Average of [Average of [C/H3/CO;O_pri_rad]] -! Estimated using template [C/H3/CO;Y_rad] for rate rule [C/H3/CO;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -184.23 kJ/mol, dGrxn(298 K) = -176.19 kJ/mol -C2H(21)+CH3CHO(32)=C2H2(22)+CH2CHO(31) 1.551e+06 2.200 1.000 - -! Reaction index: Chemkin #355; RMG #1404 -! Template reaction: H_Abstraction -! Flux pairs: C2H(21), C2H2(22); ethane(1), C2H5(27); -! Estimated using template [C/H3/Cs;Ct_rad] for rate rule [C/H3/Cs\H3;Ct_rad/Ct] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -132.21 kJ/mol, dGrxn(298 K) = -133.84 kJ/mol -ethane(1)+C2H(21)=C2H2(22)+C2H5(27) 3.612e+12 0.000 0.000 - -! Reaction index: Chemkin #356; RMG #1419 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), CH2CO(25); C2H3(24), C2H2(22); -! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad -! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of -! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of -! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of -! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] -! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of -! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of -! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of -! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + -! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + -! H_rad;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -HCCO(23)+C2H3(24)=C2H2(22)+CH2CO(25) 1.803e+07 1.809 -1.075 - -! Reaction index: Chemkin #357; RMG #1423 -! Template reaction: Disproportionation -! Flux pairs: C2H3(24), C2H4(26); C2H3(24), C2H2(22); -! Average of [Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_pri_rad;Cds/H2_d_N3rad -! + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of -! [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]]]] + Average of -! [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + Average of -! [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N3rad + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] -! + Average of [NH2_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + Average of [Average of -! [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]]] + Average of [H_rad;Cds/H2_d_N3rad + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]]] + Average of -! [H_rad;Cds/H2_d_N3rad + Average of [O_pri_rad;Cds/H2_d_N3rad + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [NH2_rad;Cds/H2_d_N3rad]] + H_rad;Cds/H2_d_N3rad] + Average of [Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of -! [Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of -! [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [Average of [Average of [Average of -! [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]]] + -! Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [O_pri_rad;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O] + Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + Average -! of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]]] + Average of [H_rad;Cds/H2_d_N5ddrad/O] + Average of [H_rad;Cds/H2_d_N5ddrad/O + Average of -! [O_pri_rad;Cds/H2_d_N5ddrad/O] + Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of [Average of [NH2_rad;Cds/H2_d_N5ddrad/O]] + -! H_rad;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 4 -C2H3(24)+C2H3(24)=C2H2(22)+C2H4(26) 3.605e+07 1.809 -1.075 - -! Reaction index: Chemkin #358; RMG #1431 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), HCCOH(30); C2H3(24), C2H2(22); -! Average of [Average of [O_rad/NonDeO;Cds/H2_d_N3rad] + Average of [O_rad/NonDeO;Cds/H2_d_N3rad]] -! Estimated using template [O_sec_rad;Cds/H2_d_Rrad] for rate rule [O_rad/OneDe;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -HCCO(23)+C2H3(24)=C2H2(22)+HCCOH(30) 2.800e+04 2.690 -1.610 - -! Reaction index: Chemkin #359; RMG #1447 -! Template reaction: Disproportionation -! Flux pairs: CH2CHO(31), CH3CHO(32); C2H3(24), C2H2(22); -! Average of [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/CO;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+CH2CHO(31)=C2H2(22)+CH3CHO(32) 2.277e+06 1.870 -1.110 - -! Reaction index: Chemkin #360; RMG #1453 -! Template reaction: Disproportionation -! Flux pairs: C2H5(27), ethane(1); C2H3(24), C2H2(22); -! Average of [Average of [C_methyl;Cds/H2_d_N3rad + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]]] + Average of [C_methyl;Cds/H2_d_N3rad] + -! Average of [Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O]] + Average of [Average of [C_methyl;Cds/H2_d_N5ddrad/O] + Average of -! [C_methyl;Cds/H2_d_N5ddrad/O]]]] -! Estimated using template [Cs_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] -! Multiplied by reaction path degeneracy 2 -C2H3(24)+C2H5(27)=ethane(1)+C2H2(22) 2.277e+06 1.870 -1.110 - -! Reaction index: Chemkin #361; RMG #1503 -! Template reaction: H_Abstraction -! Flux pairs: HCCOH(30), HCCO(23); HCCO(23), CH2CO(25); -! Average of [O/H/OneDeC;H_rad + Average of [O/H/OneDeC;O_pri_rad] + Average of [O/H/OneDeC;C_methyl] + Average of [Average of [O/H/OneDeC;NH2_rad]]] -! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;Cd_Cdd_rad/H] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -132.93 kJ/mol, dGrxn(298 K) = -129.66 kJ/mol -HCCO(23)+HCCOH(30)=HCCO(23)+CH2CO(25) 3.839e+06 1.828 4.160 - -! Reaction index: Chemkin #362; RMG #1510 -! Template reaction: H_Abstraction -! Flux pairs: HCCO(23), CH2CO(25); C2H4(26), C2H3(24); -! Estimated using template [Cd_pri;Cd_Cdd_rad/H] for rate rule [Cd/H2/NonDeC;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 4 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = 0.00 kJ/mol, dGrxn(298 K) = -1.72 kJ/mol -HCCO(23)+C2H4(26)=C2H3(24)+CH2CO(25) 1.052e-01 4.340 20.900 - -! Reaction index: Chemkin #363; RMG #1516 -! Template reaction: H_Abstraction -! Flux pairs: HCCOH(30), HCCO(23); C2H3(24), C2H4(26); -! Average of [O/H/NonDeC;Cd_pri_rad + Average of [H2O2;Cd_pri_rad + Average of [Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad] + Average of -! [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad]]] + Average of [Average of [Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad] + Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad]] + -! Average of [Average of [H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad]]]] -! Estimated using template [O_sec;Cd_pri_rad] for rate rule [O/H/OneDeC;Cd_Cd\H2_pri_rad] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -132.93 kJ/mol, dGrxn(298 K) = -127.94 kJ/mol -C2H3(24)+HCCOH(30)=HCCO(23)+C2H4(26) 2.433e+00 3.380 -2.673 - -! Reaction index: Chemkin #364; RMG #1518 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), CH2CO(25); C2H5(27), C2H4(26); -! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -HCCO(23)+C2H5(27)=CH2CO(25)+C2H4(26) 4.560e+14 -0.700 0.000 - -! Reaction index: Chemkin #365; RMG #1524 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), HCCOH(30); C2H5(27), C2H4(26); -! Average of [O_pri_rad;Cmethyl_Csrad] -! Estimated using template [O_rad;Cmethyl_Csrad] for rate rule [O_rad/OneDe;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -HCCO(23)+C2H5(27)=C2H4(26)+HCCOH(30) 7.230e+13 0.000 0.000 - -! Reaction index: Chemkin #366; RMG #1556 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), CH2CO(25); CH2CHO(31), CH2CO(25); -! Average of [Cd_pri_rad;Cdpri_Csrad] -! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] -HCCO(23)+CH2CHO(31)=CH2CO(25)+CH2CO(25) 2.410e+12 0.000 6.000 - -! Reaction index: Chemkin #367; RMG #1578 -! Template reaction: Disproportionation -! Flux pairs: HCCO(23), HCCOH(30); CH2CHO(31), CH2CO(25); -! Average of [Average of [Average of [O_pri_rad;Cdpri_Csrad] + Average of [O_pri_rad;Cdpri_Csrad]] + Average of [Average of [Average of -! [O_rad/NonDeC;O_Csrad]] + Average of [Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]]] + Average of [Average of [O_rad/NonDeN;O_Orad]] + Average of [Average of -! [O_rad/NonDeC;O_Csrad] + Average of [O_rad/NonDeO;O_Csrad + O_rad/NonDeO;O_Nrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeC;O_Csrad -! + O_rad/NonDeO;O_Csrad] + Average of [O_rad/NonDeN;O_Orad] + Average of [O_rad/NonDeO;O_Nrad]] + Average of [Average of [Average of [Average of -! [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad]]] + Average of [Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + -! O_rad/NonDeO;N3s/H2_s_Nrad]] + Average of [Average of [O_rad/NonDeO;N3s/H2_s_Orad + O_rad/NonDeO;N3s/H2_s_Nrad] + Average of -! [O_rad/NonDeO;N3s/H2_s_Orad] + Average of [O_rad/NonDeO;N3s/H2_s_Nrad]]]]]] -! Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] -HCCO(23)+CH2CHO(31)=CH2CO(25)+HCCOH(30) 1.247e+10 0.897 2.467 - -! Reaction index: Chemkin #368; RMG #1603 -! Template reaction: H_Abstraction -! Flux pairs: HCCO(23), CH2CO(25); CH3CHO(32), CH2CHO(31); -! Average of [C/H3/Ct;Cd_Cdd_rad/H + C/H3/Cb;Cd_Cdd_rad/H + C/H3/Cd;Cd_Cdd_rad/H + C/H3/CS;Cd_Cdd_rad/H] -! Estimated using template [C/H3/OneDe;Cd_Cdd_rad/H] for rate rule [C/H3/CO;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -94.28 kJ/mol, dGrxn(298 K) = -87.13 kJ/mol -HCCO(23)+CH3CHO(32)=CH2CO(25)+CH2CHO(31) 6.191e-03 4.340 12.100 - -! Reaction index: Chemkin #369; RMG #1615 -! Template reaction: H_Abstraction -! Flux pairs: HCCOH(30), HCCO(23); CH2CHO(31), CH3CHO(32); -! Average of [O/H/OneDe;C_rad/H2/Ct] -! Estimated using template [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/CO] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -38.65 kJ/mol, dGrxn(298 K) = -42.53 kJ/mol -HCCOH(30)+CH2CHO(31)=HCCO(23)+CH3CHO(32) 6.500e-03 4.245 7.200 - -! Reaction index: Chemkin #370; RMG #1631 -! Template reaction: H_Abstraction -! Flux pairs: HCCO(23), CH2CO(25); ethane(1), C2H5(27); -! Estimated using template [C/H3/Cs;Cd_Cdd_rad/H] for rate rule [C/H3/Cs\H3;Cd_Cdd_rad/H] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -44.78 kJ/mol -ethane(1)+HCCO(23)=CH2CO(25)+C2H5(27) 9.900e-02 4.340 17.000 - -! Reaction index: Chemkin #371; RMG #1633 -! Template reaction: H_Abstraction -! Flux pairs: HCCOH(30), HCCO(23); C2H5(27), ethane(1); -! Average of [Average of [O/H/NonDeC;C_rad/H2/Cs + Average of [H2O2;C_rad/H2/Cs + ROOH_pri;C_rad/H2/Cs + ROOH_sec;C_rad/H2/Cs + Average of -! [H2O2;C_rad/H2/Cs\Cs2\O] + Average of [H2O2;C_rad/H2/Cs\H\Cs\Cs|O] + Average of [H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308] + Average of -! [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O] + Average of [H2O2;C_rad/H2/Cs\H2\Cs|Cs#O]] + Average of [Average of [H2O2;C_rad/H2/Cs\Cs2\O]] + Average of [Average of -! [H2O2;C_rad/H2/Cs\H\Cs\Cs|O]] + Average of [Average of [H2O2;C_rad/H2/Cs\H\Cs|Cs\O from training reaction 308]] + Average of [Average of -! [H2O2;C_rad/H2/Cs\H2\Cs|Cs|O]] + Average of [Average of [H2O2;C_rad/H2/Cs\H2\Cs|Cs#O]]] + Average of [O/H/OneDe;C_rad/H2/Ct]] -! Estimated using average of templates [O_sec;C_rad/H2/Cs] + [O/H/OneDe;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/Cs\H3] -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -90.67 kJ/mol, dGrxn(298 K) = -84.88 kJ/mol -C2H5(27)+HCCOH(30)=ethane(1)+HCCO(23) 5.784e-02 3.835 4.561 - -! Reaction index: Chemkin #372; RMG #1644 -! Template reaction: Disproportionation -! Flux pairs: C2H3(24), C2H4(26); C2H5(27), C2H4(26); -! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H3(24)+C2H5(27)=C2H4(26)+C2H4(26) 4.560e+14 -0.700 0.000 - -! Reaction index: Chemkin #373; RMG #1653 -! Template reaction: Disproportionation -! Flux pairs: C2H3(24), C2H4(26); CH2CHO(31), CH2CO(25); -! Average of [Cd_pri_rad;Cdpri_Csrad] -! Estimated using template [Cd_pri_rad;Cdpri_Rrad] for rate rule [Cd_pri_rad;Cdpri_Orad] -C2H3(24)+CH2CHO(31)=CH2CO(25)+C2H4(26) 2.410e+12 0.000 6.000 - -! Reaction index: Chemkin #374; RMG #1671 -! Template reaction: H_Abstraction -! Flux pairs: C2H3(24), C2H4(26); CH3CHO(32), CH2CHO(31); -! Average of [C/H3/Ct;Cd_pri_rad + C/H3/Cb;Cd_pri_rad + C/H3/Cd;Cd_pri_rad + C/H3/CS;Cd_pri_rad] -! Estimated using template [C/H3/OneDe;Cd_pri_rad] for rate rule [C/H3/CO;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -94.28 kJ/mol, dGrxn(298 K) = -85.42 kJ/mol -C2H3(24)+CH3CHO(32)=C2H4(26)+CH2CHO(31) 9.553e-03 4.340 0.300 - -! Reaction index: Chemkin #375; RMG #1675 -! Template reaction: H_Abstraction -! Flux pairs: C2H3(24), C2H4(26); ethane(1), C2H5(27); -! Estimated using template [C/H3/Cs;Cd_Cd\H2_pri_rad] for rate rule [C/H3/Cs\H3;Cd_Cd\H2_pri_rad] -! Multiplied by reaction path degeneracy 6 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -42.26 kJ/mol, dGrxn(298 K) = -43.07 kJ/mol -ethane(1)+C2H3(24)=C2H4(26)+C2H5(27) 1.080e-03 4.550 3.500 - -! Reaction index: Chemkin #376; RMG #1750 -! Template reaction: Disproportionation -! Flux pairs: CH2CHO(31), CH3CHO(32); CH2CHO(31), CH2CO(25); -! Average of [Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of -! [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cd;Cdpri_Csrad] + -! Average of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average -! of [C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of -! [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of -! [C_rad/H2/Cd;Cdpri_Csrad] + Average of [C_rad/H2/Cs;Cdpri_Csrad + C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [C_rad/H2/Cs;O_Csrad] + Average -! of [C_rad/H2/Cd;O_Csrad] + Average of [C_rad/H2/O;O_Csrad] + Average of [C_rad/H2/Cs;O_Csrad + C_rad/H2/Cd;O_Csrad + C_rad/H2/O;O_Csrad]] + Average of -! [Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [C_rad/H2/Cd;Cmethyl_Csrad] + Average of [C_rad/H2/O;Cmethyl_Csrad] + Average of -! [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H2/Nd_Csrad]] -! + Average of [Average of [C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of -! [C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [C_rad/H2/O;C/H2/Nd_Csrad] + Average of [C_rad/H2/Cs;C/H2/Nd_Csrad + -! C_rad/H2/Cd;C/H2/Nd_Csrad + C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of -! [C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of -! [C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [C_rad/H2/O;C/H/NdNd_Csrad] + Average of [C_rad/H2/Cs;C/H/NdNd_Csrad + C_rad/H2/Cd;C/H/NdNd_Csrad + -! C_rad/H2/O;C/H/NdNd_Csrad]]]] -! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Csrad] -! Multiplied by reaction path degeneracy 2 -CH2CHO(31)+CH2CHO(31)=CH2CO(25)+CH3CHO(32) 3.320e+12 -0.047 1.024 - -! Reaction index: Chemkin #377; RMG #1768 -! Template reaction: Disproportionation -! Flux pairs: C2H5(27), ethane(1); CH2CHO(31), CH2CO(25); -! Average of [Average of [C_rad/H2/Cs;Cdpri_Csrad] + Average of [C_rad/H2/Cs;O_Csrad] + Average of [C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of -! [C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [C_rad/H2/Cs;C/H/NdNd_Csrad]]] -! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Csrad] -C2H5(27)+CH2CHO(31)=ethane(1)+CH2CO(25) 2.307e+12 -0.070 1.200 - -! Reaction index: Chemkin #378; RMG #1796 -! Template reaction: Disproportionation -! Flux pairs: CH2CHO(31), CH3CHO(32); C2H5(27), C2H4(26); -! Average of [C_rad/H2/Cs;Cmethyl_Csrad + C_rad/H2/Cd;Cmethyl_Csrad + C_rad/H2/O;Cmethyl_Csrad] -! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/CO;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -C2H5(27)+CH2CHO(31)=C2H4(26)+CH3CHO(32) 3.451e+13 -0.233 -0.043 - -! Reaction index: Chemkin #379; RMG #1803 -! Template reaction: Disproportionation -! Flux pairs: C2H5(27), ethane(1); C2H5(27), C2H4(26); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 6 -C2H5(27)+C2H5(27)=ethane(1)+C2H4(26) 1.380e+14 -0.350 0.000 - -! Reaction index: Chemkin #380; RMG #1825 -! Template reaction: H_Abstraction -! Flux pairs: C2H5(27), ethane(1); CH3CHO(32), CH2CHO(31); -! Average of [C/H3/Ct;C_rad/H2/Cs + C/H3/Cb;C_rad/H2/Cs + C/H3/Cd;C_rad/H2/Cs + C/H3/CS;C_rad/H2/Cs + Average of [Average of -! [C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O + C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O]]] -! Estimated using template [C/H3/OneDe;C_rad/H2/Cs] for rate rule [C/H3/CO;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 3 -! Kinetics were estimated in this direction instead of the reverse because: -! Both directions are estimates, but this direction is exergonic at 298K. -! dHrxn(298 K) = -52.02 kJ/mol, dGrxn(298 K) = -42.35 kJ/mol -C2H5(27)+CH3CHO(32)=ethane(1)+CH2CHO(31) 6.331e-04 4.436 5.225 - -! Reaction index: Chemkin #381; RMG #2030 -! PDep reaction: PDepNetwork #18 -! Flux pairs: O(2), HO2(6); OH(5), HO2(6); -O(2)+OH(5)(+M)=HO2(6)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.716e+00 7.355e-01 -7.699e-02 9.429e-16 / - CHEB/ -2.076e-01 1.001e-01 2.291e-02 1.283e-16 / - CHEB/ -1.568e-15 -3.266e-16 3.419e-17 -4.187e-31 / - CHEB/ 2.076e-01 -1.001e-01 -2.291e-02 -1.283e-16 / - CHEB/ -2.716e+00 -7.355e-01 7.699e-02 -9.429e-16 / - CHEB/ 2.076e-01 -1.001e-01 -2.291e-02 -1.283e-16 / - -! Reaction index: Chemkin #382; RMG #2035 -! PDep reaction: PDepNetwork #54 -! Flux pairs: H(4), H2O2(8); HO2(6), H2O2(8); -H(4)+HO2(6)(+M)=H2O2(8)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.096e+00 2.679e-01 -8.126e-02 3.434e-16 / - CHEB/ -1.278e-01 1.496e-01 -2.574e-02 1.918e-16 / - CHEB/ -1.746e-15 -1.190e-16 3.609e-17 -1.525e-31 / - CHEB/ 1.278e-01 -1.496e-01 2.574e-02 -1.918e-16 / - CHEB/ -3.096e+00 -2.679e-01 8.126e-02 -3.434e-16 / - CHEB/ 1.278e-01 -1.496e-01 2.574e-02 -1.918e-16 / - -! Reaction index: Chemkin #383; RMG #2036 -! PDep reaction: PDepNetwork #55 -! Flux pairs: H(4), CH2(S)(13); CH(9), CH2(S)(13); -H(4)+CH(9)(+M)=CH2(S)(13)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.408e+00 8.920e-01 -5.292e-02 1.143e-15 / - CHEB/ -2.593e-01 4.886e-02 2.353e-02 6.264e-17 / - CHEB/ -1.234e-15 -3.961e-16 2.350e-17 -5.078e-31 / - CHEB/ 2.593e-01 -4.886e-02 -2.353e-02 -6.264e-17 / - CHEB/ -2.408e+00 -8.920e-01 5.292e-02 -1.143e-15 / - CHEB/ 2.593e-01 -4.886e-02 -2.353e-02 -6.264e-17 / - -! Reaction index: Chemkin #384; RMG #2034 -! PDep reaction: PDepNetwork #52 -! Flux pairs: H2(3), CH4(16); CH2(S)(13), CH4(16); -H2(3)+CH2(S)(13)(+M)=CH4(16)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.214e+00 1.890e-01 -6.420e-02 2.423e-16 / - CHEB/ -5.583e-02 1.482e-01 -4.431e-02 1.900e-16 / - CHEB/ -1.795e-15 -8.393e-17 2.851e-17 -1.076e-31 / - CHEB/ 5.583e-02 -1.482e-01 4.431e-02 -1.900e-16 / - CHEB/ -3.214e+00 -1.890e-01 6.420e-02 -2.423e-16 / - CHEB/ 5.583e-02 -1.482e-01 4.431e-02 -1.900e-16 / - -! Reaction index: Chemkin #385; RMG #1994 -! PDep reaction: PDepNetwork #6 -! Flux pairs: CH3O(19), CH2OH(18); -CH3O(19)(+M)=CH2OH(18)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 8.840e-02 2.947e-01 -6.662e-02 3.778e-16 / - CHEB/ 2.782e+00 2.151e-01 -3.007e-02 2.757e-16 / - CHEB/ 3.481e-16 -1.309e-16 2.959e-17 -1.678e-31 / - CHEB/ -2.782e+00 -2.151e-01 3.007e-02 -2.757e-16 / - CHEB/ -8.840e-02 -2.947e-01 6.662e-02 -3.778e-16 / - CHEB/ -2.782e+00 -2.151e-01 3.007e-02 -2.757e-16 / - -! Reaction index: Chemkin #386; RMG #2031 -! PDep reaction: PDepNetwork #21 -! Flux pairs: O(2), CH3O(19); CH3(14), CH3O(19); -O(2)+CH3(14)(+M)=CH3O(19)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.442e+00 8.822e-02 -3.842e-02 1.131e-16 / - CHEB/ -4.861e-02 7.319e-02 -3.074e-02 9.383e-17 / - CHEB/ -1.430e-15 -3.918e-17 1.706e-17 -5.023e-32 / - CHEB/ 4.861e-02 -7.319e-02 3.074e-02 -9.383e-17 / - CHEB/ -3.442e+00 -8.822e-02 3.842e-02 -1.131e-16 / - CHEB/ 4.861e-02 -7.319e-02 3.074e-02 -9.383e-17 / - -! Reaction index: Chemkin #387; RMG #2032 -! PDep reaction: PDepNetwork #28 -! Flux pairs: C2H(21), HCCO(23); O(2), HCCO(23); -C2H(21)+O(2)(+M)=HCCO(23)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.309e+00 2.513e-01 -7.741e-02 3.222e-16 / - CHEB/ -1.178e-01 1.370e-01 -2.323e-02 1.756e-16 / - CHEB/ -1.810e-15 -1.116e-16 3.438e-17 -1.431e-31 / - CHEB/ 1.178e-01 -1.370e-01 2.323e-02 -1.756e-16 / - CHEB/ -3.309e+00 -2.513e-01 7.741e-02 -3.222e-16 / - CHEB/ 1.178e-01 -1.370e-01 2.323e-02 -1.756e-16 / - -! Reaction index: Chemkin #388; RMG #2037 -! PDep reaction: PDepNetwork #60 -! Flux pairs: HCCO(23), CH2CO(25); H(4), CH2CO(25); -HCCO(23)+H(4)(+M)=CH2CO(25)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.398e+00 1.385e-01 -4.492e-02 1.776e-16 / - CHEB/ -8.810e-02 1.175e-01 -3.523e-02 1.506e-16 / - CHEB/ -1.854e-15 -6.152e-17 1.995e-17 -7.887e-32 / - CHEB/ 8.810e-02 -1.175e-01 3.523e-02 -1.506e-16 / - CHEB/ -3.398e+00 -1.385e-01 4.492e-02 -1.776e-16 / - CHEB/ 8.810e-02 -1.175e-01 3.523e-02 -1.506e-16 / - -! Reaction index: Chemkin #389; RMG #2040 -! PDep reaction: PDepNetwork #84 -! Flux pairs: C2H(21), HCCOH(30); OH(5), HCCOH(30); -C2H(21)+OH(5)(+M)=HCCOH(30)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.678e+00 3.272e-01 -8.042e-02 4.194e-16 / - CHEB/ -1.907e-01 2.026e-01 -2.278e-02 2.598e-16 / - CHEB/ -1.462e-15 -1.453e-16 3.572e-17 -1.863e-31 / - CHEB/ 1.907e-01 -2.026e-01 2.278e-02 -2.598e-16 / - CHEB/ -3.678e+00 -3.272e-01 8.042e-02 -4.194e-16 / - CHEB/ 1.907e-01 -2.026e-01 2.278e-02 -2.598e-16 / - -! Reaction index: Chemkin #390; RMG #2038 -! PDep reaction: PDepNetwork #63 -! Flux pairs: HCCO(23), HCCOH(30); H(4), HCCOH(30); -HCCO(23)+H(4)(+M)=HCCOH(30)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.257e+00 1.384e-01 -4.562e-02 1.774e-16 / - CHEB/ -8.938e-02 1.211e-01 -3.789e-02 1.553e-16 / - CHEB/ -1.591e-15 -6.147e-17 2.026e-17 -7.880e-32 / - CHEB/ 8.938e-02 -1.211e-01 3.789e-02 -1.553e-16 / - CHEB/ -3.257e+00 -1.384e-01 4.562e-02 -1.774e-16 / - CHEB/ 8.938e-02 -1.211e-01 3.789e-02 -1.553e-16 / - -! Reaction index: Chemkin #391; RMG #2033 -! PDep reaction: PDepNetwork #36 -! Flux pairs: C2H3(24), CH2CHO(31); O(2), CH2CHO(31); -C2H3(24)+O(2)(+M)=CH2CHO(31)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.480e+00 3.113e-02 -1.481e-02 3.991e-17 / - CHEB/ -1.823e-02 2.878e-02 -1.365e-02 3.690e-17 / - CHEB/ -1.894e-15 -1.383e-17 6.578e-18 -1.772e-32 / - CHEB/ 1.823e-02 -2.878e-02 1.365e-02 -3.690e-17 / - CHEB/ -3.480e+00 -3.113e-02 1.481e-02 -3.991e-17 / - CHEB/ 1.823e-02 -2.878e-02 1.365e-02 -3.690e-17 / - -! Reaction index: Chemkin #392; RMG #2042 -! PDep reaction: PDepNetwork #227 -! Flux pairs: HCO(12), CH3CHO(32); CH3(14), CH3CHO(32); -HCO(12)+CH3(14)(+M)=CH3CHO(32)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.475e+00 1.997e-01 -5.588e-02 2.560e-16 / - CHEB/ -1.339e-01 1.691e-01 -4.226e-02 2.168e-16 / - CHEB/ -1.868e-15 -8.870e-17 2.481e-17 -1.137e-31 / - CHEB/ 1.339e-01 -1.691e-01 4.226e-02 -2.168e-16 / - CHEB/ -3.475e+00 -1.997e-01 5.588e-02 -2.560e-16 / - CHEB/ 1.339e-01 -1.691e-01 4.226e-02 -2.168e-16 / - -! Reaction index: Chemkin #393; RMG #2039 -! PDep reaction: PDepNetwork #73 -! Flux pairs: CH2CHO(31), CH3CHO(32); H(4), CH3CHO(32); -CH2CHO(31)+H(4)(+M)=CH3CHO(32)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.851e+00 8.734e-02 -2.995e-02 1.120e-16 / - CHEB/ -2.497e-02 8.179e-02 -2.793e-02 1.049e-16 / - CHEB/ -1.995e-15 -3.879e-17 1.330e-17 -4.972e-32 / - CHEB/ 2.497e-02 -8.179e-02 2.793e-02 -1.049e-16 / - CHEB/ -3.851e+00 -8.734e-02 2.995e-02 -1.120e-16 / - CHEB/ 2.497e-02 -8.179e-02 2.793e-02 -1.049e-16 / - -! Reaction index: Chemkin #394; RMG #2044 -! PDep reaction: PDepNetwork #289 -! Flux pairs: ethane(1), C3H8(33); CH2(S)(13), C3H8(33); -ethane(1)+CH2(S)(13)(+M)=C3H8(33)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.857e+00 9.134e-03 -4.787e-03 1.171e-17 / - CHEB/ 1.802e-02 8.611e-03 -4.513e-03 1.104e-17 / - CHEB/ -2.008e-15 -4.057e-18 2.126e-18 -5.200e-33 / - CHEB/ -1.802e-02 -8.611e-03 4.513e-03 -1.104e-17 / - CHEB/ -3.857e+00 -9.134e-03 4.787e-03 -1.171e-17 / - CHEB/ -1.802e-02 -8.611e-03 4.513e-03 -1.104e-17 / - -! Reaction index: Chemkin #395; RMG #2043 -! PDep reaction: PDepNetwork #259 -! Flux pairs: CH4(16), ethane(1); CH2(S)(13), ethane(1); -CH4(16)+CH2(S)(13)(+M)=ethane(1)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ 9.524e+00 1.919e-02 -9.916e-03 2.460e-17 / - CHEB/ 1.222e-02 1.807e-02 -9.337e-03 2.317e-17 / - CHEB/ -1.465e-15 -8.522e-18 4.404e-18 -1.092e-32 / - CHEB/ -1.222e-02 -1.807e-02 9.337e-03 -2.317e-17 / - CHEB/ -3.524e+00 -1.919e-02 9.916e-03 -2.460e-17 / - CHEB/ -1.222e-02 -1.807e-02 9.337e-03 -2.317e-17 / - -! Reaction index: Chemkin #396; RMG #2041 -! PDep reaction: PDepNetwork #173 -! Flux pairs: CH4(16), CH3CHO(32); CO(10), CH3CHO(32); -CH4(16)+CO(10)(+M)=CH3CHO(32)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -8.577e+00 4.396e-08 -2.446e-08 5.635e-23 / - CHEB/ 9.464e+00 4.144e-08 -2.306e-08 5.313e-23 / - CHEB/ 9.198e-15 -1.952e-23 1.086e-23 -2.503e-38 / - CHEB/ -9.464e+00 -4.144e-08 2.306e-08 -5.313e-23 / - CHEB/ 1.458e+01 -4.396e-08 2.446e-08 -5.635e-23 / - CHEB/ -9.464e+00 -4.144e-08 2.306e-08 -5.313e-23 / - -! Reaction index: Chemkin #397; RMG #2100 -! PDep reaction: PDepNetwork #308 -! Flux pairs: C2H4(26), C2H5(27); CH3(14), CH2(S)(13); -C2H4(26)+CH3(14)(+M)=C2H5(27)+CH2(S)(13)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.394e+00 -2.661e-02 -1.468e-02 -3.411e-17 / - CHEB/ 8.875e+00 2.189e-02 1.207e-02 2.806e-17 / - CHEB/ 8.875e-15 1.182e-17 6.521e-18 1.515e-32 / - CHEB/ -8.875e+00 -2.189e-02 -1.207e-02 -2.806e-17 / - CHEB/ 1.339e+01 2.661e-02 1.468e-02 3.411e-17 / - CHEB/ -8.875e+00 -2.189e-02 -1.207e-02 -2.806e-17 / - -! Reaction index: Chemkin #398; RMG #2136 -! PDep reaction: PDepNetwork #297 -! Flux pairs: C2H2(22), C2H3(24); CH3(14), CH2(S)(13); -C2H2(22)+CH3(14)(+M)=C2H3(24)+CH2(S)(13)(+M) 1.000e+00 0.000 0.000 - TCHEB/ 300.000 2200.000 / - PCHEB/ 0.010 98.692 / - CHEB/ 6 4/ - CHEB/ -7.839e+00 -2.019e-03 -1.123e-03 -2.588e-18 / - CHEB/ 9.036e+00 1.654e-03 9.196e-04 2.120e-18 / - CHEB/ 9.000e-15 8.965e-19 4.985e-19 1.149e-33 / - CHEB/ -9.036e+00 -1.654e-03 -9.196e-04 -2.120e-18 / - CHEB/ 1.384e+01 2.019e-03 1.123e-03 2.588e-18 / - CHEB/ -9.036e+00 -1.654e-03 -9.196e-04 -2.120e-18 / - -END - diff --git a/ipython/data/parseSource/species_dictionary.txt b/ipython/data/parseSource/species_dictionary.txt deleted file mode 100644 index e65b929c20..0000000000 --- a/ipython/data/parseSource/species_dictionary.txt +++ /dev/null @@ -1,231 +0,0 @@ -O(2) -multiplicity 3 -1 O u2 p2 c0 - -H2(3) -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H(4) -multiplicity 2 -1 H u1 p0 c0 - -OH(5) -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -HO2(6) -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -O2(7) -multiplicity 3 -1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -H2O2(8) -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CH(9) -multiplicity 2 -1 C u1 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CO(10) -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} - -CH2(11) -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HCO(12) -multiplicity 2 -1 C u1 p0 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} - -CH2(S)(13) -1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH3(14) -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH2O(15) -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH4(16) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CO2(17) -1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} - -CH2OH(18) -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -CH3O(19) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3OH(20) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} - -C2H(21) -multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -C2H2(22) -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -HCCO(23) -multiplicity 2 -1 C u1 p0 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} - -C2H3(24) -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -CH2CO(25) -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} - -C2H4(26) -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H5(27) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -H2O(28) -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C(29) -multiplicity 3 -1 C u2 p1 c0 - -HCCOH(30) -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 O u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} - -CH2CHO(31) -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,S} {6,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} - -CH3CHO(32) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -7 H u0 p0 c0 {2,S} - -C3H8(33) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -Ar -1 Ar u0 p4 c0 - -He -1 He u0 p1 c0 - -Ne -1 Ne u0 p4 c0 - -ethane(1) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - diff --git a/ipython/data/parse_source/chem_annotated.inp b/ipython/data/parse_source/chem_annotated.inp new file mode 100644 index 0000000000..00e0f454ba --- /dev/null +++ b/ipython/data/parse_source/chem_annotated.inp @@ -0,0 +1,844 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + Ne + Ar + He + Si + S + Cl +END + +SPECIES + Ar ! Ar + He ! He + Ne ! Ne + N2 ! N2 + ethane(1) ! ethane(1) + CH3(2) ! [CH3](2) + C2H5(3) ! C[CH2](3) + H(4) ! H(4) + CH4(6) ! CH4(6) + C2H4(8) ! C=C(8) + H2(13) ! H2(13) + C2H3(14) ! [CH]=C(14) + C3H7(16) ! [CH2]CC(16) + C#C(20) ! C#C(20) + C4H7(25) ! [CH2]CC=C(25) + C4H6(26) ! C=CC=C(26) + C2H2(28) ! [C]=C(28) + C3H5(29) ! [CH]=CC(29) + C4H7(30) ! [CH]=CCC(30) + C4H5(32) ! [CH]=CC=C(32) + C4H7(44) ! [CH2]C1CC1(44) + C4H7(45) ! [CH2]C=CC(45) + C4H6(47) ! [CH2]C=C[CH2](47) + C4H6(116) ! C=C=CC(116) + C4H6(205) ! C1=CCC1(205) + C4H5(427) ! [CH2]C1C=C1(427) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +Ar Ar 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 + +! Thermo library: primaryThermoLibrary +He He 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) +ethane(1) H 6C 2 G 100.000 5000.000 954.52 1 + 4.58992205E+00 1.41506180E-02-4.75953058E-06 8.60272628E-10-6.21698592E-14 2 +-1.27218030E+04-3.61790074E+00 3.78030827E+00-3.24230229E-03 5.52368587E-05 3 +-6.38564905E-08 2.28629819E-11-1.16203398E+04 5.21043067E+00 4 + +! Thermo library: primaryThermoLibrary + radical(CH3) +CH3(2) H 3C 1 G 100.000 5000.000 1337.60 1 + 3.54139740E+00 4.76795979E-03-1.82153283E-06 3.28887372E-10-2.22554124E-14 2 + 1.62239871E+04 1.66069535E+00 3.91547172E+00 1.84150036E-03 3.48754307E-06 3 +-3.32760761E-09 8.50001225E-13 1.62856392E+04 3.51726326E-01 4 + +! Thermo group additivity estimation: group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ) +C2H5(3) H 5C 2 G 100.000 5000.000 900.32 1 + 5.15626544E+00 9.43112567E-03-1.81940084E-06 2.21181548E-10-1.43469340E-14 2 + 1.20640599E+04-2.91130333E+00 3.82181475E+00-3.43333761E-03 5.09247147E-05 3 +-6.20197238E-08 2.37066621E-11 1.30660138E+04 7.61650868E+00 4 + +! Thermo library: primaryThermoLibrary +H(4) H 1 G 100.000 5000.000 4383.16 1 + 2.50003447E+00-3.04996987E-08 1.01101187E-11-1.48796738E-15 8.20356170E-20 2 + 2.54741866E+04-4.45191184E-01 2.50000000E+00-2.38914167E-13 3.12709494E-16 3 +-1.33367320E-19 1.74989654E-23 2.54742178E+04-4.44972897E-01 4 + +! Thermo library: primaryThermoLibrary +CH4(6) H 4C 1 G 100.000 5000.000 1084.15 1 + 9.08349401E-01 1.14539479E-02-4.57166053E-06 8.29173612E-10-5.66300105E-14 2 +-9.72001110E+03 1.39926204E+01 4.20540072E+00-5.35540640E-03 2.51117636E-05 3 +-2.13755910E-08 5.97496145E-12-1.01619427E+04-9.21226951E-01 4 + +! Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) +C2H4(8) H 4C 2 G 100.000 5000.000 940.44 1 + 5.20288729E+00 7.82460951E-03-2.12694216E-06 3.79716339E-10-2.94692264E-14 2 + 3.93632496E+03-6.62351132E+00 3.97977798E+00-7.57601265E-03 5.52988535E-05 3 +-6.36242698E-08 2.31776676E-11 5.07745943E+03 4.04610841E+00 4 + +! Thermo library: primaryThermoLibrary +H2(13) H 2 G 100.000 5000.000 1959.08 1 + 2.78816619E+00 5.87640475E-04 1.59010635E-07-5.52739465E-11 4.34311304E-15 2 +-5.96144481E+02 1.12730527E-01 3.43536411E+00 2.12710383E-04-2.78625110E-07 3 + 3.40267219E-10-7.76032129E-14-1.03135984E+03-3.90841731E+00 4 + +! Thermo group additivity estimation: group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) +C2H3(14) H 3C 2 G 100.000 5000.000 931.96 1 + 5.44796549E+00 4.98356139E-03-1.08820776E-06 1.79837310E-10-1.45096286E-14 2 + 3.38297746E+04-4.87808222E+00 3.90670547E+00-4.06241064E-03 3.86780039E-05 3 +-4.62976405E-08 1.72900385E-11 3.47971783E+04 6.09788968E+00 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +C3H7(16) H 7C 3 G 100.000 5000.000 995.41 1 + 5.69433594E+00 1.96032958E-02-7.42047085E-06 1.35882351E-09-9.56209871E-14 2 + 8.87583725E+03-4.32904614E+00 3.09190651E+00 1.32173255E-02 2.75844789E-05 3 +-3.90845188E-08 1.43311730E-11 1.02284120E+04 1.24058105E+01 4 + +! Thermo group additivity estimation: group(Ct-CtH) + group(Ct-CtH) +C#C(20) H 2C 2 G 100.000 5000.000 888.62 1 + 5.76202782E+00 2.37161841E-03-1.49600837E-07-2.19110945E-11 2.21742397E-15 2 + 2.50944570E+04-9.82598827E+00 3.03575423E+00 7.71230314E-03 2.53526421E-06 3 +-1.08137921E-08 5.50779729E-12 2.58526440E+04 4.54458870E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(RCCJ) +C4H7(25) H 7C 4 G 100.000 5000.000 1000.95 1 + 7.59471242E+00 2.06426070E-02-7.89791031E-06 1.45966277E-09-1.03415016E-13 2 + 2.08073426E+04-1.19154763E+01 2.68061585E+00 2.10825522E-02 2.02123971E-05 3 +-3.64244529E-08 1.41445445E-11 2.27528011E+04 1.66008500E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) +C4H6(26) H 6C 4 G 100.000 5000.000 940.95 1 + 1.10823457E+01 1.17735316E-02-3.11414547E-06 5.37746002E-10-4.10623282E-14 2 + 8.42127980E+03-3.51695999E+01 2.68205248E+00 1.69322796E-02 3.73648580E-05 3 +-6.26480110E-08 2.59146577E-11 1.13546018E+04 1.20324194E+01 4 + +! Thermo group additivity estimation: group(Cds-CdsHH) + group(CdJ2_singlet-Cds) +C2H2(28) H 2C 2 G 100.000 5000.000 1423.27 1 + 4.43042649E+00 4.87756435E-03-1.79373946E-06 3.04084287E-10-1.96651284E-14 2 + 4.78744070E+04-1.67113571E-01 3.69251616E+00 6.06585067E-03-2.11278561E-06 3 + 1.63629625E-11 1.07662491E-13 4.81741497E+04 3.96842480E+00 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) +C3H5(29) H 5C 3 G 100.000 5000.000 997.87 1 + 5.66469022E+00 1.44326453E-02-5.46739996E-06 1.00158378E-09-7.04863747E-14 2 + 2.93870942E+04-4.48500500E+00 3.23408674E+00 1.18207670E-02 1.70308051E-05 3 +-2.64369456E-08 9.91231997E-12 3.04873063E+04 1.03182597E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) +C4H7(30) H 7C 4 G 100.000 5000.000 999.92 1 + 8.06556913E+00 2.00625297E-02-7.60833017E-06 1.39784400E-09-9.86872255E-14 2 + 2.57832016E+04-1.54387541E+01 2.56532869E+00 2.39244801E-02 1.38116529E-05 3 +-3.10270119E-08 1.25444756E-11 2.77900539E+04 1.56311135E+01 4 + +! Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) +C4H5(32) H 5C 4 G 100.000 5000.000 935.58 1 + 1.13228554E+01 8.94034348E-03-2.07998211E-06 3.38953403E-10-2.61932596E-14 2 + 3.83166201E+04-3.40916568E+01 2.61013573E+00 2.04318361E-02 2.07948531E-05 3 +-4.53893004E-08 2.00566650E-11 4.10742713E+04 1.33869377E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(Isobutyl) +C4H7(44) H 7C 4 G 100.000 5000.000 926.07 1 + 1.02346378E+01 1.41131723E-02-2.99925840E-06 4.56621643E-10-3.49800603E-14 2 + 2.27933517E+04-2.92348931E+01 3.04736708E+00 5.45569479E-03 7.53308927E-05 3 +-1.02226698E-07 4.01828473E-11 2.58269387E+04 1.40791018E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +C4H7(45) H 7C 4 G 100.000 5000.000 998.57 1 + 7.82815147E+00 2.08398429E-02-7.96740402E-06 1.47334530E-09-1.04522892E-13 2 + 1.26471808E+04-1.58828439E+01 2.64210851E+00 2.15956826E-02 2.09673731E-05 3 +-3.79196795E-08 1.47839281E-11 1.46809442E+04 1.41267390E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + +! radical(Allyl_P) +C4H6(47) H 6C 4 G 100.000 5000.000 961.82 1 + 9.92836150E+00 1.51090420E-02-5.13573070E-06 9.43600381E-10-6.92760024E-14 2 + 3.02830457E+04-2.74898944E+01 2.65641765E+00 1.89333010E-02 3.01003612E-05 3 +-5.20366426E-08 2.11241941E-11 3.29038783E+04 1.36623382E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) +C4H6(116) H 6C 4 G 100.000 5000.000 1063.05 1 + 6.93541663E+00 1.97136847E-02-7.88233993E-06 1.45447499E-09-1.01396633E-13 2 + 1.61162929E+04-1.12052605E+01 2.67091758E+00 2.38371662E-02 3.12275468E-06 3 +-1.59975459E-08 6.48400683E-12 1.76966513E+04 1.27978558E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) +C4H6(205) H 6C 4 G 100.000 5000.000 950.26 1 + 9.42800612E+00 1.39634137E-02-4.06832799E-06 7.74892405E-10-6.20303493E-14 2 + 1.43340744E+04-2.81832724E+01 3.39603608E+00-3.43507787E-03 9.09385163E-05 3 +-1.13263635E-07 4.24062039E-11 1.74124022E+04 1.07750296E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + +! radical(Isobutyl) +C4H5(427) H 5C 4 G 100.000 5000.000 922.38 1 + 7.72008711E+00 1.42823467E-02-4.41419264E-06 7.16687142E-10-4.76715229E-14 2 + 5.22310919E+04-1.47165414E+01 2.73383288E+00 2.27301748E-02 3.27418653E-06 3 +-2.03265543E-08 9.85321809E-12 5.37114176E+04 1.19746048E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #1 +! Template reaction: R_Recombination +! Flux pairs: CH3(2), ethane(1); CH3(2), ethane(1); +! Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training +! This reaction matched rate rule [C_methyl;C_methyl] +! family: R_Recombination +CH3(2)+CH3(2)=ethane(1) 9.450000e+14 -0.538 0.135 + +! Reaction index: Chemkin #2; RMG #5 +! Template reaction: H_Abstraction +! Flux pairs: CH3(2), CH4(6); ethane(1), C2H5(3); +! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;C_methyl] +! family: H_Abstraction +CH3(2)+ethane(1)=C2H5(3)+CH4(6) 3.500000e+01 3.440 10.384 + +! Reaction index: Chemkin #3; RMG #2 +! Template reaction: R_Recombination +! Flux pairs: C2H5(3), ethane(1); H(4), ethane(1); +! Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training +! This reaction matched rate rule [C_rad/H2/Cs;H_rad] +! family: R_Recombination +H(4)+C2H5(3)=ethane(1) 1.000000e+14 0.000 0.000 + +! Reaction index: Chemkin #4; RMG #18 +! Template reaction: R_Recombination +! Flux pairs: CH3(2), CH4(6); H(4), CH4(6); +! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training +! This reaction matched rate rule [C_methyl;H_rad] +! family: R_Recombination +H(4)+CH3(2)=CH4(6) 1.930000e+14 0.000 0.270 + +! Reaction index: Chemkin #5; RMG #7 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H4(8), C2H5(3); H(4), C2H5(3); +! Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;HJ] +! family: R_Addition_MultipleBond +C2H4(8)+H(4)=C2H5(3) 4.620000e+08 1.640 1.010 + +! Reaction index: Chemkin #6; RMG #11 +! Template reaction: Disproportionation +! Flux pairs: C2H5(3), C2H4(8); CH3(2), CH4(6); +! Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_methyl;Cmethyl_Csrad] +! family: Disproportionation +C2H5(3)+CH3(2)=C2H4(8)+CH4(6) 6.570000e+14 -0.680 0.000 + +! Reaction index: Chemkin #7; RMG #15 +! Template reaction: Disproportionation +! Flux pairs: C2H5(3), C2H4(8); C2H5(3), ethane(1); +! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! family: Disproportionation +C2H5(3)+C2H5(3)=C2H4(8)+ethane(1) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #8; RMG #20 +! Template reaction: H_Abstraction +! Flux pairs: H(4), H2(13); ethane(1), C2H5(3); +! Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;H_rad] +! family: H_Abstraction +H(4)+ethane(1)=C2H5(3)+H2(13) 1.150000e+08 1.900 7.530 + +! Reaction index: Chemkin #9; RMG #22 +! Template reaction: Disproportionation +! Flux pairs: C2H5(3), C2H4(8); H(4), H2(13); +! Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training +! This reaction matched rate rule [H_rad;Cmethyl_Csrad] +! family: Disproportionation +H(4)+C2H5(3)=C2H4(8)+H2(13) 1.083000e+13 0.000 0.000 + +! Reaction index: Chemkin #10; RMG #24 +! Template reaction: H_Abstraction +! Flux pairs: H(4), H2(13); CH4(6), CH3(2); +! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training +! This reaction matched rate rule [C_methane;H_rad] +! family: H_Abstraction +H(4)+CH4(6)=CH3(2)+H2(13) 4.100000e+03 3.156 8.755 + +! Reaction index: Chemkin #11; RMG #25 +! Template reaction: R_Recombination +! Flux pairs: H(4), H2(13); H(4), H2(13); +! Matched reaction 56 H + H <=> H2 in R_Recombination/training +! This reaction matched rate rule [H_rad;H_rad] +! family: R_Recombination +H(4)+H(4)=H2(13) 5.450000e+10 0.000 1.500 + +! Reaction index: Chemkin #12; RMG #26 +! Template reaction: R_Recombination +! Flux pairs: C2H3(14), C2H4(8); H(4), C2H4(8); +! Matched reaction 60 H + C2H3 <=> C2H4 in R_Recombination/training +! This reaction matched rate rule [Cd_pri_rad;H_rad] +! family: R_Recombination +C2H3(14)+H(4)=C2H4(8) 1.210000e+14 0.000 0.000 + +! Reaction index: Chemkin #13; RMG #30 +! Template reaction: H_Abstraction +! Flux pairs: CH4(6), CH3(2); C2H3(14), C2H4(8); +! Matched reaction 843 C2H3 + CH4b <=> C2H4 + CH3_p23 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] +! family: H_Abstraction +C2H3(14)+CH4(6)=C2H4(8)+CH3(2) 2.236000e-02 4.340 5.700 + +! Reaction index: Chemkin #14; RMG #34 +! Template reaction: H_Abstraction +! Flux pairs: ethane(1), C2H5(3); C2H3(14), C2H4(8); +! Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +! family: H_Abstraction +C2H3(14)+ethane(1)=C2H4(8)+C2H5(3) 1.080000e-03 4.550 3.500 + +! Reaction index: Chemkin #15; RMG #35 +! Template reaction: H_Abstraction +! Flux pairs: H(4), H2(13); C2H4(8), C2H3(14); +! Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;H_rad] +! family: H_Abstraction +C2H4(8)+H(4)=C2H3(14)+H2(13) 2.400000e+02 3.620 11.266 + +! Reaction index: Chemkin #16; RMG #36 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C2H4(8); C2H5(3), C2H4(8); +! Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training +! This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] +! family: Disproportionation +C2H3(14)+C2H5(3)=C2H4(8)+C2H4(8) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #17; RMG #39 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C#C(20), C2H3(14); H(4), C2H3(14); +! Matched reaction 2697 H + C2H2 <=> C2H3-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;HJ] +! family: R_Addition_MultipleBond +C#C(20)+H(4)=C2H3(14) 1.030000e+09 1.640 2.110 + +! Reaction index: Chemkin #18; RMG #43 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C#C(20); CH3(2), CH4(6); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+CH3(2)=C#C(20)+CH4(6) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #19; RMG #49 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C#C(20); C2H5(3), ethane(1); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] +! Euclidian distance = 3.16227766017 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C2H5(3)=C#C(20)+ethane(1) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #20; RMG #57 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C#C(20); H(4), H2(13); +! Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+H(4)=C#C(20)+H2(13) 6.788225e+08 1.500 -0.890 + +! Reaction index: Chemkin #21; RMG #65 +! Template reaction: Disproportionation +! Flux pairs: C2H3(14), C#C(20); C2H3(14), C2H4(8); +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C2H3(14)=C#C(20)+C2H4(8) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #22; RMG #72 +! Template reaction: Singlet_Carbene_Intra_Disproportionation +! Flux pairs: C2H2(28), C#C(20); +! Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdH2] +! Euclidian distance = 1.73205080757 +! Multiplied by reaction path degeneracy 2.0 +! family: Singlet_Carbene_Intra_Disproportionation +C2H2(28)=C#C(20) 1.599708e+13 -0.202 8.145 + +! Reaction index: Chemkin #23; RMG #29 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: CH3(2), C3H7(16); C2H4(8), C3H7(16); +! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] +! family: R_Addition_MultipleBond +C2H4(8)+CH3(2)=C3H7(16) 4.180000e+04 2.410 5.630 + +! Reaction index: Chemkin #24; RMG #63 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H3(14), C4H7(25); C2H4(8), C4H7(25); +! Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] +! family: R_Addition_MultipleBond +C2H3(14)+C2H4(8)=C4H7(25) 2.860000e+04 2.410 1.800 + +! Reaction index: Chemkin #25; RMG #141 +! Template reaction: Intra_R_Add_Exocyclic +! Flux pairs: C4H7(25), C4H7(44); +! Matched reaction 100 C4H7 <=> C4H7-2 in Intra_R_Add_Exocyclic/training +! This reaction matched rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H] +! family: Intra_R_Add_Exocyclic +C4H7(25)=C4H7(44) 3.840000e+10 0.210 8.780 + +! Reaction index: Chemkin #26; RMG #78 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H5(3), C4H7(30); C#C(20), C4H7(30); +! Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] +! family: R_Addition_MultipleBond +C#C(20)+C2H5(3)=C4H7(30) 1.360000e+04 2.410 6.200 + +! Reaction index: Chemkin #27; RMG #145 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(30), C4H7(25); +! Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: intra_H_migration +C4H7(30)=C4H7(25) 1.113000e+05 2.230 10.590 + +! Reaction index: Chemkin #28; RMG #143 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(25), C4H7(45); +! Matched reaction 84 C:CC[CH2] <=> C:C[CH]C in intra_H_migration/training +! This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd] +! family: intra_H_migration +C4H7(25)=C4H7(45) 1.720000e+06 1.990 27.200 + +! Reaction index: Chemkin #29; RMG #347 +! Template reaction: intra_H_migration +! Flux pairs: C4H7(30), C4H7(45); +! Matched reaction 194 C4H7-4 <=> C4H7-5 in intra_H_migration/training +! This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] +! family: intra_H_migration +C4H7(30)=C4H7(45) 1.846000e+10 0.740 34.700 + +! Reaction index: Chemkin #30; RMG #70 +! Template reaction: R_Recombination +! Flux pairs: C2H3(14), C4H6(26); C2H3(14), C4H6(26); +! Matched reaction 89 C2H3 + C2H3 <=> C4H6-4 in R_Recombination/training +! This reaction matched rate rule [Cd_pri_rad;Cd_pri_rad] +! family: R_Recombination +C2H3(14)+C2H3(14)=C4H6(26) 3.615000e+13 0.000 0.000 + +! Reaction index: Chemkin #31; RMG #142 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(26), C4H7(25); H(4), C4H7(25); +! Matched reaction 2580 H + C4H6-2 <=> C4H7-11 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-CdH_Cds-HH;HJ] +! family: R_Addition_MultipleBond +H(4)+C4H6(26)=C4H7(25) 3.240000e+08 1.640 2.400 + +! Reaction index: Chemkin #32; RMG #157 +! Template reaction: Disproportionation +! Flux pairs: C4H7(25), C4H6(26); CH3(2), CH4(6); +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [C_methyl;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+CH3(2)=CH4(6)+C4H6(26) 2.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #33; RMG #167 +! Template reaction: Disproportionation +! Flux pairs: C4H7(25), C4H6(26); C2H5(3), ethane(1); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+C2H5(3)=C4H6(26)+ethane(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #34; RMG #183 +! Template reaction: Disproportionation +! Flux pairs: C4H7(25), C4H6(26); H(4), H2(13); +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [H_rad;C/H2/Cd_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H7(25)+H(4)=H2(13)+C4H6(26) 2.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #35; RMG #205 +! Template reaction: Disproportionation +! Flux pairs: C4H7(25), C4H6(26); C2H3(14), C2H4(8); +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] + [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C4H7(25)=C2H4(8)+C4H6(26) 2.200000e+11 0.000 0.000 + +! Reaction index: Chemkin #36; RMG #485 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(26), C4H7(45); H(4), C4H7(45); +! Matched reaction 2544 H + C4H6 <=> C4H7-9 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-CdH;HJ] +! family: R_Addition_MultipleBond +H(4)+C4H6(26)=C4H7(45) 4.620000e+08 1.640 -0.470 + +! Reaction index: Chemkin #37; RMG #502 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(26); CH3(2), CH4(6); +! Estimated using template [Cs_rad;Cmethyl_Csrad/H/Cd] for rate rule [C_methyl;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(45)+CH3(2)=CH4(6)+C4H6(26) 1.500000e+11 0.000 0.000 + +! Reaction index: Chemkin #38; RMG #519 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(26); C2H5(3), ethane(1); +! Estimated using template [C_rad/H2/Cs;Cmethyl_Csrad] for rate rule [C_rad/H2/Cs;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(45)+C2H5(3)=C4H6(26)+ethane(1) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #39; RMG #537 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(26); H(4), H2(13); +! Estimated using average of templates [Y_rad;Cmethyl_Csrad/H/Cd] + [H_rad;Cmethyl_Csrad] for rate rule [H_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(45)+H(4)=H2(13)+C4H6(26) 1.274559e+12 0.000 0.000 + +! Reaction index: Chemkin #40; RMG #580 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(26); C2H3(14), C2H4(8); +! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(45)+C2H3(14)=C2H4(8)+C4H6(26) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #41; RMG #782 +! Template reaction: Intra_2+2_cycloaddition_Cd +! Flux pairs: C4H6(26), C4H6(205); +! Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH2_2] +! Euclidian distance = 1.41421356237 +! family: Intra_2+2_cycloaddition_Cd +C4H6(26)=C4H6(205) 4.999980e+11 0.056 29.257 + +! Reaction index: Chemkin #42; RMG #147 +! Template reaction: R_Recombination +! Flux pairs: C4H6(47), C4H7(25); H(4), C4H7(25); +! Estimated using an average for rate rule [Y_rad;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Recombination +C4H6(47)+H(4)=C4H7(25) 8.636828e+12 0.280 -0.325 + +! Reaction index: Chemkin #43; RMG #193 +! Template reaction: Disproportionation +! From training reaction 5 used for Y_rad;Cmethyl_Csrad +! Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(47)+C2H5(3)=C4H7(25)+C2H4(8) 1.314000e+15 -0.680 0.000 + +! Reaction index: Chemkin #44; RMG #226 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(47)+C2H3(14)=C4H7(25)+C#C(20) 4.131060e+11 0.309 1.097 + +! Reaction index: Chemkin #45; RMG #477 +! Template reaction: R_Recombination +! Flux pairs: C4H6(47), C4H7(45); H(4), C4H7(45); +! From training reaction 15 used for C_rad/H2/Cd;H_rad +! Exact match found for rate rule [C_rad/H2/Cd;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Recombination +C4H6(47)+H(4)=C4H7(45) 6.312000e+12 0.461 -0.001 + +! Reaction index: Chemkin #46; RMG #543 +! Template reaction: Disproportionation +! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(47)+C2H5(3)=C4H7(45)+C2H4(8) 1.374000e+14 -0.350 -0.130 + +! Reaction index: Chemkin #47; RMG #591 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad] +! Euclidian distance = 3.16227766017 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(47)+C2H3(14)=C4H7(45)+C#C(20) 1.640928e+07 1.877 -1.115 + +! Reaction index: Chemkin #48; RMG #835 +! Template reaction: Disproportionation +! Estimated using template [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] for rate rule [Y_rad;C/H2/Cd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(47)+C4H7(25)=C4H7(25)+C4H6(26) 4.000000e+10 0.000 0.000 + +! Reaction index: Chemkin #49; RMG #836 +! Template reaction: Disproportionation +! Estimated using an average for rate rule [Y_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(47)+C4H7(45)=C4H7(25)+C4H6(26) 3.000000e+11 0.000 0.000 + +! Reaction index: Chemkin #50; RMG #882 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +C4H6(47)+C4H7(25)=C4H7(45)+C4H6(26) 5.800000e+12 0.000 -0.130 + +! Reaction index: Chemkin #51; RMG #883 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cd;Cmethyl_Csrad] for rate rule [C_rad/H2/Cd;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +C4H6(47)+C4H7(45)=C4H7(45)+C4H6(26) 1.374000e+14 -0.350 -0.130 + +! Reaction index: Chemkin #52; RMG #930 +! Template reaction: Birad_recombination +! Flux pairs: C4H6(47), C4H6(205); +! Estimated using template [R4;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R4_SDS;C_rad_out_2H;Cpri_rad_out_2H] +! Euclidian distance = 1.0 +! family: Birad_recombination +C4H6(47)=C4H6(205) 1.620000e+12 -0.305 1.980 + +! Reaction index: Chemkin #53; RMG #1045 +! Template reaction: 1,2-Birad_to_alkene +! Flux pairs: C4H6(47), C4H6(26); +! Matched reaction 5 C4H6 => C4H6-2 in 1,2-Birad_to_alkene/training +! This reaction matched rate rule [Y_12_01] +! family: 1,2-Birad_to_alkene +C4H6(47)=>C4H6(26) 5.010000e+07 0.000 0.000 + +! Reaction index: Chemkin #54; RMG #473 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4H6(116), C4H7(45); H(4), C4H7(45); +! Matched reaction 2714 H + C4H6-4 <=> C4H7-13 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ca_Cds-HH;HJ] +! family: R_Addition_MultipleBond +C4H6(116)+H(4)=C4H7(45) 5.460000e+08 1.640 3.780 + +! Reaction index: Chemkin #55; RMG #493 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(116); CH3(2), CH4(6); +! Estimated using template [Cs_rad;Cdpri_Csrad] for rate rule [C_methyl;Cdpri_Csrad] +! Euclidian distance = 1.0 +! family: Disproportionation +C4H7(45)+CH3(2)=C4H6(116)+CH4(6) 3.354068e+12 0.000 6.000 + +! Reaction index: Chemkin #56; RMG #507 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(116); C2H5(3), ethane(1); +! From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H7(45)+C2H5(3)=C4H6(116)+ethane(1) 9.640000e+11 0.000 6.000 + +! Reaction index: Chemkin #57; RMG #531 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(116); H(4), H2(13); +! Estimated using template [Y_rad;Cdpri_Csrad] for rate rule [H_rad;Cdpri_Csrad] +! Euclidian distance = 1.0 +! family: Disproportionation +C4H7(45)+H(4)=C4H6(116)+H2(13) 3.010000e+12 0.000 6.000 + +! Reaction index: Chemkin #58; RMG #563 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(116); C2H3(14), C2H4(8); +! From training reaction 51 used for Cd_pri_rad;Cdpri_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H7(45)+C2H3(14)=C4H6(116)+C2H4(8) 2.410000e+12 0.000 6.000 + +! Reaction index: Chemkin #59; RMG #1038 +! Template reaction: Intra_Disproportionation +! Flux pairs: C4H6(47), C4H6(116); +! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Intra_Disproportionation +C4H6(47)=C4H6(116) 1.487400e+09 1.045 15.153 + +! Reaction index: Chemkin #60; RMG #1190 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(116); C4H6(47), C4H7(45); +! From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;Cdpri_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H6(47)+C4H7(45)=C4H7(45)+C4H6(116) 1.686000e+11 0.000 6.000 + +! Reaction index: Chemkin #61; RMG #1206 +! Template reaction: Disproportionation +! Flux pairs: C4H7(45), C4H6(116); C4H6(47), C4H7(25); +! From training reaction 46 used for Y_rad;Cdpri_Csrad +! Exact match found for rate rule [Y_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H6(47)+C4H7(45)=C4H6(116)+C4H7(25) 6.020000e+12 0.000 6.000 + +! Reaction index: Chemkin #62; RMG #86 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2H3(14), C4H5(32); C#C(20), C4H5(32); +! Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] +! family: R_Addition_MultipleBond +C2H3(14)+C#C(20)=C4H5(32) 1.168000e+07 1.997 5.452 + +! Reaction index: Chemkin #63; RMG #776 +! Template reaction: R_Recombination +! Flux pairs: C4H5(32), C4H6(26); H(4), C4H6(26); +! From training reaction 60 used for H_rad;Cd_pri_rad +! Exact match found for rate rule [Cd_pri_rad;H_rad] +! Euclidian distance = 0 +! family: R_Recombination +C4H5(32)+H(4)=C4H6(26) 1.210000e+14 0.000 0.000 + +! Reaction index: Chemkin #64; RMG #788 +! Template reaction: H_Abstraction +! Flux pairs: CH3(2), CH4(6); C4H6(26), C4H5(32); +! From training reaction 1567 used for Cd/H2/NonDeC;C_methyl +! Exact match found for rate rule [Cd/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +CH3(2)+C4H6(26)=C4H5(32)+CH4(6) 3.432000e-02 4.340 20.710 + +! Reaction index: Chemkin #65; RMG #796 +! Template reaction: H_Abstraction +! Flux pairs: C2H5(3), ethane(1); C4H6(26), C4H5(32); +! From training reaction 344 used for Cd/H2/NonDeC;C_rad/H2/Cs\H3 +! Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C2H5(3)+C4H6(26)=C4H5(32)+ethane(1) 6.320000e+02 3.130 18.000 + +! Reaction index: Chemkin #66; RMG #798 +! Template reaction: H_Abstraction +! Flux pairs: H(4), H2(13); C4H6(26), C4H5(32); +! From training reaction 217 used for Cd/H2/NonDeC;H_rad +! Exact match found for rate rule [Cd/H2/NonDeC;H_rad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +H(4)+C4H6(26)=C4H5(32)+H2(13) 2.400000e+02 3.620 11.266 + +! Reaction index: Chemkin #67; RMG #800 +! Template reaction: Disproportionation +! From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H5(32)+C2H5(3)=C2H4(8)+C4H6(26) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #68; RMG #815 +! Template reaction: H_Abstraction +! Flux pairs: C2H3(14), C2H4(8); C4H6(26), C4H5(32); +! Matched reaction 177 C4H6-3 + C2H3 <=> C2H4 + C4H5 in H_Abstraction/training +! This reaction matched rate rule [Cd/H2/NonDeC;Cd_Cd\H2_pri_rad] +! family: H_Abstraction +C2H3(14)+C4H6(26)=C4H5(32)+C2H4(8) 3.437000e-04 4.732 6.579 + +! Reaction index: Chemkin #69; RMG #819 +! Template reaction: Disproportionation +! Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C2H3(14)+C4H5(32)=C#C(20)+C4H6(26) 8.204641e+06 1.877 -1.115 + +! Reaction index: Chemkin #70; RMG #916 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/Cd_Csrad] + [Cd_pri_rad;Cpri_Rrad] for rate rule [Cd_pri_rad;C/H2/Cd_Csrad] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C4H5(32)+C4H7(25)=C4H6(26)+C4H6(26) 2.200000e+11 0.000 0.000 + +! Reaction index: Chemkin #71; RMG #917 +! Template reaction: Disproportionation +! Estimated using template [Cd_pri_rad;Cmethyl_Csrad] for rate rule [Cd_pri_rad;Cmethyl_Csrad/H/Cd] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C4H7(45)+C4H5(32)=C4H6(26)+C4H6(26) 4.560000e+14 -0.700 0.000 + +! Reaction index: Chemkin #72; RMG #1490 +! Template reaction: Disproportionation +! From training reaction 51 used for Cd_pri_rad;Cdpri_Csrad +! Exact match found for rate rule [Cd_pri_rad;Cdpri_Csrad] +! Euclidian distance = 0 +! family: Disproportionation +C4H7(45)+C4H5(32)=C4H6(116)+C4H6(26) 2.410000e+12 0.000 6.000 + +! Reaction index: Chemkin #73; RMG #1556 +! Template reaction: Intra_R_Add_Exocyclic +! Flux pairs: C4H5(32), C4H5(427); +! From training reaction 14 used for R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +! Exact match found for rate rule [R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH] +! Euclidian distance = 0 +! family: Intra_R_Add_Exocyclic +C4H5(32)=C4H5(427) 2.540000e+10 0.690 25.170 + +! Reaction index: Chemkin #74; RMG #74 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: CH3(2), C3H5(29); C#C(20), C3H5(29); +! Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] +! family: R_Addition_MultipleBond +C#C(20)+CH3(2)=C3H5(29) 1.338000e+05 2.410 6.770 + +END + diff --git a/ipython/data/parseSource/input.py b/ipython/data/parse_source/input.py similarity index 58% rename from ipython/data/parseSource/input.py rename to ipython/data/parse_source/input.py index f2e49a7f41..fa4514fd4e 100644 --- a/ipython/data/parseSource/input.py +++ b/ipython/data/parse_source/input.py @@ -1,8 +1,8 @@ # Data sources database( thermoLibraries = ['primaryThermoLibrary'], - reactionLibraries = [('C3', False)], - seedMechanisms = ['GRI-Mech3.0'], + reactionLibraries = [], + seedMechanisms = [], kineticsDepositories = ['training'], kineticsFamilies = 'default', kineticsEstimator = 'rate rules', @@ -15,27 +15,24 @@ structure=SMILES("CC"), ) -species( - label='N2', - reactive=False, - structure=adjacencyList(""" - 1 N u0 p1 c0 {2,T} - 2 N u0 p1 c0 {1,T} - """), -) - # Reaction systems simpleReactor( temperature=(1350,'K'), pressure=(1.0,'bar'), initialMoleFractions={ - "ethane": 0.1, - "N2": 0.9 + "ethane": 1.0, }, terminationConversion={ 'ethane': 0.9, }, - terminationTime=(1e6,'s'), + terminationTime=(1e2,'s'), + sensitivity=['ethane'], +) + +uncertainty( + localAnalysis=True, + globalAnalysis=True, + pceRunTime=60, ) simulator( @@ -57,15 +54,4 @@ generatePlots=False, saveEdgeSpecies=True, saveSimulationProfiles=True, - verboseComments=True, ) - -pressureDependence( - method='modified strong collision', - maximumGrainSize=(0.5,'kcal/mol'), - minimumNumberOfGrains=250, - temperatures=(300,2200,'K',2), - pressures=(0.01,100,'bar',3), - interpolation=('Chebyshev', 6, 4), - maximumAtoms=15, - ) diff --git a/ipython/data/minimal_model/species_dictionary.txt b/ipython/data/parse_source/species_dictionary.txt similarity index 60% rename from ipython/data/minimal_model/species_dictionary.txt rename to ipython/data/parse_source/species_dictionary.txt index 2063369c1a..0025b35197 100644 --- a/ipython/data/minimal_model/species_dictionary.txt +++ b/ipython/data/parse_source/species_dictionary.txt @@ -38,7 +38,7 @@ multiplicity 2 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -C(6) +CH4(6) 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} @@ -57,24 +57,11 @@ C2H4(8) 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -H2(12) +H2(13) 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} -C3H7(14) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -C2H3(13) +C2H3(14) multiplicity 2 1 C u0 p0 c0 {2,D} {3,S} {4,S} 2 C u1 p0 c0 {1,D} {5,S} @@ -82,13 +69,32 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -C#C(25) +C#C(20) 1 C u0 p0 c0 {2,T} {3,S} 2 C u0 p0 c0 {1,T} {4,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} -C4H7(28) +C2H2(28) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H7(16) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H7(25) multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {4,D} {7,S} @@ -102,7 +108,7 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -C4H7(38) +C4H7(44) multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} @@ -116,18 +122,35 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -C3H5(32) +C4H7(30) multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H7(45) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C4H6(30) +C4H6(26) 1 C u0 p0 c0 {2,S} {3,D} {5,S} 2 C u0 p0 c0 {1,S} {4,D} {6,S} 3 C u0 p0 c0 {1,D} {7,S} {8,S} @@ -139,17 +162,75 @@ C4H6(30) 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -C4H7(42) -multiplicity 2 +C4H6(205) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H6(47) +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6(116) 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u1 p0 c0 {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} + +C4H5(32) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5(427) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 C u1 p0 c0 {1,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5(29) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} diff --git a/ipython/data/pdd_model/chem_annotated.inp b/ipython/data/pdd_model/chem_annotated.inp new file mode 100644 index 0000000000..abd43ea404 --- /dev/null +++ b/ipython/data/pdd_model/chem_annotated.inp @@ -0,0 +1,24624 @@ +ELEMENTS + H + D /2.014/ + T /3.016/ + C + CI /13.003/ + O + OI /18.000/ + N + Ne + Ar + He + Si + S + Cl + X /195.083/ +END + +SPECIES + Ar ! Ar + He ! He + Ne ! Ne + N2 ! N2 + PDD(1) ! PDD(1) + TOLUENE(2) ! TOLUENE(2) + STYRENE(3) ! STYRENE(3) + ETHBENZ(4) ! ETHBENZ(4) + BENZ3(5) ! BENZ3(5) + BENZ4(6) ! BENZ4(6) + BENZ5(7) ! BENZ5(7) + BENZ6(8) ! BENZ6(8) + BENZ7(9) ! BENZ7(9) + BENZ8(10) ! BENZ8(10) + BENZ9(11) ! BENZ9(11) + BENZ10(12) ! BENZ10(12) + BENZ11(13) ! BENZ11(13) + RAD1(14) ! RAD1(14) + RAD2(15) ! RAD2(15) + RAD3(16) ! RAD3(16) + RAD4(17) ! RAD4(17) + RAD5(18) ! RAD5(18) + RAD6(19) ! RAD6(19) + RAD7(20) ! RAD7(20) + RAD8(21) ! RAD8(21) + RAD9(22) ! RAD9(22) + RAD10(23) ! RAD10(23) + RAD11(24) ! RAD11(24) + RAD12(25) ! RAD12(25) + C1(26) ! C1(26) + C2(27) ! C2(27) + C3(28) ! C3(28) + C4(29) ! C4(29) + C5(30) ! C5(30) + C6(31) ! C6(31) + C7(32) ! C7(32) + C8(33) ! C8(33) + C9(34) ! C9(34) + C10(35) ! C10(35) + C11(36) ! C11(36) + C2ene(37) ! C2ene(37) + C3ene(38) ! C3ene(38) + C4ene(39) ! C4ene(39) + C5ene(40) ! C5ene(40) + C6ene(41) ! C6ene(41) + C7ene(42) ! C7ene(42) + C8ene(43) ! C8ene(43) + C9ene(44) ! C9ene(44) + C10ene(45) ! C10ene(45) + C11ene(46) ! C11ene(46) + METHYL(47) ! METHYL(47) + ETHYL(48) ! ETHYL(48) + PROPYL(49) ! PROPYL(49) + BUTYL(50) ! BUTYL(50) + PENTYL(51) ! PENTYL(51) + HEXYL(52) ! HEXYL(52) + HEPTYL(53) ! HEPTYL(53) + OCTYL(54) ! OCTYL(54) + NONYL(55) ! NONYL(55) + DECYL(56) ! DECYL(56) + UDECYL(57) ! UDECYL(57) + BENZYL(58) ! BENZYL(58) + EBZYL(59) ! EBZYL(59) + EBZYL2(60) ! EBZYL2(60) + A3yl(61) ! A3yl(61) + A4yl(62) ! A4yl(62) + A5yl(63) ! A5yl(63) + A6yl(64) ! A6yl(64) + A7yl(65) ! A7yl(65) + A8yl(66) ! A8yl(66) + A9yl(67) ! A9yl(67) + A10yl(68) ! A10yl(68) + A3ene(69) ! A3ene(69) + A4ene(70) ! A4ene(70) + A5ene(71) ! A5ene(71) + A6ene(72) ! A6ene(72) + A7ene(73) ! A7ene(73) + A8ene(74) ! A8ene(74) + A9ene(75) ! A9ene(75) + A10ene(76) ! A10ene(76) + C18H31(86) ! CCCCCCCCCCCCC1[CH]CC=CC=1(86) + C5H9(283) ! [CH2]C=CCC(283) + C6H11(289) ! [CH2]C=CCCC(289) + C7H13(296) ! [CH2]C=CCCCC(296) + C8H15(304) ! [CH2]C=CCCCCC(304) + C9H17(313) ! [CH2]C=CCCCCCC(313) + S(323) ! [CH2]C=CCCCCCCC(323) + S(334) ! [CH2]C=CCCCCCCCC(334) + S(345) ! C=C[CH]Cc1ccccc1(345) + S(353) ! [CH2]C=CCCc1ccccc1(353) + S(362) ! [CH2]C=CCCCc1ccccc1(362) + S(372) ! [CH2]C=CCCCCc1ccccc1(372) + S(1328) ! CC=CCCCCCCCC(1328) + S(1529) ! CC=C[CH]CCCCCCC(1529) + S(1554) ! CCC=CCCCCCCC(1554) + S(1595) ! CCC=C[CH]CCCCCC(1595) + S(1622) ! CCCC=CCCCCCC(1622) + S(1663) ! CCCC=C[CH]CCCCC(1663) + S(1690) ! CCCCC=CCCCCC(1690) + S(1731) ! CCCC[CH]C=CCCCC(1731) +END + + + +THERM ALL + 300.000 1000.000 5000.000 + +! Thermo library: primaryThermoLibrary +Ar Ar 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 + +! Thermo library: primaryThermoLibrary +He He 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 + +! Thermo library: primaryThermoLibrary +Ne Ne 1 G 200.000 6000.000 1000.00 1 + 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 + 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 + +! Thermo library: primaryThermoLibrary +N2 N 2 G 200.000 6000.000 1000.00 1 + 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 +-9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 + 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) +PDD(1) H 30C 18 G 100.000 5000.000 1733.01 1 + 4.27448469E+01 8.79257697E-02-3.48696864E-05 6.13542333E-09-4.04247132E-13 2 +-4.42981283E+04-1.91394160E+02-6.46941229E+00 2.01517557E-01-1.33187946E-04 3 + 4.39569378E-08-5.86025407E-12-2.72402521E+04 7.30974671E+01 4 + +! Thermo group additivity estimation: group(Cs-CbHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! ring(Benzene) +TOLUENE(2) H 8C 7 G 100.000 5000.000 978.38 1 + 1.15978942E+01 2.82381283E-02-1.04878078E-05 1.98802305E-09-1.46124458E-13 2 +-7.03309109E+01-3.86684111E+01 2.16224368E+00 2.28472384E-02 6.51865494E-05 3 +-9.55094523E-08 3.65040065E-11 3.88032393E+03 1.74010929E+01 4 + +! Thermo group additivity estimation: group(Cb-(Cds-Cds)) + group(Cb-H) + group(Cb-H) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cds-CdsHH) + ring(Benzene) +STYRENE(3) H 8C 8 G 100.000 5000.000 978.64 1 + 1.51284589E+01 2.71012164E-02-9.96736854E-06 1.89167217E-09-1.39659884E-13 2 + 1.05516090E+04-5.60162621E+01 1.42639074E+00 3.83209740E-02 4.14784748E-05 3 +-7.99144240E-08 3.27033658E-11 1.53781053E+04 2.07495370E+01 4 + +! Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + ring(Benzene) +ETHBENZ(4) H 10C 8 G 100.000 5000.000 988.56 1 + 1.47032075E+01 3.32325480E-02-1.27057564E-05 2.42416390E-09-1.77731363E-13 2 +-3.93350404E+03-5.37361626E+01 1.33139642E+00 3.89704237E-02 5.19800017E-05 3 +-9.06930860E-08 3.58877705E-11 1.07366213E+03 2.25749893E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ3(5) H 12C 9 G 100.000 5000.000 1004.37 1 + 1.61146159E+01 4.08127688E-02-1.60408099E-05 3.04337514E-09-2.19991308E-13 2 +-7.28909371E+03-5.94829581E+01 5.97182625E-01 5.47883078E-02 3.45110751E-05 3 +-7.79200002E-08 3.17333896E-11-1.75989050E+03 2.74556390E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ4(6) H 14C 10 G 100.000 5000.000 1021.94 1 + 1.75947801E+01 4.82803545E-02-1.93126450E-05 3.64794959E-09-2.61055569E-13 2 +-1.06749937E+04-6.56195431E+01-1.42468325E-01 7.06627614E-02 1.68847976E-05 3 +-6.50109077E-08 2.75547314E-11-4.59320337E+03 3.23562418E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ5(7) H 16C 11 G 100.000 5000.000 1041.75 1 + 1.91598726E+01 5.56098635E-02-2.25074174E-05 4.23475712E-09-3.00673143E-13 2 +-1.40987058E+04-7.22383237E+01-8.88258296E-01 8.66001040E-02-9.11857026E-07 3 +-5.19613240E-08 2.33547259E-11-7.42624322E+03 3.72794461E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + +! group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ6(8) H 18C 12 G 100.000 5000.000 1064.52 1 + 2.08333707E+01 6.27645849E-02-2.56052400E-05 4.79931690E-09-3.38485668E-13 2 +-1.75712072E+04-7.94736047E+01-1.64119361E+00 1.02609522E-01-1.88988075E-05 3 +-3.87617329E-08 1.91355224E-11-1.02589622E+04 4.22290436E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + +! group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ7(9) H 20C 13 G 100.000 5000.000 1091.38 1 + 2.26513958E+01 6.96884261E-02-2.85758847E-05 5.33484501E-09-3.73952266E-13 2 +-2.11095401E+04-8.75323061E+01-2.40278879E+00 1.18704985E-01-3.71074949E-05 3 +-2.53940578E-08 1.48978265E-11-1.30912877E+04 4.72107355E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ8(10) H 22C 14 G 100.000 5000.000 1124.24 1 + 2.46741507E+01 7.62886543E-02-3.13696844E-05 5.83024739E-09-4.06191651E-13 2 +-2.47424093E+04-9.67598501E+01-3.17548176E+00 1.34909125E-01-5.55902719E-05 3 +-1.18244541E-08 1.06394886E-11-1.59231022E+04 5.22336959E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! ring(Benzene) +BENZ9(11) H 24C 15 G 100.000 5000.000 1166.88 1 + 2.70169715E+01 8.23891634E-02-3.38929413E-05 6.26470105E-09-4.33556236E-13 2 +-2.85254412E+04-1.07819148E+02-3.96391508E+00 1.51265737E-01-7.44532029E-05 3 + 2.02630146E-09 6.34727551E-12-1.87541811E+04 5.73153604E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + ring(Benzene) +BENZ10(12) H 26C 16 G 100.000 5000.000 1228.85 1 + 2.99598702E+01 8.75669840E-02-3.59224463E-05 6.58891136E-09-4.52164747E-13 2 +-3.25955946E+04-1.22323037E+02-4.77925838E+00 1.67881715E-01-9.39655963E-05 3 + 1.63811290E-08 1.96976632E-12-2.15839819E+04 6.24976017E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + ring(Benzene) +BENZ11(13) H 28C 17 G 100.000 5000.000 1769.20 1 + 4.23608473E+01 7.89056284E-02-3.08192095E-05 5.36570081E-09-3.50594642E-13 2 +-4.14950082E+04-1.91653481E+02-5.96437803E+00 1.88166549E-01-1.23456766E-04 3 + 4.02738486E-08-5.28344328E-12-2.43959218E+04 6.90577858E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Benzyl_S) +RAD1(14) H 29C 18 G 100.000 5000.000 1837.01 1 + 3.50273242E+01 1.03733094E-01-4.66457383E-05 8.66890186E-09-5.87369907E-13 2 +-2.38361642E+04-1.52403421E+02-4.35410548E+00 1.89483028E-01-1.16663363E-04 3 + 3.40785377E-08-4.04533635E-12-9.36714315E+03 6.15391634E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD2(15) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD3(16) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD4(17) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD5(18) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD6(19) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD7(20) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD8(21) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD9(22) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJCC) +RAD10(23) H 29C 18 G 100.000 5000.000 1689.29 1 + 3.37050931E+01 9.90409962E-02-4.11025410E-05 7.41553354E-09-4.96912691E-13 2 +-1.70666352E+04-1.37103700E+02-5.22855734E+00 1.91231315E-01-1.22963490E-04 3 + 3.97217213E-08-5.27799170E-12-3.91272347E+03 7.11414991E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJC) +RAD11(24) H 29C 18 G 100.000 5000.000 1680.93 1 + 3.51078524E+01 9.66100261E-02-3.96358176E-05 7.11405380E-09-4.75432127E-13 2 +-1.75484534E+04-1.44675159E+02-5.48576503E+00 1.93208370E-01-1.25836931E-04 3 + 4.13020425E-08-5.56013401E-12-3.90149665E+03 7.22476157E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ) +RAD12(25) H 29C 18 G 100.000 5000.000 1679.76 1 + 3.98292900E+01 8.96167398E-02-3.61637497E-05 6.44169966E-09-4.28589389E-13 2 +-1.80126871E+04-1.71928653E+02-6.13256250E+00 1.99064397E-01-1.33897977E-04 3 + 4.52303239E-08-6.20148014E-12-2.57157529E+03 7.36492775E+01 4 + +! Thermo library: DFT_QCI_thermo +C1(26) H 4C 1 G 100.000 5000.000 1010.11 1 + 1.24011350E+00 1.07229131E-02-4.11807222E-06 7.43558444E-10-5.11687115E-14 2 +-9.73379119E+03 1.21909164E+01 4.22004721E+00-6.48431001E-03 2.94633885E-05 3 +-2.67190424E-08 8.05725547E-12-1.00599682E+04-8.50149459E-01 4 + +! Thermo library: DFT_QCI_thermo +C2(27) H 6C 2 G 100.000 5000.000 981.60 1 + 3.34693439E+00 1.61750626E-02-6.00968943E-06 1.09623640E-09-7.72316078E-14 2 +-1.20941846E+04 3.10420074E+00 3.74673587E+00 4.51424950E-05 4.07975448E-05 3 +-4.57429735E-08 1.56849582E-11-1.14740725E+04 4.74129584E+00 4 + +! Thermo library: DFT_QCI_thermo +C3(28) H 8C 3 G 100.000 5000.000 989.99 1 + 5.60440043E+00 2.19528785E-02-8.22080610E-06 1.50103993E-09-1.05635358E-13 2 +-1.58394038E+04-6.22623300E+00 3.06336167E+00 1.29214561E-02 3.47032808E-05 3 +-4.70946154E-08 1.71384141E-11-1.43905789E+04 1.07835592E+01 4 + +! Thermo library: DFT_QCI_thermo +C4(29) H 10C 4 G 100.000 5000.000 1147.60 1 + 6.78903089E+00 3.03598162E-02-1.21262050E-05 2.19945025E-09-1.50289312E-13 2 +-1.91057969E+04-1.17329103E+01 2.16918413E+00 3.43904632E-02-1.61564236E-06 3 +-1.30726562E-08 5.17350451E-12-1.72505136E+04 1.46546701E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +C5(30) H 12C 5 G 100.000 5000.000 1075.13 1 + 9.02380101E+00 3.65684429E-02-1.45852365E-05 2.67665851E-09-1.85598887E-13 2 +-2.28781102E+04-2.19931180E+01 1.56222592E+00 4.43730470E-02 2.36811354E-06 3 +-2.51000991E-08 1.02877915E-11-2.01203100E+04 1.99090398E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +C6(31) H 14C 6 G 100.000 5000.000 1144.98 1 + 1.10309124E+01 4.31954998E-02-1.73945734E-05 3.17573893E-09-2.18143675E-13 2 +-2.65045157E+04-3.11327735E+01 7.93255498E-01 6.05340554E-02-1.59686828E-05 3 +-1.17104882E-08 6.10125636E-12-2.29522853E+04 2.49186102E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + +! group(Cs-CsHHH) +C7(32) H 16C 7 G 100.000 5000.000 1262.73 1 + 1.38377915E+01 4.85945016E-02-1.95474548E-05 3.52837178E-09-2.39064676E-13 2 +-3.05141556E+04-4.48642836E+01-2.91681405E-03 7.69373649E-02-3.48025563E-05 3 + 1.86095180E-09 2.01573617E-12-2.57829342E+04 3.00312148E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cs-CsHHH) +C8(33) H 18C 8 G 100.000 5000.000 1950.39 1 + 2.30699897E+01 4.49237816E-02-1.71567286E-05 2.91725571E-09-1.86477663E-13 2 +-3.79533974E+04-9.60967099E+01-8.85253472E-01 9.40525134E-02-5.49401942E-05 3 + 1.58319910E-08-1.84186830E-12-2.86089074E+04 3.54764932E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +C9(34) H 20C 9 G 100.000 5000.000 1842.89 1 + 2.27910969E+01 5.47881799E-02-2.15936270E-05 3.76275623E-09-2.45529748E-13 2 +-4.03598329E+04-9.18966157E+01-1.37037582E+00 1.07230334E-01-6.42780006E-05 3 + 1.92037335E-08-2.34018195E-12-3.14543747E+04 3.94394695E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +C10(35) H 22C 10 G 100.000 5000.000 1753.74 1 + 2.27562749E+01 6.43989451E-02-2.59402712E-05 4.59541085E-09-3.03992073E-13 2 +-4.29383112E+04-8.91915753E+01-1.87595607E+00 1.20581277E-01-7.39939940E-05 3 + 2.28626031E-08-2.90803314E-12-3.42986299E+04 4.34818026E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +C11(36) H 24C 11 G 100.000 5000.000 1679.18 1 + 2.29021599E+01 7.38127492E-02-3.02125174E-05 5.41653437E-09-3.61842759E-13 2 +-4.56388648E+04-8.75855232E+01-2.39889802E+00 1.34083027E-01-8.40517633E-05 3 + 2.67918349E-08-3.54425735E-12-3.71418934E+04 4.75910320E+01 4 + +! Thermo library: DFT_QCI_thermo +C2ene(37) H 4C 2 G 100.000 5000.000 946.01 1 + 4.59014385E+00 8.72736287E-03-2.66501161E-06 4.81729162E-10-3.60705907E-14 2 + 4.12705149E+03-3.32414537E+00 3.98878405E+00-6.74742250E-03 5.04408899E-05 3 +-5.70759209E-08 2.04951670E-11 5.04704648E+03 3.80485468E+00 4 + +! Thermo library: DFT_QCI_thermo +C3ene(38) H 6C 3 G 100.000 5000.000 983.75 1 + 5.36755173E+00 1.70743019E-02-6.35107626E-06 1.16619529E-09-8.27620279E-14 2 +-4.87138326E+02-4.54467529E+00 3.31912102E+00 8.17958674E-03 3.34736123E-05 3 +-4.36193684E-08 1.58213364E-11 7.49325328E+02 9.54025058E+00 4 + +! Thermo library: DFT_QCI_thermo +C4ene(39) H 8C 4 G 100.000 5000.000 1007.28 1 + 7.20517168E+00 2.36361568E-02-9.03150028E-06 1.65392666E-09-1.16019260E-13 2 +-3.79733937E+03-1.24426257E+01 2.58772906E+00 2.32777969E-02 1.93412349E-05 3 +-3.55496333E-08 1.36906009E-11-1.91872926E+03 1.45750618E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +C5ene(40) H 10C 5 G 100.000 5000.000 1027.61 1 + 9.28066727E+00 3.04041843E-02-1.19375515E-05 2.20663682E-09-1.55066895E-13 2 +-7.48742226E+03-2.18213205E+01 1.90149590E+00 3.62536347E-02 1.29132050E-05 3 +-3.55766634E-08 1.43067501E-11-4.76309683E+03 1.98563431E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds- +! CdsHH) +C6ene(41) H 12C 6 G 100.000 5000.000 1073.47 1 + 1.09452111E+01 3.75730749E-02-1.50431194E-05 2.77295385E-09-1.93020720E-13 2 +-1.09558069E+04-2.90055158E+01 1.14823843E+00 5.22685527E-02-5.10147953E-06 3 +-2.23279565E-08 1.00605363E-11-7.59580345E+03 2.48069885E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds- +! CdsCsH) + group(Cds-CdsHH) +C7ene(42) H 14C 7 G 100.000 5000.000 1137.87 1 + 1.29448813E+01 4.42102095E-02-1.78572583E-05 3.27300063E-09-2.25635477E-13 2 +-1.45781742E+04-3.81015599E+01 3.77000199E-01 6.84581137E-02-2.35458993E-05 3 +-8.78916695E-09 5.80698771E-12-1.04276840E+04 2.98245651E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs- +! CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +C8ene(43) H 16C 8 G 100.000 5000.000 1248.81 1 + 1.57326579E+01 4.96311262E-02-2.00187569E-05 3.62701466E-09-2.46632049E-13 2 +-1.85758476E+04-5.17182159E+01-4.26647485E-01 8.49512374E-02-4.26977778E-05 3 + 5.19306335E-09 1.55005691E-12-1.32580173E+04 3.49638273E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +C9ene(44) H 18C 9 G 100.000 5000.000 1837.18 1 + 2.36091092E+01 4.77540284E-02-1.84781469E-05 3.18794946E-09-2.06656308E-13 2 +-2.52359831E+04-9.49440996E+01-1.29590622E+00 1.01977621E-01-6.27493197E-05 3 + 1.92525987E-08-2.39266930E-12-1.60848404E+04 4.03566158E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +C10ene(45) H 20C 10 G 100.000 5000.000 1756.10 1 + 2.37487315E+01 5.71040579E-02-2.26879186E-05 3.99045501E-09-2.62747731E-13 2 +-2.79015212E+04-9.32465304E+01-1.79680893E+00 1.15290872E-01-7.23889412E-05 3 + 2.28583546E-08-2.94879131E-12-1.89293903E+04 4.43805872E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) +C11ene(46) H 22C 11 G 100.000 5000.000 1687.43 1 + 2.40182233E+01 6.63235803E-02-2.68543333E-05 4.78761395E-09-3.18673708E-13 2 +-3.06596909E+04-9.23471782E+01-2.31376827E+00 1.28742756E-01-8.23403585E-05 3 + 2.67089331E-08-3.56641197E-12-2.17730143E+04 4.84665278E+01 4 + +! Thermo library: DFT_QCI_thermo +METHYL(47) H 3C 1 G 100.000 5000.000 660.42 1 + 3.22169635E+00 5.22645901E-03-1.64124724E-06 2.58224163E-10-1.62579015E-14 2 + 1.65213097E+04 3.53937799E+00 3.94800620E+00 8.27582862E-04 8.34938103E-06 3 +-9.82643784E-09 3.80108489E-12 1.64253714E+04 3.36650301E-01 4 + +! Thermo library: DFT_QCI_thermo +ETHYL(48) H 5C 2 G 100.000 5000.000 967.56 1 + 4.21409272E+00 1.22658264E-02-4.37067853E-06 7.87987208E-10-5.56039758E-14 2 + 1.24800864E+04 1.53827382E+00 3.69275661E+00 1.87275966E-03 3.11950587E-05 3 +-3.71211736E-08 1.32026945E-11 1.31683444E+04 7.07155029E+00 4 + +! Thermo library: DFT_QCI_thermo +PROPYL(49) H 7C 3 G 100.000 5000.000 984.46 1 + 6.16543461E+00 1.84494574E-02-6.79029262E-06 1.23049161E-09-8.63865961E-14 2 + 9.09505987E+03-6.67606845E+00 3.02815489E+00 1.47023398E-02 2.40509586E-05 3 +-3.66738136E-08 1.38611294E-11 1.05120547E+04 1.24698738E+01 4 + +! Thermo library: DFT_QCI_thermo +BUTYL(50) H 9C 4 G 100.000 5000.000 1050.57 1 + 7.59590873E+00 2.60842133E-02-1.01718529E-05 1.85188930E-09-1.28169345E-13 2 + 5.71637129E+03-1.26365779E+01 2.25388178E+00 3.16763418E-02 2.89994065E-06 3 +-1.98048783E-08 8.20502941E-12 7.65264291E+03 1.72724556E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +PENTYL(51) H 11C 5 G 100.000 5000.000 1123.45 1 + 9.06510525E+00 3.38791598E-02-1.35994439E-05 2.48445382E-09-1.70983906E-13 2 + 1.91839405E+03-1.89381189E+01 1.58666946E+00 4.52265008E-02-8.34952219E-06 3 +-1.27368321E-08 5.91011219E-12 4.56295576E+03 2.23029236E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + +! radical(RCCJ) +HEXYL(52) H 13C 6 G 100.000 5000.000 1257.31 1 + 1.17154720E+01 3.95169234E-02-1.58793144E-05 2.86530615E-09-1.94137867E-13 2 +-2.01562161E+03-3.17698669E+01 7.95704128E-01 6.15831114E-02-2.70845589E-05 3 + 7.89473614E-10 1.81273199E-12 1.73205137E+03 2.73958128E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + +! group(Cs-CsHHH) + radical(RCCJ) +HEPTYL(53) H 15C 7 G 100.000 5000.000 1942.07 1 + 1.94310359E+01 3.80067667E-02-1.45793002E-05 2.48701987E-09-1.59403580E-13 2 +-8.65349448E+03-7.41649459E+01-2.36945761E-02 7.80769517E-02-4.55284515E-05 3 + 1.31111559E-08-1.52703721E-12-1.09702252E+03 3.26060002E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +OCTYL(54) H 17C 8 G 100.000 5000.000 1813.29 1 + 1.91778818E+01 4.78560894E-02-1.90172316E-05 3.33420511E-09-2.18674741E-13 2 +-1.10834639E+04-7.01315728E+01-5.13509786E-01 9.12939171E-02-5.49500312E-05 3 + 1.65450774E-08-2.04006580E-12-3.94220615E+03 3.65872474E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +NONYL(55) H 19C 9 G 100.000 5000.000 1710.81 1 + 1.92081859E+01 5.74045989E-02-2.33450322E-05 4.16501741E-09-2.77132038E-13 2 +-1.37098506E+04-6.78292907E+01-1.02748919E+00 1.04717126E-01-6.48276212E-05 3 + 2.03299183E-08-2.63930399E-12-6.78597522E+03 4.06620220E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +DECYL(56) H 21C 10 G 100.000 5000.000 1628.33 1 + 1.94376268E+01 6.67290511E-02-2.75847710E-05 4.98143151E-09-3.34763243E-13 2 +-1.64671604E+04-6.67323687E+01-1.56103732E+00 1.18312653E-01-7.51032936E-05 3 + 2.44364513E-08-3.32173896E-12-9.62864769E+03 4.48119324E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(RCCJ) +UDECYL(57) H 23C 11 G 100.000 5000.000 1561.22 1 + 1.98133508E+01 7.58798927E-02-3.17519784E-05 5.78508176E-09-3.91590614E-13 2 +-1.93160557E+04-6.65135747E+01-2.11019513E+00 1.32049512E-01-8.57183761E-05 3 + 2.88293467E-08-4.08165173E-12-1.24704780E+04 4.90213529E+01 4 + +! Thermo group additivity estimation: group(Cs-CbHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! ring(Benzene) + radical(Benzyl_P) +BENZYL(58) H 7C 7 G 100.000 5000.000 977.88 1 + 1.37265001E+01 2.33539089E-02-8.65715876E-06 1.66950309E-09-1.24953783E-13 2 + 1.89037363E+04-5.10748041E+01 1.92000286E+00 2.82083578E-02 5.05306762E-05 3 +-8.41096858E-08 3.34189485E-11 2.32897503E+04 1.62403135E+01 4 + +! Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + ring(Benzene) + radical(RCCJ) +EBZYL(59) H 9C 8 G 100.000 5000.000 992.04 1 + 1.44822725E+01 3.09631542E-02-1.19516673E-05 2.28492455E-09-1.67400925E-13 2 + 2.09821039E+04-4.98809225E+01 1.37120331E+00 3.96722539E-02 4.16454382E-05 3 +-7.86008129E-08 3.15232232E-11 2.57562309E+04 2.42187388E+01 4 + +! Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + ring(Benzene) + radical(Benzyl_S) +EBZYL2(60) H 9C 8 G 100.000 5000.000 1301.32 1 + 1.23896684E+01 4.04481892E-02-1.97804651E-05 3.89141065E-09-2.75196986E-13 2 + 1.40577015E+04-4.55750334E+01 1.36505412E+00 4.93376890E-02-1.21267229E-06 3 +-2.03825233E-08 7.22402478E-12 1.90436376E+04 1.86486132E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ) +A3yl(61) H 11C 9 G 100.000 5000.000 1009.80 1 + 1.59110317E+01 3.85148977E-02-1.52707153E-05 2.90042626E-09-2.09357598E-13 2 + 1.76188845E+04-5.57260453E+01 6.35628701E-01 5.55042493E-02 2.41376252E-05 3 +-6.57950565E-08 2.73637961E-11 2.29227382E+04 2.91043844E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ) +A4yl(62) H 13C 10 G 100.000 5000.000 1029.86 1 + 1.74204880E+01 4.59347418E-02-1.85158560E-05 3.49883774E-09-2.49919500E-13 2 + 1.42199850E+04-6.20288607E+01-1.06207174E-01 7.14012093E-02 6.44978165E-06 3 +-5.28342592E-08 2.31767161E-11 2.00895223E+04 3.40130221E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ) +A5yl(63) H 15C 11 G 100.000 5000.000 1052.96 1 + 1.90326024E+01 5.31882547E-02-2.16684007E-05 4.07594200E-09-2.88748998E-13 2 + 1.07751753E+04-6.89149288E+01-8.55187710E-01 8.73708971E-02-1.14330242E-05 3 +-3.97156123E-08 1.89671866E-11 1.72566253E+04 3.89479994E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + +! group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ) +A6yl(64) H 17C 12 G 100.000 5000.000 1080.27 1 + 2.07824146E+01 6.02207629E-02-2.46987782E-05 4.62508393E-09-3.25314310E-13 2 + 7.26802360E+03-7.65847882E+01-1.61287867E+00 1.03427926E-01-2.95444745E-05 3 +-2.64185224E-08 1.47351392E-11 1.44241216E+04 4.39151956E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + +! group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(RCCJ) +A7yl(65) H 19C 13 G 100.000 5000.000 1113.87 1 + 2.27289765E+01 6.69409063E-02-2.75578915E-05 5.13526823E-09-3.58740213E-13 2 + 3.67053073E+03-8.53769674E+01-2.38180303E+00 1.19595915E-01-4.79399876E-05 3 +-1.29061580E-08 1.04777221E-11 1.15921319E+04 4.89240876E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + +! radical(RCCJ) +A8yl(66) H 21C 14 G 100.000 5000.000 1157.84 1 + 2.49857460E+01 7.31748998E-02-3.01530560E-05 5.58585904E-09-3.87391573E-13 2 +-7.18011196E+01-9.59431778E+01-3.16658445E+00 1.35918344E-01-6.67238054E-05 3 + 8.96832906E-10 6.18410900E-12 8.76087940E+03 5.39920446E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! ring(Benzene) + radical(RCCJ) +A9yl(67) H 23C 15 G 100.000 5000.000 1222.96 1 + 2.78403687E+01 7.84868278E-02-3.22536502E-05 5.92582460E-09-4.07244089E-13 2 +-4.09908873E+03-1.09939186E+02-3.97914545E+00 1.52509879E-01-8.61869923E-05 3 + 1.52337713E-08 1.79737141E-12 5.93094038E+03 5.91637099E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-CsHHH) + group(Cb-Cs) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + ring(Benzene) + radical(RCCJ) +A10yl(68) H 25C 16 G 100.000 5000.000 1752.58 1 + 3.89373745E+01 7.17102339E-02-2.81125369E-05 4.90977031E-09-3.21665911E-13 2 +-1.23223298E+04-1.71692868E+02-5.10824003E+00 1.72238314E-01-1.14153125E-04 3 + 3.76390793E-08-4.99042613E-12 3.11627133E+03 6.55150094E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +! + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) +A3ene(69) H 10C 9 G 100.000 5000.000 979.10 1 + 1.60992900E+01 3.49715231E-02-1.29823425E-05 2.46454054E-09-1.81533154E-13 2 + 8.27601303E+03-6.26564059E+01 1.15199003E+00 3.99333686E-02 6.53678595E-05 3 +-1.09408311E-07 4.33271137E-11 1.38921427E+04 2.28727299E+01 4 + +! Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) +A4ene(70) H 12C 10 G 100.000 5000.000 1006.12 1 + 1.80177415E+01 4.18476033E-02-1.65157479E-05 3.14363723E-09-2.27738312E-13 2 + 4.64119119E+03-6.70849892E+01 1.85766489E-01 6.26546232E-02 2.71372504E-05 3 +-7.52610930E-08 3.15489373E-11 1.07645042E+04 3.16511522E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) +A5ene(71) H 14C 11 G 100.000 5000.000 1023.08 1 + 1.95055335E+01 4.93026621E-02-1.97805391E-05 3.74657848E-09-2.68669011E-13 2 + 1.25193781E+03-7.32648011E+01-5.54668990E-01 7.85376596E-02 9.48457486E-06 3 +-6.23238814E-08 2.73613117E-11 7.93122567E+03 3.65546086E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds- +! CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) +A6ene(72) H 16C 12 G 100.000 5000.000 1042.20 1 + 2.10767705E+01 5.66220831E-02-2.29696397E-05 4.33207117E-09-3.08179067E-13 2 +-2.17447793E+03-7.99184080E+01-1.30121727E+00 9.44835099E-02-8.33948878E-06 3 +-4.92426803E-08 2.31497348E-11 5.09821892E+03 4.14805588E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) +! + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) +A7ene(73) H 18C 13 G 100.000 5000.000 1064.13 1 + 2.27539194E+01 6.37707287E-02-2.60640129E-05 4.89582545E-09-3.45925363E-13 2 +-5.64855846E+03-8.71743307E+01-2.05484852E+00 1.10501035E-01-2.63541623E-05 3 +-3.60083377E-08 1.89163386E-11 2.26553011E+03 4.64326576E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) +A8ene(74) H 20C 14 G 100.000 5000.000 1089.96 1 + 2.45722765E+01 7.06936670E-02-2.90340038E-05 5.43117693E-09-3.81375963E-13 2 +-9.18691313E+03-9.52346794E+01-2.81718875E+00 1.26605646E-01-4.45964140E-05 3 +-2.25951540E-08 1.46585048E-11-5.66763768E+02 5.14169965E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + +! ring(Benzene) +A9ene(75) H 22C 15 G 100.000 5000.000 1121.49 1 + 2.65897300E+01 7.73015786E-02-3.18317101E-05 5.92741458E-09-4.13679306E-13 2 +-1.28170864E+04-1.04431492E+02-3.59070914E+00 1.42820567E-01-6.31214085E-05 3 +-8.96494927E-09 1.03721231E-11-3.39854427E+03 5.64428536E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + +! group(Cds-CdsHH) + ring(Benzene) +A10ene(76) H 24C 16 G 100.000 5000.000 1162.33 1 + 2.89180808E+01 8.34232588E-02-3.43658334E-05 6.36421203E-09-4.41224788E-13 2 +-1.65928095E+04-1.15407007E+02-4.38029595E+00 1.59192708E-01-8.20468305E-05 3 + 4.97678938E-09 6.03769522E-12-6.22957725E+03 6.15285173E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) +! + radical(C=CCJC=C-cyclohexadiene) +C18H31(86) H 31C 18 G 100.000 5000.000 1171.88 1 + 3.03653031E+01 8.67411910E-02-2.28773897E-05 2.92956250E-09-1.51111304E-13 2 +-2.16433948E+04-1.09965661E+02-7.65704524E+00 2.40990032E-01-2.51632129E-04 3 + 1.50880976E-07-3.55146804E-11-1.44118527E+04 7.23329709E+01 4 + +! Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + +! radical(Allyl_P) +C5H9(283) H 9C 5 G 100.000 5000.000 999.84 1 + 1.02289336E+01 2.64698937E-02-1.01084310E-05 1.86962850E-09-1.32725657E-13 2 + 9.04332829E+03-2.68360493E+01 1.97338047E+00 3.36990315E-02 1.77495402E-05 3 +-4.25115164E-08 1.74168635E-11 1.19836906E+04 1.94394858E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group +! (Cds-CdsCsH) + radical(Allyl_P) +C6H11(289) H 11C 6 G 100.000 5000.000 1034.49 1 + 1.17433604E+01 3.38807086E-02-1.33481327E-05 2.46671593E-09-1.73175327E-13 2 + 5.64252759E+03-3.31664955E+01 1.22848142E+00 4.96338715E-02-7.91318859E-08 3 +-2.93558472E-08 1.31411675E-11 9.15060519E+03 2.43589953E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group +! (Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +C7H13(296) H 13C 7 G 100.000 5000.000 1079.49 1 + 1.34611933E+01 4.09629952E-02-1.64053752E-05 3.02189267E-09-2.10222094E-13 2 + 2.15038352E+03-4.06533252E+01 4.69478967E-01 6.57121093E-02-1.82925000E-05 3 +-1.58856073E-08 8.81728082E-12 6.31815142E+03 2.93305221E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs +! -(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +C8H15(304) H 15C 8 G 100.000 5000.000 1144.85 1 + 1.55524006E+01 4.74536123E-02-1.91386727E-05 3.50346029E-09-2.41341980E-13 2 +-1.51362498E+03-5.02707980E+01-3.11065452E-01 8.20035099E-02-3.70547566E-05 3 +-1.99120195E-09 4.43662958E-12 3.48668458E+03 3.43819949E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs- +! CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +C9H17(313) H 17C 9 G 100.000 5000.000 1274.69 1 + 1.87202219E+01 5.22856211E-02-2.09830531E-05 3.78631318E-09-2.56663707E-13 2 +-5.69159297E+03-6.60660916E+01-1.14303294E+00 9.87957824E-02-5.70967375E-05 3 + 1.29369488E-08-1.41687677E-13 6.57645643E+02 3.96252631E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +S(323) H 19C 10 G 100.000 5000.000 1722.41 1 + 2.46822575E+01 5.31301916E-02-2.08138447E-05 3.63951295E-09-2.39066030E-13 2 +-1.13379929E+04-9.81325307E+01-1.92137823E+00 1.14913168E-01-7.46195007E-05 3 + 2.44654483E-08-3.26188660E-12-2.17361171E+03 4.46794128E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) +S(334) H 21C 11 G 100.000 5000.000 1663.69 1 + 2.51248188E+01 6.21058959E-02-2.48582127E-05 4.41078961E-09-2.93017690E-13 2 +-1.41889248E+04-9.82438562E+01-2.43966352E+00 1.28379072E-01-8.46108379E-05 3 + 2.83546230E-08-3.89102168E-12-5.01718163E+03 4.87701846E+01 4 + +! Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + +! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cds-CdsHH) + ring(Benzene) + radical(Allyl_S) +S(345) H 11C 10 G 100.000 5000.000 1000.55 1 + 1.80171661E+01 3.94340560E-02-1.55401760E-05 2.97821232E-09-2.17450611E-13 2 + 2.15715370E+04-6.83848163E+01 3.94332988E-01 5.73118891E-02 3.64768493E-05 3 +-8.41980527E-08 3.46867890E-11 2.77296634E+04 2.97957513E+01 4 + +! Thermo group additivity estimation: group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cb-Cs) + group(Cds-CdsCsH) + group +! (Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Allyl_P) +S(353) H 13C 11 G 100.000 5000.000 1009.68 1 + 2.04509257E+01 4.53726652E-02-1.79536546E-05 3.41005751E-09-2.46365675E-13 2 + 1.77840912E+04-7.82629787E+01-4.83745590E-01 7.59957612E-02 1.42696405E-05 3 +-6.91816210E-08 3.04335467E-11 2.46780534E+04 3.61411121E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cb-Cs) + group(Cds- +! CdsCsH) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + radical(Allyl_P) +S(362) H 15C 12 G 100.000 5000.000 1026.41 1 + 2.19591820E+01 5.27940647E-02-2.11994970E-05 4.00860161E-09-2.86936539E-13 2 + 1.43858574E+04-8.45587317E+01-1.22651662E+00 9.19047386E-02-3.46503080E-06 3 +-5.61529139E-08 2.62142545E-11 2.18448768E+04 4.10530401E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CbCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group +! (Cb-Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + ring(Benzene) + +! radical(Allyl_P) +S(372) H 17C 13 G 100.000 5000.000 1045.30 1 + 2.35526750E+01 6.00770955E-02-2.43682007E-05 4.58937646E-09-3.26061475E-13 2 + 1.09495980E+04-9.13385793E+01-1.97552543E+00 1.07877805E-01-2.13747648E-05 3 +-4.29762224E-08 2.19694415E-11 1.90119779E+04 4.59879247E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +S(1328) H 22C 11 G 100.000 5000.000 1690.21 1 + 2.23245693E+01 6.89413282E-02-2.82911742E-05 5.07638394E-09-3.39146999E-13 2 +-3.14998728E+04-8.33268567E+01-2.05546838E+00 1.26638355E-01-7.94951598E-05 3 + 2.52726730E-08-3.32639073E-12-2.32583911E+04 4.70886776E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + +! group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) +S(1529) H 21C 11 G 100.000 5000.000 1757.82 1 + 2.41131595E+01 6.39007340E-02-2.59579058E-05 4.61577853E-09-3.05895397E-13 2 +-1.54804532E+04-9.49939963E+01-2.04497214E+00 1.23423912E-01-7.67500761E-05 3 + 2.38788222E-08-3.04547748E-12-6.28406452E+03 4.59593738E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +S(1554) H 22C 11 G 100.000 5000.000 1758.15 1 + 2.60036140E+01 6.29989699E-02-2.50167174E-05 4.39821455E-09-2.89492755E-13 2 +-3.30998283E+04-1.04088073E+02-2.42977675E+00 1.27688093E-01-8.02073212E-05 3 + 2.53256739E-08-3.26526121E-12-2.31017616E+04 4.91305821E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) +S(1595) H 21C 11 G 100.000 5000.000 1814.60 1 + 2.77539230E+01 5.80655982E-02-2.27595817E-05 3.95770582E-09-2.58023864E-13 2 +-1.70830789E+04-1.15571951E+02-2.43550566E+00 1.24611935E-01-7.77674325E-05 3 + 2.41666063E-08-3.04216956E-12-6.12648352E+03 4.80640997E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +S(1622) H 22C 11 G 100.000 5000.000 1758.15 1 + 2.60036140E+01 6.29989699E-02-2.50167174E-05 4.39821455E-09-2.89492755E-13 2 +-3.30998283E+04-1.04088073E+02-2.42977675E+00 1.27688093E-01-8.02073212E-05 3 + 2.53256739E-08-3.26526121E-12-2.31017616E+04 4.91305821E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) +S(1663) H 21C 11 G 100.000 5000.000 1814.60 1 + 2.77539230E+01 5.80655982E-02-2.27595817E-05 3.95770582E-09-2.58023864E-13 2 +-1.70830789E+04-1.15571951E+02-2.43550566E+00 1.24611935E-01-7.77674325E-05 3 + 2.41666063E-08-3.04216956E-12-6.12648352E+03 4.80640997E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) +S(1690) H 22C 11 G 100.000 5000.000 1758.15 1 + 2.60036140E+01 6.29989699E-02-2.50167174E-05 4.39821455E-09-2.89492755E-13 2 +-3.30998283E+04-1.04088073E+02-2.42977675E+00 1.27688093E-01-8.02073212E-05 3 + 2.53256739E-08-3.26526121E-12-2.31017616E+04 4.91305821E+01 4 + +! Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds- +! Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_S) +S(1731) H 21C 11 G 100.000 5000.000 1814.60 1 + 2.77539230E+01 5.80655982E-02-2.27595817E-05 3.95770582E-09-2.58023864E-13 2 +-1.70830789E+04-1.16265098E+02-2.43550566E+00 1.24611935E-01-7.77674325E-05 3 + 2.41666063E-08-3.04216956E-12-6.12648352E+03 4.73709525E+01 4 + +END + + + +REACTIONS KCAL/MOLE MOLES + +! Reaction index: Chemkin #1; RMG #1 +! Template reaction: R_Recombination +! Flux pairs: A9yl(67), PDD(1); PROPYL(49), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A9yl(67)+PROPYL(49)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #2; RMG #2 +! Template reaction: R_Recombination +! Flux pairs: A10yl(68), PDD(1); ETHYL(48), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A10yl(68)+ETHYL(48)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #3; RMG #4 +! Template reaction: R_Recombination +! Flux pairs: A8yl(66), PDD(1); BUTYL(50), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A8yl(66)+BUTYL(50)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #4; RMG #6 +! Template reaction: R_Recombination +! Flux pairs: A7yl(65), PDD(1); PENTYL(51), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A7yl(65)+PENTYL(51)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #5; RMG #8 +! Template reaction: R_Recombination +! Flux pairs: A6yl(64), PDD(1); HEXYL(52), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A6yl(64)+HEXYL(52)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #6; RMG #10 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), PDD(1); HEPTYL(53), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+HEPTYL(53)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #7; RMG #12 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), PDD(1); OCTYL(54), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+OCTYL(54)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #8; RMG #14 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), PDD(1); NONYL(55), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +NONYL(55)+A3yl(61)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #9; RMG #16 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), PDD(1); DECYL(56), PDD(1); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +DECYL(56)+EBZYL(59)=PDD(1) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #10; RMG #18 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), PDD(1); UDECYL(57), PDD(1); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +UDECYL(57)+BENZYL(58)=PDD(1) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #11; RMG #30 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD11(24)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #12; RMG #34 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD10(23)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #13; RMG #38 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD9(22)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #14; RMG #42 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD8(21)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #15; RMG #46 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD7(20)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #16; RMG #50 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD6(19)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #17; RMG #54 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD5(18)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #18; RMG #58 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD4(17)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #19; RMG #62 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD3(16)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #20; RMG #66 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD2(15)=PDD(1)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #21; RMG #70 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD1(14)=PDD(1)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #22; RMG #74 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+RAD12(25)=PDD(1)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #23; RMG #89 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: STYRENE(3), RAD1(14); DECYL(56), RAD1(14); +! From training reaction 75 used for Cds-HH_Cds-CbH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-CbH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +DECYL(56)+STYRENE(3)=RAD1(14) 2.360060e+02 2.788 3.686 + +! Reaction index: Chemkin #24; RMG #93 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A3ene(69), RAD2(15); NONYL(55), RAD2(15); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A3ene(69)+NONYL(55)=RAD2(15) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #25; RMG #97 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A4ene(70), RAD3(16); OCTYL(54), RAD3(16); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A4ene(70)+OCTYL(54)=RAD3(16) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #26; RMG #98 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C11ene(46), RAD3(16); BENZYL(58), RAD3(16); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CbHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +C11ene(46)+BENZYL(58)=RAD3(16) 1.030000e+04 2.410 9.280 + +! Reaction index: Chemkin #27; RMG #101 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A5ene(71), RAD4(17); HEPTYL(53), RAD4(17); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A5ene(71)+HEPTYL(53)=RAD4(17) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #28; RMG #102 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C10ene(45), RAD4(17); EBZYL(59), RAD4(17); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +C10ene(45)+EBZYL(59)=RAD4(17) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #29; RMG #105 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A6ene(72), RAD5(18); HEXYL(52), RAD5(18); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A6ene(72)+HEXYL(52)=RAD5(18) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #30; RMG #106 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C9ene(44), RAD5(18); A3yl(61), RAD5(18); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +C9ene(44)+A3yl(61)=RAD5(18) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #31; RMG #109 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A7ene(73), RAD6(19); PENTYL(51), RAD6(19); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A7ene(73)+PENTYL(51)=RAD6(19) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #32; RMG #110 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C8ene(43), RAD6(19); A4yl(62), RAD6(19); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A4yl(62)+C8ene(43)=RAD6(19) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #33; RMG #113 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A8ene(74), RAD7(20); BUTYL(50), RAD7(20); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A8ene(74)+BUTYL(50)=RAD7(20) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #34; RMG #114 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C7ene(42), RAD7(20); A5yl(63), RAD7(20); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A5yl(63)+C7ene(42)=RAD7(20) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #35; RMG #117 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A9ene(75), RAD8(21); PROPYL(49), RAD8(21); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A9ene(75)+PROPYL(49)=RAD8(21) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #36; RMG #118 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C6ene(41), RAD8(21); A6yl(64), RAD8(21); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A6yl(64)+C6ene(41)=RAD8(21) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #37; RMG #121 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A10ene(76), RAD9(22); ETHYL(48), RAD9(22); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A10ene(76)+ETHYL(48)=RAD9(22) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #38; RMG #122 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C5ene(40), RAD9(22); A7yl(65), RAD9(22); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A7yl(65)+C5ene(40)=RAD9(22) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #39; RMG #125 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C4ene(39), RAD10(23); A8yl(66), RAD10(23); +! Estimated using an average for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A8yl(66)+C4ene(39)=RAD10(23) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #40; RMG #129 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C3ene(38), RAD11(24); A9yl(67), RAD11(24); +! From training reaction 238 used for Cds-HH_Cds-Cs\H3/H;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] +! Euclidian distance = 0 +! family: R_Addition_MultipleBond +A9yl(67)+C3ene(38)=RAD11(24) 2.130000e+03 2.410 4.750 + +! Reaction index: Chemkin #41; RMG #131 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), RAD12(25); A10yl(68), RAD12(25); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A10yl(68)+C2ene(37)=RAD12(25) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #42; RMG #134 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), PROPYL(49); METHYL(47), PROPYL(49); +! Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] +! family: R_Addition_MultipleBond +METHYL(47)+C2ene(37)=PROPYL(49) 4.180000e+04 2.410 5.630 + +! Reaction index: Chemkin #43; RMG #136 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), BUTYL(50); ETHYL(48), BUTYL(50); +! Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! family: R_Addition_MultipleBond +ETHYL(48)+C2ene(37)=BUTYL(50) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #44; RMG #138 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), PENTYL(51); PROPYL(49), PENTYL(51); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +PROPYL(49)+C2ene(37)=PENTYL(51) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #45; RMG #140 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), HEXYL(52); BUTYL(50), HEXYL(52); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +BUTYL(50)+C2ene(37)=HEXYL(52) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #46; RMG #142 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), HEPTYL(53); PENTYL(51), HEPTYL(53); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +PENTYL(51)+C2ene(37)=HEPTYL(53) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #47; RMG #144 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), OCTYL(54); HEXYL(52), OCTYL(54); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +HEXYL(52)+C2ene(37)=OCTYL(54) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #48; RMG #146 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), NONYL(55); HEPTYL(53), NONYL(55); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +HEPTYL(53)+C2ene(37)=NONYL(55) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #49; RMG #148 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), DECYL(56); OCTYL(54), DECYL(56); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +OCTYL(54)+C2ene(37)=DECYL(56) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #50; RMG #150 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), UDECYL(57); NONYL(55), UDECYL(57); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +NONYL(55)+C2ene(37)=UDECYL(57) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #51; RMG #155 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: A3yl(61), C2ene(37); A3yl(61), BENZYL(58); +! Matched reaction 97 C9H11-3 <=> C2H4 + C7H7-3 in R_Addition_MultipleBond/training +! This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CbHH] +! family: R_Addition_MultipleBond +A3yl(61)=BENZYL(58)+C2ene(37) 4.390000e+09 1.100 22.881 + +! Reaction index: Chemkin #52; RMG #157 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A4yl(62); EBZYL(59), A4yl(62); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +EBZYL(59)+C2ene(37)=A4yl(62) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #53; RMG #159 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A5yl(63); A3yl(61), A5yl(63); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A3yl(61)+C2ene(37)=A5yl(63) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #54; RMG #161 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A6yl(64); A4yl(62), A6yl(64); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A4yl(62)+C2ene(37)=A6yl(64) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #55; RMG #163 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A7yl(65); A5yl(63), A7yl(65); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A5yl(63)+C2ene(37)=A7yl(65) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #56; RMG #165 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A8yl(66); A6yl(64), A8yl(66); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A6yl(64)+C2ene(37)=A8yl(66) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #57; RMG #167 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A9yl(67); A7yl(65), A9yl(67); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A7yl(65)+C2ene(37)=A9yl(67) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #58; RMG #169 +! Template reaction: R_Addition_MultipleBond +! Flux pairs: C2ene(37), A10yl(68); A8yl(66), A10yl(68); +! From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: R_Addition_MultipleBond +A8yl(66)+C2ene(37)=A10yl(68) 4.240000e+03 2.410 5.060 + +! Reaction index: Chemkin #59; RMG #173 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #60; RMG #174 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #61; RMG #175 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #62; RMG #176 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #63; RMG #177 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #64; RMG #178 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD5(18)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #65; RMG #179 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD4(17)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #66; RMG #180 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD3(16), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD3(16)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #67; RMG #181 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD2(15), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD2(15)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #68; RMG #182 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD11(24), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD11(24)+PDD(1)=RAD1(14)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #69; RMG #183 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD1(14)+PDD(1) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #70; RMG #217 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #71; RMG #218 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #72; RMG #219 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #73; RMG #220 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #74; RMG #221 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #75; RMG #222 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD5(18)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #76; RMG #223 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD4(17)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #77; RMG #224 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD3(16), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD3(16)+PDD(1)=RAD2(15)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #78; RMG #225 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD2(15)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #79; RMG #226 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD2(15); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD2(15)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #80; RMG #230 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #81; RMG #231 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #82; RMG #232 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #83; RMG #233 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #84; RMG #234 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #85; RMG #235 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD5(18)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #86; RMG #236 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD4(17)+PDD(1)=RAD3(16)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #87; RMG #237 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD3(16)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #88; RMG #238 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD3(16); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD3(16)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #89; RMG #242 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD4(17)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #90; RMG #243 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD4(17)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #91; RMG #244 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD4(17)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #92; RMG #245 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD4(17)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #93; RMG #246 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+PDD(1)=RAD4(17)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #94; RMG #247 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD5(18)+PDD(1)=RAD4(17)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #95; RMG #248 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD4(17)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #96; RMG #249 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD4(17); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD4(17)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #97; RMG #253 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD5(18); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD5(18)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #98; RMG #254 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD5(18); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD5(18)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #99; RMG #255 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD5(18); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD5(18)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #100; RMG #256 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD5(18); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD5(18)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #101; RMG #257 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD5(18); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+PDD(1)=RAD5(18)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #102; RMG #258 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD5(18)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #103; RMG #259 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD5(18); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD5(18)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #104; RMG #263 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD6(19); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD6(19)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #105; RMG #264 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD6(19); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD6(19)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #106; RMG #265 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD6(19); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD6(19)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #107; RMG #266 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD6(19); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD6(19)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #108; RMG #267 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #109; RMG #268 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD6(19); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD6(19)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #110; RMG #272 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD7(20); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD7(20)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #111; RMG #273 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD7(20); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD7(20)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #112; RMG #274 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD7(20); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD7(20)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #113; RMG #275 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #114; RMG #276 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD7(20); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD7(20)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #115; RMG #280 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD8(21); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD8(21)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #116; RMG #281 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD8(21); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD8(21)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #117; RMG #282 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #118; RMG #283 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD8(21); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD8(21)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #119; RMG #287 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD9(22); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD9(22)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #120; RMG #288 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #121; RMG #289 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD9(22); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD9(22)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #122; RMG #293 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+PDD(1)=RAD11(24)+PDD(1) 2.573748e-03 4.290 7.713 + +! Reaction index: Chemkin #123; RMG #294 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD10(23); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD10(23)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #124; RMG #298 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD11(24); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+PDD(1)=RAD11(24)+PDD(1) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #125; RMG #305 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD10(23)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #126; RMG #306 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD9(22)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #127; RMG #307 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD8(21)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #128; RMG #308 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD7(20)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #129; RMG #309 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD6(19)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #130; RMG #310 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD5(18)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #131; RMG #311 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD4(17)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #132; RMG #312 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD3(16)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #133; RMG #313 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD2(15)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #134; RMG #314 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD11(24)+C2(27) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #135; RMG #315 +! Template reaction: H_Abstraction +! Flux pairs: ETHYL(48), C2(27); PDD(1), RAD1(14); +! From training reaction 1480 used for C/H2/CbCs;C_rad/H2/Cs\H3 +! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs\H3] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +ETHYL(48)+PDD(1)=RAD1(14)+C2(27) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #136; RMG #316 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C2(27)=ETHYL(48)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #137; RMG #320 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD10(23)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #138; RMG #321 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD9(22)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #139; RMG #322 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD8(21)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #140; RMG #323 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD7(20)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #141; RMG #324 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD6(19)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #142; RMG #325 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD5(18)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #143; RMG #326 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD4(17)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #144; RMG #327 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD3(16)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #145; RMG #328 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD2(15)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #146; RMG #329 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD11(24)+C3(28) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #147; RMG #330 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD1(14)+C3(28) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #148; RMG #331 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); PDD(1), RAD12(25); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+PDD(1)=RAD12(25)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #149; RMG #335 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD10(23)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #150; RMG #336 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD9(22)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #151; RMG #337 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD8(21)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #152; RMG #338 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD7(20)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #153; RMG #339 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD6(19)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #154; RMG #340 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD5(18)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #155; RMG #341 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD4(17)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #156; RMG #342 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD3(16)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #157; RMG #343 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD2(15)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #158; RMG #344 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD11(24)+C4(29) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #159; RMG #345 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+PDD(1)=RAD1(14)+C4(29) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #160; RMG #346 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C4(29)=BUTYL(50)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #161; RMG #350 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD10(23)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #162; RMG #351 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD9(22)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #163; RMG #352 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD8(21)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #164; RMG #353 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD7(20)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #165; RMG #354 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD6(19)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #166; RMG #355 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD5(18)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #167; RMG #356 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD4(17)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #168; RMG #357 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD3(16)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #169; RMG #358 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD2(15)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #170; RMG #359 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD11(24)+C5(30) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #171; RMG #360 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+PDD(1)=RAD1(14)+C5(30) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #172; RMG #361 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C5(30)=PENTYL(51)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #173; RMG #365 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD10(23)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #174; RMG #366 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD9(22)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #175; RMG #367 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD8(21)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #176; RMG #368 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD7(20)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #177; RMG #369 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD6(19)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #178; RMG #370 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD5(18)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #179; RMG #371 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD4(17)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #180; RMG #372 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD3(16)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #181; RMG #373 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD2(15)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #182; RMG #374 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD11(24)+C6(31) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #183; RMG #375 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+PDD(1)=RAD1(14)+C6(31) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #184; RMG #376 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C6(31)=HEXYL(52)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #185; RMG #380 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD10(23)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #186; RMG #381 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD9(22)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #187; RMG #382 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD8(21)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #188; RMG #383 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD7(20)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #189; RMG #384 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD6(19)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #190; RMG #385 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD5(18)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #191; RMG #386 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD4(17)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #192; RMG #387 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD3(16)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #193; RMG #388 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD2(15)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #194; RMG #389 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD11(24)+C7(32) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #195; RMG #390 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+PDD(1)=RAD1(14)+C7(32) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #196; RMG #391 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C7(32)=HEPTYL(53)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #197; RMG #395 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD10(23)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #198; RMG #396 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD9(22)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #199; RMG #397 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD8(21)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #200; RMG #398 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD7(20)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #201; RMG #399 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD6(19)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #202; RMG #400 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD5(18)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #203; RMG #401 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD4(17)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #204; RMG #402 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD3(16)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #205; RMG #403 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD2(15)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #206; RMG #404 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD11(24)+C8(33) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #207; RMG #405 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+PDD(1)=RAD1(14)+C8(33) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #208; RMG #406 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C8(33)=OCTYL(54)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #209; RMG #410 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD10(23)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #210; RMG #411 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD9(22)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #211; RMG #412 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD8(21)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #212; RMG #413 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD7(20)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #213; RMG #414 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD6(19)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #214; RMG #415 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD5(18)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #215; RMG #416 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD4(17)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #216; RMG #417 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD3(16)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #217; RMG #418 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD2(15)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #218; RMG #419 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD11(24)+C9(34) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #219; RMG #420 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+PDD(1)=RAD1(14)+C9(34) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #220; RMG #421 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C9(34)=NONYL(55)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #221; RMG #425 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD10(23)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #222; RMG #426 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD9(22)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #223; RMG #427 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD8(21)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #224; RMG #428 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD7(20)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #225; RMG #429 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD6(19)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #226; RMG #430 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD5(18)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #227; RMG #431 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD4(17)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #228; RMG #432 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD3(16)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #229; RMG #433 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD2(15)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #230; RMG #434 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD11(24)+C10(35) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #231; RMG #435 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+PDD(1)=RAD1(14)+C10(35) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #232; RMG #436 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C10(35)=DECYL(56)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #233; RMG #440 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD10(23)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #234; RMG #441 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD9(22)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #235; RMG #442 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD8(21)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #236; RMG #443 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD7(20)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #237; RMG #444 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD6(19)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #238; RMG #445 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD5(18)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #239; RMG #446 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD4(17)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #240; RMG #447 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD3(16)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #241; RMG #448 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD2(15)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #242; RMG #449 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD11(24)+C11(36) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #243; RMG #450 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+PDD(1)=RAD1(14)+C11(36) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #244; RMG #451 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +RAD12(25)+C11(36)=UDECYL(57)+PDD(1) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #245; RMG #455 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD10(23)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #246; RMG #456 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD9(22)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #247; RMG #457 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD8(21)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #248; RMG #458 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD7(20)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #249; RMG #459 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD6(19)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #250; RMG #460 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD5(18)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #251; RMG #461 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD4(17)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #252; RMG #462 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD3(16), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD3(16)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #253; RMG #463 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD2(15), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD2(15)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #254; RMG #464 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD11(24), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD11(24)+TOLUENE(2)=BENZYL(58)+PDD(1) 8.550000e-04 4.340 6.600 + +! Reaction index: Chemkin #255; RMG #465 +! Template reaction: H_Abstraction +! Flux pairs: BENZYL(58), TOLUENE(2); PDD(1), RAD1(14); +! From training reaction 1493 used for C/H2/CbCs;C_rad/H2/Cb +! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cb] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BENZYL(58)+PDD(1)=RAD1(14)+TOLUENE(2) 2.760000e-03 4.340 10.400 + +! Reaction index: Chemkin #256; RMG #466 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+TOLUENE(2)=BENZYL(58)+PDD(1) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #257; RMG #500 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD10(23)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #258; RMG #501 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD9(22)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #259; RMG #502 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD8(21)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #260; RMG #503 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD7(20)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #261; RMG #504 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD6(19)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #262; RMG #505 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD5(18)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #263; RMG #506 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD4(17)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #264; RMG #507 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD3(16)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #265; RMG #508 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD2(15)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #266; RMG #509 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD11(24)+ETHBENZ(4) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #267; RMG #510 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+PDD(1)=RAD1(14)+ETHBENZ(4) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #268; RMG #511 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL(59); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H3/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+ETHBENZ(4)=EBZYL(59)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #269; RMG #515 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD10(23)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #270; RMG #516 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD9(22)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #271; RMG #517 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD8(21)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #272; RMG #518 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD7(20)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #273; RMG #519 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD6(19)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #274; RMG #520 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD5(18)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #275; RMG #521 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD4(17)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #276; RMG #522 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD3(16)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #277; RMG #523 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD2(15)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #278; RMG #524 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD11(24)+BENZ3(5) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #279; RMG #525 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+PDD(1)=RAD1(14)+BENZ3(5) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #280; RMG #526 +! Template reaction: H_Abstraction +! Flux pairs: BENZ3(5), A3yl(61); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ3(5)=A3yl(61)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #281; RMG #530 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD10(23)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #282; RMG #531 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD9(22)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #283; RMG #532 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD8(21)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #284; RMG #533 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD7(20)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #285; RMG #534 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD6(19)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #286; RMG #535 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD5(18)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #287; RMG #536 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD4(17)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #288; RMG #537 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD3(16)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #289; RMG #538 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD2(15)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #290; RMG #539 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD11(24)+BENZ4(6) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #291; RMG #540 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+PDD(1)=RAD1(14)+BENZ4(6) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #292; RMG #541 +! Template reaction: H_Abstraction +! Flux pairs: BENZ4(6), A4yl(62); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ4(6)=A4yl(62)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #293; RMG #545 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD10(23)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #294; RMG #546 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD9(22)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #295; RMG #547 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD8(21)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #296; RMG #548 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD7(20)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #297; RMG #549 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD6(19)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #298; RMG #550 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD5(18)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #299; RMG #551 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD4(17)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #300; RMG #552 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD3(16)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #301; RMG #553 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD2(15)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #302; RMG #554 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD11(24)+BENZ5(7) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #303; RMG #555 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+PDD(1)=RAD1(14)+BENZ5(7) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #304; RMG #556 +! Template reaction: H_Abstraction +! Flux pairs: BENZ5(7), A5yl(63); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ5(7)=A5yl(63)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #305; RMG #560 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD10(23)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #306; RMG #561 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD9(22)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #307; RMG #562 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD8(21)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #308; RMG #563 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD7(20)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #309; RMG #564 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD6(19)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #310; RMG #565 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD5(18)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #311; RMG #566 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD4(17)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #312; RMG #567 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD3(16)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #313; RMG #568 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD2(15)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #314; RMG #569 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD11(24)+BENZ6(8) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #315; RMG #570 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+PDD(1)=RAD1(14)+BENZ6(8) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #316; RMG #571 +! Template reaction: H_Abstraction +! Flux pairs: BENZ6(8), A6yl(64); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ6(8)=A6yl(64)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #317; RMG #575 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD10(23)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #318; RMG #576 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD9(22)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #319; RMG #577 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD8(21)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #320; RMG #578 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD7(20)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #321; RMG #579 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD6(19)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #322; RMG #580 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD5(18)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #323; RMG #581 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD4(17)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #324; RMG #582 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD3(16)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #325; RMG #583 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD2(15)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #326; RMG #584 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD11(24)+BENZ7(9) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #327; RMG #585 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+PDD(1)=RAD1(14)+BENZ7(9) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #328; RMG #586 +! Template reaction: H_Abstraction +! Flux pairs: BENZ7(9), A7yl(65); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ7(9)=A7yl(65)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #329; RMG #590 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD10(23)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #330; RMG #591 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD9(22)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #331; RMG #592 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD8(21)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #332; RMG #593 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD7(20)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #333; RMG #594 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD6(19)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #334; RMG #595 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD5(18)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #335; RMG #596 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD4(17)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #336; RMG #597 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD3(16)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #337; RMG #598 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD2(15)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #338; RMG #599 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD11(24)+BENZ8(10) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #339; RMG #600 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+PDD(1)=RAD1(14)+BENZ8(10) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #340; RMG #601 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ8(10)=A8yl(66)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #341; RMG #605 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD10(23)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #342; RMG #606 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD9(22)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #343; RMG #607 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD8(21)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #344; RMG #608 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD7(20)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #345; RMG #609 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD6(19)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #346; RMG #610 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD5(18)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #347; RMG #611 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD4(17)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #348; RMG #612 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD3(16)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #349; RMG #613 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD2(15)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #350; RMG #614 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD11(24)+BENZ9(11) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #351; RMG #615 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+PDD(1)=RAD1(14)+BENZ9(11) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #352; RMG #616 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ9(11)=A9yl(67)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #353; RMG #620 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD10(23)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #354; RMG #621 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD9(22)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #355; RMG #622 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD8(21)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #356; RMG #623 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD7(20)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #357; RMG #624 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD6(19)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #358; RMG #625 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD5(18)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #359; RMG #626 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD4(17)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #360; RMG #627 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD3(16)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #361; RMG #628 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD2(15)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #362; RMG #629 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD11(24)+BENZ10(12) 2.163867e-03 4.290 7.536 + +! Reaction index: Chemkin #363; RMG #630 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); PDD(1), RAD1(14); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+PDD(1)=RAD1(14)+BENZ10(12) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #364; RMG #631 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +RAD12(25)+BENZ10(12)=A10yl(68)+PDD(1) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #365; RMG #771 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD1(14), PDD(1); +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD1(14)=C2ene(37)+PDD(1) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #366; RMG #776 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD1(14)=C3ene(38)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #367; RMG #781 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD1(14)=C4ene(39)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #368; RMG #786 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD1(14)=C5ene(40)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #369; RMG #791 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD1(14)=C6ene(41)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #370; RMG #796 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD1(14)=C7ene(42)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #371; RMG #801 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD1(14)=C8ene(43)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #372; RMG #806 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD1(14)=C9ene(44)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #373; RMG #811 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD1(14)=C10ene(45)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #374; RMG #816 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD1(14)=C11ene(46)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #375; RMG #830 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD1(14)=PDD(1)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #376; RMG #835 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD1(14)=A3ene(69)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #377; RMG #840 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD1(14)=A4ene(70)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #378; RMG #845 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD1(14)=A5ene(71)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #379; RMG #850 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD1(14)=A6ene(72)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #380; RMG #855 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD1(14)=A7ene(73)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #381; RMG #860 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD1(14)=A8ene(74)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #382; RMG #865 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD1(14)=A9ene(75)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #383; RMG #870 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD1(14), PDD(1); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD1(14)=A10ene(76)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #384; RMG #926 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD2(15), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD2(15)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #385; RMG #929 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD2(15)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #386; RMG #932 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD2(15)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #387; RMG #935 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD2(15)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #388; RMG #938 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD2(15)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #389; RMG #941 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD2(15)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #390; RMG #944 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD2(15)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #391; RMG #947 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD2(15)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #392; RMG #950 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD2(15)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #393; RMG #953 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD2(15)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #394; RMG #963 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD2(15), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD2(15)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #395; RMG #966 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD2(15)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #396; RMG #969 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD2(15)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #397; RMG #972 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD2(15)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #398; RMG #975 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD2(15)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #399; RMG #978 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD2(15)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #400; RMG #981 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD2(15)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #401; RMG #984 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD2(15)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #402; RMG #987 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD2(15), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD2(15)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #403; RMG #1033 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD3(16), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD3(16)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #404; RMG #1036 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD3(16)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #405; RMG #1039 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD3(16)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #406; RMG #1042 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD3(16)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #407; RMG #1045 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD3(16)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #408; RMG #1048 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD3(16)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #409; RMG #1051 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD3(16)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #410; RMG #1054 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD3(16)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #411; RMG #1057 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD3(16)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #412; RMG #1060 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD3(16)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #413; RMG #1070 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD3(16), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD3(16)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #414; RMG #1073 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD3(16)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #415; RMG #1076 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD3(16)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #416; RMG #1079 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD3(16)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #417; RMG #1082 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD3(16)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #418; RMG #1085 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD3(16)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #419; RMG #1088 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD3(16)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #420; RMG #1091 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD3(16)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #421; RMG #1094 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD3(16), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD3(16)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #422; RMG #1136 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD4(17), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD4(17)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #423; RMG #1139 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD4(17)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #424; RMG #1142 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD4(17)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #425; RMG #1145 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD4(17)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #426; RMG #1148 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD4(17)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #427; RMG #1151 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD4(17)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #428; RMG #1154 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD4(17)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #429; RMG #1157 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD4(17)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #430; RMG #1160 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD4(17)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #431; RMG #1163 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD4(17)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #432; RMG #1173 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD4(17), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD4(17)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #433; RMG #1176 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD4(17)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #434; RMG #1179 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD4(17)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #435; RMG #1182 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD4(17)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #436; RMG #1185 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD4(17)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #437; RMG #1188 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD4(17)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #438; RMG #1191 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD4(17)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #439; RMG #1194 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD4(17)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #440; RMG #1197 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD4(17), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD4(17)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #441; RMG #1235 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD5(18), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD5(18)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #442; RMG #1238 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD5(18)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #443; RMG #1241 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD5(18)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #444; RMG #1244 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD5(18)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #445; RMG #1247 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD5(18)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #446; RMG #1250 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD5(18)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #447; RMG #1253 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD5(18)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #448; RMG #1256 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD5(18)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #449; RMG #1259 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD5(18)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #450; RMG #1262 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD5(18)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #451; RMG #1272 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD5(18), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD5(18)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #452; RMG #1275 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD5(18)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #453; RMG #1278 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD5(18)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #454; RMG #1281 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD5(18)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #455; RMG #1284 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD5(18)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #456; RMG #1287 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD5(18)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #457; RMG #1290 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD5(18)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #458; RMG #1293 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD5(18)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #459; RMG #1296 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD5(18), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD5(18)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #460; RMG #1330 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD6(19), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD6(19)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #461; RMG #1333 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD6(19)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #462; RMG #1336 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD6(19)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #463; RMG #1339 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD6(19)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #464; RMG #1342 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD6(19)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #465; RMG #1345 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD6(19)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #466; RMG #1348 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD6(19)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #467; RMG #1351 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD6(19)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #468; RMG #1354 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD6(19)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #469; RMG #1357 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD6(19)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #470; RMG #1367 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD6(19), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD6(19)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #471; RMG #1370 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD6(19)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #472; RMG #1373 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD6(19)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #473; RMG #1376 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD6(19)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #474; RMG #1379 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD6(19)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #475; RMG #1382 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD6(19)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #476; RMG #1385 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD6(19)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #477; RMG #1388 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD6(19)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #478; RMG #1391 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD6(19), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD6(19)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #479; RMG #1421 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD7(20), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD7(20)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #480; RMG #1424 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD7(20)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #481; RMG #1427 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD7(20)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #482; RMG #1430 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD7(20)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #483; RMG #1433 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD7(20)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #484; RMG #1436 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD7(20)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #485; RMG #1439 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD7(20)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #486; RMG #1442 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD7(20)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #487; RMG #1445 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD7(20)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #488; RMG #1448 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD7(20)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #489; RMG #1458 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD7(20), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD7(20)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #490; RMG #1461 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD7(20)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #491; RMG #1464 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD7(20)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #492; RMG #1467 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD7(20)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #493; RMG #1470 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD7(20)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #494; RMG #1473 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD7(20)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #495; RMG #1476 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD7(20)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #496; RMG #1479 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD7(20)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #497; RMG #1482 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD7(20), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD7(20)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #498; RMG #1508 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD8(21), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD8(21)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #499; RMG #1511 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD8(21)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #500; RMG #1514 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD8(21)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #501; RMG #1517 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD8(21)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #502; RMG #1520 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD8(21)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #503; RMG #1523 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD8(21)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #504; RMG #1526 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD8(21)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #505; RMG #1529 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD8(21)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #506; RMG #1532 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD8(21)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #507; RMG #1535 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD8(21)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #508; RMG #1545 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD8(21), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD8(21)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #509; RMG #1548 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD8(21)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #510; RMG #1551 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD8(21)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #511; RMG #1554 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD8(21)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #512; RMG #1557 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD8(21)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #513; RMG #1560 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD8(21)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #514; RMG #1563 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD8(21)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #515; RMG #1566 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD8(21)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #516; RMG #1569 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD8(21), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD8(21)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #517; RMG #1591 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD9(22), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD9(22)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #518; RMG #1594 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD9(22)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #519; RMG #1597 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD9(22)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #520; RMG #1600 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD9(22)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #521; RMG #1603 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD9(22)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #522; RMG #1606 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD9(22)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #523; RMG #1609 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD9(22)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #524; RMG #1612 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD9(22)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #525; RMG #1615 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD9(22)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #526; RMG #1618 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD9(22)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #527; RMG #1628 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD9(22), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD9(22)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #528; RMG #1631 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD9(22)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #529; RMG #1634 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD9(22)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #530; RMG #1637 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD9(22)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #531; RMG #1640 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD9(22)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #532; RMG #1643 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD9(22)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #533; RMG #1646 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD9(22)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #534; RMG #1649 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD9(22)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #535; RMG #1652 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD9(22), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD9(22)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #536; RMG #1670 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD10(23), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD10(23)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #537; RMG #1673 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD10(23)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #538; RMG #1676 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD10(23)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #539; RMG #1679 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD10(23)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #540; RMG #1682 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD10(23)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #541; RMG #1685 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD10(23)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #542; RMG #1688 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD10(23)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #543; RMG #1691 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD10(23)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #544; RMG #1694 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD10(23)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #545; RMG #1697 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD10(23)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #546; RMG #1707 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD10(23), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD10(23)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #547; RMG #1710 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD10(23)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #548; RMG #1713 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD10(23)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #549; RMG #1716 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD10(23)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #550; RMG #1719 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD10(23)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #551; RMG #1722 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD10(23)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #552; RMG #1725 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD10(23)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #553; RMG #1728 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD10(23)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #554; RMG #1731 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD10(23), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD10(23)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #555; RMG #1746 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD11(24), PDD(1); +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD11(24)=C2ene(37)+PDD(1) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #556; RMG #1749 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD11(24)=C3ene(38)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #557; RMG #1752 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD11(24)=C4ene(39)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #558; RMG #1755 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD11(24)=C5ene(40)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #559; RMG #1758 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD11(24)=C6ene(41)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #560; RMG #1761 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD11(24)=C7ene(42)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #561; RMG #1764 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD11(24)=C8ene(43)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #562; RMG #1767 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD11(24)=C9ene(44)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #563; RMG #1770 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD11(24)=C10ene(45)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #564; RMG #1773 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD11(24)=C11ene(46)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #565; RMG #1783 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD11(24), PDD(1); +! Estimated using template [C_rad/H/NonDeC;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD11(24)=PDD(1)+STYRENE(3) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #566; RMG #1786 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD11(24)=A3ene(69)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #567; RMG #1789 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD11(24)=A4ene(70)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #568; RMG #1792 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD11(24)=A5ene(71)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #569; RMG #1795 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD11(24)=A6ene(72)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #570; RMG #1798 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD11(24)=A7ene(73)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #571; RMG #1801 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD11(24)=A8ene(74)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #572; RMG #1804 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD11(24)=A9ene(75)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #573; RMG #1807 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD11(24), PDD(1); +! From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD11(24)=A10ene(76)+PDD(1) 1.026000e+14 -0.350 0.000 + +! Reaction index: Chemkin #574; RMG #1818 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); RAD12(25), PDD(1); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+RAD12(25)=C2ene(37)+PDD(1) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #575; RMG #1820 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+RAD12(25)=C3ene(38)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #576; RMG #1822 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+RAD12(25)=C4ene(39)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #577; RMG #1824 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+RAD12(25)=C5ene(40)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #578; RMG #1826 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+RAD12(25)=C6ene(41)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #579; RMG #1828 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+RAD12(25)=C7ene(42)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #580; RMG #1830 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+RAD12(25)=C8ene(43)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #581; RMG #1832 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+RAD12(25)=C9ene(44)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #582; RMG #1834 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+RAD12(25)=C10ene(45)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #583; RMG #1836 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+RAD12(25)=C11ene(46)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #584; RMG #1842 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); RAD12(25), PDD(1); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+RAD12(25)=PDD(1)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #585; RMG #1844 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+RAD12(25)=A3ene(69)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #586; RMG #1846 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+RAD12(25)=A4ene(70)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #587; RMG #1848 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+RAD12(25)=A5ene(71)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #588; RMG #1850 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+RAD12(25)=A6ene(72)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #589; RMG #1852 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+RAD12(25)=A7ene(73)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #590; RMG #1854 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+RAD12(25)=A8ene(74)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #591; RMG #1856 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+RAD12(25)=A9ene(75)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #592; RMG #1858 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); RAD12(25), PDD(1); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+RAD12(25)=A10ene(76)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #593; RMG #1864 +! Template reaction: R_Recombination +! Flux pairs: ETHYL(48), C4(29); ETHYL(48), C4(29); +! Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training +! This reaction matched rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! family: R_Recombination +ETHYL(48)+ETHYL(48)=C4(29) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #594; RMG #1865 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); ETHYL(48), C2(27); +! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! family: Disproportionation +ETHYL(48)+ETHYL(48)=C2ene(37)+C2(27) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #595; RMG #1866 +! Template reaction: R_Recombination +! Flux pairs: PROPYL(49), C5(30); ETHYL(48), C5(30); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+PROPYL(49)=C5(30) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #596; RMG #1867 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); ETHYL(48), C2(27); +! Matched reaction 21 C3H7-2 + C2H5-2 <=> C2H6 + C3H6-2 in Disproportionation/training +! This reaction matched rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! family: Disproportionation +ETHYL(48)+PROPYL(49)=C3ene(38)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #597; RMG #1868 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); PROPYL(49), C3(28); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+PROPYL(49)=C2ene(37)+C3(28) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #598; RMG #1869 +! Template reaction: R_Recombination +! Flux pairs: BUTYL(50), C6(31); ETHYL(48), C6(31); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+BUTYL(50)=C6(31) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #599; RMG #1870 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+BUTYL(50)=C4ene(39)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #600; RMG #1871 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); BUTYL(50), C4(29); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+BUTYL(50)=C2ene(37)+C4(29) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #601; RMG #1872 +! Template reaction: R_Recombination +! Flux pairs: PENTYL(51), C7(32); ETHYL(48), C7(32); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+PENTYL(51)=C7(32) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #602; RMG #1873 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+PENTYL(51)=C5ene(40)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #603; RMG #1874 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); PENTYL(51), C5(30); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+PENTYL(51)=C2ene(37)+C5(30) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #604; RMG #1875 +! Template reaction: R_Recombination +! Flux pairs: HEXYL(52), C8(33); ETHYL(48), C8(33); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+HEXYL(52)=C8(33) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #605; RMG #1876 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+HEXYL(52)=C6ene(41)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #606; RMG #1877 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); HEXYL(52), C6(31); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+HEXYL(52)=C2ene(37)+C6(31) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #607; RMG #1878 +! Template reaction: R_Recombination +! Flux pairs: HEPTYL(53), C9(34); ETHYL(48), C9(34); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+HEPTYL(53)=C9(34) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #608; RMG #1879 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+HEPTYL(53)=C7ene(42)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #609; RMG #1880 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); HEPTYL(53), C7(32); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+HEPTYL(53)=C2ene(37)+C7(32) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #610; RMG #1881 +! Template reaction: R_Recombination +! Flux pairs: OCTYL(54), C10(35); ETHYL(48), C10(35); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+OCTYL(54)=C10(35) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #611; RMG #1882 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+OCTYL(54)=C8ene(43)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #612; RMG #1883 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); OCTYL(54), C8(33); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+OCTYL(54)=C2ene(37)+C8(33) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #613; RMG #1884 +! Template reaction: R_Recombination +! Flux pairs: NONYL(55), C11(36); ETHYL(48), C11(36); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+NONYL(55)=C11(36) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #614; RMG #1885 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+NONYL(55)=C9ene(44)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #615; RMG #1886 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); NONYL(55), C9(34); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+NONYL(55)=C2ene(37)+C9(34) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #616; RMG #1888 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+DECYL(56)=C10ene(45)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #617; RMG #1889 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); DECYL(56), C10(35); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+DECYL(56)=C2ene(37)+C10(35) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #618; RMG #1891 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+UDECYL(57)=C11ene(46)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #619; RMG #1892 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); UDECYL(57), C11(36); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+UDECYL(57)=C2ene(37)+C11(36) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #620; RMG #1893 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ3(5); ETHYL(48), BENZ3(5); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +ETHYL(48)+BENZYL(58)=BENZ3(5) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #621; RMG #1894 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Cb;Cmethyl_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+BENZYL(58)=C2ene(37)+TOLUENE(2) 3.450974e+13 -0.233 -0.043 + +! Reaction index: Chemkin #622; RMG #1900 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ4(6); ETHYL(48), BENZ4(6); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+EBZYL(59)=BENZ4(6) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #623; RMG #1901 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); ETHYL(48), C2(27); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+EBZYL(59)=C2(27)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #624; RMG #1902 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); EBZYL(59), ETHBENZ(4); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+EBZYL(59)=C2ene(37)+ETHBENZ(4) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #625; RMG #1903 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ5(7); ETHYL(48), BENZ5(7); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +ETHYL(48)+A3yl(61)=BENZ5(7) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #626; RMG #1904 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +ETHYL(48)+A3yl(61)=A3ene(69)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #627; RMG #1905 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A3yl(61), BENZ3(5); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+A3yl(61)=C2ene(37)+BENZ3(5) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #628; RMG #1906 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ6(8); ETHYL(48), BENZ6(8); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+ETHYL(48)=BENZ6(8) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #629; RMG #1907 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+ETHYL(48)=A4ene(70)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #630; RMG #1908 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A4yl(62), BENZ4(6); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A4yl(62)+ETHYL(48)=C2ene(37)+BENZ4(6) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #631; RMG #1909 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), BENZ7(9); ETHYL(48), BENZ7(9); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+ETHYL(48)=BENZ7(9) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #632; RMG #1910 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+ETHYL(48)=A5ene(71)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #633; RMG #1911 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A5yl(63), BENZ5(7); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A5yl(63)+ETHYL(48)=C2ene(37)+BENZ5(7) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #634; RMG #1912 +! Template reaction: R_Recombination +! Flux pairs: A6yl(64), BENZ8(10); ETHYL(48), BENZ8(10); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A6yl(64)+ETHYL(48)=BENZ8(10) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #635; RMG #1913 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+ETHYL(48)=A6ene(72)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #636; RMG #1914 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A6yl(64), BENZ6(8); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A6yl(64)+ETHYL(48)=C2ene(37)+BENZ6(8) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #637; RMG #1915 +! Template reaction: R_Recombination +! Flux pairs: A7yl(65), BENZ9(11); ETHYL(48), BENZ9(11); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A7yl(65)+ETHYL(48)=BENZ9(11) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #638; RMG #1916 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+ETHYL(48)=A7ene(73)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #639; RMG #1917 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A7yl(65), BENZ7(9); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A7yl(65)+ETHYL(48)=C2ene(37)+BENZ7(9) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #640; RMG #1918 +! Template reaction: R_Recombination +! Flux pairs: A8yl(66), BENZ10(12); ETHYL(48), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A8yl(66)+ETHYL(48)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #641; RMG #1919 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+ETHYL(48)=A8ene(74)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #642; RMG #1920 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A8yl(66), BENZ8(10); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A8yl(66)+ETHYL(48)=C2ene(37)+BENZ8(10) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #643; RMG #1921 +! Template reaction: R_Recombination +! Flux pairs: A9yl(67), BENZ11(13); ETHYL(48), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A9yl(67)+ETHYL(48)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #644; RMG #1922 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+ETHYL(48)=A9ene(75)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #645; RMG #1923 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A9yl(67), BENZ9(11); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A9yl(67)+ETHYL(48)=C2ene(37)+BENZ9(11) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #646; RMG #1924 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); ETHYL(48), C2(27); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+ETHYL(48)=A10ene(76)+C2(27) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #647; RMG #1925 +! Template reaction: Disproportionation +! Flux pairs: ETHYL(48), C2ene(37); A10yl(68), BENZ10(12); +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A10yl(68)+ETHYL(48)=C2ene(37)+BENZ10(12) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #648; RMG #1926 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); ETHYL(48), C2(27); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+ETHYL(48)=C2(27)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #649; RMG #1931 +! Template reaction: R_Recombination +! Flux pairs: PROPYL(49), C6(31); PROPYL(49), C6(31); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+PROPYL(49)=C6(31) 4.365000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #650; RMG #1932 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+PROPYL(49)=C3ene(38)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #651; RMG #1933 +! Template reaction: R_Recombination +! Flux pairs: BUTYL(50), C7(32); PROPYL(49), C7(32); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+BUTYL(50)=C7(32) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #652; RMG #1934 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+BUTYL(50)=C4ene(39)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #653; RMG #1935 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+BUTYL(50)=C3ene(38)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #654; RMG #1936 +! Template reaction: R_Recombination +! Flux pairs: PENTYL(51), C8(33); PROPYL(49), C8(33); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+PENTYL(51)=C8(33) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #655; RMG #1937 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+PENTYL(51)=C5ene(40)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #656; RMG #1938 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+PENTYL(51)=C3ene(38)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #657; RMG #1939 +! Template reaction: R_Recombination +! Flux pairs: HEXYL(52), C9(34); PROPYL(49), C9(34); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+HEXYL(52)=C9(34) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #658; RMG #1940 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+HEXYL(52)=C6ene(41)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #659; RMG #1941 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+HEXYL(52)=C3ene(38)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #660; RMG #1942 +! Template reaction: R_Recombination +! Flux pairs: HEPTYL(53), C10(35); PROPYL(49), C10(35); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+HEPTYL(53)=C10(35) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #661; RMG #1943 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+HEPTYL(53)=C7ene(42)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #662; RMG #1944 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+HEPTYL(53)=C3ene(38)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #663; RMG #1945 +! Template reaction: R_Recombination +! Flux pairs: OCTYL(54), C11(36); PROPYL(49), C11(36); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+OCTYL(54)=C11(36) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #664; RMG #1946 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+OCTYL(54)=C8ene(43)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #665; RMG #1947 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+OCTYL(54)=C3ene(38)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #666; RMG #1949 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+NONYL(55)=C9ene(44)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #667; RMG #1950 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+NONYL(55)=C3ene(38)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #668; RMG #1952 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+DECYL(56)=C10ene(45)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #669; RMG #1953 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+DECYL(56)=C3ene(38)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #670; RMG #1955 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+UDECYL(57)=C11ene(46)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #671; RMG #1956 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+UDECYL(57)=C3ene(38)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #672; RMG #1957 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ4(6); PROPYL(49), BENZ4(6); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +PROPYL(49)+BENZYL(58)=BENZ4(6) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #673; RMG #1958 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+BENZYL(58)=C3ene(38)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #674; RMG #1964 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ5(7); PROPYL(49), BENZ5(7); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+EBZYL(59)=BENZ5(7) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #675; RMG #1965 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); PROPYL(49), C3(28); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+EBZYL(59)=C3(28)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #676; RMG #1966 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+EBZYL(59)=C3ene(38)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #677; RMG #1967 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ6(8); PROPYL(49), BENZ6(8); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PROPYL(49)+A3yl(61)=BENZ6(8) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #678; RMG #1968 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+A3yl(61)=A3ene(69)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #679; RMG #1969 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+A3yl(61)=C3ene(38)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #680; RMG #1970 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ7(9); PROPYL(49), BENZ7(9); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+PROPYL(49)=BENZ7(9) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #681; RMG #1971 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+PROPYL(49)=A4ene(70)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #682; RMG #1972 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+PROPYL(49)=C3ene(38)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #683; RMG #1973 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), BENZ8(10); PROPYL(49), BENZ8(10); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+PROPYL(49)=BENZ8(10) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #684; RMG #1974 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+PROPYL(49)=A5ene(71)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #685; RMG #1975 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+PROPYL(49)=C3ene(38)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #686; RMG #1976 +! Template reaction: R_Recombination +! Flux pairs: A6yl(64), BENZ9(11); PROPYL(49), BENZ9(11); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A6yl(64)+PROPYL(49)=BENZ9(11) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #687; RMG #1977 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+PROPYL(49)=A6ene(72)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #688; RMG #1978 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+PROPYL(49)=C3ene(38)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #689; RMG #1979 +! Template reaction: R_Recombination +! Flux pairs: A7yl(65), BENZ10(12); PROPYL(49), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A7yl(65)+PROPYL(49)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #690; RMG #1980 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+PROPYL(49)=A7ene(73)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #691; RMG #1981 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+PROPYL(49)=C3ene(38)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #692; RMG #1982 +! Template reaction: R_Recombination +! Flux pairs: A8yl(66), BENZ11(13); PROPYL(49), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A8yl(66)+PROPYL(49)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #693; RMG #1983 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+PROPYL(49)=A8ene(74)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #694; RMG #1984 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+PROPYL(49)=C3ene(38)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #695; RMG #1985 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+PROPYL(49)=A9ene(75)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #696; RMG #1986 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+PROPYL(49)=C3ene(38)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #697; RMG #1987 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); PROPYL(49), C3(28); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+PROPYL(49)=A10ene(76)+C3(28) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #698; RMG #1988 +! Template reaction: Disproportionation +! Flux pairs: PROPYL(49), C3ene(38); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+PROPYL(49)=C3ene(38)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #699; RMG #1989 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); PROPYL(49), C3(28); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+PROPYL(49)=C3(28)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #700; RMG #1994 +! Template reaction: R_Recombination +! Flux pairs: BUTYL(50), C8(33); BUTYL(50), C8(33); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +BUTYL(50)+BUTYL(50)=C8(33) 4.365000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #701; RMG #1995 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+BUTYL(50)=C4ene(39)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #702; RMG #1996 +! Template reaction: R_Recombination +! Flux pairs: PENTYL(51), C9(34); BUTYL(50), C9(34); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +BUTYL(50)+PENTYL(51)=C9(34) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #703; RMG #1997 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+PENTYL(51)=C5ene(40)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #704; RMG #1998 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+PENTYL(51)=C4ene(39)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #705; RMG #1999 +! Template reaction: R_Recombination +! Flux pairs: HEXYL(52), C10(35); BUTYL(50), C10(35); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +BUTYL(50)+HEXYL(52)=C10(35) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #706; RMG #2000 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+HEXYL(52)=C6ene(41)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #707; RMG #2001 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+HEXYL(52)=C4ene(39)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #708; RMG #2002 +! Template reaction: R_Recombination +! Flux pairs: HEPTYL(53), C11(36); BUTYL(50), C11(36); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +BUTYL(50)+HEPTYL(53)=C11(36) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #709; RMG #2003 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+HEPTYL(53)=C7ene(42)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #710; RMG #2004 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+HEPTYL(53)=C4ene(39)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #711; RMG #2006 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+OCTYL(54)=C8ene(43)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #712; RMG #2007 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+OCTYL(54)=C4ene(39)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #713; RMG #2009 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+NONYL(55)=C9ene(44)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #714; RMG #2010 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+NONYL(55)=C4ene(39)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #715; RMG #2012 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+DECYL(56)=C10ene(45)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #716; RMG #2013 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+DECYL(56)=C4ene(39)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #717; RMG #2015 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+UDECYL(57)=C11ene(46)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #718; RMG #2016 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+UDECYL(57)=C4ene(39)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #719; RMG #2017 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ5(7); BUTYL(50), BENZ5(7); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +BUTYL(50)+BENZYL(58)=BENZ5(7) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #720; RMG #2018 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+BENZYL(58)=C4ene(39)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #721; RMG #2024 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ6(8); BUTYL(50), BENZ6(8); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +BUTYL(50)+EBZYL(59)=BENZ6(8) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #722; RMG #2025 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); BUTYL(50), C4(29); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+EBZYL(59)=C4(29)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #723; RMG #2026 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+EBZYL(59)=C4ene(39)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #724; RMG #2027 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ7(9); BUTYL(50), BENZ7(9); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +BUTYL(50)+A3yl(61)=BENZ7(9) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #725; RMG #2028 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+A3yl(61)=A3ene(69)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #726; RMG #2029 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+A3yl(61)=C4ene(39)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #727; RMG #2030 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ8(10); BUTYL(50), BENZ8(10); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+BUTYL(50)=BENZ8(10) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #728; RMG #2031 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+BUTYL(50)=A4ene(70)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #729; RMG #2032 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+BUTYL(50)=C4ene(39)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #730; RMG #2033 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), BENZ9(11); BUTYL(50), BENZ9(11); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+BUTYL(50)=BENZ9(11) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #731; RMG #2034 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+BUTYL(50)=A5ene(71)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #732; RMG #2035 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+BUTYL(50)=C4ene(39)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #733; RMG #2036 +! Template reaction: R_Recombination +! Flux pairs: A6yl(64), BENZ10(12); BUTYL(50), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A6yl(64)+BUTYL(50)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #734; RMG #2037 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+BUTYL(50)=A6ene(72)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #735; RMG #2038 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+BUTYL(50)=C4ene(39)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #736; RMG #2039 +! Template reaction: R_Recombination +! Flux pairs: A7yl(65), BENZ11(13); BUTYL(50), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A7yl(65)+BUTYL(50)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #737; RMG #2040 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+BUTYL(50)=A7ene(73)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #738; RMG #2041 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+BUTYL(50)=C4ene(39)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #739; RMG #2042 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+BUTYL(50)=A8ene(74)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #740; RMG #2043 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+BUTYL(50)=C4ene(39)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #741; RMG #2044 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+BUTYL(50)=A9ene(75)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #742; RMG #2045 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+BUTYL(50)=C4ene(39)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #743; RMG #2046 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); BUTYL(50), C4(29); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+BUTYL(50)=A10ene(76)+C4(29) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #744; RMG #2047 +! Template reaction: Disproportionation +! Flux pairs: BUTYL(50), C4ene(39); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+BUTYL(50)=C4ene(39)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #745; RMG #2048 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); BUTYL(50), C4(29); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+BUTYL(50)=C4(29)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #746; RMG #2053 +! Template reaction: R_Recombination +! Flux pairs: PENTYL(51), C10(35); PENTYL(51), C10(35); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PENTYL(51)+PENTYL(51)=C10(35) 4.365000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #747; RMG #2054 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+PENTYL(51)=C5ene(40)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #748; RMG #2055 +! Template reaction: R_Recombination +! Flux pairs: HEXYL(52), C11(36); PENTYL(51), C11(36); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PENTYL(51)+HEXYL(52)=C11(36) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #749; RMG #2056 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+HEXYL(52)=C6ene(41)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #750; RMG #2057 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+HEXYL(52)=C5ene(40)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #751; RMG #2059 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+HEPTYL(53)=C7ene(42)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #752; RMG #2060 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+HEPTYL(53)=C5ene(40)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #753; RMG #2062 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+OCTYL(54)=C8ene(43)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #754; RMG #2063 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+OCTYL(54)=C5ene(40)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #755; RMG #2065 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+NONYL(55)=C9ene(44)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #756; RMG #2066 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+NONYL(55)=C5ene(40)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #757; RMG #2068 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+DECYL(56)=C10ene(45)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #758; RMG #2069 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+DECYL(56)=C5ene(40)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #759; RMG #2071 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+UDECYL(57)=C11ene(46)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #760; RMG #2072 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+UDECYL(57)=C5ene(40)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #761; RMG #2073 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ6(8); PENTYL(51), BENZ6(8); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +PENTYL(51)+BENZYL(58)=BENZ6(8) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #762; RMG #2074 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+BENZYL(58)=C5ene(40)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #763; RMG #2080 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ7(9); PENTYL(51), BENZ7(9); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PENTYL(51)+EBZYL(59)=BENZ7(9) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #764; RMG #2081 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); PENTYL(51), C5(30); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+EBZYL(59)=C5(30)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #765; RMG #2082 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+EBZYL(59)=C5ene(40)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #766; RMG #2083 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ8(10); PENTYL(51), BENZ8(10); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +PENTYL(51)+A3yl(61)=BENZ8(10) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #767; RMG #2084 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+A3yl(61)=A3ene(69)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #768; RMG #2085 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+A3yl(61)=C5ene(40)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #769; RMG #2086 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ9(11); PENTYL(51), BENZ9(11); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+PENTYL(51)=BENZ9(11) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #770; RMG #2087 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+PENTYL(51)=A4ene(70)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #771; RMG #2088 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+PENTYL(51)=C5ene(40)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #772; RMG #2089 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), BENZ10(12); PENTYL(51), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+PENTYL(51)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #773; RMG #2090 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+PENTYL(51)=A5ene(71)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #774; RMG #2091 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+PENTYL(51)=C5ene(40)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #775; RMG #2092 +! Template reaction: R_Recombination +! Flux pairs: A6yl(64), BENZ11(13); PENTYL(51), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A6yl(64)+PENTYL(51)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #776; RMG #2093 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+PENTYL(51)=A6ene(72)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #777; RMG #2094 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+PENTYL(51)=C5ene(40)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #778; RMG #2095 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+PENTYL(51)=A7ene(73)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #779; RMG #2096 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+PENTYL(51)=C5ene(40)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #780; RMG #2097 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+PENTYL(51)=A8ene(74)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #781; RMG #2098 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+PENTYL(51)=C5ene(40)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #782; RMG #2099 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+PENTYL(51)=A9ene(75)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #783; RMG #2100 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+PENTYL(51)=C5ene(40)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #784; RMG #2101 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); PENTYL(51), C5(30); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+PENTYL(51)=A10ene(76)+C5(30) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #785; RMG #2102 +! Template reaction: Disproportionation +! Flux pairs: PENTYL(51), C5ene(40); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+PENTYL(51)=C5ene(40)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #786; RMG #2103 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); PENTYL(51), C5(30); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+PENTYL(51)=C5(30)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #787; RMG #2109 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+HEXYL(52)=C6ene(41)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #788; RMG #2111 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+HEPTYL(53)=C7ene(42)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #789; RMG #2112 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+HEPTYL(53)=C6ene(41)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #790; RMG #2114 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+OCTYL(54)=C8ene(43)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #791; RMG #2115 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+OCTYL(54)=C6ene(41)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #792; RMG #2117 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+NONYL(55)=C9ene(44)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #793; RMG #2118 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+NONYL(55)=C6ene(41)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #794; RMG #2120 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+DECYL(56)=C10ene(45)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #795; RMG #2121 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+DECYL(56)=C6ene(41)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #796; RMG #2123 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+UDECYL(57)=C11ene(46)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #797; RMG #2124 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+UDECYL(57)=C6ene(41)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #798; RMG #2125 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ7(9); HEXYL(52), BENZ7(9); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +HEXYL(52)+BENZYL(58)=BENZ7(9) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #799; RMG #2126 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+BENZYL(58)=C6ene(41)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #800; RMG #2132 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ8(10); HEXYL(52), BENZ8(10); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +HEXYL(52)+EBZYL(59)=BENZ8(10) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #801; RMG #2133 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); HEXYL(52), C6(31); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+EBZYL(59)=C6(31)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #802; RMG #2134 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+EBZYL(59)=C6ene(41)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #803; RMG #2135 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ9(11); HEXYL(52), BENZ9(11); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +HEXYL(52)+A3yl(61)=BENZ9(11) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #804; RMG #2136 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+A3yl(61)=A3ene(69)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #805; RMG #2137 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+A3yl(61)=C6ene(41)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #806; RMG #2138 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ10(12); HEXYL(52), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+HEXYL(52)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #807; RMG #2139 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+HEXYL(52)=A4ene(70)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #808; RMG #2140 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+HEXYL(52)=C6ene(41)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #809; RMG #2141 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), BENZ11(13); HEXYL(52), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+HEXYL(52)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #810; RMG #2142 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+HEXYL(52)=A5ene(71)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #811; RMG #2143 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+HEXYL(52)=C6ene(41)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #812; RMG #2144 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+HEXYL(52)=A6ene(72)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #813; RMG #2145 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+HEXYL(52)=C6ene(41)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #814; RMG #2146 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+HEXYL(52)=A7ene(73)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #815; RMG #2147 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+HEXYL(52)=C6ene(41)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #816; RMG #2148 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+HEXYL(52)=A8ene(74)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #817; RMG #2149 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+HEXYL(52)=C6ene(41)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #818; RMG #2150 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+HEXYL(52)=A9ene(75)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #819; RMG #2151 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+HEXYL(52)=C6ene(41)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #820; RMG #2152 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); HEXYL(52), C6(31); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+HEXYL(52)=A10ene(76)+C6(31) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #821; RMG #2153 +! Template reaction: Disproportionation +! Flux pairs: HEXYL(52), C6ene(41); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+HEXYL(52)=C6ene(41)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #822; RMG #2154 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); HEXYL(52), C6(31); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+HEXYL(52)=C6(31)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #823; RMG #2160 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+HEPTYL(53)=C7ene(42)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #824; RMG #2162 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+OCTYL(54)=C8ene(43)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #825; RMG #2163 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+OCTYL(54)=C7ene(42)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #826; RMG #2165 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+NONYL(55)=C9ene(44)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #827; RMG #2166 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+NONYL(55)=C7ene(42)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #828; RMG #2168 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+DECYL(56)=C10ene(45)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #829; RMG #2169 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+DECYL(56)=C7ene(42)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #830; RMG #2171 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+UDECYL(57)=C11ene(46)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #831; RMG #2172 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+UDECYL(57)=C7ene(42)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #832; RMG #2173 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ8(10); HEPTYL(53), BENZ8(10); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +HEPTYL(53)+BENZYL(58)=BENZ8(10) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #833; RMG #2174 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+BENZYL(58)=C7ene(42)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #834; RMG #2180 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ9(11); HEPTYL(53), BENZ9(11); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +HEPTYL(53)+EBZYL(59)=BENZ9(11) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #835; RMG #2181 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); HEPTYL(53), C7(32); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+EBZYL(59)=C7(32)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #836; RMG #2182 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+EBZYL(59)=C7ene(42)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #837; RMG #2183 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ10(12); HEPTYL(53), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +HEPTYL(53)+A3yl(61)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #838; RMG #2184 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+A3yl(61)=A3ene(69)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #839; RMG #2185 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+A3yl(61)=C7ene(42)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #840; RMG #2186 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ11(13); HEPTYL(53), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+HEPTYL(53)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #841; RMG #2187 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+HEPTYL(53)=A4ene(70)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #842; RMG #2188 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+HEPTYL(53)=C7ene(42)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #843; RMG #2189 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+HEPTYL(53)=A5ene(71)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #844; RMG #2190 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+HEPTYL(53)=C7ene(42)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #845; RMG #2191 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+HEPTYL(53)=A6ene(72)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #846; RMG #2192 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+HEPTYL(53)=C7ene(42)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #847; RMG #2193 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+HEPTYL(53)=A7ene(73)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #848; RMG #2194 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+HEPTYL(53)=C7ene(42)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #849; RMG #2195 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+HEPTYL(53)=A8ene(74)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #850; RMG #2196 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+HEPTYL(53)=C7ene(42)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #851; RMG #2197 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+HEPTYL(53)=A9ene(75)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #852; RMG #2198 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+HEPTYL(53)=C7ene(42)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #853; RMG #2199 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); HEPTYL(53), C7(32); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+HEPTYL(53)=A10ene(76)+C7(32) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #854; RMG #2200 +! Template reaction: Disproportionation +! Flux pairs: HEPTYL(53), C7ene(42); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+HEPTYL(53)=C7ene(42)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #855; RMG #2201 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); HEPTYL(53), C7(32); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+HEPTYL(53)=C7(32)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #856; RMG #2207 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+OCTYL(54)=C8ene(43)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #857; RMG #2209 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+NONYL(55)=C9ene(44)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #858; RMG #2210 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+NONYL(55)=C8ene(43)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #859; RMG #2212 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+DECYL(56)=C10ene(45)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #860; RMG #2213 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+DECYL(56)=C8ene(43)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #861; RMG #2214 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+UDECYL(57)=C11ene(46)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #862; RMG #2215 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+UDECYL(57)=C8ene(43)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #863; RMG #2216 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ9(11); OCTYL(54), BENZ9(11); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +OCTYL(54)+BENZYL(58)=BENZ9(11) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #864; RMG #2217 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+BENZYL(58)=C8ene(43)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #865; RMG #2223 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ10(12); OCTYL(54), BENZ10(12); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +OCTYL(54)+EBZYL(59)=BENZ10(12) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #866; RMG #2224 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); OCTYL(54), C8(33); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+EBZYL(59)=C8(33)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #867; RMG #2225 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+EBZYL(59)=C8ene(43)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #868; RMG #2226 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ11(13); OCTYL(54), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +OCTYL(54)+A3yl(61)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #869; RMG #2227 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+A3yl(61)=A3ene(69)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #870; RMG #2228 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+A3yl(61)=C8ene(43)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #871; RMG #2229 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+OCTYL(54)=A4ene(70)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #872; RMG #2230 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+OCTYL(54)=C8ene(43)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #873; RMG #2231 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+OCTYL(54)=A5ene(71)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #874; RMG #2232 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+OCTYL(54)=C8ene(43)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #875; RMG #2233 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+OCTYL(54)=A6ene(72)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #876; RMG #2234 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+OCTYL(54)=C8ene(43)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #877; RMG #2235 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+OCTYL(54)=A7ene(73)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #878; RMG #2236 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+OCTYL(54)=C8ene(43)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #879; RMG #2237 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+OCTYL(54)=A8ene(74)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #880; RMG #2238 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+OCTYL(54)=C8ene(43)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #881; RMG #2239 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+OCTYL(54)=A9ene(75)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #882; RMG #2240 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+OCTYL(54)=C8ene(43)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #883; RMG #2241 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); OCTYL(54), C8(33); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+OCTYL(54)=A10ene(76)+C8(33) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #884; RMG #2242 +! Template reaction: Disproportionation +! Flux pairs: OCTYL(54), C8ene(43); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+OCTYL(54)=C8ene(43)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #885; RMG #2243 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); OCTYL(54), C8(33); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+OCTYL(54)=C8(33)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #886; RMG #2249 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+NONYL(55)=C9ene(44)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #887; RMG #2250 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+DECYL(56)=C10ene(45)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #888; RMG #2251 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+DECYL(56)=C9ene(44)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #889; RMG #2252 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+UDECYL(57)=C11ene(46)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #890; RMG #2253 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+UDECYL(57)=C9ene(44)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #891; RMG #2254 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ10(12); NONYL(55), BENZ10(12); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +NONYL(55)+BENZYL(58)=BENZ10(12) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #892; RMG #2255 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+BENZYL(58)=C9ene(44)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #893; RMG #2261 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ11(13); NONYL(55), BENZ11(13); +! From training reaction 11 used for C_rad/H2/Cs;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +NONYL(55)+EBZYL(59)=BENZ11(13) 8.730000e+14 -0.699 -0.003 + +! Reaction index: Chemkin #894; RMG #2262 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); NONYL(55), C9(34); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+EBZYL(59)=C9(34)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #895; RMG #2263 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+EBZYL(59)=C9ene(44)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #896; RMG #2264 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+A3yl(61)=A3ene(69)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #897; RMG #2265 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+A3yl(61)=C9ene(44)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #898; RMG #2266 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+NONYL(55)=A4ene(70)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #899; RMG #2267 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+NONYL(55)=C9ene(44)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #900; RMG #2268 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+NONYL(55)=A5ene(71)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #901; RMG #2269 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+NONYL(55)=C9ene(44)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #902; RMG #2270 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+NONYL(55)=A6ene(72)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #903; RMG #2271 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+NONYL(55)=C9ene(44)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #904; RMG #2272 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+NONYL(55)=A7ene(73)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #905; RMG #2273 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+NONYL(55)=C9ene(44)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #906; RMG #2274 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+NONYL(55)=A8ene(74)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #907; RMG #2275 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+NONYL(55)=C9ene(44)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #908; RMG #2276 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+NONYL(55)=A9ene(75)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #909; RMG #2277 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+NONYL(55)=C9ene(44)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #910; RMG #2278 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); NONYL(55), C9(34); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+NONYL(55)=A10ene(76)+C9(34) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #911; RMG #2279 +! Template reaction: Disproportionation +! Flux pairs: NONYL(55), C9ene(44); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+NONYL(55)=C9ene(44)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #912; RMG #2280 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); NONYL(55), C9(34); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+NONYL(55)=C9(34)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #913; RMG #2285 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+DECYL(56)=C10ene(45)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #914; RMG #2286 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+UDECYL(57)=C11ene(46)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #915; RMG #2287 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+UDECYL(57)=C10ene(45)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #916; RMG #2288 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), BENZ11(13); DECYL(56), BENZ11(13); +! Estimated using average of templates [C_pri_rad;C_rad/H2/Cs] + [C_rad/H2/Cb;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! family: R_Recombination +DECYL(56)+BENZYL(58)=BENZ11(13) 8.794143e+15 -0.959 0.194 + +! Reaction index: Chemkin #917; RMG #2289 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+BENZYL(58)=C10ene(45)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #918; RMG #2295 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); DECYL(56), C10(35); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+EBZYL(59)=C10(35)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #919; RMG #2296 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+EBZYL(59)=C10ene(45)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #920; RMG #2297 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+A3yl(61)=A3ene(69)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #921; RMG #2298 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+A3yl(61)=C10ene(45)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #922; RMG #2299 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+DECYL(56)=A4ene(70)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #923; RMG #2300 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+DECYL(56)=C10ene(45)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #924; RMG #2301 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+DECYL(56)=A5ene(71)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #925; RMG #2302 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+DECYL(56)=C10ene(45)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #926; RMG #2303 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+DECYL(56)=A6ene(72)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #927; RMG #2304 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+DECYL(56)=C10ene(45)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #928; RMG #2305 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+DECYL(56)=A7ene(73)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #929; RMG #2306 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+DECYL(56)=C10ene(45)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #930; RMG #2307 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+DECYL(56)=A8ene(74)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #931; RMG #2308 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+DECYL(56)=C10ene(45)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #932; RMG #2309 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+DECYL(56)=A9ene(75)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #933; RMG #2310 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+DECYL(56)=C10ene(45)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #934; RMG #2311 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); DECYL(56), C10(35); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+DECYL(56)=A10ene(76)+C10(35) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #935; RMG #2312 +! Template reaction: Disproportionation +! Flux pairs: DECYL(56), C10ene(45); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+DECYL(56)=C10ene(45)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #936; RMG #2313 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); DECYL(56), C10(35); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+DECYL(56)=C10(35)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #937; RMG #2318 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+UDECYL(57)=C11ene(46)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #938; RMG #2319 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+BENZYL(58)=C11ene(46)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #939; RMG #2325 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); UDECYL(57), C11(36); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+EBZYL(59)=C11(36)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #940; RMG #2326 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+EBZYL(59)=C11ene(46)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #941; RMG #2327 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+A3yl(61)=A3ene(69)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #942; RMG #2328 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+A3yl(61)=C11ene(46)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #943; RMG #2329 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+UDECYL(57)=A4ene(70)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #944; RMG #2330 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+UDECYL(57)=C11ene(46)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #945; RMG #2331 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+UDECYL(57)=A5ene(71)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #946; RMG #2332 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+UDECYL(57)=C11ene(46)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #947; RMG #2333 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+UDECYL(57)=A6ene(72)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #948; RMG #2334 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+UDECYL(57)=C11ene(46)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #949; RMG #2335 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+UDECYL(57)=A7ene(73)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #950; RMG #2336 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+UDECYL(57)=C11ene(46)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #951; RMG #2337 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+UDECYL(57)=A8ene(74)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #952; RMG #2338 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+UDECYL(57)=C11ene(46)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #953; RMG #2339 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+UDECYL(57)=A9ene(75)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #954; RMG #2340 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+UDECYL(57)=C11ene(46)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #955; RMG #2341 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); UDECYL(57), C11(36); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+UDECYL(57)=A10ene(76)+C11(36) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #956; RMG #2342 +! Template reaction: Disproportionation +! Flux pairs: UDECYL(57), C11ene(46); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+UDECYL(57)=C11ene(46)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #957; RMG #2343 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); UDECYL(57), C11(36); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+UDECYL(57)=C11(36)+PDD(1) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #958; RMG #2358 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cb;C/H2/De_Csrad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BENZYL(58)+EBZYL(59)=TOLUENE(2)+STYRENE(3) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #959; RMG #2365 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BENZYL(58)+A3yl(61)=A3ene(69)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #960; RMG #2372 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+BENZYL(58)=A4ene(70)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #961; RMG #2379 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+BENZYL(58)=A5ene(71)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #962; RMG #2385 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+BENZYL(58)=A6ene(72)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #963; RMG #2389 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+BENZYL(58)=A7ene(73)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #964; RMG #2393 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+BENZYL(58)=A8ene(74)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #965; RMG #2397 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+BENZYL(58)=A9ene(75)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #966; RMG #2401 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;C/H2/Nd_Csrad] for rate rule [C_rad/H2/Cb;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+BENZYL(58)=A10ene(76)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #967; RMG #2405 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); BENZYL(58), TOLUENE(2); +! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cb;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.16227766017 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+BENZYL(58)=PDD(1)+TOLUENE(2) 2.008897e+12 0.000 -0.043 + +! Reaction index: Chemkin #968; RMG #2415 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); EBZYL(59), ETHBENZ(4); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+EBZYL(59)=STYRENE(3)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #969; RMG #2417 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+A3yl(61)=A3ene(69)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #970; RMG #2418 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A3yl(61), BENZ3(5); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+A3yl(61)=STYRENE(3)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #971; RMG #2420 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+EBZYL(59)=A4ene(70)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #972; RMG #2421 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A4yl(62), BENZ4(6); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+EBZYL(59)=STYRENE(3)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #973; RMG #2422 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+EBZYL(59)=A5ene(71)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #974; RMG #2423 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A5yl(63), BENZ5(7); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+EBZYL(59)=STYRENE(3)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #975; RMG #2424 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+EBZYL(59)=A6ene(72)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #976; RMG #2425 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A6yl(64), BENZ6(8); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+EBZYL(59)=STYRENE(3)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #977; RMG #2426 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+EBZYL(59)=A7ene(73)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #978; RMG #2427 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A7yl(65), BENZ7(9); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+EBZYL(59)=STYRENE(3)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #979; RMG #2428 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+EBZYL(59)=A8ene(74)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #980; RMG #2429 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A8yl(66), BENZ8(10); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+EBZYL(59)=STYRENE(3)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #981; RMG #2430 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+EBZYL(59)=A9ene(75)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #982; RMG #2431 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A9yl(67), BENZ9(11); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+EBZYL(59)=STYRENE(3)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #983; RMG #2432 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); EBZYL(59), ETHBENZ(4); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+EBZYL(59)=A10ene(76)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #984; RMG #2433 +! Template reaction: Disproportionation +! Flux pairs: EBZYL(59), STYRENE(3); A10yl(68), BENZ10(12); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+EBZYL(59)=BENZ10(12)+STYRENE(3) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #985; RMG #2434 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); EBZYL(59), ETHBENZ(4); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+EBZYL(59)=PDD(1)+ETHBENZ(4) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #986; RMG #2440 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A3yl(61)+A3yl(61)=A3ene(69)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #987; RMG #2441 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+A3yl(61)=A4ene(70)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #988; RMG #2442 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+A3yl(61)=A3ene(69)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #989; RMG #2443 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A3yl(61)=A5ene(71)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #990; RMG #2444 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A3yl(61)=A3ene(69)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #991; RMG #2445 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A3yl(61)=A6ene(72)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #992; RMG #2446 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A3yl(61)=A3ene(69)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #993; RMG #2447 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A3yl(61)=A7ene(73)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #994; RMG #2448 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A3yl(61)=A3ene(69)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #995; RMG #2449 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A3yl(61)=A8ene(74)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #996; RMG #2450 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A3yl(61)=A3ene(69)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #997; RMG #2451 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A3yl(61)=A9ene(75)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #998; RMG #2452 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A3yl(61)=A3ene(69)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #999; RMG #2453 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A3yl(61), BENZ3(5); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+A3yl(61)=A10ene(76)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1000; RMG #2454 +! Template reaction: Disproportionation +! Flux pairs: A3yl(61), A3ene(69); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+A3yl(61)=A3ene(69)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1001; RMG #2455 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A3yl(61), BENZ3(5); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A3yl(61)=PDD(1)+BENZ3(5) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1002; RMG #2460 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+A4yl(62)=A4ene(70)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1003; RMG #2461 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A4yl(62)=A5ene(71)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1004; RMG #2462 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A4yl(62)=A4ene(70)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1005; RMG #2463 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A4yl(62)=A6ene(72)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1006; RMG #2464 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A4yl(62)=A4ene(70)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1007; RMG #2465 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A4yl(62)=A7ene(73)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1008; RMG #2466 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A4yl(62)=A4ene(70)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1009; RMG #2467 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A4yl(62)=A8ene(74)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1010; RMG #2468 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A4yl(62)=A4ene(70)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1011; RMG #2469 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A4yl(62)=A9ene(75)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1012; RMG #2470 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A4yl(62)=A4ene(70)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1013; RMG #2471 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A4yl(62), BENZ4(6); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+A4yl(62)=A10ene(76)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1014; RMG #2472 +! Template reaction: Disproportionation +! Flux pairs: A4yl(62), A4ene(70); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+A4yl(62)=A4ene(70)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1015; RMG #2473 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A4yl(62), BENZ4(6); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A4yl(62)=PDD(1)+BENZ4(6) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1016; RMG #2478 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A5yl(63)=A5ene(71)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1017; RMG #2479 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A6yl(64)=A6ene(72)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1018; RMG #2480 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A6yl(64)=A5ene(71)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1019; RMG #2481 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A7yl(65)=A7ene(73)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1020; RMG #2482 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A7yl(65)=A5ene(71)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1021; RMG #2483 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A8yl(66)=A8ene(74)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1022; RMG #2484 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A8yl(66)=A5ene(71)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1023; RMG #2485 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A9yl(67)=A9ene(75)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1024; RMG #2486 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A9yl(67)=A5ene(71)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1025; RMG #2487 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A5yl(63), BENZ5(7); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A10yl(68)=A10ene(76)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1026; RMG #2488 +! Template reaction: Disproportionation +! Flux pairs: A5yl(63), A5ene(71); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+A10yl(68)=A5ene(71)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1027; RMG #2489 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A5yl(63), BENZ5(7); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A5yl(63)=PDD(1)+BENZ5(7) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1028; RMG #2494 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A6yl(64)=A6ene(72)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1029; RMG #2495 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A7yl(65)=A7ene(73)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1030; RMG #2496 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A7yl(65)=A6ene(72)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1031; RMG #2497 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A8yl(66)=A8ene(74)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1032; RMG #2498 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A8yl(66)=A6ene(72)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1033; RMG #2499 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A9yl(67)=A9ene(75)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1034; RMG #2500 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A9yl(67)=A6ene(72)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1035; RMG #2501 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A6yl(64), BENZ6(8); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A10yl(68)=A10ene(76)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1036; RMG #2502 +! Template reaction: Disproportionation +! Flux pairs: A6yl(64), A6ene(72); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+A10yl(68)=A6ene(72)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1037; RMG #2503 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A6yl(64), BENZ6(8); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A6yl(64)=PDD(1)+BENZ6(8) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1038; RMG #2508 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A7yl(65)=A7ene(73)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1039; RMG #2509 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A8yl(66)=A8ene(74)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1040; RMG #2510 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A8yl(66)=A7ene(73)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1041; RMG #2511 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A9yl(67)=A9ene(75)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1042; RMG #2512 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A9yl(67)=A7ene(73)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1043; RMG #2513 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A7yl(65), BENZ7(9); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A10yl(68)=A10ene(76)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1044; RMG #2514 +! Template reaction: Disproportionation +! Flux pairs: A7yl(65), A7ene(73); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+A10yl(68)=A7ene(73)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1045; RMG #2515 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A7yl(65), BENZ7(9); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A7yl(65)=PDD(1)+BENZ7(9) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1046; RMG #2520 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A8yl(66)=A8ene(74)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1047; RMG #2521 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A9yl(67)=A9ene(75)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1048; RMG #2522 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A9yl(67)=A8ene(74)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1049; RMG #2523 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A8yl(66), BENZ8(10); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A10yl(68)=A10ene(76)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1050; RMG #2524 +! Template reaction: Disproportionation +! Flux pairs: A8yl(66), A8ene(74); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+A10yl(68)=A8ene(74)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1051; RMG #2525 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A8yl(66), BENZ8(10); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A8yl(66)=PDD(1)+BENZ8(10) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1052; RMG #2530 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A9yl(67)=A9ene(75)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1053; RMG #2531 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A9yl(67), BENZ9(11); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A10yl(68)=A10ene(76)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1054; RMG #2532 +! Template reaction: Disproportionation +! Flux pairs: A9yl(67), A9ene(75); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+A10yl(68)=A9ene(75)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1055; RMG #2533 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A9yl(67), BENZ9(11); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A9yl(67)=PDD(1)+BENZ9(11) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1056; RMG #2538 +! Template reaction: Disproportionation +! Flux pairs: A10yl(68), A10ene(76); A10yl(68), BENZ10(12); +! From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+A10yl(68)=A10ene(76)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1057; RMG #2539 +! Template reaction: Disproportionation +! Flux pairs: C18H31(86), PDD(1); A10yl(68), BENZ10(12); +! Estimated using template [C_rad/H2/Cs;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+A10yl(68)=PDD(1)+BENZ10(12) 2.900000e+12 0.000 0.000 + +! Reaction index: Chemkin #1058; RMG #2561 +! Template reaction: R_Recombination +! Flux pairs: BENZYL(58), ETHBENZ(4); METHYL(47), ETHBENZ(4); +! Estimated using average of templates [C_pri_rad;C_methyl] + [C_rad/H2/Cb;Cs_rad] for rate rule [C_rad/H2/Cb;C_methyl] +! Euclidian distance = 1.0 +! family: R_Recombination +METHYL(47)+BENZYL(58)=ETHBENZ(4) 1.430961e+16 -1.005 0.200 + +! Reaction index: Chemkin #1059; RMG #2568 +! Template reaction: R_Recombination +! Flux pairs: EBZYL(59), BENZ3(5); METHYL(47), BENZ3(5); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+EBZYL(59)=BENZ3(5) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1060; RMG #2577 +! Template reaction: R_Recombination +! Flux pairs: A3yl(61), BENZ4(6); METHYL(47), BENZ4(6); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+A3yl(61)=BENZ4(6) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1061; RMG #2587 +! Template reaction: R_Recombination +! Flux pairs: A4yl(62), BENZ5(7); METHYL(47), BENZ5(7); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A4yl(62)+METHYL(47)=BENZ5(7) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1062; RMG #2598 +! Template reaction: R_Recombination +! Flux pairs: A5yl(63), BENZ6(8); METHYL(47), BENZ6(8); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A5yl(63)+METHYL(47)=BENZ6(8) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1063; RMG #2610 +! Template reaction: R_Recombination +! Flux pairs: A6yl(64), BENZ7(9); METHYL(47), BENZ7(9); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A6yl(64)+METHYL(47)=BENZ7(9) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1064; RMG #2623 +! Template reaction: R_Recombination +! Flux pairs: A7yl(65), BENZ8(10); METHYL(47), BENZ8(10); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A7yl(65)+METHYL(47)=BENZ8(10) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1065; RMG #2637 +! Template reaction: R_Recombination +! Flux pairs: A8yl(66), BENZ9(11); METHYL(47), BENZ9(11); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A8yl(66)+METHYL(47)=BENZ9(11) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1066; RMG #2652 +! Template reaction: R_Recombination +! Flux pairs: A9yl(67), BENZ10(12); METHYL(47), BENZ10(12); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A9yl(67)+METHYL(47)=BENZ10(12) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1067; RMG #2668 +! Template reaction: R_Recombination +! Flux pairs: A10yl(68), BENZ11(13); METHYL(47), BENZ11(13); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +A10yl(68)+METHYL(47)=BENZ11(13) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1068; RMG #2676 +! Template reaction: R_Recombination +! Flux pairs: METHYL(47), C2(27); METHYL(47), C2(27); +! Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training +! This reaction matched rate rule [C_methyl;C_methyl] +! family: R_Recombination +METHYL(47)+METHYL(47)=C2(27) 9.450000e+14 -0.538 0.135 + +! Reaction index: Chemkin #1069; RMG #2678 +! Template reaction: R_Recombination +! Flux pairs: ETHYL(48), C3(28); METHYL(47), C3(28); +! Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training +! This reaction matched rate rule [C_rad/H2/Cs;C_methyl] +! family: R_Recombination +METHYL(47)+ETHYL(48)=C3(28) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1070; RMG #2681 +! Template reaction: R_Recombination +! Flux pairs: PROPYL(49), C4(29); METHYL(47), C4(29); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+PROPYL(49)=C4(29) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1071; RMG #2685 +! Template reaction: R_Recombination +! Flux pairs: BUTYL(50), C5(30); METHYL(47), C5(30); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+BUTYL(50)=C5(30) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1072; RMG #2689 +! Template reaction: R_Recombination +! Flux pairs: PENTYL(51), C6(31); METHYL(47), C6(31); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+PENTYL(51)=C6(31) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1073; RMG #2694 +! Template reaction: R_Recombination +! Flux pairs: HEXYL(52), C7(32); METHYL(47), C7(32); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+HEXYL(52)=C7(32) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1074; RMG #2699 +! Template reaction: R_Recombination +! Flux pairs: HEPTYL(53), C8(33); METHYL(47), C8(33); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+HEPTYL(53)=C8(33) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1075; RMG #2705 +! Template reaction: R_Recombination +! Flux pairs: OCTYL(54), C9(34); METHYL(47), C9(34); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+OCTYL(54)=C9(34) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1076; RMG #2711 +! Template reaction: R_Recombination +! Flux pairs: NONYL(55), C10(35); METHYL(47), C10(35); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+NONYL(55)=C10(35) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1077; RMG #2718 +! Template reaction: R_Recombination +! Flux pairs: DECYL(56), C11(36); METHYL(47), C11(36); +! From training reaction 10 used for C_methyl;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +METHYL(47)+DECYL(56)=C11(36) 1.230000e+15 -0.562 0.021 + +! Reaction index: Chemkin #1078; RMG #3029 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD11(24)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1079; RMG #3034 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD10(23)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1080; RMG #3039 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD9(22)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1081; RMG #3044 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD8(21)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1082; RMG #3049 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD7(20)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1083; RMG #3054 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD6(19)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1084; RMG #3059 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD5(18)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1085; RMG #3064 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD4(17)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1086; RMG #3069 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD3(16)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1087; RMG #3074 +! Template reaction: Disproportionation +! From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD2(15)=PDD(1)+STYRENE(3) 6.330000e+14 -0.700 0.000 + +! Reaction index: Chemkin #1088; RMG #3079 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD1(14)=PDD(1)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1089; RMG #3084 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+RAD12(25)=PDD(1)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1090; RMG #3193 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+EBZYL2(60)=PDD(1)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1091; RMG #4645 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD10(23); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD10(23)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1092; RMG #4646 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD9(22); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD9(22)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1093; RMG #4647 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD8(21); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD8(21)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1094; RMG #4648 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD7(20); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD7(20)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1095; RMG #4649 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD6(19); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD6(19)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1096; RMG #4650 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD5(18); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD5(18)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1097; RMG #4651 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD4(17); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD4(17)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1098; RMG #4652 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD3(16); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD3(16)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1099; RMG #4653 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD2(15); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD2(15)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1100; RMG #4654 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD11(24); +! Estimated using an average for rate rule [C/H2/NonDeC;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD11(24)+C1(26) 1.606000e-02 4.340 6.610 + +! Reaction index: Chemkin #1101; RMG #4655 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD1(14); +! From training reaction 1479 used for C/H2/CbCs;C_methyl +! Exact match found for rate rule [C/H2/CbCs;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD1(14)+C1(26) 5.160000e-03 4.340 4.800 + +! Reaction index: Chemkin #1102; RMG #4656 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); PDD(1), RAD12(25); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+PDD(1)=RAD12(25)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1103; RMG #5608 +! Template reaction: Disproportionation +! Estimated using template [C_pri_rad;Cmethyl_Csrad] for rate rule [C_rad/H2/Cb;Cmethyl_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +BENZYL(58)+EBZYL2(60)=TOLUENE(2)+STYRENE(3) 3.450974e+13 -0.233 -0.043 + +! Reaction index: Chemkin #1104; RMG #6693 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); TOLUENE(2), BENZYL(58); +! Matched reaction 267 C7H8 + CH3_r3 <=> CH4p + C7H7_p in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cb;C_methyl] +! family: H_Abstraction +METHYL(47)+TOLUENE(2)=BENZYL(58)+C1(26) 1.070000e+06 2.268 4.392 + +! Reaction index: Chemkin #1105; RMG #6701 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); BENZYL(58), TOLUENE(2); +! Matched reaction 881 C7H7 + C2H6 <=> C7H8 + C2H5 in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cb;C_rad/H2/Cs\H3] +! family: H_Abstraction +BENZYL(58)+C2(27)=ETHYL(48)+TOLUENE(2) 8.100000e-02 4.340 17.600 + +! Reaction index: Chemkin #1106; RMG #6709 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+TOLUENE(2)=BENZYL(58)+C3(28) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1107; RMG #6717 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +BUTYL(50)+TOLUENE(2)=BENZYL(58)+C4(29) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1108; RMG #6725 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PENTYL(51)+TOLUENE(2)=BENZYL(58)+C5(30) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1109; RMG #6733 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +HEXYL(52)+TOLUENE(2)=BENZYL(58)+C6(31) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1110; RMG #6741 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +HEPTYL(53)+TOLUENE(2)=BENZYL(58)+C7(32) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1111; RMG #6749 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +OCTYL(54)+TOLUENE(2)=BENZYL(58)+C8(33) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1112; RMG #6757 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +NONYL(55)+TOLUENE(2)=BENZYL(58)+C9(34) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1113; RMG #6765 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +DECYL(56)+TOLUENE(2)=BENZYL(58)+C10(35) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1114; RMG #6773 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +UDECYL(57)+TOLUENE(2)=BENZYL(58)+C11(36) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1115; RMG #6804 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+TOLUENE(2)=BENZYL(58)+ETHBENZ(4) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1116; RMG #6812 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+TOLUENE(2)=BENZYL(58)+BENZ3(5) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1117; RMG #6820 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+TOLUENE(2)=BENZYL(58)+BENZ4(6) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1118; RMG #6828 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A5yl(63)+TOLUENE(2)=BENZYL(58)+BENZ5(7) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1119; RMG #6836 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A6yl(64)+TOLUENE(2)=BENZYL(58)+BENZ6(8) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1120; RMG #6840 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A7yl(65)+TOLUENE(2)=BENZYL(58)+BENZ7(9) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1121; RMG #6844 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A8yl(66)+TOLUENE(2)=BENZYL(58)+BENZ8(10) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1122; RMG #6848 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A9yl(67)+TOLUENE(2)=BENZYL(58)+BENZ9(11) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1123; RMG #6852 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); TOLUENE(2), BENZYL(58); +! Estimated using an average for rate rule [C/H3/Cb;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A10yl(68)+TOLUENE(2)=BENZYL(58)+BENZ10(12) 7.380000e-04 4.340 6.900 + +! Reaction index: Chemkin #1124; RMG #7416 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL(59)+EBZYL2(60)=STYRENE(3)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 +DUPLICATE + +! Reaction index: Chemkin #1125; RMG #7430 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+EBZYL2(60)=STYRENE(3)+ETHBENZ(4) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1126; RMG #7431 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL(59)+EBZYL2(60)=STYRENE(3)+ETHBENZ(4) 6.900000e+13 -0.350 0.000 +DUPLICATE + +! Reaction index: Chemkin #1127; RMG #7486 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +EBZYL2(60)+A3yl(61)=STYRENE(3)+BENZ3(5) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1128; RMG #7547 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A4yl(62)+EBZYL2(60)=STYRENE(3)+BENZ4(6) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1129; RMG #7614 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A5yl(63)+EBZYL2(60)=STYRENE(3)+BENZ5(7) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1130; RMG #7687 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A6yl(64)+EBZYL2(60)=STYRENE(3)+BENZ6(8) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1131; RMG #7766 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A7yl(65)+EBZYL2(60)=STYRENE(3)+BENZ7(9) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1132; RMG #7851 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A8yl(66)+EBZYL2(60)=STYRENE(3)+BENZ8(10) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1133; RMG #7942 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A9yl(67)+EBZYL2(60)=STYRENE(3)+BENZ9(11) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1134; RMG #8039 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +A10yl(68)+EBZYL2(60)=BENZ10(12)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1135; RMG #8221 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+EBZYL2(60)=C2(27)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1136; RMG #8232 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +PROPYL(49)+EBZYL2(60)=C3(28)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1137; RMG #8243 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +BUTYL(50)+EBZYL2(60)=C4(29)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1138; RMG #8260 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +PENTYL(51)+EBZYL2(60)=C5(30)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1139; RMG #8277 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +HEXYL(52)+EBZYL2(60)=C6(31)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1140; RMG #8300 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +HEPTYL(53)+EBZYL2(60)=C7(32)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1141; RMG #8323 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +OCTYL(54)+EBZYL2(60)=C8(33)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1142; RMG #8352 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +NONYL(55)+EBZYL2(60)=C9(34)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1143; RMG #8381 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +DECYL(56)+EBZYL2(60)=C10(35)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1144; RMG #8416 +! Template reaction: Disproportionation +! From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +UDECYL(57)+EBZYL2(60)=C11(36)+STYRENE(3) 6.900000e+13 -0.350 0.000 + +! Reaction index: Chemkin #1145; RMG #10377 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); EBZYL2(60), ETHBENZ(4); +! From training reaction 3039 used for C/H2/CbCs;C_rad/H/CbCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CbCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL2(60)+PDD(1)=RAD1(14)+ETHBENZ(4) 9.500000e-04 4.340 10.000 + +! Reaction index: Chemkin #1146; RMG #10391 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD2(15)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1147; RMG #10395 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD3(16)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1148; RMG #10399 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD4(17)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1149; RMG #10403 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD5(18)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1150; RMG #10407 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD6(19)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1151; RMG #10411 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD7(20)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1152; RMG #10415 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD8(21)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1153; RMG #10419 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD9(22)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1154; RMG #10423 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD10(23)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1155; RMG #10427 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD11(24)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.620000e-04 4.340 4.500 + +! Reaction index: Chemkin #1156; RMG #10431 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +RAD12(25)+ETHBENZ(4)=EBZYL2(60)+PDD(1) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1157; RMG #10575 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C2ene(37); ETHYL(48), ETHBENZ(4); +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +ETHYL(48)+EBZYL2(60)=C2ene(37)+ETHBENZ(4) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1158; RMG #10583 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C3ene(38); PROPYL(49), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PROPYL(49)+EBZYL2(60)=C3ene(38)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1159; RMG #10604 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C4ene(39); BUTYL(50), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +BUTYL(50)+EBZYL2(60)=C4ene(39)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1160; RMG #10629 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C5ene(40); PENTYL(51), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +PENTYL(51)+EBZYL2(60)=C5ene(40)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1161; RMG #10658 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C6ene(41); HEXYL(52), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEXYL(52)+EBZYL2(60)=C6ene(41)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1162; RMG #10691 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C7ene(42); HEPTYL(53), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +HEPTYL(53)+EBZYL2(60)=C7ene(42)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1163; RMG #10728 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C8ene(43); OCTYL(54), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +OCTYL(54)+EBZYL2(60)=C8ene(43)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1164; RMG #10769 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C9ene(44); NONYL(55), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +NONYL(55)+EBZYL2(60)=C9ene(44)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1165; RMG #10814 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C10ene(45); DECYL(56), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +DECYL(56)+EBZYL2(60)=C10ene(45)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1166; RMG #10863 +! Template reaction: Disproportionation +! Flux pairs: EBZYL2(60), C11ene(46); UDECYL(57), ETHBENZ(4); +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +UDECYL(57)+EBZYL2(60)=C11ene(46)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1167; RMG #10916 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); EBZYL2(60), ETHBENZ(4); +! Matched reaction 841 C8H9 + CH4b <=> C8H10 + CH3_p23 in H_Abstraction/training +! This reaction matched rate rule [C/H2/CbCs;C_methyl] +! family: H_Abstraction +EBZYL2(60)+C1(26)=METHYL(47)+ETHBENZ(4) 2.676000e-02 4.340 21.800 + +! Reaction index: Chemkin #1168; RMG #10917 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); ETHBENZ(4), EBZYL(59); +! From training reaction 114 used for C/H3/Cs;C_methyl +! Exact match found for rate rule [C/H3/Cs;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+ETHBENZ(4)=EBZYL(59)+C1(26) 6.000000e+12 0.000 12.620 + +! Reaction index: Chemkin #1169; RMG #10925 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); EBZYL2(60), ETHBENZ(4); +! Matched reaction 882 C8H9 + C2H6 <=> C8H10 + C2H5 in H_Abstraction/training +! This reaction matched rate rule [C/H2/CbCs;C_rad/H2/Cs\H3] +! family: H_Abstraction +EBZYL2(60)+C2(27)=ETHYL(48)+ETHBENZ(4) 3.408000e-02 4.340 18.200 + +! Reaction index: Chemkin #1170; RMG #10926 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); EBZYL(59), ETHBENZ(4); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C2(27)=ETHYL(48)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1171; RMG #10934 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PROPYL(49)+ETHBENZ(4)=EBZYL2(60)+C3(28) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1172; RMG #10935 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); ETHBENZ(4), EBZYL(59); +! Estimated using an average for rate rule [C/H3/Cs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+ETHBENZ(4)=EBZYL(59)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1173; RMG #10943 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +BUTYL(50)+ETHBENZ(4)=EBZYL2(60)+C4(29) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1174; RMG #10944 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C4(29)=BUTYL(50)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1175; RMG #10952 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +PENTYL(51)+ETHBENZ(4)=EBZYL2(60)+C5(30) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1176; RMG #10953 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C5(30)=PENTYL(51)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1177; RMG #10961 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEXYL(52)+ETHBENZ(4)=EBZYL2(60)+C6(31) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1178; RMG #10962 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C6(31)=HEXYL(52)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1179; RMG #10970 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +HEPTYL(53)+ETHBENZ(4)=EBZYL2(60)+C7(32) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1180; RMG #10971 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C7(32)=HEPTYL(53)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1181; RMG #10979 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +OCTYL(54)+ETHBENZ(4)=EBZYL2(60)+C8(33) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1182; RMG #10980 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C8(33)=OCTYL(54)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1183; RMG #10988 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +NONYL(55)+ETHBENZ(4)=EBZYL2(60)+C9(34) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1184; RMG #10989 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C9(34)=NONYL(55)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1185; RMG #10997 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +DECYL(56)+ETHBENZ(4)=EBZYL2(60)+C10(35) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1186; RMG #10998 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C10(35)=DECYL(56)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1187; RMG #11006 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +UDECYL(57)+ETHBENZ(4)=EBZYL2(60)+C11(36) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1188; RMG #11007 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +EBZYL(59)+C11(36)=UDECYL(57)+ETHBENZ(4) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1189; RMG #11011 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); EBZYL2(60), ETHBENZ(4); +! Matched reaction 1449 C7H8 + C8H9 <=> C8H10 + C7H7 in H_Abstraction/training +! This reaction matched rate rule [C/H2/CbCs;C_rad/H2/Cb] +! family: H_Abstraction +EBZYL2(60)+TOLUENE(2)=BENZYL(58)+ETHBENZ(4) 1.440000e-03 4.340 13.100 + +! Reaction index: Chemkin #1190; RMG #11037 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +EBZYL(59)+ETHBENZ(4)=EBZYL2(60)+ETHBENZ(4) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1191; RMG #11045 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A3yl(61)+ETHBENZ(4)=EBZYL2(60)+BENZ3(5) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1192; RMG #11046 +! Template reaction: H_Abstraction +! Flux pairs: BENZ3(5), A3yl(61); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ3(5)=A3yl(61)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1193; RMG #11054 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+ETHBENZ(4)=EBZYL2(60)+BENZ4(6) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1194; RMG #11055 +! Template reaction: H_Abstraction +! Flux pairs: BENZ4(6), A4yl(62); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ4(6)=A4yl(62)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1195; RMG #11063 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+ETHBENZ(4)=EBZYL2(60)+BENZ5(7) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1196; RMG #11064 +! Template reaction: H_Abstraction +! Flux pairs: BENZ5(7), A5yl(63); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ5(7)=A5yl(63)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1197; RMG #11068 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+ETHBENZ(4)=EBZYL2(60)+BENZ6(8) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1198; RMG #11069 +! Template reaction: H_Abstraction +! Flux pairs: BENZ6(8), A6yl(64); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ6(8)=A6yl(64)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1199; RMG #11073 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+ETHBENZ(4)=EBZYL2(60)+BENZ7(9) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1200; RMG #11074 +! Template reaction: H_Abstraction +! Flux pairs: BENZ7(9), A7yl(65); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ7(9)=A7yl(65)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1201; RMG #11078 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+ETHBENZ(4)=EBZYL2(60)+BENZ8(10) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1202; RMG #11079 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ8(10)=A8yl(66)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1203; RMG #11083 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+ETHBENZ(4)=EBZYL2(60)+BENZ9(11) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1204; RMG #11084 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ9(11)=A9yl(67)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1205; RMG #11088 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); ETHBENZ(4), EBZYL2(60); +! Estimated using an average for rate rule [C/H2/CbCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+ETHBENZ(4)=EBZYL2(60)+BENZ10(12) 5.940000e-04 4.340 4.900 + +! Reaction index: Chemkin #1206; RMG #11089 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +EBZYL(59)+BENZ10(12)=A10yl(68)+ETHBENZ(4) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1207; RMG #11094 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +EBZYL2(60)+A3yl(61)=A3ene(69)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1208; RMG #11147 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+EBZYL2(60)=A4ene(70)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1209; RMG #11204 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+EBZYL2(60)=A5ene(71)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1210; RMG #11265 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+EBZYL2(60)=A6ene(72)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1211; RMG #11330 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+EBZYL2(60)=A7ene(73)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1212; RMG #11399 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+EBZYL2(60)=A8ene(74)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1213; RMG #11472 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+EBZYL2(60)=A9ene(75)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1214; RMG #11549 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+EBZYL2(60)=A10ene(76)+ETHBENZ(4) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1215; RMG #12770 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ3(5), A3yl(61); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ3(5)=A3yl(61)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1216; RMG #12780 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A3yl(61), BENZ3(5); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C2(27)=ETHYL(48)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1217; RMG #12790 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ3(5), A3yl(61); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ3(5)=A3yl(61)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1218; RMG #12800 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C4(29)=BUTYL(50)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1219; RMG #12810 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C5(30)=PENTYL(51)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1220; RMG #12820 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C6(31)=HEXYL(52)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1221; RMG #12830 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C7(32)=HEPTYL(53)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1222; RMG #12840 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C8(33)=OCTYL(54)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1223; RMG #12850 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C9(34)=NONYL(55)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1224; RMG #12860 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C10(35)=DECYL(56)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1225; RMG #12866 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A3yl(61)+C11(36)=UDECYL(57)+BENZ3(5) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1226; RMG #12919 +! Template reaction: H_Abstraction +! Flux pairs: BENZ4(6), A4yl(62); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ4(6)=A4yl(62)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1227; RMG #12925 +! Template reaction: H_Abstraction +! Flux pairs: BENZ5(7), A5yl(63); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ5(7)=A5yl(63)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1228; RMG #12931 +! Template reaction: H_Abstraction +! Flux pairs: BENZ6(8), A6yl(64); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ6(8)=A6yl(64)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1229; RMG #12937 +! Template reaction: H_Abstraction +! Flux pairs: BENZ7(9), A7yl(65); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ7(9)=A7yl(65)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1230; RMG #12943 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ8(10)=A8yl(66)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1231; RMG #12949 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ9(11)=A9yl(67)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1232; RMG #12955 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A3yl(61)+BENZ10(12)=A10yl(68)+BENZ3(5) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1233; RMG #14701 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ4(6), A4yl(62); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ4(6)=A4yl(62)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1234; RMG #14712 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A4yl(62), BENZ4(6); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C2(27)=ETHYL(48)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1235; RMG #14723 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ4(6), A4yl(62); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ4(6)=A4yl(62)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1236; RMG #14734 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C4(29)=BUTYL(50)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1237; RMG #14745 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C5(30)=PENTYL(51)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1238; RMG #14756 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C6(31)=HEXYL(52)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1239; RMG #14767 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C7(32)=HEPTYL(53)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1240; RMG #14778 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C8(33)=OCTYL(54)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1241; RMG #14789 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C9(34)=NONYL(55)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1242; RMG #14796 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C10(35)=DECYL(56)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1243; RMG #14803 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A4yl(62)+C11(36)=UDECYL(57)+BENZ4(6) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1244; RMG #14864 +! Template reaction: H_Abstraction +! Flux pairs: BENZ5(7), A5yl(63); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+BENZ5(7)=A5yl(63)+BENZ4(6) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1245; RMG #14871 +! Template reaction: H_Abstraction +! Flux pairs: BENZ6(8), A6yl(64); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+BENZ6(8)=A6yl(64)+BENZ4(6) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1246; RMG #14878 +! Template reaction: H_Abstraction +! Flux pairs: BENZ7(9), A7yl(65); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+BENZ7(9)=A7yl(65)+BENZ4(6) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1247; RMG #14885 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+BENZ8(10)=A8yl(66)+BENZ4(6) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1248; RMG #14892 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+BENZ9(11)=A9yl(67)+BENZ4(6) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1249; RMG #14899 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A4yl(62)+BENZ10(12)=A10yl(68)+BENZ4(6) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1250; RMG #16698 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ5(7), A5yl(63); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ5(7)=A5yl(63)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1251; RMG #16710 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A5yl(63), BENZ5(7); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C2(27)=ETHYL(48)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1252; RMG #16722 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ5(7), A5yl(63); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ5(7)=A5yl(63)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1253; RMG #16734 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C4(29)=BUTYL(50)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1254; RMG #16746 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C5(30)=PENTYL(51)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1255; RMG #16758 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C6(31)=HEXYL(52)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1256; RMG #16770 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C7(32)=HEPTYL(53)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1257; RMG #16782 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C8(33)=OCTYL(54)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1258; RMG #16790 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C9(34)=NONYL(55)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1259; RMG #16798 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C10(35)=DECYL(56)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1260; RMG #16806 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A5yl(63)+C11(36)=UDECYL(57)+BENZ5(7) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1261; RMG #16877 +! Template reaction: H_Abstraction +! Flux pairs: BENZ6(8), A6yl(64); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A5yl(63)+BENZ6(8)=A6yl(64)+BENZ5(7) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1262; RMG #16885 +! Template reaction: H_Abstraction +! Flux pairs: BENZ7(9), A7yl(65); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A5yl(63)+BENZ7(9)=A7yl(65)+BENZ5(7) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1263; RMG #16893 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A5yl(63)+BENZ8(10)=A8yl(66)+BENZ5(7) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1264; RMG #16901 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A5yl(63)+BENZ9(11)=A9yl(67)+BENZ5(7) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1265; RMG #16909 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A5yl(63)+BENZ10(12)=A10yl(68)+BENZ5(7) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1266; RMG #18749 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ6(8), A6yl(64); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ6(8)=A6yl(64)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1267; RMG #18762 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A6yl(64), BENZ6(8); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C2(27)=ETHYL(48)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1268; RMG #18775 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ6(8), A6yl(64); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ6(8)=A6yl(64)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1269; RMG #18788 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C4(29)=BUTYL(50)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1270; RMG #18801 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C5(30)=PENTYL(51)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1271; RMG #18814 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C6(31)=HEXYL(52)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1272; RMG #18827 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C7(32)=HEPTYL(53)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1273; RMG #18836 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C8(33)=OCTYL(54)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1274; RMG #18845 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C9(34)=NONYL(55)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1275; RMG #18854 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C10(35)=DECYL(56)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1276; RMG #18863 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A6yl(64)+C11(36)=UDECYL(57)+BENZ6(8) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1277; RMG #18938 +! Template reaction: H_Abstraction +! Flux pairs: BENZ7(9), A7yl(65); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A6yl(64)+BENZ7(9)=A7yl(65)+BENZ6(8) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1278; RMG #18947 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A6yl(64)+BENZ8(10)=A8yl(66)+BENZ6(8) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1279; RMG #18956 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A6yl(64)+BENZ9(11)=A9yl(67)+BENZ6(8) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1280; RMG #18965 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A6yl(64)+BENZ10(12)=A10yl(68)+BENZ6(8) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1281; RMG #20834 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ7(9), A7yl(65); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ7(9)=A7yl(65)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1282; RMG #20848 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A7yl(65), BENZ7(9); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C2(27)=ETHYL(48)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1283; RMG #20862 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ7(9), A7yl(65); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ7(9)=A7yl(65)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1284; RMG #20876 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C4(29)=BUTYL(50)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1285; RMG #20890 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C5(30)=PENTYL(51)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1286; RMG #20904 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C6(31)=HEXYL(52)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1287; RMG #20914 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C7(32)=HEPTYL(53)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1288; RMG #20924 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C8(33)=OCTYL(54)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1289; RMG #20934 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C9(34)=NONYL(55)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1290; RMG #20944 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C10(35)=DECYL(56)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1291; RMG #20954 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A7yl(65)+C11(36)=UDECYL(57)+BENZ7(9) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1292; RMG #21047 +! Template reaction: H_Abstraction +! Flux pairs: BENZ8(10), A8yl(66); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A7yl(65)+BENZ8(10)=A8yl(66)+BENZ7(9) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1293; RMG #21057 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A7yl(65)+BENZ9(11)=A9yl(67)+BENZ7(9) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1294; RMG #21067 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A7yl(65)+BENZ10(12)=A10yl(68)+BENZ7(9) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1295; RMG #22953 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ8(10), A8yl(66); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ8(10)=A8yl(66)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1296; RMG #22968 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A8yl(66), BENZ8(10); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C2(27)=ETHYL(48)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1297; RMG #22983 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ8(10), A8yl(66); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ8(10)=A8yl(66)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1298; RMG #22998 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C4(29)=BUTYL(50)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1299; RMG #23013 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C5(30)=PENTYL(51)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1300; RMG #23024 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C6(31)=HEXYL(52)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1301; RMG #23035 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C7(32)=HEPTYL(53)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1302; RMG #23046 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C8(33)=OCTYL(54)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1303; RMG #23057 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C9(34)=NONYL(55)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1304; RMG #23068 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C10(35)=DECYL(56)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1305; RMG #23079 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A8yl(66)+C11(36)=UDECYL(57)+BENZ8(10) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1306; RMG #23192 +! Template reaction: H_Abstraction +! Flux pairs: BENZ9(11), A9yl(67); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A8yl(66)+BENZ9(11)=A9yl(67)+BENZ8(10) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1307; RMG #23203 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A8yl(66)+BENZ10(12)=A10yl(68)+BENZ8(10) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1308; RMG #25094 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ9(11), A9yl(67); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ9(11)=A9yl(67)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1309; RMG #25110 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A9yl(67), BENZ9(11); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C2(27)=ETHYL(48)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1310; RMG #25126 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ9(11), A9yl(67); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ9(11)=A9yl(67)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1311; RMG #25142 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C4(29)=BUTYL(50)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1312; RMG #25154 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C5(30)=PENTYL(51)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1313; RMG #25166 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C6(31)=HEXYL(52)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1314; RMG #25178 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C7(32)=HEPTYL(53)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1315; RMG #25190 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C8(33)=OCTYL(54)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1316; RMG #25202 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C9(34)=NONYL(55)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1317; RMG #25214 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C10(35)=DECYL(56)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1318; RMG #25226 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A9yl(67)+C11(36)=UDECYL(57)+BENZ9(11) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1319; RMG #25361 +! Template reaction: H_Abstraction +! Flux pairs: BENZ10(12), A10yl(68); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +A9yl(67)+BENZ10(12)=A10yl(68)+BENZ9(11) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1320; RMG #27245 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); BENZ10(12), A10yl(68); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +METHYL(47)+BENZ10(12)=A10yl(68)+C1(26) 2.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1321; RMG #27262 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); A10yl(68), BENZ10(12); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C2(27)=ETHYL(48)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1322; RMG #27279 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); BENZ10(12), A10yl(68); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +PROPYL(49)+BENZ10(12)=A10yl(68)+C3(28) 1.630301e-04 4.810 8.490 + +! Reaction index: Chemkin #1323; RMG #27292 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C4(29)=BUTYL(50)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1324; RMG #27305 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C5(30)=PENTYL(51)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1325; RMG #27318 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C6(31)=HEXYL(52)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1326; RMG #27331 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C7(32)=HEPTYL(53)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1327; RMG #27344 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C8(33)=OCTYL(54)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1328; RMG #27357 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +A10yl(68)+C10(35)=DECYL(56)+BENZ10(12) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1329; RMG #32684 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C2(27), ETHYL(48); +! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training +! This reaction matched rate rule [C/H3/Cs\H3;C_methyl] +! family: H_Abstraction +METHYL(47)+C2(27)=ETHYL(48)+C1(26) 3.500000e+01 3.440 10.384 + +! Reaction index: Chemkin #1330; RMG #32685 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C2(27), ETHYL(48); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C2(27)=ETHYL(48)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1331; RMG #32686 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C2(27), ETHYL(48); +! Estimated using an average for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C2(27)=ETHYL(48)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1332; RMG #32687 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); ETHYL(48), C2(27); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +ETHYL(48)+C5(30)=PENTYL(51)+C2(27) 5.520000e-03 4.340 9.200 + +! Reaction index: Chemkin #1333; RMG #32688 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); ETHYL(48), C2(27); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +ETHYL(48)+C6(31)=HEXYL(52)+C2(27) 5.520000e-03 4.340 9.200 + +! Reaction index: Chemkin #1334; RMG #32689 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); ETHYL(48), C2(27); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +ETHYL(48)+C7(32)=HEPTYL(53)+C2(27) 5.520000e-03 4.340 9.200 + +! Reaction index: Chemkin #1335; RMG #32690 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); ETHYL(48), C2(27); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +ETHYL(48)+C8(33)=OCTYL(54)+C2(27) 5.520000e-03 4.340 9.200 + +! Reaction index: Chemkin #1336; RMG #32691 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); ETHYL(48), C2(27); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +ETHYL(48)+C9(34)=NONYL(55)+C2(27) 5.520000e-03 4.340 9.200 + +! Reaction index: Chemkin #1337; RMG #32692 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); ETHYL(48), C2(27); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs\H3] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +ETHYL(48)+C10(35)=DECYL(56)+C2(27) 5.520000e-03 4.340 9.200 + +! Reaction index: Chemkin #1338; RMG #32767 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C3(28), PROPYL(49); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C3(28)=PROPYL(49)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1339; RMG #32771 +! Template reaction: H_Abstraction +! Flux pairs: C4(29), BUTYL(50); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C4(29)=BUTYL(50)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1340; RMG #32773 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C5(30)=PENTYL(51)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1341; RMG #32775 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C6(31)=HEXYL(52)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1342; RMG #32777 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C7(32)=HEPTYL(53)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1343; RMG #32779 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C8(33)=OCTYL(54)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1344; RMG #32781 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C9(34)=NONYL(55)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1345; RMG #32783 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C10(35)=DECYL(56)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1346; RMG #32785 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PROPYL(49)+C11(36)=UDECYL(57)+C3(28) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1347; RMG #32923 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C4(29), BUTYL(50); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C4(29)=BUTYL(50)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1348; RMG #32928 +! Template reaction: H_Abstraction +! Flux pairs: C5(30), PENTYL(51); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C5(30)=PENTYL(51)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1349; RMG #32930 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C6(31)=HEXYL(52)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1350; RMG #32932 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C7(32)=HEPTYL(53)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1351; RMG #32934 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C8(33)=OCTYL(54)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1352; RMG #32936 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C9(34)=NONYL(55)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1353; RMG #32938 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +BUTYL(50)+C10(35)=DECYL(56)+C4(29) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1354; RMG #33096 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C5(30), PENTYL(51); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C5(30)=PENTYL(51)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1355; RMG #33107 +! Template reaction: H_Abstraction +! Flux pairs: C6(31), HEXYL(52); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PENTYL(51)+C6(31)=HEXYL(52)+C5(30) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1356; RMG #33110 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PENTYL(51)+C7(32)=HEPTYL(53)+C5(30) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1357; RMG #33113 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PENTYL(51)+C8(33)=OCTYL(54)+C5(30) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1358; RMG #33116 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PENTYL(51)+C9(34)=NONYL(55)+C5(30) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1359; RMG #33119 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PENTYL(51)+C10(35)=DECYL(56)+C5(30) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1360; RMG #33122 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +PENTYL(51)+C11(36)=UDECYL(57)+C5(30) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1361; RMG #33343 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C6(31), HEXYL(52); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C6(31)=HEXYL(52)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1362; RMG #33356 +! Template reaction: H_Abstraction +! Flux pairs: C7(32), HEPTYL(53); HEXYL(52), C6(31); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEXYL(52)+C7(32)=HEPTYL(53)+C6(31) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1363; RMG #33359 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); HEXYL(52), C6(31); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEXYL(52)+C8(33)=OCTYL(54)+C6(31) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1364; RMG #33362 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); HEXYL(52), C6(31); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEXYL(52)+C9(34)=NONYL(55)+C6(31) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1365; RMG #33365 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); HEXYL(52), C6(31); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEXYL(52)+C10(35)=DECYL(56)+C6(31) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1366; RMG #33368 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); HEXYL(52), C6(31); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEXYL(52)+C11(36)=UDECYL(57)+C6(31) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1367; RMG #33609 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C7(32), HEPTYL(53); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C7(32)=HEPTYL(53)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1368; RMG #33631 +! Template reaction: H_Abstraction +! Flux pairs: C8(33), OCTYL(54); HEPTYL(53), C7(32); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEPTYL(53)+C8(33)=OCTYL(54)+C7(32) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1369; RMG #33635 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); HEPTYL(53), C7(32); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEPTYL(53)+C9(34)=NONYL(55)+C7(32) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1370; RMG #33639 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); HEPTYL(53), C7(32); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEPTYL(53)+C10(35)=DECYL(56)+C7(32) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1371; RMG #33643 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); HEPTYL(53), C7(32); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +HEPTYL(53)+C11(36)=UDECYL(57)+C7(32) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1372; RMG #33947 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C8(33), OCTYL(54); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C8(33)=OCTYL(54)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1373; RMG #33972 +! Template reaction: H_Abstraction +! Flux pairs: C9(34), NONYL(55); OCTYL(54), C8(33); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +OCTYL(54)+C9(34)=NONYL(55)+C8(33) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1374; RMG #33976 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); OCTYL(54), C8(33); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +OCTYL(54)+C10(35)=DECYL(56)+C8(33) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1375; RMG #33980 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); OCTYL(54), C8(33); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +OCTYL(54)+C11(36)=UDECYL(57)+C8(33) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1376; RMG #34332 +! Template reaction: H_Abstraction +! Flux pairs: C10(35), DECYL(56); NONYL(55), C9(34); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +NONYL(55)+C10(35)=DECYL(56)+C9(34) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1377; RMG #34700 +! Template reaction: H_Abstraction +! Flux pairs: METHYL(47), C1(26); C10(35), DECYL(56); +! Estimated using template [C/H3/Cs\OneNonDe;C_methyl] for rate rule [C/H3/Cs\H2\Cs;C_methyl] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +METHYL(47)+C10(35)=DECYL(56)+C1(26) 4.000000e+00 3.570 7.717 + +! Reaction index: Chemkin #1378; RMG #34741 +! Template reaction: H_Abstraction +! Flux pairs: C11(36), UDECYL(57); DECYL(56), C10(35); +! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +DECYL(56)+C11(36)=UDECYL(57)+C10(35) 3.260601e-04 4.810 8.490 + +! Reaction index: Chemkin #1379; RMG #4630 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+C18H31(86)=C11ene(46)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1380; RMG #8859 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+EBZYL(59)=C11ene(46)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1381; RMG #8892 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(334)+EBZYL2(60)=C11ene(46)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1382; RMG #30606 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(334), C11ene(46); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+PDD(1)=C11ene(46)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1383; RMG #30945 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD2(15)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1384; RMG #31110 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD3(16)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1385; RMG #31275 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD4(17)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1386; RMG #31440 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD5(18)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1387; RMG #31605 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD6(19)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1388; RMG #31770 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD7(20)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1389; RMG #31935 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD8(21)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1390; RMG #32100 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD9(22)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1391; RMG #32265 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD10(23)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1392; RMG #32430 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD11(24)=S(334)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1393; RMG #32595 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+RAD12(25)=S(334)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1394; RMG #35583 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(334)+ETHYL(48)=C11ene(46)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1395; RMG #35896 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+PROPYL(49)=C3ene(38)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1396; RMG #36489 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+BUTYL(50)=C4ene(39)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1397; RMG #37150 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+PENTYL(51)=C5ene(40)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1398; RMG #37873 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+HEXYL(52)=C6ene(41)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1399; RMG #38652 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+HEPTYL(53)=C7ene(42)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1400; RMG #39481 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+OCTYL(54)=C8ene(43)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1401; RMG #40352 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+NONYL(55)=C9ene(44)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1402; RMG #41259 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+DECYL(56)=C10ene(45)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1403; RMG #42203 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+UDECYL(57)=C11ene(46)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1404; RMG #42218 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); S(334), C11ene(46); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(334)+C1(26)=C11ene(46)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1405; RMG #42231 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(334), C11ene(46); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(334)+C2(27)=C11ene(46)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1406; RMG #42244 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+PROPYL(49)=S(334)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1407; RMG #42257 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+BUTYL(50)=S(334)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1408; RMG #42270 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+PENTYL(51)=S(334)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1409; RMG #42283 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+HEXYL(52)=S(334)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1410; RMG #42296 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+HEPTYL(53)=S(334)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1411; RMG #42309 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+OCTYL(54)=S(334)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1412; RMG #42320 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+NONYL(55)=S(334)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1413; RMG #42331 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+DECYL(56)=S(334)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1414; RMG #42342 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+UDECYL(57)=S(334)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1415; RMG #42353 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(334), C11ene(46); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(334)+TOLUENE(2)=C11ene(46)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1416; RMG #42391 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+EBZYL(59)=S(334)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1417; RMG #42402 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C11ene(46)+A3yl(61)=S(334)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1418; RMG #42413 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C11ene(46)=S(334)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1419; RMG #42424 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C11ene(46)=S(334)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1420; RMG #42435 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C11ene(46)=S(334)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1421; RMG #42446 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C11ene(46)=S(334)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1422; RMG #42457 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C11ene(46)=S(334)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1423; RMG #42468 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C11ene(46)=S(334)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1424; RMG #42479 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C11ene(46)=S(334)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1425; RMG #42526 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A3yl(61)=A3ene(69)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1426; RMG #42604 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A4yl(62)=A4ene(70)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1427; RMG #42684 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A5yl(63)=A5ene(71)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1428; RMG #42766 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A6yl(64)=A6ene(72)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1429; RMG #42850 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A7yl(65)=A7ene(73)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1430; RMG #42936 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A8yl(66)=A8ene(74)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1431; RMG #43024 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A9yl(67)=A9ene(75)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1432; RMG #43114 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A10yl(68)=A10ene(76)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1433; RMG #49079 +! Template reaction: Disproportionation +! Estimated using average of templates [Y_rad_birad_trirad_quadrad;C/H2/De_Csrad] + [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.16227766017 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C18H31(86)+METHYL(47)=C1(26)+PDD(1) 1.053690e+11 0.048 0.031 + +! Reaction index: Chemkin #1434; RMG #49176 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad] +! Euclidian distance = 2.2360679775 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+EBZYL(59)=C1(26)+STYRENE(3) 5.551313e+11 0.096 0.062 + +! Reaction index: Chemkin #1435; RMG #49179 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +METHYL(47)+EBZYL2(60)=C1(26)+STYRENE(3) 1.811391e+13 -0.392 -0.011 + +! Reaction index: Chemkin #1436; RMG #49257 +! Template reaction: H_Abstraction +! Flux pairs: S(334), C11ene(46); ETHBENZ(4), EBZYL2(60); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+ETHBENZ(4)=C11ene(46)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1437; RMG #49795 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); ETHYL(48), C2ene(37); +! Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training +! This reaction matched rate rule [C_methyl;Cmethyl_Csrad] +! family: Disproportionation +METHYL(47)+ETHYL(48)=C2ene(37)+C1(26) 6.570000e+14 -0.680 0.000 + +! Reaction index: Chemkin #1438; RMG #49796 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); PROPYL(49), C3ene(38); +! Matched reaction 20 CH3 + C3H7-2 <=> CH4 + C3H6-2 in Disproportionation/training +! This reaction matched rate rule [C_methyl;C/H2/Nd_Csrad] +! family: Disproportionation +METHYL(47)+PROPYL(49)=C3ene(38)+C1(26) 2.300000e+13 -0.320 0.000 + +! Reaction index: Chemkin #1439; RMG #49798 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); BUTYL(50), C4ene(39); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+BUTYL(50)=C4ene(39)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1440; RMG #49800 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); PENTYL(51), C5ene(40); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+PENTYL(51)=C5ene(40)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1441; RMG #49802 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); HEXYL(52), C6ene(41); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+HEXYL(52)=C6ene(41)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1442; RMG #49804 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); HEPTYL(53), C7ene(42); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+HEPTYL(53)=C7ene(42)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1443; RMG #49806 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); OCTYL(54), C8ene(43); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+OCTYL(54)=C8ene(43)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1444; RMG #49808 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); NONYL(55), C9ene(44); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+NONYL(55)=C9ene(44)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1445; RMG #49810 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); DECYL(56), C10ene(45); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+DECYL(56)=C10ene(45)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1446; RMG #49812 +! Template reaction: Disproportionation +! Flux pairs: METHYL(47), C1(26); UDECYL(57), C11ene(46); +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+UDECYL(57)=C11ene(46)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1447; RMG #49819 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +METHYL(47)+A3yl(61)=A3ene(69)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1448; RMG #49825 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A4yl(62)+METHYL(47)=A4ene(70)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1449; RMG #49831 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A5yl(63)+METHYL(47)=A5ene(71)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1450; RMG #49837 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A6yl(64)+METHYL(47)=A6ene(72)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1451; RMG #49843 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A7yl(65)+METHYL(47)=A7ene(73)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1452; RMG #49849 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A8yl(66)+METHYL(47)=A8ene(74)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1453; RMG #49855 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A9yl(67)+METHYL(47)=A9ene(75)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1454; RMG #49861 +! Template reaction: Disproportionation +! Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +A10yl(68)+METHYL(47)=A10ene(76)+C1(26) 2.836493e+10 0.417 0.176 + +! Reaction index: Chemkin #1455; RMG #49114 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD10(23), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD10(23)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1456; RMG #49115 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD9(22), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD9(22)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1457; RMG #49116 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD8(21), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD8(21)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1458; RMG #49117 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD7(20), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD7(20)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1459; RMG #49118 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD6(19), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD6(19)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1460; RMG #49119 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD5(18), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD5(18)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1461; RMG #49120 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD4(17), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD4(17)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1462; RMG #49121 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD3(16), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD3(16)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1463; RMG #49122 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD2(15), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD2(15)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1464; RMG #49123 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD11(24), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H/NonDeC] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H/NonDeC] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD11(24)=S(334)+PDD(1) 9.781927e-04 4.260 6.640 + +! Reaction index: Chemkin #1465; RMG #49124 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); PDD(1), RAD1(14); +! From training reaction 1483 used for C/H2/CbCs;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+PDD(1)=S(1328)+RAD1(14) 2.980000e-03 4.340 12.500 + +! Reaction index: Chemkin #1466; RMG #49125 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); RAD12(25), PDD(1); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+RAD12(25)=S(334)+PDD(1) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1467; RMG #49159 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); TOLUENE(2), BENZYL(58); +! From training reaction 1439 used for C/H3/Cb;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [C/H3/Cb;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(334)+TOLUENE(2)=S(1328)+BENZYL(58) 3.690000e-03 4.340 15.400 + +! Reaction index: Chemkin #1468; RMG #49252 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); ETHBENZ(4), EBZYL2(60); +! From training reaction 1483 used for C/H2/CbCs;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+ETHBENZ(4)=S(1328)+EBZYL2(60) 2.980000e-03 4.340 12.500 + +! Reaction index: Chemkin #1469; RMG #49253 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); EBZYL(59), ETHBENZ(4); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+EBZYL(59)=S(334)+ETHBENZ(4) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1470; RMG #49296 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A3yl(61), BENZ3(5); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A3yl(61)=S(334)+BENZ3(5) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1471; RMG #49344 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A4yl(62), BENZ4(6); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A4yl(62)=S(334)+BENZ4(6) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1472; RMG #49385 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A5yl(63), BENZ5(7); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A5yl(63)=S(334)+BENZ5(7) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1473; RMG #49431 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A6yl(64), BENZ6(8); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A6yl(64)=S(334)+BENZ6(8) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1474; RMG #49482 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A7yl(65), BENZ7(9); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A7yl(65)=S(334)+BENZ7(9) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1475; RMG #49538 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A8yl(66), BENZ8(10); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A8yl(66)=S(334)+BENZ8(10) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1476; RMG #49599 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A9yl(67), BENZ9(11); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A9yl(67)=S(334)+BENZ9(11) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1477; RMG #49665 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); A10yl(68), BENZ10(12); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+A10yl(68)=S(334)+BENZ10(12) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1478; RMG #49866 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); METHYL(47), C1(26); +! From training reaction 759 used for C/H3/Cd\H_Cd\H\Cs;C_methyl +! Exact match found for rate rule [C/H3/Cd\H_Cd\H\Cs;C_methyl] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+METHYL(47)=S(334)+C1(26) 7.200000e-02 4.250 7.530 + +! Reaction index: Chemkin #1479; RMG #49869 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C2(27), ETHYL(48); +! From training reaction 871 used for C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2 +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(334)+C2(27)=S(1328)+ETHYL(48) 8.760000e-02 4.340 19.700 + +! Reaction index: Chemkin #1480; RMG #49876 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); PROPYL(49), C3(28); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+PROPYL(49)=S(334)+C3(28) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1481; RMG #49884 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); BUTYL(50), C4(29); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+BUTYL(50)=S(334)+C4(29) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1482; RMG #49896 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); PENTYL(51), C5(30); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+PENTYL(51)=S(334)+C5(30) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1483; RMG #49909 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); HEXYL(52), C6(31); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+HEXYL(52)=S(334)+C6(31) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1484; RMG #49926 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); HEPTYL(53), C7(32); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+HEPTYL(53)=S(334)+C7(32) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1485; RMG #49944 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); OCTYL(54), C8(33); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+OCTYL(54)=S(334)+C8(33) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1486; RMG #49966 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); NONYL(55), C9(34); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+NONYL(55)=S(334)+C9(34) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1487; RMG #49989 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); DECYL(56), C10(35); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+DECYL(56)=S(334)+C10(35) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1488; RMG #50016 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(334); UDECYL(57), C11(36); +! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd\H_Cd\H\Cs;C_rad/H2/Cs] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1328)+UDECYL(57)=S(334)+C11(36) 1.344361e-04 4.649 4.527 + +! Reaction index: Chemkin #1489; RMG #50399 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C11ene(46)=S(1328)+S(334) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1490; RMG #50927 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+C18H31(86)=S(1328)+PDD(1) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1491; RMG #51033 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H2/Cd;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+EBZYL(59)=S(1328)+STYRENE(3) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1492; RMG #51066 +! Template reaction: Disproportionation +! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(334)+EBZYL2(60)=S(1328)+STYRENE(3) 6.870000e+13 -0.350 -0.130 + +! Reaction index: Chemkin #1493; RMG #51922 +! Template reaction: Disproportionation +! From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(334)+ETHYL(48)=S(1328)+C2ene(37) 6.870000e+13 -0.350 -0.130 + +! Reaction index: Chemkin #1494; RMG #51939 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+PROPYL(49)=S(1328)+C3ene(38) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1495; RMG #51969 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+BUTYL(50)=S(1328)+C4ene(39) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1496; RMG #52001 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+PENTYL(51)=S(1328)+C5ene(40) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1497; RMG #52035 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+HEXYL(52)=S(1328)+C6ene(41) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1498; RMG #52071 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+HEPTYL(53)=S(1328)+C7ene(42) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1499; RMG #52109 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+OCTYL(54)=S(1328)+C8ene(43) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1500; RMG #52149 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+NONYL(55)=S(1328)+C9ene(44) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1501; RMG #52191 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+DECYL(56)=S(1328)+C10ene(45) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1502; RMG #52235 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+UDECYL(57)=S(1328)+C11ene(46) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1503; RMG #52552 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A3yl(61)=S(1328)+A3ene(69) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1504; RMG #52632 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A4yl(62)=S(1328)+A4ene(70) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1505; RMG #52714 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A5yl(63)=S(1328)+A5ene(71) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1506; RMG #52798 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A6yl(64)=S(1328)+A6ene(72) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1507; RMG #52884 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A7yl(65)=S(1328)+A7ene(73) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1508; RMG #52972 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A8yl(66)=S(1328)+A8ene(74) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1509; RMG #53062 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A9yl(67)=S(1328)+A9ene(75) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1510; RMG #53154 +! Template reaction: Disproportionation +! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad +! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(334)+A10yl(68)=S(1328)+A10ene(76) 2.900000e+12 0.000 -0.130 + +! Reaction index: Chemkin #1511; RMG #50925 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+C18H31(86)=S(1328)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1512; RMG #51031 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+EBZYL(59)=S(1328)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1513; RMG #51064 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1529)+EBZYL2(60)=S(1328)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1514; RMG #51705 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(1529), S(1328); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+PDD(1)=S(1328)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1515; RMG #51737 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD2(15)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1516; RMG #51747 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD3(16)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1517; RMG #51757 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD4(17)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1518; RMG #51767 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD5(18)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1519; RMG #51777 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD6(19)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1520; RMG #51787 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD7(20)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1521; RMG #51797 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD8(21)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1522; RMG #51807 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD9(22)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1523; RMG #51817 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD10(23)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1524; RMG #51827 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD11(24)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1525; RMG #51837 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+RAD12(25)=S(1529)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1526; RMG #51920 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1529)+ETHYL(48)=S(1328)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1527; RMG #51937 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+PROPYL(49)=S(1328)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1528; RMG #51967 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+BUTYL(50)=S(1328)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1529; RMG #51999 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+PENTYL(51)=S(1328)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1530; RMG #52033 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+HEXYL(52)=S(1328)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1531; RMG #52069 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+HEPTYL(53)=S(1328)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1532; RMG #52107 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+OCTYL(54)=S(1328)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1533; RMG #52147 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+NONYL(55)=S(1328)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1534; RMG #52189 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+DECYL(56)=S(1328)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1535; RMG #52233 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+UDECYL(57)=S(1328)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1536; RMG #52255 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(1529), S(1328); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1529)+C2(27)=S(1328)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1537; RMG #52267 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+PROPYL(49)=S(1529)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1538; RMG #52279 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+BUTYL(50)=S(1529)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1539; RMG #52291 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+PENTYL(51)=S(1529)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1540; RMG #52303 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+HEXYL(52)=S(1529)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1541; RMG #52315 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+HEPTYL(53)=S(1529)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1542; RMG #52327 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+OCTYL(54)=S(1529)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1543; RMG #52337 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+NONYL(55)=S(1529)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1544; RMG #52347 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+DECYL(56)=S(1529)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1545; RMG #52357 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+UDECYL(57)=S(1529)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1546; RMG #52367 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(1529), S(1328); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1529)+TOLUENE(2)=S(1328)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1547; RMG #52405 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+EBZYL(59)=S(1529)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1548; RMG #52415 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(1529), S(1328); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+ETHBENZ(4)=S(1328)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1549; RMG #52447 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A3yl(61)=S(1529)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1550; RMG #52457 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A4yl(62)=S(1529)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1551; RMG #52467 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A5yl(63)=S(1529)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1552; RMG #52477 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A6yl(64)=S(1529)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1553; RMG #52487 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A7yl(65)=S(1529)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1554; RMG #52497 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A8yl(66)=S(1529)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1555; RMG #52507 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A9yl(67)=S(1529)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1556; RMG #52517 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+A10yl(68)=S(1529)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1557; RMG #52550 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A3yl(61)=S(1328)+A3ene(69) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1558; RMG #52630 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A4yl(62)=S(1328)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1559; RMG #52712 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A5yl(63)=S(1328)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1560; RMG #52796 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A6yl(64)=S(1328)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1561; RMG #52882 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A7yl(65)=S(1328)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1562; RMG #52970 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A8yl(66)=S(1328)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1563; RMG #53060 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A9yl(67)=S(1328)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1564; RMG #53152 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A10yl(68)=S(1328)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1565; RMG #53240 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); S(1328), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+S(334)=S(1529)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1566; RMG #53250 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(1529), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C11ene(46)=S(1328)+S(334) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1567; RMG #53516 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1529)+C1(26)=S(1328)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1568; RMG #53283 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD10(23)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1569; RMG #53284 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD9(22)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1570; RMG #53285 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD8(21)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1571; RMG #53286 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD7(20)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1572; RMG #53287 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD6(19)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1573; RMG #53288 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD5(18)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1574; RMG #53289 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD4(17)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1575; RMG #53290 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD3(16), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD3(16)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1576; RMG #53291 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD2(15), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD2(15)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1577; RMG #53292 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD11(24), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD11(24)=S(1529)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1578; RMG #53293 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); PDD(1), RAD1(14); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+PDD(1)=S(1554)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1579; RMG #53294 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD12(25)=S(1529)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1580; RMG #53305 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); TOLUENE(2), BENZYL(58); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1529)+TOLUENE(2)=S(1554)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1581; RMG #53326 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); ETHBENZ(4), EBZYL2(60); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+ETHBENZ(4)=S(1554)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1582; RMG #53327 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); EBZYL(59), ETHBENZ(4); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+EBZYL(59)=S(1529)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1583; RMG #53338 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A3yl(61), BENZ3(5); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A3yl(61)=S(1529)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1584; RMG #53351 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A4yl(62), BENZ4(6); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A4yl(62)=S(1529)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1585; RMG #53366 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A5yl(63), BENZ5(7); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A5yl(63)=S(1529)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1586; RMG #53383 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A6yl(64), BENZ6(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A6yl(64)=S(1529)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1587; RMG #53402 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A7yl(65), BENZ7(9); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A7yl(65)=S(1529)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1588; RMG #53423 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A8yl(66), BENZ8(10); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A8yl(66)=S(1529)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1589; RMG #53446 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A9yl(67), BENZ9(11); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A9yl(67)=S(1529)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1590; RMG #53471 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); A10yl(68), BENZ10(12); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A10yl(68)=S(1529)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1591; RMG #53517 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1529)+C1(26)=S(1554)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1592; RMG #53518 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C2(27), ETHYL(48); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1529)+C2(27)=S(1554)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1593; RMG #53521 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); PROPYL(49), C3(28); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+PROPYL(49)=S(1529)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1594; RMG #53524 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); BUTYL(50), C4(29); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+BUTYL(50)=S(1529)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1595; RMG #53529 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); PENTYL(51), C5(30); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+PENTYL(51)=S(1529)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1596; RMG #53534 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); HEXYL(52), C6(31); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+HEXYL(52)=S(1529)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1597; RMG #53541 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); HEPTYL(53), C7(32); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+HEPTYL(53)=S(1529)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1598; RMG #53548 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); OCTYL(54), C8(33); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+OCTYL(54)=S(1529)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1599; RMG #53557 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); NONYL(55), C9(34); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+NONYL(55)=S(1529)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1600; RMG #53566 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); DECYL(56), C10(35); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+DECYL(56)=S(1529)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1601; RMG #53577 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); UDECYL(57), C11(36); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+UDECYL(57)=S(1529)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1602; RMG #53723 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C11ene(46)=S(1554)+S(334) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1603; RMG #53904 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); S(1529), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+S(1554)=S(1529)+S(1328) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1604; RMG #53906 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); S(334), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(334)=S(1529)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1605; RMG #53993 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+C18H31(86)=S(1554)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1606; RMG #54099 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+EBZYL(59)=S(1554)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1607; RMG #54132 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1529)+EBZYL2(60)=S(1554)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1608; RMG #54988 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1529)+ETHYL(48)=S(1554)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1609; RMG #55005 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+PROPYL(49)=S(1554)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1610; RMG #55035 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+BUTYL(50)=S(1554)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1611; RMG #55067 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+PENTYL(51)=S(1554)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1612; RMG #55101 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+HEXYL(52)=S(1554)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1613; RMG #55137 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+HEPTYL(53)=S(1554)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1614; RMG #55175 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+OCTYL(54)=S(1554)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1615; RMG #55215 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+NONYL(55)=S(1554)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1616; RMG #55257 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+DECYL(56)=S(1554)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1617; RMG #55301 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+UDECYL(57)=S(1554)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1618; RMG #55618 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A3yl(61)=S(1554)+A3ene(69) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1619; RMG #55698 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A4yl(62)=S(1554)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1620; RMG #55780 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A5yl(63)=S(1554)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1621; RMG #55864 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A6yl(64)=S(1554)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1622; RMG #55950 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A7yl(65)=S(1554)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1623; RMG #56038 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A8yl(66)=S(1554)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1624; RMG #56128 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A9yl(67)=S(1554)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1625; RMG #56220 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1529)+A10yl(68)=S(1554)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1626; RMG #53992 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+C18H31(86)=S(1554)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1627; RMG #54098 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+EBZYL(59)=S(1554)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1628; RMG #54131 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1595)+EBZYL2(60)=S(1554)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1629; RMG #54772 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(1595), S(1554); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+PDD(1)=S(1554)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1630; RMG #54804 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD2(15)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1631; RMG #54814 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD3(16)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1632; RMG #54824 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD4(17)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1633; RMG #54834 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD5(18)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1634; RMG #54844 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD6(19)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1635; RMG #54854 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD7(20)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1636; RMG #54864 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD8(21)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1637; RMG #54874 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD9(22)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1638; RMG #54884 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD10(23)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1639; RMG #54894 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD11(24)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1640; RMG #54904 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+RAD12(25)=S(1595)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1641; RMG #54987 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1595)+ETHYL(48)=S(1554)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1642; RMG #55004 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+PROPYL(49)=S(1554)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1643; RMG #55034 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+BUTYL(50)=S(1554)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1644; RMG #55066 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+PENTYL(51)=S(1554)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1645; RMG #55100 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+HEXYL(52)=S(1554)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1646; RMG #55136 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+HEPTYL(53)=S(1554)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1647; RMG #55174 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+OCTYL(54)=S(1554)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1648; RMG #55214 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+NONYL(55)=S(1554)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1649; RMG #55256 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+DECYL(56)=S(1554)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1650; RMG #55300 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+UDECYL(57)=S(1554)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1651; RMG #55322 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(1595), S(1554); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1595)+C2(27)=S(1554)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1652; RMG #55334 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+PROPYL(49)=S(1595)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1653; RMG #55346 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+BUTYL(50)=S(1595)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1654; RMG #55358 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+PENTYL(51)=S(1595)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1655; RMG #55370 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+HEXYL(52)=S(1595)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1656; RMG #55382 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+HEPTYL(53)=S(1595)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1657; RMG #55394 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+OCTYL(54)=S(1595)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1658; RMG #55404 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+NONYL(55)=S(1595)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1659; RMG #55414 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+DECYL(56)=S(1595)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1660; RMG #55424 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+UDECYL(57)=S(1595)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1661; RMG #55434 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(1595), S(1554); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1595)+TOLUENE(2)=S(1554)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1662; RMG #55472 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+EBZYL(59)=S(1595)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1663; RMG #55482 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(1595), S(1554); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+ETHBENZ(4)=S(1554)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1664; RMG #55514 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A3yl(61)=S(1595)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1665; RMG #55524 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A4yl(62)=S(1595)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1666; RMG #55534 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A5yl(63)=S(1595)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1667; RMG #55544 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A6yl(64)=S(1595)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1668; RMG #55554 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A7yl(65)=S(1595)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1669; RMG #55564 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A8yl(66)=S(1595)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1670; RMG #55574 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A9yl(67)=S(1595)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1671; RMG #55584 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+A10yl(68)=S(1595)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1672; RMG #55617 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A3yl(61)=S(1554)+A3ene(69) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1673; RMG #55697 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A4yl(62)=S(1554)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1674; RMG #55779 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A5yl(63)=S(1554)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1675; RMG #55863 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A6yl(64)=S(1554)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1676; RMG #55949 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A7yl(65)=S(1554)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1677; RMG #56037 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A8yl(66)=S(1554)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1678; RMG #56127 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A9yl(67)=S(1554)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1679; RMG #56219 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A10yl(68)=S(1554)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1680; RMG #56307 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); S(1554), S(1595); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(334)=S(1595)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1681; RMG #56317 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(1595), S(1554); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C11ene(46)=S(1554)+S(334) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1682; RMG #56370 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(1529); S(1595), S(1554); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+S(1328)=S(1529)+S(1554) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1683; RMG #56380 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); S(1595), S(1554); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(1595)=S(1529)+S(1554) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1684; RMG #56648 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1595)+C1(26)=S(1554)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1685; RMG #56415 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD10(23)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1686; RMG #56416 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD9(22)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1687; RMG #56417 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD8(21)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1688; RMG #56418 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD7(20)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1689; RMG #56419 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD6(19)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1690; RMG #56420 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD5(18)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1691; RMG #56421 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD4(17)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1692; RMG #56422 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD3(16), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD3(16)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1693; RMG #56423 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD2(15), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD2(15)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1694; RMG #56424 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD11(24), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD11(24)=S(1595)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1695; RMG #56425 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); PDD(1), RAD1(14); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+PDD(1)=S(1622)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1696; RMG #56426 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD12(25)=S(1595)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1697; RMG #56437 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); TOLUENE(2), BENZYL(58); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1595)+TOLUENE(2)=S(1622)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1698; RMG #56458 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); ETHBENZ(4), EBZYL2(60); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+ETHBENZ(4)=S(1622)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1699; RMG #56459 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); EBZYL(59), ETHBENZ(4); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+EBZYL(59)=S(1595)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1700; RMG #56470 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A3yl(61), BENZ3(5); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A3yl(61)=S(1595)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1701; RMG #56483 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A4yl(62), BENZ4(6); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A4yl(62)=S(1595)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1702; RMG #56498 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A5yl(63), BENZ5(7); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A5yl(63)=S(1595)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1703; RMG #56515 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A6yl(64), BENZ6(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A6yl(64)=S(1595)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1704; RMG #56534 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A7yl(65), BENZ7(9); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A7yl(65)=S(1595)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1705; RMG #56555 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A8yl(66), BENZ8(10); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A8yl(66)=S(1595)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1706; RMG #56578 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A9yl(67), BENZ9(11); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A9yl(67)=S(1595)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1707; RMG #56603 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); A10yl(68), BENZ10(12); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A10yl(68)=S(1595)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1708; RMG #56649 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1595)+C1(26)=S(1622)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1709; RMG #56650 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C2(27), ETHYL(48); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1595)+C2(27)=S(1622)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1710; RMG #56653 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); PROPYL(49), C3(28); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+PROPYL(49)=S(1595)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1711; RMG #56656 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); BUTYL(50), C4(29); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+BUTYL(50)=S(1595)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1712; RMG #56661 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); PENTYL(51), C5(30); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+PENTYL(51)=S(1595)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1713; RMG #56666 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); HEXYL(52), C6(31); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+HEXYL(52)=S(1595)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1714; RMG #56673 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); HEPTYL(53), C7(32); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+HEPTYL(53)=S(1595)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1715; RMG #56680 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); OCTYL(54), C8(33); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+OCTYL(54)=S(1595)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1716; RMG #56689 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); NONYL(55), C9(34); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+NONYL(55)=S(1595)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1717; RMG #56698 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); DECYL(56), C10(35); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+DECYL(56)=S(1595)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1718; RMG #56709 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); UDECYL(57), C11(36); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+UDECYL(57)=S(1595)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1719; RMG #56855 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C11ene(46)=S(1622)+S(334) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1720; RMG #57036 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); S(1529), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+S(1622)=S(1595)+S(1328) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1721; RMG #57038 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); S(334), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+S(334)=S(1595)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1722; RMG #57066 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); S(1595), S(1554); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+S(1595)=S(1554)+S(1595) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1723; RMG #57067 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); S(1554), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(1595)=S(1529)+S(1622) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1724; RMG #57156 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+C18H31(86)=S(1622)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1725; RMG #57262 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+EBZYL(59)=S(1622)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1726; RMG #57295 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1595)+EBZYL2(60)=S(1622)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1727; RMG #58151 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1595)+ETHYL(48)=S(1622)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1728; RMG #58168 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+PROPYL(49)=S(1622)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1729; RMG #58198 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+BUTYL(50)=S(1622)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1730; RMG #58230 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+PENTYL(51)=S(1622)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1731; RMG #58264 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+HEXYL(52)=S(1622)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1732; RMG #58300 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+HEPTYL(53)=S(1622)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1733; RMG #58338 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+OCTYL(54)=S(1622)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1734; RMG #58378 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+NONYL(55)=S(1622)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1735; RMG #58420 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+DECYL(56)=S(1622)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1736; RMG #58464 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+UDECYL(57)=S(1622)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1737; RMG #58771 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A3yl(61)=S(1622)+A3ene(69) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1738; RMG #58851 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A4yl(62)=S(1622)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1739; RMG #58933 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A5yl(63)=S(1622)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1740; RMG #59017 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A6yl(64)=S(1622)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1741; RMG #59103 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A7yl(65)=S(1622)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1742; RMG #59191 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A8yl(66)=S(1622)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1743; RMG #59281 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A9yl(67)=S(1622)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1744; RMG #59373 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1595)+A10yl(68)=S(1622)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1745; RMG #57155 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+C18H31(86)=S(1622)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1746; RMG #57261 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+EBZYL(59)=S(1622)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1747; RMG #57294 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1663)+EBZYL2(60)=S(1622)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1748; RMG #57935 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(1663), S(1622); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+PDD(1)=S(1622)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1749; RMG #57967 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD2(15)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1750; RMG #57977 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD3(16)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1751; RMG #57987 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD4(17)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1752; RMG #57997 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD5(18)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1753; RMG #58007 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD6(19)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1754; RMG #58017 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD7(20)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1755; RMG #58027 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD8(21)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1756; RMG #58037 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD9(22)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1757; RMG #58047 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD10(23)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1758; RMG #58057 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD11(24)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1759; RMG #58067 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+RAD12(25)=S(1663)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1760; RMG #58150 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1663)+ETHYL(48)=S(1622)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1761; RMG #58167 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+PROPYL(49)=S(1622)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1762; RMG #58197 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+BUTYL(50)=S(1622)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1763; RMG #58229 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+PENTYL(51)=S(1622)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1764; RMG #58263 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+HEXYL(52)=S(1622)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1765; RMG #58299 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+HEPTYL(53)=S(1622)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1766; RMG #58337 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+OCTYL(54)=S(1622)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1767; RMG #58377 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+NONYL(55)=S(1622)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1768; RMG #58419 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+DECYL(56)=S(1622)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1769; RMG #58463 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+UDECYL(57)=S(1622)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1770; RMG #58485 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(1663), S(1622); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1663)+C2(27)=S(1622)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1771; RMG #58497 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+PROPYL(49)=S(1663)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1772; RMG #58509 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+BUTYL(50)=S(1663)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1773; RMG #58521 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+PENTYL(51)=S(1663)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1774; RMG #58533 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+HEXYL(52)=S(1663)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1775; RMG #58545 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+HEPTYL(53)=S(1663)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1776; RMG #58557 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+OCTYL(54)=S(1663)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1777; RMG #58567 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+NONYL(55)=S(1663)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1778; RMG #58577 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+DECYL(56)=S(1663)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1779; RMG #58587 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(1663), S(1622); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1663)+TOLUENE(2)=S(1622)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1780; RMG #58625 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+EBZYL(59)=S(1663)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1781; RMG #58635 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(1663), S(1622); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+ETHBENZ(4)=S(1622)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1782; RMG #58667 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A3yl(61)=S(1663)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1783; RMG #58677 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A4yl(62)=S(1663)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1784; RMG #58687 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A5yl(63)=S(1663)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1785; RMG #58697 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A6yl(64)=S(1663)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1786; RMG #58707 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A7yl(65)=S(1663)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1787; RMG #58717 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A8yl(66)=S(1663)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1788; RMG #58727 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A9yl(67)=S(1663)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1789; RMG #58737 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+A10yl(68)=S(1663)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1790; RMG #58770 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A3yl(61)=S(1622)+A3ene(69) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1791; RMG #58850 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A4yl(62)=S(1622)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1792; RMG #58932 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A5yl(63)=S(1622)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1793; RMG #59016 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A6yl(64)=S(1622)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1794; RMG #59102 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A7yl(65)=S(1622)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1795; RMG #59190 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A8yl(66)=S(1622)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1796; RMG #59280 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A9yl(67)=S(1622)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1797; RMG #59372 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A10yl(68)=S(1622)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1798; RMG #59460 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); S(1622), S(1663); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+S(334)=S(1663)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1799; RMG #59470 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(1663), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C11ene(46)=S(1622)+S(334) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1800; RMG #59524 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(1529); S(1663), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+S(1328)=S(1529)+S(1622) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1801; RMG #59534 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); S(1663), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(1663)=S(1529)+S(1622) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1802; RMG #59587 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1595); S(1663), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(1663)=S(1622)+S(1595) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1803; RMG #59597 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); S(1663), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+S(1663)=S(1622)+S(1595) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1804; RMG #59865 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1663)+C1(26)=S(1622)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1805; RMG #59921 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1663); UDECYL(57), C11(36); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+UDECYL(57)=S(1663)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1806; RMG #59632 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD10(23), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD10(23)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1807; RMG #59633 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD9(22), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD9(22)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1808; RMG #59634 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD8(21), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD8(21)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1809; RMG #59635 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD7(20), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD7(20)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1810; RMG #59636 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD6(19), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD6(19)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1811; RMG #59637 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD5(18), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD5(18)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1812; RMG #59638 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD4(17), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD4(17)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1813; RMG #59639 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD3(16), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD3(16)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1814; RMG #59640 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD2(15), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD2(15)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1815; RMG #59641 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD11(24), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD11(24)=S(1663)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1816; RMG #59642 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); PDD(1), RAD1(14); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+PDD(1)=S(1690)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1817; RMG #59643 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); RAD12(25), PDD(1); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD12(25)=S(1663)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1818; RMG #59654 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); TOLUENE(2), BENZYL(58); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(1663)+TOLUENE(2)=S(1690)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1819; RMG #59675 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); ETHBENZ(4), EBZYL2(60); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+ETHBENZ(4)=S(1690)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1820; RMG #59676 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); EBZYL(59), ETHBENZ(4); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+EBZYL(59)=S(1663)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1821; RMG #59687 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A3yl(61), BENZ3(5); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A3yl(61)=S(1663)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1822; RMG #59700 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A4yl(62), BENZ4(6); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A4yl(62)=S(1663)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1823; RMG #59715 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A5yl(63), BENZ5(7); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A5yl(63)=S(1663)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1824; RMG #59732 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A6yl(64), BENZ6(8); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A6yl(64)=S(1663)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1825; RMG #59751 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A7yl(65), BENZ7(9); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A7yl(65)=S(1663)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1826; RMG #59772 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A8yl(66), BENZ8(10); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A8yl(66)=S(1663)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1827; RMG #59795 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A9yl(67), BENZ9(11); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A9yl(67)=S(1663)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1828; RMG #59820 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); A10yl(68), BENZ10(12); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A10yl(68)=S(1663)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1829; RMG #59866 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1663)+C1(26)=S(1690)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1830; RMG #59867 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C2(27), ETHYL(48); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1663)+C2(27)=S(1690)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1831; RMG #59870 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); PROPYL(49), C3(28); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+PROPYL(49)=S(1663)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1832; RMG #59873 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); BUTYL(50), C4(29); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+BUTYL(50)=S(1663)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1833; RMG #59878 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); PENTYL(51), C5(30); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+PENTYL(51)=S(1663)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1834; RMG #59883 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); HEXYL(52), C6(31); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+HEXYL(52)=S(1663)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1835; RMG #59890 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); HEPTYL(53), C7(32); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+HEPTYL(53)=S(1663)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1836; RMG #59897 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); OCTYL(54), C8(33); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+OCTYL(54)=S(1663)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1837; RMG #59906 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); NONYL(55), C9(34); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+NONYL(55)=S(1663)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1838; RMG #59915 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); DECYL(56), C10(35); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+DECYL(56)=S(1663)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1839; RMG #59927 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); UDECYL(57), C11(36); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+UDECYL(57)=S(1663)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1840; RMG #60073 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C11ene(46), S(334); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C11ene(46)=S(1690)+S(334) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1841; RMG #60244 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(1529), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+S(1690)=S(1663)+S(1328) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1842; RMG #60246 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(334), S(1328); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+S(334)=S(1663)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1843; RMG #60263 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(1595), S(1554); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+S(1690)=S(1554)+S(1663) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1844; RMG #60264 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); S(1554), S(1529); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(1663)=S(1529)+S(1690) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1845; RMG #60283 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(1663), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+S(1690)=S(1622)+S(1663) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1846; RMG #60284 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(1595), S(1622); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+S(1690)=S(1622)+S(1663) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1847; RMG #60367 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+C18H31(86)=S(1690)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1848; RMG #60473 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+EBZYL(59)=S(1690)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1849; RMG #60506 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1663)+EBZYL2(60)=S(1690)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1850; RMG #61362 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(1663)+ETHYL(48)=S(1690)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1851; RMG #61379 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+PROPYL(49)=S(1690)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1852; RMG #61409 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+BUTYL(50)=S(1690)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1853; RMG #61441 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+PENTYL(51)=S(1690)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1854; RMG #61475 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+HEXYL(52)=S(1690)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1855; RMG #61511 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+HEPTYL(53)=S(1690)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1856; RMG #61549 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+OCTYL(54)=S(1690)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1857; RMG #61589 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+NONYL(55)=S(1690)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1858; RMG #61631 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+DECYL(56)=S(1690)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1859; RMG #61675 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+UDECYL(57)=S(1690)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1860; RMG #61982 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A3yl(61)=S(1690)+A3ene(69) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1861; RMG #62062 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A4yl(62)=S(1690)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1862; RMG #62144 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A5yl(63)=S(1690)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1863; RMG #62228 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A6yl(64)=S(1690)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1864; RMG #62314 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A7yl(65)=S(1690)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1865; RMG #62402 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A8yl(66)=S(1690)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1866; RMG #62492 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A9yl(67)=S(1690)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1867; RMG #62584 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(1663)+A10yl(68)=S(1690)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1868; RMG #60366 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+C18H31(86)=S(1690)+PDD(1) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1869; RMG #60472 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+EBZYL(59)=S(1690)+STYRENE(3) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1870; RMG #60505 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +S(1731)+EBZYL2(60)=S(1690)+STYRENE(3) 4.711045e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1871; RMG #61146 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(1731), S(1690); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+PDD(1)=S(1690)+RAD1(14) 3.012000e-03 4.340 13.100 + +! Reaction index: Chemkin #1872; RMG #61178 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD2(15)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1873; RMG #61188 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD3(16)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1874; RMG #61198 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD4(17)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1875; RMG #61208 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD5(18)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1876; RMG #61218 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD6(19)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1877; RMG #61228 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD7(20)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1878; RMG #61238 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD8(21)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1879; RMG #61248 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD9(22)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1880; RMG #61258 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD10(23)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1881; RMG #61268 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD11(24)=S(1731)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1882; RMG #61278 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+RAD12(25)=S(1731)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1883; RMG #61361 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 6.0 +! family: Disproportionation +S(1731)+ETHYL(48)=S(1690)+C2ene(37) 4.711045e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1884; RMG #61378 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+PROPYL(49)=S(1690)+C3ene(38) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1885; RMG #61408 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+BUTYL(50)=S(1690)+C4ene(39) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1886; RMG #61440 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+PENTYL(51)=S(1690)+C5ene(40) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1887; RMG #61474 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+HEXYL(52)=S(1690)+C6ene(41) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1888; RMG #61510 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+HEPTYL(53)=S(1690)+C7ene(42) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1889; RMG #61548 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+OCTYL(54)=S(1690)+C8ene(43) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1890; RMG #61588 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+NONYL(55)=S(1690)+C9ene(44) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1891; RMG #61630 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+DECYL(56)=S(1690)+C10ene(45) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1892; RMG #61674 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+UDECYL(57)=S(1690)+C11ene(46) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1893; RMG #61696 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(1731), S(1690); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 12.0 +! family: H_Abstraction +S(1731)+C2(27)=S(1690)+ETHYL(48) 1.080000e-01 4.340 21.300 + +! Reaction index: Chemkin #1894; RMG #61708 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+PROPYL(49)=S(1731)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1895; RMG #61720 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+BUTYL(50)=S(1731)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1896; RMG #61732 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+PENTYL(51)=S(1731)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1897; RMG #61744 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+HEXYL(52)=S(1731)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1898; RMG #61756 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+HEPTYL(53)=S(1731)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1899; RMG #61768 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+OCTYL(54)=S(1731)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1900; RMG #61778 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+NONYL(55)=S(1731)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1901; RMG #61788 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+DECYL(56)=S(1731)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1902; RMG #61798 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(1731), S(1690); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(1731)+TOLUENE(2)=S(1690)+BENZYL(58) 4.566000e-03 4.340 16.100 + +! Reaction index: Chemkin #1903; RMG #61836 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+EBZYL(59)=S(1731)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1904; RMG #61846 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(1731), S(1690); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+ETHBENZ(4)=S(1690)+EBZYL2(60) 3.012000e-03 4.340 13.100 + +! Reaction index: Chemkin #1905; RMG #61878 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A3yl(61)=S(1731)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1906; RMG #61888 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A4yl(62)=S(1731)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1907; RMG #61898 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A5yl(63)=S(1731)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1908; RMG #61908 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A6yl(64)=S(1731)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1909; RMG #61918 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A7yl(65)=S(1731)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1910; RMG #61928 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A8yl(66)=S(1731)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1911; RMG #61938 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A9yl(67)=S(1731)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1912; RMG #61948 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+A10yl(68)=S(1731)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1913; RMG #61981 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A3yl(61)=S(1690)+A3ene(69) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1914; RMG #62061 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A4yl(62)=S(1690)+A4ene(70) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1915; RMG #62143 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A5yl(63)=S(1690)+A5ene(71) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1916; RMG #62227 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A6yl(64)=S(1690)+A6ene(72) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1917; RMG #62313 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A7yl(65)=S(1690)+A7ene(73) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1918; RMG #62401 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A8yl(66)=S(1690)+A8ene(74) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1919; RMG #62491 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A9yl(67)=S(1690)+A9ene(75) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1920; RMG #62583 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 4.0 +! family: Disproportionation +S(1731)+A10yl(68)=S(1690)+A10ene(76) 3.052000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1921; RMG #62671 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); S(1690), S(1731); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+S(334)=S(1731)+S(1328) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1922; RMG #62681 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C11ene(46)=S(1690)+S(334) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1923; RMG #62735 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(1529); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+S(1328)=S(1529)+S(1690) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1924; RMG #62745 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1554)+S(1731)=S(1529)+S(1690) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1925; RMG #62799 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1595); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1554)+S(1731)=S(1595)+S(1690) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1926; RMG #62809 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1622)+S(1731)=S(1595)+S(1690) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1927; RMG #62862 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1663); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1622)+S(1731)=S(1663)+S(1690) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1928; RMG #62872 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(1731), S(1690); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+S(1690)=S(1663)+S(1690) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1929; RMG #63002 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C1(26), METHYL(47); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 8.0 +! family: H_Abstraction +S(1731)+C1(26)=S(1690)+METHYL(47) 8.480000e-02 4.340 24.900 + +! Reaction index: Chemkin #1930; RMG #63028 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1731); UDECYL(57), C11(36); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+UDECYL(57)=S(1731)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1931; RMG #4569 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+C18H31(86)=C10ene(45)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1932; RMG #8786 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+EBZYL(59)=C10ene(45)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1933; RMG #8816 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(323)+EBZYL2(60)=C10ene(45)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1934; RMG #30575 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(323), C10ene(45); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(323)+PDD(1)=C10ene(45)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1935; RMG #30934 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD2(15)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1936; RMG #31099 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD3(16)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1937; RMG #31264 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD4(17)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1938; RMG #31429 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD5(18)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1939; RMG #31594 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD6(19)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1940; RMG #31759 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD7(20)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1941; RMG #31924 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD8(21)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1942; RMG #32089 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD9(22)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1943; RMG #32254 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD10(23)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1944; RMG #32419 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD11(24)=S(323)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #1945; RMG #32584 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+RAD12(25)=S(323)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1946; RMG #35570 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(323)+ETHYL(48)=C10ene(45)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1947; RMG #35869 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+PROPYL(49)=C3ene(38)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1948; RMG #36460 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+BUTYL(50)=C4ene(39)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1949; RMG #37119 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+PENTYL(51)=C5ene(40)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1950; RMG #37840 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+HEXYL(52)=C6ene(41)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1951; RMG #38617 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+HEPTYL(53)=C7ene(42)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1952; RMG #39444 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+OCTYL(54)=C8ene(43)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1953; RMG #40313 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+NONYL(55)=C9ene(44)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1954; RMG #41224 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+DECYL(56)=C10ene(45)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1955; RMG #41244 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+UDECYL(57)=C10ene(45)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1956; RMG #41280 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); S(323), C10ene(45); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(323)+C1(26)=C10ene(45)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #1957; RMG #41292 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(323), C10ene(45); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(323)+C2(27)=C10ene(45)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #1958; RMG #41304 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+PROPYL(49)=S(323)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1959; RMG #41316 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+BUTYL(50)=S(323)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1960; RMG #41328 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+PENTYL(51)=S(323)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1961; RMG #41340 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+HEXYL(52)=S(323)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1962; RMG #41352 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+HEPTYL(53)=S(323)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1963; RMG #41364 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+OCTYL(54)=S(323)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1964; RMG #41376 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+NONYL(55)=S(323)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1965; RMG #41386 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+DECYL(56)=S(323)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1966; RMG #41396 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+UDECYL(57)=S(323)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1967; RMG #41406 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(323), C10ene(45); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(323)+TOLUENE(2)=C10ene(45)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #1968; RMG #41442 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+EBZYL(59)=S(323)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1969; RMG #41453 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C10ene(45)+A3yl(61)=S(323)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1970; RMG #41463 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C10ene(45)=S(323)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1971; RMG #41473 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C10ene(45)=S(323)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1972; RMG #41483 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C10ene(45)=S(323)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1973; RMG #41493 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C10ene(45)=S(323)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1974; RMG #41503 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C10ene(45)=S(323)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1975; RMG #41513 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C10ene(45)=S(323)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1976; RMG #41523 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C10ene(45)=S(323)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #1977; RMG #41564 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A3yl(61)=A3ene(69)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1978; RMG #41636 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A4yl(62)=A4ene(70)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1979; RMG #41710 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A5yl(63)=A5ene(71)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1980; RMG #41786 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A6yl(64)=A6ene(72)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1981; RMG #41864 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A7yl(65)=A7ene(73)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1982; RMG #41944 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A8yl(66)=A8ene(74)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1983; RMG #42026 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A9yl(67)=A9ene(75)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1984; RMG #42110 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(323)+A10yl(68)=A10ene(76)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1985; RMG #50310 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(323), C10ene(45); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(323)+ETHBENZ(4)=C10ene(45)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #1986; RMG #50346 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C10ene(45)=S(1328)+S(323) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #1987; RMG #50356 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(323), C10ene(45); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(323)+C11ene(46)=S(334)+C10ene(45) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1988; RMG #53692 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C10ene(45)=S(1328)+S(323) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1989; RMG #53702 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C10ene(45)=S(1554)+S(323) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1990; RMG #53928 +! Template reaction: R_Recombination +! Flux pairs: S(323), S(1554); METHYL(47), S(1554); +! From training reaction 127 used for C_rad/H2/Cd;C_methyl +! Exact match found for rate rule [C_rad/H2/Cd;C_methyl] +! Euclidian distance = 0 +! family: R_Recombination +S(323)+METHYL(47)=S(1554) 1.020000e+14 -0.320 -0.130 + +! Reaction index: Chemkin #1991; RMG #56824 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C10ene(45)=S(1554)+S(323) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1992; RMG #56834 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C10ene(45)=S(1622)+S(323) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1993; RMG #60042 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C10ene(45)=S(1622)+S(323) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1994; RMG #60052 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C10ene(45)=S(1690)+S(323) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #1995; RMG #63089 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C10ene(45), S(323); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C10ene(45)=S(1690)+S(323) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #1996; RMG #4963 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+C18H31(86)=A5ene(71)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1997; RMG #9291 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+EBZYL(59)=A5ene(71)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #1998; RMG #9315 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(353)+EBZYL2(60)=A5ene(71)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #1999; RMG #30673 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(353), A5ene(71); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(353)+PDD(1)=A5ene(71)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2000; RMG #30964 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD2(15)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2001; RMG #31129 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD3(16)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2002; RMG #31294 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD4(17)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2003; RMG #31459 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD5(18)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2004; RMG #31624 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD6(19)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2005; RMG #31789 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD7(20)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2006; RMG #31954 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD8(21)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2007; RMG #32119 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD9(22)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2008; RMG #32284 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD10(23)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2009; RMG #32449 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD11(24)=S(353)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2010; RMG #32614 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+RAD12(25)=S(353)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2011; RMG #35645 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(353)+ETHYL(48)=A5ene(71)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2012; RMG #36104 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+PROPYL(49)=A5ene(71)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2013; RMG #36736 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+BUTYL(50)=A5ene(71)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2014; RMG #37436 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+PENTYL(51)=A5ene(71)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2015; RMG #38198 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+HEXYL(52)=A5ene(71)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2016; RMG #39016 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+HEPTYL(53)=A5ene(71)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2017; RMG #39882 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+OCTYL(54)=A5ene(71)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2018; RMG #40790 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+NONYL(55)=A5ene(71)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2019; RMG #41734 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+DECYL(56)=A5ene(71)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2020; RMG #42708 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+UDECYL(57)=A5ene(71)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2021; RMG #43211 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); S(353), A5ene(71); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(353)+C1(26)=A5ene(71)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2022; RMG #43335 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(353), A5ene(71); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(353)+C2(27)=A5ene(71)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2023; RMG #43458 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+PROPYL(49)=S(353)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2024; RMG #43575 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+BUTYL(50)=S(353)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2025; RMG #43686 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+PENTYL(51)=S(353)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2026; RMG #43791 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+HEXYL(52)=S(353)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2027; RMG #43890 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+HEPTYL(53)=S(353)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2028; RMG #43982 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+OCTYL(54)=S(353)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2029; RMG #44052 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+NONYL(55)=S(353)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2030; RMG #44128 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+DECYL(56)=S(353)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2031; RMG #44198 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+UDECYL(57)=S(353)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2032; RMG #44312 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(353), A5ene(71); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(353)+TOLUENE(2)=A5ene(71)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2033; RMG #44544 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+EBZYL(59)=S(353)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2034; RMG #44626 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+A3yl(61)=S(353)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2035; RMG #44702 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5ene(71)+A4yl(62)=S(353)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2036; RMG #44778 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+A5ene(71)=S(353)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2037; RMG #44854 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+A5ene(71)=S(353)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2038; RMG #44930 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+A5ene(71)=S(353)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2039; RMG #45006 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+A5ene(71)=S(353)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2040; RMG #45082 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+A5ene(71)=S(353)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2041; RMG #45152 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+A5ene(71)=S(353)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2042; RMG #45372 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A3yl(61)=A3ene(69)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2043; RMG #46014 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A4yl(62)=A4ene(70)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2044; RMG #46621 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A5yl(63)=A5ene(71)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2045; RMG #46669 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A6yl(64)=A5ene(71)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2046; RMG #46771 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A7yl(65)=A5ene(71)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2047; RMG #46879 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A8yl(66)=A5ene(71)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2048; RMG #46993 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A9yl(67)=A5ene(71)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2049; RMG #47113 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(353)+A10yl(68)=A5ene(71)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2050; RMG #50504 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(353), A5ene(71); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(353)+ETHBENZ(4)=A5ene(71)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2051; RMG #50719 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+A5ene(71)=S(1328)+S(353) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2052; RMG #50727 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(353), A5ene(71); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(353)+C11ene(46)=S(334)+A5ene(71) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2053; RMG #53755 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+A5ene(71)=S(1328)+S(353) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2054; RMG #53763 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+A5ene(71)=S(1554)+S(353) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2055; RMG #56887 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+A5ene(71)=S(1554)+S(353) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2056; RMG #56895 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+A5ene(71)=S(1622)+S(353) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2057; RMG #60105 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+A5ene(71)=S(1622)+S(353) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2058; RMG #60113 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+A5ene(71)=S(1690)+S(353) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2059; RMG #63118 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); A5ene(71), S(353); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+A5ene(71)=S(1690)+S(353) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2060; RMG #63720 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); S(353), A5ene(71); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(353)+C10ene(45)=S(323)+A5ene(71) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2061; RMG #4512 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+C18H31(86)=C9ene(44)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2062; RMG #8719 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+EBZYL(59)=C9ene(44)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2063; RMG #8746 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C9H17(313)+EBZYL2(60)=C9ene(44)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2064; RMG #30547 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); C9H17(313), C9ene(44); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9H17(313)+PDD(1)=C9ene(44)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2065; RMG #30924 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD2(15)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2066; RMG #31089 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD3(16)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2067; RMG #31254 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD4(17)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2068; RMG #31419 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD5(18)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2069; RMG #31584 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD6(19)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2070; RMG #31749 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD7(20)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2071; RMG #31914 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD8(21)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2072; RMG #32079 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD9(22)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2073; RMG #32244 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD10(23)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2074; RMG #32409 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD11(24)=C9H17(313)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2075; RMG #32574 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+RAD12(25)=C9H17(313)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2076; RMG #35558 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C9H17(313)+ETHYL(48)=C9ene(44)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2077; RMG #35844 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+PROPYL(49)=C3ene(38)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2078; RMG #36433 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+BUTYL(50)=C4ene(39)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2079; RMG #37090 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+PENTYL(51)=C5ene(40)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2080; RMG #37809 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+HEXYL(52)=C6ene(41)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2081; RMG #38584 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+HEPTYL(53)=C7ene(42)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2082; RMG #39409 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+OCTYL(54)=C8ene(43)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2083; RMG #40281 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+NONYL(55)=C9ene(44)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2084; RMG #40299 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+DECYL(56)=C9ene(44)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2085; RMG #40337 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+UDECYL(57)=C9ene(44)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2086; RMG #40372 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); C9H17(313), C9ene(44); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C9H17(313)+C1(26)=C9ene(44)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2087; RMG #40383 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); C9H17(313), C9ene(44); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C9H17(313)+C2(27)=C9ene(44)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2088; RMG #40394 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+PROPYL(49)=C9H17(313)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2089; RMG #40405 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+BUTYL(50)=C9H17(313)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2090; RMG #40416 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+PENTYL(51)=C9H17(313)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2091; RMG #40427 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+HEXYL(52)=C9H17(313)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2092; RMG #40438 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+HEPTYL(53)=C9H17(313)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2093; RMG #40449 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+OCTYL(54)=C9H17(313)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2094; RMG #40460 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+NONYL(55)=C9H17(313)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2095; RMG #40471 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+DECYL(56)=C9H17(313)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2096; RMG #40480 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+UDECYL(57)=C9H17(313)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2097; RMG #40489 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); C9H17(313), C9ene(44); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C9H17(313)+TOLUENE(2)=C9ene(44)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2098; RMG #40522 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+EBZYL(59)=C9H17(313)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2099; RMG #40533 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9ene(44)+A3yl(61)=C9H17(313)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2100; RMG #40543 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C9ene(44)=C9H17(313)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2101; RMG #40552 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C9ene(44)=C9H17(313)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2102; RMG #40561 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C9ene(44)=C9H17(313)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2103; RMG #40570 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C9ene(44)=C9H17(313)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2104; RMG #40579 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C9ene(44)=C9H17(313)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2105; RMG #40588 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C9ene(44)=C9H17(313)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2106; RMG #40597 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C9ene(44)=C9H17(313)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2107; RMG #40632 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A3yl(61)=A3ene(69)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2108; RMG #40698 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A4yl(62)=A4ene(70)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2109; RMG #40766 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A5yl(63)=A5ene(71)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2110; RMG #40836 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A6yl(64)=A6ene(72)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2111; RMG #40908 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A7yl(65)=A7ene(73)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2112; RMG #40982 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A8yl(66)=A8ene(74)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2113; RMG #41058 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A9yl(67)=A9ene(75)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2114; RMG #41136 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C9H17(313)+A10yl(68)=A10ene(76)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2115; RMG #50258 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); C9H17(313), C9ene(44); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9H17(313)+ETHBENZ(4)=C9ene(44)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2116; RMG #50291 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C9ene(44)=S(1328)+C9H17(313) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2117; RMG #50300 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); C9H17(313), C9ene(44); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9H17(313)+C11ene(46)=S(334)+C9ene(44) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2118; RMG #53673 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C9ene(44)=S(1328)+C9H17(313) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2119; RMG #53682 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C9ene(44)=S(1554)+C9H17(313) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2120; RMG #56805 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C9ene(44)=S(1554)+C9H17(313) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2121; RMG #56814 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C9ene(44)=S(1622)+C9H17(313) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2122; RMG #57087 +! Template reaction: R_Recombination +! Flux pairs: C9H17(313), S(1622); ETHYL(48), S(1622); +! From training reaction 126 used for C_rad/H2/Cd;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +C9H17(313)+ETHYL(48)=S(1622) 2.050000e+13 0.000 -0.130 + +! Reaction index: Chemkin #2123; RMG #60023 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C9ene(44)=S(1622)+C9H17(313) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2124; RMG #60032 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C9ene(44)=S(1690)+C9H17(313) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2125; RMG #63079 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C9ene(44), C9H17(313); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C9ene(44)=S(1690)+C9H17(313) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2126; RMG #63640 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); C9H17(313), C9ene(44); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9H17(313)+C10ene(45)=S(323)+C9ene(44) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2127; RMG #64317 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); C9H17(313), C9ene(44); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C9H17(313)+A5ene(71)=S(353)+C9ene(44) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2128; RMG #4324 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+C18H31(86)=C5ene(40)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2129; RMG #8511 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+EBZYL(59)=C5ene(40)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2130; RMG #8526 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C5H9(283)+EBZYL2(60)=C5ene(40)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2131; RMG #30465 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); C5H9(283), C5ene(40); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H9(283)+PDD(1)=C5ene(40)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2132; RMG #30894 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD2(15)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2133; RMG #31059 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD3(16)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2134; RMG #31224 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD4(17)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2135; RMG #31389 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD5(18)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2136; RMG #31554 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD6(19)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2137; RMG #31719 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD7(20)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2138; RMG #31884 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD8(21)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2139; RMG #32049 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD9(22)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2140; RMG #32214 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD10(23)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2141; RMG #32379 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD11(24)=C5H9(283)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2142; RMG #32544 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+RAD12(25)=C5H9(283)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2143; RMG #35520 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C5H9(283)+ETHYL(48)=C5ene(40)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2144; RMG #35764 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+PROPYL(49)=C3ene(38)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2145; RMG #36345 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+BUTYL(50)=C4ene(39)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2146; RMG #36995 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+PENTYL(51)=C5ene(40)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2147; RMG #37005 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+HEXYL(52)=C5ene(40)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2148; RMG #37027 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+HEPTYL(53)=C5ene(40)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2149; RMG #37051 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+OCTYL(54)=C5ene(40)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2150; RMG #37077 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+NONYL(55)=C5ene(40)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2151; RMG #37105 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+DECYL(56)=C5ene(40)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2152; RMG #37135 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+UDECYL(57)=C5ene(40)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2153; RMG #37166 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); C5H9(283), C5ene(40); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C5H9(283)+C1(26)=C5ene(40)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2154; RMG #37173 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); C5H9(283), C5ene(40); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C5H9(283)+C2(27)=C5ene(40)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2155; RMG #37180 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+PROPYL(49)=C5H9(283)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2156; RMG #37187 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+BUTYL(50)=C5H9(283)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2157; RMG #37194 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+PENTYL(51)=C5H9(283)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2158; RMG #37201 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+HEXYL(52)=C5H9(283)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2159; RMG #37208 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+HEPTYL(53)=C5H9(283)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2160; RMG #37215 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+OCTYL(54)=C5H9(283)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2161; RMG #37222 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+NONYL(55)=C5H9(283)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2162; RMG #37229 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+DECYL(56)=C5H9(283)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2163; RMG #37236 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+UDECYL(57)=C5H9(283)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2164; RMG #37243 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); C5H9(283), C5ene(40); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C5H9(283)+TOLUENE(2)=C5ene(40)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2165; RMG #37264 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+EBZYL(59)=C5H9(283)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2166; RMG #37271 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5ene(40)+A3yl(61)=C5H9(283)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2167; RMG #37278 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C5ene(40)=C5H9(283)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2168; RMG #37285 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C5ene(40)=C5H9(283)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2169; RMG #37292 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C5ene(40)=C5H9(283)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2170; RMG #37299 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C5ene(40)=C5H9(283)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2171; RMG #37305 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C5ene(40)=C5H9(283)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2172; RMG #37310 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C5ene(40)=C5H9(283)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2173; RMG #37315 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C5ene(40)=C5H9(283)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2174; RMG #37326 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A3yl(61)=A3ene(69)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2175; RMG #37368 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A4yl(62)=A4ene(70)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2176; RMG #37412 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A5yl(63)=A5ene(71)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2177; RMG #37458 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A6yl(64)=A6ene(72)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2178; RMG #37506 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A7yl(65)=A7ene(73)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2179; RMG #37556 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A8yl(66)=A8ene(74)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2180; RMG #37608 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A9yl(67)=A9ene(75)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2181; RMG #37662 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C5H9(283)+A10yl(68)=A10ene(76)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2182; RMG #50088 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); C5H9(283), C5ene(40); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H9(283)+ETHBENZ(4)=C5ene(40)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2183; RMG #50109 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C5ene(40)=S(1328)+C5H9(283) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2184; RMG #50116 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); C5H9(283), C5ene(40); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H9(283)+C11ene(46)=S(334)+C5ene(40) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2185; RMG #53605 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C5ene(40)=S(1328)+C5H9(283) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2186; RMG #53612 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C5ene(40)=S(1554)+C5H9(283) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2187; RMG #53922 +! Template reaction: R_Recombination +! Flux pairs: C5H9(283), S(1554); HEXYL(52), S(1554); +! From training reaction 126 used for C_rad/H2/Cd;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +C5H9(283)+HEXYL(52)=S(1554) 2.050000e+13 0.000 -0.130 + +! Reaction index: Chemkin #2188; RMG #56737 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C5ene(40)=S(1554)+C5H9(283) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2189; RMG #56744 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C5ene(40)=S(1622)+C5H9(283) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2190; RMG #59955 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C5ene(40)=S(1622)+C5H9(283) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2191; RMG #59962 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C5ene(40)=S(1690)+C5H9(283) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2192; RMG #63043 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C5ene(40), C5H9(283); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C5ene(40)=S(1690)+C5H9(283) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2193; RMG #63566 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); C5H9(283), C5ene(40); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H9(283)+C10ene(45)=S(323)+C5ene(40) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2194; RMG #64247 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); C5H9(283), C5ene(40); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H9(283)+A5ene(71)=S(353)+C5ene(40) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2195; RMG #64951 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); C5H9(283), C5ene(40); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C5H9(283)+C9ene(44)=C9H17(313)+C5ene(40) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2196; RMG #4410 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+C18H31(86)=C7ene(42)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2197; RMG #8603 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+EBZYL(59)=C7ene(42)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2198; RMG #8624 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C7H13(296)+EBZYL2(60)=C7ene(42)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2199; RMG #30500 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); C7H13(296), C7ene(42); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+PDD(1)=C7ene(42)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2200; RMG #30907 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD2(15)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2201; RMG #31072 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD3(16)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2202; RMG #31237 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD4(17)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2203; RMG #31402 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD5(18)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2204; RMG #31567 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD6(19)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2205; RMG #31732 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD7(20)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2206; RMG #31897 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD8(21)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2207; RMG #32062 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD9(22)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2208; RMG #32227 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD10(23)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2209; RMG #32392 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD11(24)=C7H13(296)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2210; RMG #32557 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+RAD12(25)=C7H13(296)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2211; RMG #35537 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C7H13(296)+ETHYL(48)=C7ene(42)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2212; RMG #35800 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+PROPYL(49)=C3ene(38)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2213; RMG #36385 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+BUTYL(50)=C4ene(39)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2214; RMG #37038 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+PENTYL(51)=C5ene(40)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2215; RMG #37753 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+HEXYL(52)=C6ene(41)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2216; RMG #38527 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+HEPTYL(53)=C7ene(42)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2217; RMG #38541 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+OCTYL(54)=C7ene(42)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2218; RMG #38571 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+NONYL(55)=C7ene(42)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2219; RMG #38603 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+DECYL(56)=C7ene(42)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2220; RMG #38637 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+UDECYL(57)=C7ene(42)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2221; RMG #38670 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); C7H13(296), C7ene(42); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C7H13(296)+C1(26)=C7ene(42)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2222; RMG #38679 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); C7H13(296), C7ene(42); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C7H13(296)+C2(27)=C7ene(42)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2223; RMG #38688 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+PROPYL(49)=C7H13(296)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2224; RMG #38697 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+BUTYL(50)=C7H13(296)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2225; RMG #38706 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+PENTYL(51)=C7H13(296)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2226; RMG #38715 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+HEXYL(52)=C7H13(296)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2227; RMG #38724 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+HEPTYL(53)=C7H13(296)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2228; RMG #38733 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+OCTYL(54)=C7H13(296)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2229; RMG #38742 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+NONYL(55)=C7H13(296)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2230; RMG #38751 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+DECYL(56)=C7H13(296)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2231; RMG #38760 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+UDECYL(57)=C7H13(296)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2232; RMG #38769 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); C7H13(296), C7ene(42); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C7H13(296)+TOLUENE(2)=C7ene(42)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2233; RMG #38796 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+EBZYL(59)=C7H13(296)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2234; RMG #38805 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7ene(42)+A3yl(61)=C7H13(296)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2235; RMG #38814 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C7ene(42)=C7H13(296)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2236; RMG #38823 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C7ene(42)=C7H13(296)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2237; RMG #38831 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C7ene(42)=C7H13(296)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2238; RMG #38838 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C7ene(42)=C7H13(296)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2239; RMG #38845 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C7ene(42)=C7H13(296)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2240; RMG #38852 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C7ene(42)=C7H13(296)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2241; RMG #38859 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C7ene(42)=C7H13(296)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2242; RMG #38882 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A3yl(61)=A3ene(69)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2243; RMG #38936 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A4yl(62)=A4ene(70)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2244; RMG #38992 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A5yl(63)=A5ene(71)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2245; RMG #39050 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A6yl(64)=A6ene(72)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2246; RMG #39110 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A7yl(65)=A7ene(73)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2247; RMG #39172 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A8yl(66)=A8ene(74)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2248; RMG #39236 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A9yl(67)=A9ene(75)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2249; RMG #39302 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C7H13(296)+A10yl(68)=A10ene(76)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2250; RMG #50165 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); C7H13(296), C7ene(42); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+ETHBENZ(4)=C7ene(42)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2251; RMG #50192 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C7ene(42)=S(1328)+C7H13(296) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2252; RMG #50201 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); C7H13(296), C7ene(42); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+C11ene(46)=S(334)+C7ene(42) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2253; RMG #53637 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C7ene(42)=S(1328)+C7H13(296) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2254; RMG #53646 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C7ene(42)=S(1554)+C7H13(296) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2255; RMG #56769 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C7ene(42)=S(1554)+C7H13(296) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2256; RMG #56778 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C7ene(42)=S(1622)+C7H13(296) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2257; RMG #59987 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C7ene(42)=S(1622)+C7H13(296) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2258; RMG #59996 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C7ene(42)=S(1690)+C7H13(296) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2259; RMG #60292 +! Template reaction: R_Recombination +! Flux pairs: C7H13(296), S(1690); BUTYL(50), S(1690); +! From training reaction 126 used for C_rad/H2/Cd;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +C7H13(296)+BUTYL(50)=S(1690) 2.050000e+13 0.000 -0.130 + +! Reaction index: Chemkin #2260; RMG #63060 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C7ene(42), C7H13(296); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C7ene(42)=S(1690)+C7H13(296) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2261; RMG #63600 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); C7H13(296), C7ene(42); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+C10ene(45)=S(323)+C7ene(42) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2262; RMG #64281 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); C7H13(296), C7ene(42); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+A5ene(71)=S(353)+C7ene(42) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2263; RMG #64985 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); C7H13(296), C7ene(42); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+C9ene(44)=C9H17(313)+C7ene(42) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2264; RMG #65739 +! Template reaction: H_Abstraction +! Flux pairs: C5ene(40), C5H9(283); C7H13(296), C7ene(42); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C7H13(296)+C5ene(40)=C5H9(283)+C7ene(42) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2265; RMG #4365 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+C18H31(86)=C6ene(41)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2266; RMG #8554 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+EBZYL(59)=C6ene(41)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2267; RMG #8572 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C6H11(289)+EBZYL2(60)=C6ene(41)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2268; RMG #30481 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); C6H11(289), C6ene(41); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+PDD(1)=C6ene(41)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2269; RMG #30900 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD2(15)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2270; RMG #31065 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD3(16)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2271; RMG #31230 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD4(17)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2272; RMG #31395 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD5(18)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2273; RMG #31560 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD6(19)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2274; RMG #31725 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD7(20)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2275; RMG #31890 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD8(21)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2276; RMG #32055 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD9(22)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2277; RMG #32220 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD10(23)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2278; RMG #32385 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD11(24)=C6H11(289)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2279; RMG #32550 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+RAD12(25)=C6H11(289)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2280; RMG #35528 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C6H11(289)+ETHYL(48)=C6ene(41)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2281; RMG #35781 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+PROPYL(49)=C3ene(38)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2282; RMG #36364 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+BUTYL(50)=C4ene(39)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2283; RMG #37015 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+PENTYL(51)=C5ene(40)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2284; RMG #37730 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+HEXYL(52)=C6ene(41)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2285; RMG #37742 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+HEPTYL(53)=C6ene(41)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2286; RMG #37768 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+OCTYL(54)=C6ene(41)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2287; RMG #37796 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+NONYL(55)=C6ene(41)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2288; RMG #37826 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+DECYL(56)=C6ene(41)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2289; RMG #37858 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+UDECYL(57)=C6ene(41)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2290; RMG #37890 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); C6H11(289), C6ene(41); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C6H11(289)+C1(26)=C6ene(41)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2291; RMG #37898 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); C6H11(289), C6ene(41); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C6H11(289)+C2(27)=C6ene(41)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2292; RMG #37906 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+PROPYL(49)=C6H11(289)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2293; RMG #37914 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+BUTYL(50)=C6H11(289)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2294; RMG #37922 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+PENTYL(51)=C6H11(289)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2295; RMG #37930 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+HEXYL(52)=C6H11(289)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2296; RMG #37938 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+HEPTYL(53)=C6H11(289)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2297; RMG #37946 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+OCTYL(54)=C6H11(289)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2298; RMG #37954 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+NONYL(55)=C6H11(289)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2299; RMG #37962 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+DECYL(56)=C6H11(289)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2300; RMG #37970 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+UDECYL(57)=C6H11(289)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2301; RMG #37978 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); C6H11(289), C6ene(41); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C6H11(289)+TOLUENE(2)=C6ene(41)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2302; RMG #38002 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+EBZYL(59)=C6H11(289)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2303; RMG #38010 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6ene(41)+A3yl(61)=C6H11(289)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2304; RMG #38018 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C6ene(41)=C6H11(289)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2305; RMG #38026 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C6ene(41)=C6H11(289)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2306; RMG #38034 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C6ene(41)=C6H11(289)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2307; RMG #38041 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C6ene(41)=C6H11(289)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2308; RMG #38047 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C6ene(41)=C6H11(289)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2309; RMG #38053 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C6ene(41)=C6H11(289)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2310; RMG #38059 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C6ene(41)=C6H11(289)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2311; RMG #38076 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A3yl(61)=A3ene(69)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2312; RMG #38124 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A4yl(62)=A4ene(70)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2313; RMG #38174 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A5yl(63)=A5ene(71)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2314; RMG #38226 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A6yl(64)=A6ene(72)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2315; RMG #38280 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A7yl(65)=A7ene(73)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2316; RMG #38336 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A8yl(66)=A8ene(74)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2317; RMG #38394 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A9yl(67)=A9ene(75)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2318; RMG #38454 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C6H11(289)+A10yl(68)=A10ene(76)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2319; RMG #50124 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); C6H11(289), C6ene(41); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+ETHBENZ(4)=C6ene(41)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2320; RMG #50148 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C6ene(41)=S(1328)+C6H11(289) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2321; RMG #50156 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); C6H11(289), C6ene(41); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+C11ene(46)=S(334)+C6ene(41) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2322; RMG #53620 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C6ene(41)=S(1328)+C6H11(289) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2323; RMG #53628 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C6ene(41)=S(1554)+C6H11(289) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2324; RMG #56752 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C6ene(41)=S(1554)+C6H11(289) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2325; RMG #56760 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C6ene(41)=S(1622)+C6H11(289) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2326; RMG #57083 +! Template reaction: R_Recombination +! Flux pairs: C6H11(289), S(1622); PENTYL(51), S(1622); +! From training reaction 126 used for C_rad/H2/Cd;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +C6H11(289)+PENTYL(51)=S(1622) 2.050000e+13 0.000 -0.130 + +! Reaction index: Chemkin #2327; RMG #59970 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C6ene(41)=S(1622)+C6H11(289) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2328; RMG #59978 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C6ene(41)=S(1690)+C6H11(289) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2329; RMG #63051 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C6ene(41), C6H11(289); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C6ene(41)=S(1690)+C6H11(289) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2330; RMG #63582 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); C6H11(289), C6ene(41); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+C10ene(45)=S(323)+C6ene(41) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2331; RMG #64263 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); C6H11(289), C6ene(41); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+A5ene(71)=S(353)+C6ene(41) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2332; RMG #64967 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); C6H11(289), C6ene(41); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+C9ene(44)=C9H17(313)+C6ene(41) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2333; RMG #65721 +! Template reaction: H_Abstraction +! Flux pairs: C5ene(40), C5H9(283); C6H11(289), C6ene(41); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+C5ene(40)=C5H9(283)+C6ene(41) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2334; RMG #66531 +! Template reaction: H_Abstraction +! Flux pairs: C7ene(42), C7H13(296); C6H11(289), C6ene(41); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C6H11(289)+C7ene(42)=C7H13(296)+C6ene(41) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2335; RMG #4459 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+C18H31(86)=C8ene(43)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2336; RMG #8658 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+EBZYL(59)=C8ene(43)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2337; RMG #8682 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C8H15(304)+EBZYL2(60)=C8ene(43)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2338; RMG #30522 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); C8H15(304), C8ene(43); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+PDD(1)=C8ene(43)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2339; RMG #30915 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD2(15)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2340; RMG #31080 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD3(16)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2341; RMG #31245 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD4(17)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2342; RMG #31410 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD5(18)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2343; RMG #31575 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD6(19)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2344; RMG #31740 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD7(20)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2345; RMG #31905 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD8(21)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2346; RMG #32070 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD9(22)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2347; RMG #32235 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD10(23)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2348; RMG #32400 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD11(24)=C8H15(304)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2349; RMG #32565 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+RAD12(25)=C8H15(304)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2350; RMG #35547 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +C8H15(304)+ETHYL(48)=C8ene(43)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2351; RMG #35821 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+PROPYL(49)=C3ene(38)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2352; RMG #36408 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+BUTYL(50)=C4ene(39)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2353; RMG #37063 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+PENTYL(51)=C5ene(40)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2354; RMG #37780 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+HEXYL(52)=C6ene(41)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2355; RMG #38553 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+HEPTYL(53)=C7ene(42)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2356; RMG #39380 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+OCTYL(54)=C8ene(43)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2357; RMG #39396 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+NONYL(55)=C8ene(43)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2358; RMG #39430 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+DECYL(56)=C8ene(43)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2359; RMG #39466 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+UDECYL(57)=C8ene(43)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2360; RMG #39500 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); C8H15(304), C8ene(43); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +C8H15(304)+C1(26)=C8ene(43)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2361; RMG #39510 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); C8H15(304), C8ene(43); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +C8H15(304)+C2(27)=C8ene(43)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2362; RMG #39520 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+PROPYL(49)=C8H15(304)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2363; RMG #39530 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+BUTYL(50)=C8H15(304)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2364; RMG #39540 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+PENTYL(51)=C8H15(304)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2365; RMG #39550 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+HEXYL(52)=C8H15(304)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2366; RMG #39560 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+HEPTYL(53)=C8H15(304)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2367; RMG #39570 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+OCTYL(54)=C8H15(304)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2368; RMG #39580 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+NONYL(55)=C8H15(304)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2369; RMG #39590 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+DECYL(56)=C8H15(304)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2370; RMG #39600 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+UDECYL(57)=C8H15(304)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2371; RMG #39608 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); C8H15(304), C8ene(43); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +C8H15(304)+TOLUENE(2)=C8ene(43)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2372; RMG #39638 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+EBZYL(59)=C8H15(304)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2373; RMG #39648 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8ene(43)+A3yl(61)=C8H15(304)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2374; RMG #39658 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4yl(62)+C8ene(43)=C8H15(304)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2375; RMG #39667 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+C8ene(43)=C8H15(304)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2376; RMG #39675 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+C8ene(43)=C8H15(304)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2377; RMG #39683 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+C8ene(43)=C8H15(304)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2378; RMG #39691 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+C8ene(43)=C8H15(304)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2379; RMG #39699 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+C8ene(43)=C8H15(304)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2380; RMG #39707 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+C8ene(43)=C8H15(304)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2381; RMG #39736 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A3yl(61)=A3ene(69)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2382; RMG #39796 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A4yl(62)=A4ene(70)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2383; RMG #39858 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A5yl(63)=A5ene(71)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2384; RMG #39922 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A6yl(64)=A6ene(72)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2385; RMG #39988 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A7yl(65)=A7ene(73)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2386; RMG #40056 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A8yl(66)=A8ene(74)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2387; RMG #40126 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A9yl(67)=A9ene(75)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2388; RMG #40198 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +C8H15(304)+A10yl(68)=A10ene(76)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2389; RMG #50211 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); C8H15(304), C8ene(43); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+ETHBENZ(4)=C8ene(43)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2390; RMG #50241 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+C8ene(43)=S(1328)+C8H15(304) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2391; RMG #50249 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+C11ene(46)=S(334)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2392; RMG #53656 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C8ene(43)=S(1328)+C8H15(304) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2393; RMG #53664 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+C8ene(43)=S(1554)+C8H15(304) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2394; RMG #56788 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C8ene(43)=S(1554)+C8H15(304) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2395; RMG #56796 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+C8ene(43)=S(1622)+C8H15(304) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2396; RMG #60006 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C8ene(43)=S(1622)+C8H15(304) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2397; RMG #60014 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+C8ene(43)=S(1690)+C8H15(304) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2398; RMG #60295 +! Template reaction: R_Recombination +! Flux pairs: C8H15(304), S(1690); PROPYL(49), S(1690); +! From training reaction 126 used for C_rad/H2/Cd;C_rad/H2/Cs +! Exact match found for rate rule [C_rad/H2/Cd;C_rad/H2/Cs] +! Euclidian distance = 0 +! family: R_Recombination +C8H15(304)+PROPYL(49)=S(1690) 2.050000e+13 0.000 -0.130 + +! Reaction index: Chemkin #2399; RMG #63070 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); C8ene(43), C8H15(304); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+C8ene(43)=S(1690)+C8H15(304) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2400; RMG #63620 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+C10ene(45)=S(323)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2401; RMG #64299 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+A5ene(71)=S(353)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2402; RMG #65005 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+C9ene(44)=C9H17(313)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2403; RMG #65759 +! Template reaction: H_Abstraction +! Flux pairs: C5ene(40), C5H9(283); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+C5ene(40)=C5H9(283)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2404; RMG #66568 +! Template reaction: H_Abstraction +! Flux pairs: C7ene(42), C7H13(296); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+C7ene(42)=C7H13(296)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2405; RMG #67360 +! Template reaction: H_Abstraction +! Flux pairs: C6ene(41), C6H11(289); C8H15(304), C8ene(43); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +C8H15(304)+C6ene(41)=C6H11(289)+C8ene(43) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2406; RMG #5076 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+C18H31(86)=A6ene(72)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2407; RMG #9372 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+EBZYL(59)=A6ene(72)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2408; RMG #9399 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(362)+EBZYL2(60)=A6ene(72)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2409; RMG #30698 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(362), A6ene(72); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+PDD(1)=A6ene(72)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2410; RMG #30973 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD2(15)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2411; RMG #31138 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD3(16)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2412; RMG #31303 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD4(17)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2413; RMG #31468 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD5(18)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2414; RMG #31633 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD6(19)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2415; RMG #31798 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD7(20)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2416; RMG #31963 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD8(21)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2417; RMG #32128 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD9(22)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2418; RMG #32293 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD10(23)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2419; RMG #32458 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD11(24)=S(362)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2420; RMG #32623 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+RAD12(25)=S(362)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2421; RMG #35660 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(362)+ETHYL(48)=A6ene(72)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2422; RMG #36139 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+PROPYL(49)=A6ene(72)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2423; RMG #36777 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+BUTYL(50)=A6ene(72)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2424; RMG #37483 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+PENTYL(51)=A6ene(72)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2425; RMG #38251 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+HEXYL(52)=A6ene(72)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2426; RMG #39075 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+HEPTYL(53)=A6ene(72)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2427; RMG #39947 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+OCTYL(54)=A6ene(72)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2428; RMG #40861 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+NONYL(55)=A6ene(72)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2429; RMG #41811 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+DECYL(56)=A6ene(72)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2430; RMG #42791 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+UDECYL(57)=A6ene(72)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2431; RMG #43226 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); S(362), A6ene(72); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(362)+C1(26)=A6ene(72)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2432; RMG #43350 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(362), A6ene(72); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(362)+C2(27)=A6ene(72)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2433; RMG #43473 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+PROPYL(49)=S(362)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2434; RMG #43590 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+BUTYL(50)=S(362)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2435; RMG #43701 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+PENTYL(51)=S(362)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2436; RMG #43806 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+HEXYL(52)=S(362)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2437; RMG #43904 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+HEPTYL(53)=S(362)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2438; RMG #43991 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+OCTYL(54)=S(362)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2439; RMG #44061 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+NONYL(55)=S(362)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2440; RMG #44137 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+DECYL(56)=S(362)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2441; RMG #44207 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+UDECYL(57)=S(362)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2442; RMG #44355 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(362), A6ene(72); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(362)+TOLUENE(2)=A6ene(72)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2443; RMG #44553 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+EBZYL(59)=S(362)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2444; RMG #44635 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+A3yl(61)=S(362)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2445; RMG #44711 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6ene(72)+A4yl(62)=S(362)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2446; RMG #44787 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+A6ene(72)=S(362)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2447; RMG #44863 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+A6ene(72)=S(362)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2448; RMG #44939 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+A6ene(72)=S(362)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2449; RMG #45015 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+A6ene(72)=S(362)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2450; RMG #45091 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+A6ene(72)=S(362)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2451; RMG #45161 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+A6ene(72)=S(362)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2452; RMG #45458 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A3yl(61)=A3ene(69)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2453; RMG #46106 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A4yl(62)=A4ene(70)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2454; RMG #46721 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A5yl(63)=A5ene(71)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2455; RMG #47269 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A6yl(64)=A6ene(72)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2456; RMG #47323 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A7yl(65)=A6ene(72)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2457; RMG #47437 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A8yl(66)=A6ene(72)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2458; RMG #47557 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A9yl(67)=A6ene(72)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2459; RMG #47683 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(362)+A10yl(68)=A6ene(72)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2460; RMG #50529 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(362), A6ene(72); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+ETHBENZ(4)=A6ene(72)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2461; RMG #50736 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+A6ene(72)=S(1328)+S(362) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2462; RMG #50745 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C11ene(46)=S(334)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2463; RMG #53772 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+A6ene(72)=S(1328)+S(362) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2464; RMG #53781 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+A6ene(72)=S(1554)+S(362) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2465; RMG #56904 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+A6ene(72)=S(1554)+S(362) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2466; RMG #56913 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+A6ene(72)=S(1622)+S(362) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2467; RMG #60122 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+A6ene(72)=S(1622)+S(362) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2468; RMG #60131 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+A6ene(72)=S(1690)+S(362) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2469; RMG #63127 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); A6ene(72), S(362); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+A6ene(72)=S(1690)+S(362) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2470; RMG #63738 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C10ene(45)=S(323)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2471; RMG #64414 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+A5ene(71)=S(353)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2472; RMG #65137 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C9ene(44)=C9H17(313)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2473; RMG #65929 +! Template reaction: H_Abstraction +! Flux pairs: C5ene(40), C5H9(283); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C5ene(40)=C5H9(283)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2474; RMG #66732 +! Template reaction: H_Abstraction +! Flux pairs: C7ene(42), C7H13(296); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C7ene(42)=C7H13(296)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2475; RMG #67530 +! Template reaction: H_Abstraction +! Flux pairs: C6ene(41), C6H11(289); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C6ene(41)=C6H11(289)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2476; RMG #68295 +! Template reaction: H_Abstraction +! Flux pairs: C8ene(43), C8H15(304); S(362), A6ene(72); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(362)+C8ene(43)=C8H15(304)+A6ene(72) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2477; RMG #5193 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+C18H31(86)=A7ene(73)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2478; RMG #9459 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+EBZYL(59)=A7ene(73)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2479; RMG #9489 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(372)+EBZYL2(60)=A7ene(73)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2480; RMG #30726 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(372), A7ene(73); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+PDD(1)=A7ene(73)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2481; RMG #30983 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD2(15)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2482; RMG #31148 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD3(16)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2483; RMG #31313 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD4(17)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2484; RMG #31478 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD5(18)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2485; RMG #31643 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD6(19)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2486; RMG #31808 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD7(20)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2487; RMG #31973 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD8(21)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2488; RMG #32138 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD9(22)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2489; RMG #32303 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD10(23)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2490; RMG #32468 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD11(24)=S(372)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2491; RMG #32633 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+RAD12(25)=S(372)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2492; RMG #35676 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(372)+ETHYL(48)=A7ene(73)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2493; RMG #36176 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+PROPYL(49)=A7ene(73)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2494; RMG #36820 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+BUTYL(50)=A7ene(73)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2495; RMG #37532 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+PENTYL(51)=A7ene(73)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2496; RMG #38306 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+HEXYL(52)=A7ene(73)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2497; RMG #39136 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+HEPTYL(53)=A7ene(73)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2498; RMG #40014 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+OCTYL(54)=A7ene(73)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2499; RMG #40934 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+NONYL(55)=A7ene(73)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2500; RMG #41890 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+DECYL(56)=A7ene(73)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2501; RMG #42876 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+UDECYL(57)=A7ene(73)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2502; RMG #43242 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); S(372), A7ene(73); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(372)+C1(26)=A7ene(73)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2503; RMG #43366 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(372), A7ene(73); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(372)+C2(27)=A7ene(73)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2504; RMG #43489 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+PROPYL(49)=S(372)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2505; RMG #43606 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+BUTYL(50)=S(372)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2506; RMG #43717 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+PENTYL(51)=S(372)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2507; RMG #43821 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+HEXYL(52)=S(372)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2508; RMG #43914 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+HEPTYL(53)=S(372)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2509; RMG #44001 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+OCTYL(54)=S(372)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2510; RMG #44071 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+NONYL(55)=S(372)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2511; RMG #44147 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+DECYL(56)=S(372)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2512; RMG #44217 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+UDECYL(57)=S(372)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2513; RMG #44383 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(372), A7ene(73); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(372)+TOLUENE(2)=A7ene(73)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2514; RMG #44563 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+EBZYL(59)=S(372)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2515; RMG #44645 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+A3yl(61)=S(372)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2516; RMG #44721 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7ene(73)+A4yl(62)=S(372)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2517; RMG #44797 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+A7ene(73)=S(372)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2518; RMG #44873 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+A7ene(73)=S(372)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2519; RMG #44949 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+A7ene(73)=S(372)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2520; RMG #45025 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+A7ene(73)=S(372)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2521; RMG #45101 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+A7ene(73)=S(372)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2522; RMG #45171 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+A7ene(73)=S(372)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2523; RMG #45550 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A3yl(61)=A3ene(69)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2524; RMG #46204 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A4yl(62)=A4ene(70)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2525; RMG #46825 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A5yl(63)=A5ene(71)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2526; RMG #47377 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A6yl(64)=A6ene(72)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2527; RMG #47848 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A7yl(65)=A7ene(73)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2528; RMG #47908 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A8yl(66)=A7ene(73)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2529; RMG #48034 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A9yl(67)=A7ene(73)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2530; RMG #48166 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(372)+A10yl(68)=A7ene(73)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2531; RMG #50557 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(372), A7ene(73); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+ETHBENZ(4)=A7ene(73)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2532; RMG #50755 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+A7ene(73)=S(1328)+S(372) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2533; RMG #50765 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C11ene(46)=S(334)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2534; RMG #53791 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1328); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+A7ene(73)=S(1328)+S(372) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2535; RMG #53801 +! Template reaction: H_Abstraction +! Flux pairs: S(1529), S(1554); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1529)+A7ene(73)=S(1554)+S(372) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2536; RMG #56923 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1554); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+A7ene(73)=S(1554)+S(372) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2537; RMG #56933 +! Template reaction: H_Abstraction +! Flux pairs: S(1595), S(1622); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1595)+A7ene(73)=S(1622)+S(372) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2538; RMG #60141 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1622); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+A7ene(73)=S(1622)+S(372) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2539; RMG #60151 +! Template reaction: H_Abstraction +! Flux pairs: S(1663), S(1690); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1663)+A7ene(73)=S(1690)+S(372) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2540; RMG #63137 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); A7ene(73), S(372); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+A7ene(73)=S(1690)+S(372) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2541; RMG #63758 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C10ene(45)=S(323)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2542; RMG #64434 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+A5ene(71)=S(353)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2543; RMG #65157 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C9ene(44)=C9H17(313)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2544; RMG #65961 +! Template reaction: H_Abstraction +! Flux pairs: C5ene(40), C5H9(283); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C5ene(40)=C5H9(283)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2545; RMG #66752 +! Template reaction: H_Abstraction +! Flux pairs: C7ene(42), C7H13(296); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C7ene(42)=C7H13(296)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2546; RMG #67556 +! Template reaction: H_Abstraction +! Flux pairs: C6ene(41), C6H11(289); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C6ene(41)=C6H11(289)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2547; RMG #68315 +! Template reaction: H_Abstraction +! Flux pairs: C8ene(43), C8H15(304); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+C8ene(43)=C8H15(304)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2548; RMG #68973 +! Template reaction: H_Abstraction +! Flux pairs: A6ene(72), S(362); S(372), A7ene(73); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(372)+A6ene(72)=S(362)+A7ene(73) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2549; RMG #4854 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad/H/Cd] +! Euclidian distance = 3.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+C18H31(86)=A4ene(70)+PDD(1) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2550; RMG #9216 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+EBZYL(59)=A4ene(70)+STYRENE(3) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2551; RMG #9237 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(345)+EBZYL2(60)=A4ene(70)+STYRENE(3) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2552; RMG #30651 +! Template reaction: H_Abstraction +! Flux pairs: PDD(1), RAD1(14); S(345), A4ene(70); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+PDD(1)=A4ene(70)+RAD1(14) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2553; RMG #30956 +! Template reaction: H_Abstraction +! Flux pairs: RAD2(15), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD2(15)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2554; RMG #31121 +! Template reaction: H_Abstraction +! Flux pairs: RAD3(16), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD3(16)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2555; RMG #31286 +! Template reaction: H_Abstraction +! Flux pairs: RAD4(17), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD4(17)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2556; RMG #31451 +! Template reaction: H_Abstraction +! Flux pairs: RAD5(18), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD5(18)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2557; RMG #31616 +! Template reaction: H_Abstraction +! Flux pairs: RAD6(19), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD6(19)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2558; RMG #31781 +! Template reaction: H_Abstraction +! Flux pairs: RAD7(20), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD7(20)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2559; RMG #31946 +! Template reaction: H_Abstraction +! Flux pairs: RAD8(21), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD8(21)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2560; RMG #32111 +! Template reaction: H_Abstraction +! Flux pairs: RAD9(22), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD9(22)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2561; RMG #32276 +! Template reaction: H_Abstraction +! Flux pairs: RAD10(23), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD10(23)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2562; RMG #32441 +! Template reaction: H_Abstraction +! Flux pairs: RAD11(24), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/NonDeC] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD11(24)=S(345)+PDD(1) 1.706000e-03 4.340 3.100 + +! Reaction index: Chemkin #2563; RMG #32606 +! Template reaction: H_Abstraction +! Flux pairs: RAD12(25), PDD(1); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+RAD12(25)=S(345)+PDD(1) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2564; RMG #35631 +! Template reaction: Disproportionation +! Estimated using average of templates [C_sec_rad;Cmethyl_Csrad] + [C_rad/H/OneDeC;XH_s_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] +! Euclidian distance = 2.0 +! Multiplied by reaction path degeneracy 3.0 +! family: Disproportionation +S(345)+ETHYL(48)=A4ene(70)+C2ene(37) 2.355523e+12 -0.117 -0.275 + +! Reaction index: Chemkin #2565; RMG #36071 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+PROPYL(49)=A4ene(70)+C3ene(38) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2566; RMG #36697 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+BUTYL(50)=A4ene(70)+C4ene(39) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2567; RMG #37391 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+PENTYL(51)=A4ene(70)+C5ene(40) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2568; RMG #38147 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+HEXYL(52)=A4ene(70)+C6ene(41) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2569; RMG #38959 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+HEPTYL(53)=A4ene(70)+C7ene(42) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2570; RMG #39819 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+OCTYL(54)=A4ene(70)+C8ene(43) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2571; RMG #40721 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+NONYL(55)=A4ene(70)+C9ene(44) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2572; RMG #41659 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+DECYL(56)=A4ene(70)+C10ene(45) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2573; RMG #42627 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+UDECYL(57)=A4ene(70)+C11ene(46) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2574; RMG #43197 +! Template reaction: H_Abstraction +! Flux pairs: C1(26), METHYL(47); S(345), A4ene(70); +! From training reaction 831 used for C_methane;C_rad/H/CdCs +! Exact match found for rate rule [C_methane;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(345)+C1(26)=A4ene(70)+METHYL(47) 4.240000e-02 4.340 24.900 + +! Reaction index: Chemkin #2575; RMG #43321 +! Template reaction: H_Abstraction +! Flux pairs: C2(27), ETHYL(48); S(345), A4ene(70); +! From training reaction 872 used for C/H3/Cs\H3;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 6.0 +! family: H_Abstraction +S(345)+C2(27)=A4ene(70)+ETHYL(48) 5.400000e-02 4.340 21.300 + +! Reaction index: Chemkin #2576; RMG #43444 +! Template reaction: H_Abstraction +! Flux pairs: PROPYL(49), C3(28); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+PROPYL(49)=S(345)+C3(28) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2577; RMG #43561 +! Template reaction: H_Abstraction +! Flux pairs: BUTYL(50), C4(29); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+BUTYL(50)=S(345)+C4(29) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2578; RMG #43672 +! Template reaction: H_Abstraction +! Flux pairs: PENTYL(51), C5(30); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+PENTYL(51)=S(345)+C5(30) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2579; RMG #43777 +! Template reaction: H_Abstraction +! Flux pairs: HEXYL(52), C6(31); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+HEXYL(52)=S(345)+C6(31) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2580; RMG #43876 +! Template reaction: H_Abstraction +! Flux pairs: HEPTYL(53), C7(32); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+HEPTYL(53)=S(345)+C7(32) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2581; RMG #43969 +! Template reaction: H_Abstraction +! Flux pairs: OCTYL(54), C8(33); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+OCTYL(54)=S(345)+C8(33) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2582; RMG #44044 +! Template reaction: H_Abstraction +! Flux pairs: NONYL(55), C9(34); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+NONYL(55)=S(345)+C9(34) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2583; RMG #44120 +! Template reaction: H_Abstraction +! Flux pairs: DECYL(56), C10(35); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+DECYL(56)=S(345)+C10(35) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2584; RMG #44190 +! Template reaction: H_Abstraction +! Flux pairs: UDECYL(57), C11(36); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+UDECYL(57)=S(345)+C11(36) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2585; RMG #44272 +! Template reaction: H_Abstraction +! Flux pairs: TOLUENE(2), BENZYL(58); S(345), A4ene(70); +! From training reaction 1440 used for C/H3/Cb;C_rad/H/CdCs +! Exact match found for rate rule [C/H3/Cb;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 3.0 +! family: H_Abstraction +S(345)+TOLUENE(2)=A4ene(70)+BENZYL(58) 2.283000e-03 4.340 16.100 + +! Reaction index: Chemkin #2586; RMG #44530 +! Template reaction: H_Abstraction +! Flux pairs: EBZYL(59), ETHBENZ(4); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+EBZYL(59)=S(345)+ETHBENZ(4) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2587; RMG #44618 +! Template reaction: H_Abstraction +! Flux pairs: A3yl(61), BENZ3(5); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+A3yl(61)=S(345)+BENZ3(5) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2588; RMG #44694 +! Template reaction: H_Abstraction +! Flux pairs: A4yl(62), BENZ4(6); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A4ene(70)+A4yl(62)=S(345)+BENZ4(6) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2589; RMG #44770 +! Template reaction: H_Abstraction +! Flux pairs: A5yl(63), BENZ5(7); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A5yl(63)+A4ene(70)=S(345)+BENZ5(7) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2590; RMG #44846 +! Template reaction: H_Abstraction +! Flux pairs: A6yl(64), BENZ6(8); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A6yl(64)+A4ene(70)=S(345)+BENZ6(8) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2591; RMG #44922 +! Template reaction: H_Abstraction +! Flux pairs: A7yl(65), BENZ7(9); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A7yl(65)+A4ene(70)=S(345)+BENZ7(9) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2592; RMG #44998 +! Template reaction: H_Abstraction +! Flux pairs: A8yl(66), BENZ8(10); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A8yl(66)+A4ene(70)=S(345)+BENZ8(10) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2593; RMG #45074 +! Template reaction: H_Abstraction +! Flux pairs: A9yl(67), BENZ9(11); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A9yl(67)+A4ene(70)=S(345)+BENZ9(11) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2594; RMG #45144 +! Template reaction: H_Abstraction +! Flux pairs: A10yl(68), BENZ10(12); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +A10yl(68)+A4ene(70)=S(345)+BENZ10(12) 1.806000e-03 4.340 3.500 + +! Reaction index: Chemkin #2595; RMG #45292 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A3yl(61)=A3ene(69)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2596; RMG #45922 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A4yl(62)=A4ene(70)+A4ene(70) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2597; RMG #45964 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A5yl(63)=A4ene(70)+A5ene(71) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2598; RMG #46054 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A6yl(64)=A4ene(70)+A6ene(72) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2599; RMG #46150 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A7yl(65)=A4ene(70)+A7ene(73) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2600; RMG #46252 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A8yl(66)=A4ene(70)+A8ene(74) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2601; RMG #46360 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A9yl(67)=A4ene(70)+A9ene(75) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2602; RMG #46474 +! Template reaction: Disproportionation +! Estimated using template [C_rad/H/OneDeC;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] +! Euclidian distance = 1.0 +! Multiplied by reaction path degeneracy 2.0 +! family: Disproportionation +S(345)+A10yl(68)=A4ene(70)+A10ene(76) 1.526000e+12 0.000 -0.550 + +! Reaction index: Chemkin #2603; RMG #50464 +! Template reaction: H_Abstraction +! Flux pairs: ETHBENZ(4), EBZYL2(60); S(345), A4ene(70); +! From training reaction 1484 used for C/H2/CbCs;C_rad/H/CdCs +! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+ETHBENZ(4)=A4ene(70)+EBZYL2(60) 1.506000e-03 4.340 13.100 + +! Reaction index: Chemkin #2604; RMG #50704 +! Template reaction: H_Abstraction +! Flux pairs: S(334), S(1328); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H2/Cd\H_Cd\H2] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(334)+A4ene(70)=S(1328)+S(345) 9.040000e-03 4.340 11.200 + +! Reaction index: Chemkin #2605; RMG #50711 +! Template reaction: H_Abstraction +! Flux pairs: C11ene(46), S(334); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C11ene(46)=S(334)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2606; RMG #53740 +! Template reaction: H_Abstraction +! Flux pairs: S(1328), S(1529); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1328)+S(345)=S(1529)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2607; RMG #53747 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1529); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(345)=S(1529)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2608; RMG #56872 +! Template reaction: H_Abstraction +! Flux pairs: S(1554), S(1595); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1554)+S(345)=S(1595)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2609; RMG #56879 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1595); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+S(345)=S(1595)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2610; RMG #60090 +! Template reaction: H_Abstraction +! Flux pairs: S(1622), S(1663); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1622)+S(345)=S(1663)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2611; RMG #60097 +! Template reaction: H_Abstraction +! Flux pairs: S(1690), S(1663); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(1690)+S(345)=S(1663)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2612; RMG #63110 +! Template reaction: H_Abstraction +! Flux pairs: S(1731), S(1690); A4ene(70), S(345); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 4.0 +! family: H_Abstraction +S(1731)+A4ene(70)=S(1690)+S(345) 9.160000e-03 4.340 11.700 + +! Reaction index: Chemkin #2613; RMG #63704 +! Template reaction: H_Abstraction +! Flux pairs: C10ene(45), S(323); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C10ene(45)=S(323)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2614; RMG #64381 +! Template reaction: H_Abstraction +! Flux pairs: A5ene(71), S(353); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+A5ene(71)=S(353)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2615; RMG #65104 +! Template reaction: H_Abstraction +! Flux pairs: C9ene(44), C9H17(313); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C9ene(44)=C9H17(313)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2616; RMG #65872 +! Template reaction: H_Abstraction +! Flux pairs: C5ene(40), C5H9(283); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C5ene(40)=C5H9(283)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2617; RMG #66681 +! Template reaction: H_Abstraction +! Flux pairs: C7ene(42), C7H13(296); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C7ene(42)=C7H13(296)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2618; RMG #67473 +! Template reaction: H_Abstraction +! Flux pairs: C6ene(41), C6H11(289); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C6ene(41)=C6H11(289)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2619; RMG #68256 +! Template reaction: H_Abstraction +! Flux pairs: C8ene(43), C8H15(304); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+C8ene(43)=C8H15(304)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2620; RMG #68921 +! Template reaction: H_Abstraction +! Flux pairs: A6ene(72), S(362); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+A6ene(72)=S(362)+A4ene(70) 4.580000e-03 4.340 11.700 + +! Reaction index: Chemkin #2621; RMG #69575 +! Template reaction: H_Abstraction +! Flux pairs: A7ene(73), S(372); S(345), A4ene(70); +! Estimated using an average for rate rule [C/H2/CdCs;C_rad/H/CdCs] +! Euclidian distance = 0 +! Multiplied by reaction path degeneracy 2.0 +! family: H_Abstraction +S(345)+A7ene(73)=S(372)+A4ene(70) 4.580000e-03 4.340 11.700 + +END + diff --git a/ipython/data/pdd_model/input.py b/ipython/data/pdd_model/input.py new file mode 100644 index 0000000000..1bfdd84cee --- /dev/null +++ b/ipython/data/pdd_model/input.py @@ -0,0 +1,360 @@ +database( + thermoLibraries = ['DFT_QCI_thermo', 'primaryThermoLibrary'], + reactionLibraries = [], + seedMechanisms = [], + kineticsDepositories = 'default', + kineticsFamilies = ['H_Abstraction', 'R_Addition_MultipleBond', 'R_Recombination', 'Disproportionation'], + kineticsEstimator = 'rate rules', +) + +generatedSpeciesConstraints( + maximumRadicalElectrons = 1, + maximumCarbonAtoms = 18, +) + +species( + label = "PDD", + structure = SMILES("CCCCCCCCCCCCc1ccccc1")) + +species( + label = "TOLUENE", + structure = SMILES("Cc1ccccc1")) + +species( + label = "STYRENE", + structure = SMILES("C=Cc1ccccc1")) + +species( + label = "ETHBENZ", + structure = SMILES("CCc1ccccc1")) + +species( + label = "BENZ3", + structure = SMILES("CCCc1ccccc1")) + +species( + label = "BENZ4", + structure = SMILES("CCCCc1ccccc1")) + +species( + label = "BENZ5", + structure = SMILES("CCCCCc1ccccc1")) + +species( + label = "BENZ6", + structure = SMILES("CCCCCCc1ccccc1")) + +species( + label = "BENZ7", + structure = SMILES("CCCCCCCc1ccccc1")) + +species( + label = "BENZ8", + structure = SMILES("CCCCCCCCc1ccccc1")) + +species( + label = "BENZ9", + structure = SMILES("CCCCCCCCCc1ccccc1")) + +species( + label = "BENZ10", + structure = SMILES("CCCCCCCCCCc1ccccc1")) + +species( + label = "BENZ11", + structure = SMILES("CCCCCCCCCCCc1ccccc1")) + +species( + label = "RAD1", + structure = SMILES("CCCCCCCCCCC[CH]c1ccccc1")) + +species( + label = "RAD2", + structure = SMILES("CCCCCCCCCC[CH]Cc1ccccc1")) + +species( + label = "RAD3", + structure = SMILES("CCCCCCCCC[CH]CCc1ccccc1")) + +species( + label = "RAD4", + structure = SMILES("CCCCCCCC[CH]CCCc1ccccc1")) + +species( + label = "RAD5", + structure = SMILES("CCCCCCC[CH]CCCCc1ccccc1")) + +species( + label = "RAD6", + structure = SMILES("CCCCCC[CH]CCCCCc1ccccc1")) + +species( + label = "RAD7", + structure = SMILES("CCCCC[CH]CCCCCCc1ccccc1")) + +species( + label = "RAD8", + structure = SMILES("CCCC[CH]CCCCCCCc1ccccc1")) + +species( + label = "RAD9", + structure = SMILES("CCC[CH]CCCCCCCCc1ccccc1")) + +species( + label = "RAD10", + structure = SMILES("CC[CH]CCCCCCCCCc1ccccc1")) + +species( + label = "RAD11", + structure = SMILES("C[CH]CCCCCCCCCCc1ccccc1")) + +species( + label = "RAD12", + structure = SMILES("[CH2]CCCCCCCCCCCc1ccccc1")) + +species( + label = "C1", + structure = SMILES("C")) + +species( + label = "C2", + structure = SMILES("CC")) + +species( + label = "C3", + structure = SMILES("CCC")) + +species( + label = "C4", + structure = SMILES("CCCC")) + +species( + label = "C5", + structure = SMILES("CCCCC")) + +species( + label = "C6", + structure = SMILES("CCCCCC")) + +species( + label = "C7", + structure = SMILES("CCCCCCC")) + +species( + label = "C8", + structure = SMILES("CCCCCCCC")) + +species( + label = "C9", + structure = SMILES("CCCCCCCCC")) + +species( + label = "C10", + structure = SMILES("CCCCCCCCCC")) + +species( + label = "C11", + structure = SMILES("CCCCCCCCCCC")) + +species( + label = "C2ene", + structure = SMILES("C=C")) + +species( + label = "C3ene", + structure = SMILES("CC=C")) + +species( + label = "C4ene", + structure = SMILES("CCC=C")) + +species( + label = "C5ene", + structure = SMILES("CCCC=C")) + +species( + label = "C6ene", + structure = SMILES("CCCCC=C")) + +species( + label = "C7ene", + structure = SMILES("CCCCCC=C")) + +species( + label = "C8ene", + structure = SMILES("CCCCCCC=C")) + +species( + label = "C9ene", + structure = SMILES("CCCCCCCC=C")) + +species( + label = "C10ene", + structure = SMILES("CCCCCCCCC=C")) + +species( + label = "C11ene", + structure = SMILES("CCCCCCCCCC=C")) + +species( + label = "METHYL", + structure = SMILES("[CH3]")) + +species( + label = "ETHYL", + structure = SMILES("C[CH2]")) + +species( + label = "PROPYL", + structure = SMILES("CC[CH2]")) + +species( + label = "BUTYL", + structure = SMILES("CCC[CH2]")) + +species( + label = "PENTYL", + structure = SMILES("CCCC[CH2]")) + +species( + label = "HEXYL", + structure = SMILES("CCCCC[CH2]")) + +species( + label = "HEPTYL", + structure = SMILES("CCCCCC[CH2]")) + +species( + label = "OCTYL", + structure = SMILES("CCCCCCC[CH2]")) + +species( + label = "NONYL", + structure = SMILES("CCCCCCCC[CH2]")) + +species( + label = "DECYL", + structure = SMILES("CCCCCCCCC[CH2]")) + +species( + label = "UDECYL", + structure = SMILES("CCCCCCCCCC[CH2]")) + +species( + label = "BENZYL", + structure = SMILES("[CH2]c1ccccc1")) + +species( + label = "EBZYL", + structure = SMILES("[CH2]Cc1ccccc1")) + +species( + label = "EBZYL2", + structure = SMILES("C[CH]c1ccccc1")) + +species( + label = "A3yl", + structure = SMILES("[CH2]CCc1ccccc1")) + +species( + label = "A4yl", + structure = SMILES("[CH2]CCCc1ccccc1")) + +species( + label = "A5yl", + structure = SMILES("[CH2]CCCCc1ccccc1")) + +species( + label = "A6yl", + structure = SMILES("[CH2]CCCCCc1ccccc1")) + +species( + label = "A7yl", + structure = SMILES("[CH2]CCCCCCc1ccccc1")) + +species( + label = "A8yl", + structure = SMILES("[CH2]CCCCCCCc1ccccc1")) + +species( + label = "A9yl", + structure = SMILES("[CH2]CCCCCCCCc1ccccc1")) + +species( + label = "A10yl", + structure = SMILES("[CH2]CCCCCCCCCc1ccccc1")) + +species( + label = "A3ene", + structure = SMILES("C=CCc1ccccc1")) + +species( + label = "A4ene", + structure = SMILES("C=CCCc1ccccc1")) + +species( + label = "A5ene", + structure = SMILES("C=CCCCc1ccccc1")) + +species( + label = "A6ene", + structure = SMILES("C=CCCCCc1ccccc1")) + +species( + label = "A7ene", + structure = SMILES("C=CCCCCCc1ccccc1")) + +species( + label = "A8ene", + structure = SMILES("C=CCCCCCCc1ccccc1")) + +species( + label = "A9ene", + structure = SMILES("C=CCCCCCCCc1ccccc1")) + +species( + label = "A10ene", + structure = SMILES("C=CCCCCCCCCc1ccccc1")) + + +simpleReactor( + temperature=(623, "K"), # 350 C + pressure=(350, "bar"), + initialMoleFractions={ + "PDD": 1 + }, + terminationTime=(72, "h"), + terminationConversion={ + "PDD": 0.2, + }, + sensitivity=['PDD', 'C11ene'], +) + +uncertainty( + globalAnalysis=True, + pceRunTime=3600, +) + +simulator( + atol=1e-16, + rtol=1e-08, + sens_atol=1e-06, + sens_rtol=0.0001, +) + +model( + toleranceMoveToCore=0.5, + toleranceInterruptSimulation=0.5, + filterReactions=True, +) + +options( + units="si", + saveRestartPeriod=None, + generateOutputHTML=False, + generatePlots=False, + saveSimulationProfiles=True, + saveEdgeSpecies=False, + verboseComments=False, +) + diff --git a/ipython/uncertainty/species_dictionary.txt b/ipython/data/pdd_model/species_dictionary.txt old mode 100755 new mode 100644 similarity index 78% rename from ipython/uncertainty/species_dictionary.txt rename to ipython/data/pdd_model/species_dictionary.txt index 330d045c9f..8adf27e4c8 --- a/ipython/uncertainty/species_dictionary.txt +++ b/ipython/data/pdd_model/species_dictionary.txt @@ -1,2356 +1,2937 @@ -Ar -1 Ar u0 p4 c0 - -He -1 He u0 p1 c0 - -Ne -1 Ne u0 p4 c0 - -N2 -1 N u0 p1 c0 {2,T} -2 N u0 p1 c0 {1,T} - -PDD(1) -1 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} -7 C u0 p0 c0 {6,S} {8,S} {33,S} {34,S} -8 C u0 p0 c0 {7,S} {9,S} {35,S} {36,S} -9 C u0 p0 c0 {8,S} {11,S} {37,S} {38,S} -10 C u0 p0 c0 {1,S} {12,S} {19,S} {20,S} -11 C u0 p0 c0 {9,S} {13,S} {39,S} {40,S} -12 C u0 p0 c0 {10,S} {41,S} {42,S} {43,S} -13 C u0 p0 c0 {11,S} {14,B} {15,B} -14 C u0 p0 c0 {13,B} {16,B} {44,S} -15 C u0 p0 c0 {13,B} {18,B} {48,S} -16 C u0 p0 c0 {14,B} {17,B} {45,S} -17 C u0 p0 c0 {16,B} {18,B} {46,S} -18 C u0 p0 c0 {15,B} {17,B} {47,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {7,S} -34 H u0 p0 c0 {7,S} -35 H u0 p0 c0 {8,S} -36 H u0 p0 c0 {8,S} -37 H u0 p0 c0 {9,S} -38 H u0 p0 c0 {9,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {12,S} -42 H u0 p0 c0 {12,S} -43 H u0 p0 c0 {12,S} -44 H u0 p0 c0 {14,S} -45 H u0 p0 c0 {16,S} -46 H u0 p0 c0 {17,S} -47 H u0 p0 c0 {18,S} -48 H u0 p0 c0 {15,S} - -TOLUENE(2) -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {11,S} -4 C u0 p0 c0 {2,S} {7,D} {15,S} -5 C u0 p0 c0 {3,S} {6,D} {12,S} -6 C u0 p0 c0 {5,D} {7,S} {13,S} -7 C u0 p0 c0 {4,D} {6,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -STYRENE(3) -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {9,S} -5 C u0 p0 c0 {2,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {3,B} {6,B} {13,S} -8 C u0 p0 c0 {4,D} {15,S} {16,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -ETHBENZ(4) -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} - -BENZ3(5) -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 C u0 p0 c0 {4,B} {9,B} {21,S} -7 C u0 p0 c0 {5,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {6,S} - -BENZ4(6) -1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {3,S} {6,B} {7,B} -6 C u0 p0 c0 {5,B} {8,B} {20,S} -7 C u0 p0 c0 {5,B} {10,B} {24,S} -8 C u0 p0 c0 {6,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {7,B} {9,B} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {7,S} - -BENZ5(7) -1 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {4,S} {7,B} {8,B} -7 C u0 p0 c0 {6,B} {9,B} {23,S} -8 C u0 p0 c0 {6,B} {11,B} {27,S} -9 C u0 p0 c0 {7,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {8,B} {10,B} {26,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {8,S} - -BENZ6(8) -1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} -6 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} -7 C u0 p0 c0 {5,S} {8,B} {9,B} -8 C u0 p0 c0 {7,B} {10,B} {26,S} -9 C u0 p0 c0 {7,B} {12,B} {30,S} -10 C u0 p0 c0 {8,B} {11,B} {27,S} -11 C u0 p0 c0 {10,B} {12,B} {28,S} -12 C u0 p0 c0 {9,B} {11,B} {29,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {9,S} - -BENZ7(9) -1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -2 C u0 p0 c0 {1,S} {3,S} {18,S} {19,S} -3 C u0 p0 c0 {2,S} {4,S} {20,S} {21,S} -4 C u0 p0 c0 {3,S} {6,S} {22,S} {23,S} -5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {8,S} {24,S} {25,S} -7 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} -8 C u0 p0 c0 {6,S} {9,B} {10,B} -9 C u0 p0 c0 {8,B} {11,B} {29,S} -10 C u0 p0 c0 {8,B} {13,B} {33,S} -11 C u0 p0 c0 {9,B} {12,B} {30,S} -12 C u0 p0 c0 {11,B} {13,B} {31,S} -13 C u0 p0 c0 {10,B} {12,B} {32,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {7,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {12,S} -32 H u0 p0 c0 {13,S} -33 H u0 p0 c0 {10,S} - -BENZ8(10) -1 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} -3 C u0 p0 c0 {2,S} {4,S} {21,S} {22,S} -4 C u0 p0 c0 {3,S} {5,S} {23,S} {24,S} -5 C u0 p0 c0 {4,S} {7,S} {25,S} {26,S} -6 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -7 C u0 p0 c0 {5,S} {9,S} {27,S} {28,S} -8 C u0 p0 c0 {6,S} {29,S} {30,S} {31,S} -9 C u0 p0 c0 {7,S} {10,B} {11,B} -10 C u0 p0 c0 {9,B} {12,B} {32,S} -11 C u0 p0 c0 {9,B} {14,B} {36,S} -12 C u0 p0 c0 {10,B} {13,B} {33,S} -13 C u0 p0 c0 {12,B} {14,B} {34,S} -14 C u0 p0 c0 {11,B} {13,B} {35,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {2,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {4,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {7,S} -29 H u0 p0 c0 {8,S} -30 H u0 p0 c0 {8,S} -31 H u0 p0 c0 {8,S} -32 H u0 p0 c0 {10,S} -33 H u0 p0 c0 {12,S} -34 H u0 p0 c0 {13,S} -35 H u0 p0 c0 {14,S} -36 H u0 p0 c0 {11,S} - -BENZ9(11) -1 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} -3 C u0 p0 c0 {2,S} {4,S} {22,S} {23,S} -4 C u0 p0 c0 {3,S} {5,S} {24,S} {25,S} -5 C u0 p0 c0 {4,S} {6,S} {26,S} {27,S} -6 C u0 p0 c0 {5,S} {8,S} {28,S} {29,S} -7 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -8 C u0 p0 c0 {6,S} {10,S} {30,S} {31,S} -9 C u0 p0 c0 {7,S} {32,S} {33,S} {34,S} -10 C u0 p0 c0 {8,S} {11,B} {12,B} -11 C u0 p0 c0 {10,B} {13,B} {35,S} -12 C u0 p0 c0 {10,B} {15,B} {39,S} -13 C u0 p0 c0 {11,B} {14,B} {36,S} -14 C u0 p0 c0 {13,B} {15,B} {37,S} -15 C u0 p0 c0 {12,B} {14,B} {38,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {2,S} -21 H u0 p0 c0 {2,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {3,S} -24 H u0 p0 c0 {4,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {5,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {6,S} -30 H u0 p0 c0 {8,S} -31 H u0 p0 c0 {8,S} -32 H u0 p0 c0 {9,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {11,S} -36 H u0 p0 c0 {13,S} -37 H u0 p0 c0 {14,S} -38 H u0 p0 c0 {15,S} -39 H u0 p0 c0 {12,S} - -BENZ10(12) -1 C u0 p0 c0 {2,S} {8,S} {19,S} {20,S} -2 C u0 p0 c0 {1,S} {3,S} {21,S} {22,S} -3 C u0 p0 c0 {2,S} {4,S} {23,S} {24,S} -4 C u0 p0 c0 {3,S} {5,S} {25,S} {26,S} -5 C u0 p0 c0 {4,S} {6,S} {27,S} {28,S} -6 C u0 p0 c0 {5,S} {7,S} {29,S} {30,S} -7 C u0 p0 c0 {6,S} {9,S} {31,S} {32,S} -8 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} -9 C u0 p0 c0 {7,S} {11,S} {33,S} {34,S} -10 C u0 p0 c0 {8,S} {35,S} {36,S} {37,S} -11 C u0 p0 c0 {9,S} {12,B} {13,B} -12 C u0 p0 c0 {11,B} {14,B} {38,S} -13 C u0 p0 c0 {11,B} {16,B} {42,S} -14 C u0 p0 c0 {12,B} {15,B} {39,S} -15 C u0 p0 c0 {14,B} {16,B} {40,S} -16 C u0 p0 c0 {13,B} {15,B} {41,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {1,S} -21 H u0 p0 c0 {2,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {3,S} -24 H u0 p0 c0 {3,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {4,S} -27 H u0 p0 c0 {5,S} -28 H u0 p0 c0 {5,S} -29 H u0 p0 c0 {6,S} -30 H u0 p0 c0 {6,S} -31 H u0 p0 c0 {7,S} -32 H u0 p0 c0 {7,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {10,S} -38 H u0 p0 c0 {12,S} -39 H u0 p0 c0 {14,S} -40 H u0 p0 c0 {15,S} -41 H u0 p0 c0 {16,S} -42 H u0 p0 c0 {13,S} - -BENZ11(13) -1 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} -2 C u0 p0 c0 {1,S} {3,S} {22,S} {23,S} -3 C u0 p0 c0 {2,S} {4,S} {24,S} {25,S} -4 C u0 p0 c0 {3,S} {5,S} {26,S} {27,S} -5 C u0 p0 c0 {4,S} {6,S} {28,S} {29,S} -6 C u0 p0 c0 {5,S} {7,S} {30,S} {31,S} -7 C u0 p0 c0 {6,S} {8,S} {32,S} {33,S} -8 C u0 p0 c0 {7,S} {10,S} {34,S} {35,S} -9 C u0 p0 c0 {1,S} {11,S} {18,S} {19,S} -10 C u0 p0 c0 {8,S} {12,S} {36,S} {37,S} -11 C u0 p0 c0 {9,S} {38,S} {39,S} {40,S} -12 C u0 p0 c0 {10,S} {13,B} {14,B} -13 C u0 p0 c0 {12,B} {15,B} {41,S} -14 C u0 p0 c0 {12,B} {17,B} {45,S} -15 C u0 p0 c0 {13,B} {16,B} {42,S} -16 C u0 p0 c0 {15,B} {17,B} {43,S} -17 C u0 p0 c0 {14,B} {16,B} {44,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {1,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {3,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {4,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {5,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {6,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {7,S} -33 H u0 p0 c0 {7,S} -34 H u0 p0 c0 {8,S} -35 H u0 p0 c0 {8,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {10,S} -38 H u0 p0 c0 {11,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {13,S} -42 H u0 p0 c0 {15,S} -43 H u0 p0 c0 {16,S} -44 H u0 p0 c0 {17,S} -45 H u0 p0 c0 {14,S} - -RAD1(14) -multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} -7 C u0 p0 c0 {6,S} {8,S} {33,S} {34,S} -8 C u0 p0 c0 {7,S} {10,S} {35,S} {36,S} -9 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -10 C u0 p0 c0 {8,S} {13,S} {37,S} {38,S} -11 C u0 p0 c0 {9,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {13,S} {14,B} {15,B} -13 C u1 p0 c0 {10,S} {12,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {7,S} -34 H u0 p0 c0 {7,S} -35 H u0 p0 c0 {8,S} -36 H u0 p0 c0 {8,S} -37 H u0 p0 c0 {10,S} -38 H u0 p0 c0 {10,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD2(15) -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} -7 C u0 p0 c0 {6,S} {9,S} {33,S} {34,S} -8 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {13,S} {35,S} {36,S} -10 C u0 p0 c0 {12,S} {13,S} {37,S} {38,S} -11 C u0 p0 c0 {8,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {10,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {7,S} -34 H u0 p0 c0 {7,S} -35 H u0 p0 c0 {9,S} -36 H u0 p0 c0 {9,S} -37 H u0 p0 c0 {10,S} -38 H u0 p0 c0 {10,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD3(16) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {13,S} {33,S} {34,S} -9 C u0 p0 c0 {10,S} {12,S} {37,S} {38,S} -10 C u0 p0 c0 {9,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {9,S} {14,B} {15,B} -13 C u1 p0 c0 {8,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {8,S} -34 H u0 p0 c0 {8,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {9,S} -38 H u0 p0 c0 {9,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD4(17) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {9,S} {29,S} {30,S} -6 C u0 p0 c0 {8,S} {10,S} {31,S} {32,S} -7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {5,S} {13,S} {33,S} {34,S} -10 C u0 p0 c0 {6,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD5(18) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {9,S} {27,S} {28,S} -5 C u0 p0 c0 {6,S} {10,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} -10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD6(19) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {4,S} {23,S} {24,S} -3 C u0 p0 c0 {5,S} {6,S} {29,S} {30,S} -4 C u0 p0 c0 {2,S} {9,S} {25,S} {26,S} -5 C u0 p0 c0 {3,S} {10,S} {27,S} {28,S} -6 C u0 p0 c0 {3,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} -10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {4,S} -27 H u0 p0 c0 {5,S} -28 H u0 p0 c0 {5,S} -29 H u0 p0 c0 {3,S} -30 H u0 p0 c0 {3,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD7(20) -multiplicity 2 -1 C u0 p0 c0 {4,S} {7,S} {21,S} {22,S} -2 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -3 C u0 p0 c0 {2,S} {6,S} {29,S} {30,S} -4 C u0 p0 c0 {1,S} {9,S} {23,S} {24,S} -5 C u0 p0 c0 {2,S} {10,S} {25,S} {26,S} -6 C u0 p0 c0 {3,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} -10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {4,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {2,S} -28 H u0 p0 c0 {2,S} -29 H u0 p0 c0 {3,S} -30 H u0 p0 c0 {3,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD8(21) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {25,S} {26,S} -2 C u0 p0 c0 {1,S} {3,S} {27,S} {28,S} -3 C u0 p0 c0 {2,S} {6,S} {29,S} {30,S} -4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} -5 C u0 p0 c0 {1,S} {10,S} {23,S} {24,S} -6 C u0 p0 c0 {3,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {4,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} -10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {1,S} -26 H u0 p0 c0 {1,S} -27 H u0 p0 c0 {2,S} -28 H u0 p0 c0 {2,S} -29 H u0 p0 c0 {3,S} -30 H u0 p0 c0 {3,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD9(22) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {23,S} {24,S} -2 C u0 p0 c0 {1,S} {3,S} {25,S} {26,S} -3 C u0 p0 c0 {2,S} {4,S} {27,S} {28,S} -4 C u0 p0 c0 {3,S} {6,S} {29,S} {30,S} -5 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} -6 C u0 p0 c0 {4,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {9,S} {11,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {7,S} {13,S} {33,S} {34,S} -10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {1,S} -24 H u0 p0 c0 {1,S} -25 H u0 p0 c0 {2,S} -26 H u0 p0 c0 {2,S} -27 H u0 p0 c0 {3,S} -28 H u0 p0 c0 {3,S} -29 H u0 p0 c0 {4,S} -30 H u0 p0 c0 {4,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {9,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD10(23) -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {7,S} {29,S} {30,S} -6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} -8 C u0 p0 c0 {7,S} {12,S} {37,S} {38,S} -9 C u0 p0 c0 {6,S} {13,S} {35,S} {36,S} -10 C u0 p0 c0 {11,S} {13,S} {33,S} {34,S} -11 C u0 p0 c0 {10,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {8,S} {14,B} {15,B} -13 C u1 p0 c0 {9,S} {10,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {7,S} -32 H u0 p0 c0 {7,S} -33 H u0 p0 c0 {10,S} -34 H u0 p0 c0 {10,S} -35 H u0 p0 c0 {9,S} -36 H u0 p0 c0 {9,S} -37 H u0 p0 c0 {8,S} -38 H u0 p0 c0 {8,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD11(24) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} -7 C u0 p0 c0 {1,S} {10,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {9,S} {33,S} {34,S} -9 C u0 p0 c0 {8,S} {12,S} {37,S} {38,S} -10 C u0 p0 c0 {7,S} {13,S} {35,S} {36,S} -11 C u0 p0 c0 {13,S} {39,S} {40,S} {41,S} -12 C u0 p0 c0 {9,S} {14,B} {15,B} -13 C u1 p0 c0 {10,S} {11,S} {42,S} -14 C u0 p0 c0 {12,B} {16,B} {43,S} -15 C u0 p0 c0 {12,B} {18,B} {47,S} -16 C u0 p0 c0 {14,B} {17,B} {44,S} -17 C u0 p0 c0 {16,B} {18,B} {45,S} -18 C u0 p0 c0 {15,B} {17,B} {46,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {8,S} -34 H u0 p0 c0 {8,S} -35 H u0 p0 c0 {10,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {9,S} -38 H u0 p0 c0 {9,S} -39 H u0 p0 c0 {11,S} -40 H u0 p0 c0 {11,S} -41 H u0 p0 c0 {11,S} -42 H u0 p0 c0 {13,S} -43 H u0 p0 c0 {14,S} -44 H u0 p0 c0 {16,S} -45 H u0 p0 c0 {17,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {15,S} - -RAD12(25) -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} -2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} -3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} -4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} -5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} -6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} -7 C u0 p0 c0 {6,S} {9,S} {33,S} {34,S} -8 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,S} {35,S} {36,S} -10 C u0 p0 c0 {9,S} {12,S} {39,S} {40,S} -11 C u0 p0 c0 {8,S} {18,S} {37,S} {38,S} -12 C u0 p0 c0 {10,S} {13,B} {14,B} -13 C u0 p0 c0 {12,B} {15,B} {41,S} -14 C u0 p0 c0 {12,B} {17,B} {45,S} -15 C u0 p0 c0 {13,B} {16,B} {42,S} -16 C u0 p0 c0 {15,B} {17,B} {43,S} -17 C u0 p0 c0 {14,B} {16,B} {44,S} -18 C u1 p0 c0 {11,S} {46,S} {47,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {1,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {2,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {3,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {4,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {5,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {6,S} -33 H u0 p0 c0 {7,S} -34 H u0 p0 c0 {7,S} -35 H u0 p0 c0 {9,S} -36 H u0 p0 c0 {9,S} -37 H u0 p0 c0 {11,S} -38 H u0 p0 c0 {11,S} -39 H u0 p0 c0 {10,S} -40 H u0 p0 c0 {10,S} -41 H u0 p0 c0 {13,S} -42 H u0 p0 c0 {15,S} -43 H u0 p0 c0 {16,S} -44 H u0 p0 c0 {17,S} -45 H u0 p0 c0 {14,S} -46 H u0 p0 c0 {18,S} -47 H u0 p0 c0 {18,S} - -C1(26) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -C2(27) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C3(28) -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C4(29) -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C5(30) -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C6(31) -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - -C7(32) -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} - -C8(33) -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} - -C9(34) -1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} -6 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} -7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} -8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} -9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} - -C10(35) -1 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -5 C u0 p0 c0 {4,S} {6,S} {21,S} {22,S} -6 C u0 p0 c0 {5,S} {8,S} {23,S} {24,S} -7 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} -8 C u0 p0 c0 {6,S} {10,S} {25,S} {26,S} -9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} -10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {10,S} -32 H u0 p0 c0 {10,S} - -C11(36) -1 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} -5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 C u0 p0 c0 {5,S} {7,S} {24,S} {25,S} -7 C u0 p0 c0 {6,S} {9,S} {26,S} {27,S} -8 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} -9 C u0 p0 c0 {7,S} {11,S} {28,S} {29,S} -10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} -11 C u0 p0 c0 {9,S} {33,S} {34,S} {35,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {10,S} -32 H u0 p0 c0 {10,S} -33 H u0 p0 c0 {11,S} -34 H u0 p0 c0 {11,S} -35 H u0 p0 c0 {11,S} - -C2ene(37) -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C3ene(38) -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C4ene(39) -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C5ene(40) -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C6ene(41) -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {6,D} {16,S} -6 C u0 p0 c0 {5,D} {17,S} {18,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} - -C7ene(42) -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {7,D} {19,S} -7 C u0 p0 c0 {6,D} {20,S} {21,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} - -C8ene(43) -1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {5,S} {8,D} {22,S} -8 C u0 p0 c0 {7,D} {23,S} {24,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} - -C9ene(44) -1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} -5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -6 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} -7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {6,S} {9,D} {25,S} -9 C u0 p0 c0 {8,D} {26,S} {27,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {9,S} - -C10ene(45) -1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -5 C u0 p0 c0 {4,S} {7,S} {21,S} {22,S} -6 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -7 C u0 p0 c0 {5,S} {9,S} {23,S} {24,S} -8 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} -9 C u0 p0 c0 {7,S} {10,D} {28,S} -10 C u0 p0 c0 {9,D} {29,S} {30,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {10,S} - -C11ene(46) -1 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} -5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 C u0 p0 c0 {5,S} {8,S} {24,S} {25,S} -7 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -8 C u0 p0 c0 {6,S} {10,S} {26,S} {27,S} -9 C u0 p0 c0 {7,S} {28,S} {29,S} {30,S} -10 C u0 p0 c0 {8,S} {11,D} {31,S} -11 C u0 p0 c0 {10,D} {32,S} {33,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {10,S} -32 H u0 p0 c0 {11,S} -33 H u0 p0 c0 {11,S} - -METHYL(47) -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -ETHYL(48) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -PROPYL(49) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -BUTYL(50) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -PENTYL(51) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} - -HEXYL(52) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 C u1 p0 c0 {4,S} {18,S} {19,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} - -HEPTYL(53) -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 C u1 p0 c0 {5,S} {21,S} {22,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} - -OCTYL(54) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} -8 C u1 p0 c0 {6,S} {24,S} {25,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} - -NONYL(55) -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} -6 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} -7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} -8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} -9 C u1 p0 c0 {7,S} {27,S} {28,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} - -DECYL(56) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -5 C u0 p0 c0 {4,S} {6,S} {21,S} {22,S} -6 C u0 p0 c0 {5,S} {8,S} {23,S} {24,S} -7 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} -8 C u0 p0 c0 {6,S} {10,S} {25,S} {26,S} -9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} -10 C u1 p0 c0 {8,S} {30,S} {31,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {10,S} - -UDECYL(57) -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} -5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} -6 C u0 p0 c0 {5,S} {7,S} {24,S} {25,S} -7 C u0 p0 c0 {6,S} {9,S} {26,S} {27,S} -8 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} -9 C u0 p0 c0 {7,S} {11,S} {28,S} {29,S} -10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} -11 C u1 p0 c0 {9,S} {33,S} {34,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {10,S} -32 H u0 p0 c0 {10,S} -33 H u0 p0 c0 {11,S} -34 H u0 p0 c0 {11,S} - -BENZYL(58) -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {7,S} -2 C u0 p0 c0 {1,D} {4,S} {8,S} -3 C u0 p0 c0 {1,S} {6,D} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {6,S} {10,S} -6 C u0 p0 c0 {3,D} {5,S} {11,S} -7 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -EBZYL(59) -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u1 p0 c0 {1,S} {16,S} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} - -EBZYL2(60) -multiplicity 2 -1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} - -A3yl(61) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -A4yl(62) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 C u0 p0 c0 {4,B} {9,B} {21,S} -7 C u0 p0 c0 {5,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 C u1 p0 c0 {3,S} {22,S} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {10,S} - -A5yl(63) -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -4 C u0 p0 c0 {1,S} {11,S} {16,S} {17,S} -5 C u0 p0 c0 {3,S} {6,B} {7,B} -6 C u0 p0 c0 {5,B} {8,B} {20,S} -7 C u0 p0 c0 {5,B} {10,B} {24,S} -8 C u0 p0 c0 {6,B} {9,B} {21,S} -9 C u0 p0 c0 {8,B} {10,B} {22,S} -10 C u0 p0 c0 {7,B} {9,B} {23,S} -11 C u1 p0 c0 {4,S} {25,S} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {11,S} - -A6yl(64) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -4 C u0 p0 c0 {3,S} {6,S} {21,S} {22,S} -5 C u0 p0 c0 {2,S} {12,S} {19,S} {20,S} -6 C u0 p0 c0 {4,S} {7,B} {8,B} -7 C u0 p0 c0 {6,B} {9,B} {23,S} -8 C u0 p0 c0 {6,B} {11,B} {27,S} -9 C u0 p0 c0 {7,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {8,B} {10,B} {26,S} -12 C u1 p0 c0 {5,S} {28,S} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} - -A7yl(65) -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {16,S} {17,S} -2 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} -5 C u0 p0 c0 {4,S} {7,S} {24,S} {25,S} -6 C u0 p0 c0 {3,S} {13,S} {22,S} {23,S} -7 C u0 p0 c0 {5,S} {8,B} {9,B} -8 C u0 p0 c0 {7,B} {10,B} {26,S} -9 C u0 p0 c0 {7,B} {12,B} {30,S} -10 C u0 p0 c0 {8,B} {11,B} {27,S} -11 C u0 p0 c0 {10,B} {12,B} {28,S} -12 C u0 p0 c0 {9,B} {11,B} {29,S} -13 C u1 p0 c0 {6,S} {31,S} {32,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {13,S} -32 H u0 p0 c0 {13,S} - -A8yl(66) -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} -3 C u0 p0 c0 {2,S} {5,S} {21,S} {22,S} -4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {3,S} {6,S} {23,S} {24,S} -6 C u0 p0 c0 {5,S} {8,S} {27,S} {28,S} -7 C u0 p0 c0 {4,S} {14,S} {25,S} {26,S} -8 C u0 p0 c0 {6,S} {9,B} {10,B} -9 C u0 p0 c0 {8,B} {11,B} {29,S} -10 C u0 p0 c0 {8,B} {13,B} {33,S} -11 C u0 p0 c0 {9,B} {12,B} {30,S} -12 C u0 p0 c0 {11,B} {13,B} {31,S} -13 C u0 p0 c0 {10,B} {12,B} {32,S} -14 C u1 p0 c0 {7,S} {34,S} {35,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {2,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {12,S} -32 H u0 p0 c0 {13,S} -33 H u0 p0 c0 {10,S} -34 H u0 p0 c0 {14,S} -35 H u0 p0 c0 {14,S} - -A9yl(67) -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} -3 C u0 p0 c0 {2,S} {4,S} {22,S} {23,S} -4 C u0 p0 c0 {3,S} {6,S} {24,S} {25,S} -5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {7,S} {26,S} {27,S} -7 C u0 p0 c0 {6,S} {9,S} {30,S} {31,S} -8 C u0 p0 c0 {5,S} {15,S} {28,S} {29,S} -9 C u0 p0 c0 {7,S} {10,B} {11,B} -10 C u0 p0 c0 {9,B} {12,B} {32,S} -11 C u0 p0 c0 {9,B} {14,B} {36,S} -12 C u0 p0 c0 {10,B} {13,B} {33,S} -13 C u0 p0 c0 {12,B} {14,B} {34,S} -14 C u0 p0 c0 {11,B} {13,B} {35,S} -15 C u1 p0 c0 {8,S} {37,S} {38,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {2,S} -21 H u0 p0 c0 {2,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {3,S} -24 H u0 p0 c0 {4,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {8,S} -29 H u0 p0 c0 {8,S} -30 H u0 p0 c0 {7,S} -31 H u0 p0 c0 {7,S} -32 H u0 p0 c0 {10,S} -33 H u0 p0 c0 {12,S} -34 H u0 p0 c0 {13,S} -35 H u0 p0 c0 {14,S} -36 H u0 p0 c0 {11,S} -37 H u0 p0 c0 {15,S} -38 H u0 p0 c0 {15,S} - -A10yl(68) -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -2 C u0 p0 c0 {1,S} {3,S} {21,S} {22,S} -3 C u0 p0 c0 {2,S} {4,S} {23,S} {24,S} -4 C u0 p0 c0 {3,S} {5,S} {25,S} {26,S} -5 C u0 p0 c0 {4,S} {7,S} {27,S} {28,S} -6 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {8,S} {29,S} {30,S} -8 C u0 p0 c0 {7,S} {10,S} {33,S} {34,S} -9 C u0 p0 c0 {6,S} {16,S} {31,S} {32,S} -10 C u0 p0 c0 {8,S} {11,B} {12,B} -11 C u0 p0 c0 {10,B} {13,B} {35,S} -12 C u0 p0 c0 {10,B} {15,B} {39,S} -13 C u0 p0 c0 {11,B} {14,B} {36,S} -14 C u0 p0 c0 {13,B} {15,B} {37,S} -15 C u0 p0 c0 {12,B} {14,B} {38,S} -16 C u1 p0 c0 {9,S} {40,S} {41,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {1,S} -21 H u0 p0 c0 {2,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {3,S} -24 H u0 p0 c0 {3,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {4,S} -27 H u0 p0 c0 {5,S} -28 H u0 p0 c0 {5,S} -29 H u0 p0 c0 {7,S} -30 H u0 p0 c0 {7,S} -31 H u0 p0 c0 {9,S} -32 H u0 p0 c0 {9,S} -33 H u0 p0 c0 {8,S} -34 H u0 p0 c0 {8,S} -35 H u0 p0 c0 {11,S} -36 H u0 p0 c0 {13,S} -37 H u0 p0 c0 {14,S} -38 H u0 p0 c0 {15,S} -39 H u0 p0 c0 {12,S} -40 H u0 p0 c0 {16,S} -41 H u0 p0 c0 {16,S} - -A3ene(69) -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 C u0 p0 c0 {1,S} {9,D} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 C u0 p0 c0 {3,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -A4ene(70) -1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 C u0 p0 c0 {2,S} {10,D} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 C u0 p0 c0 {4,D} {21,S} {22,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {10,S} - -A5ene(71) -1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {6,B} {7,B} -5 C u0 p0 c0 {3,S} {11,D} {18,S} -6 C u0 p0 c0 {4,B} {8,B} {19,S} -7 C u0 p0 c0 {4,B} {10,B} {23,S} -8 C u0 p0 c0 {6,B} {9,B} {20,S} -9 C u0 p0 c0 {8,B} {10,B} {21,S} -10 C u0 p0 c0 {7,B} {9,B} {22,S} -11 C u0 p0 c0 {5,D} {24,S} {25,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {11,S} - -A6ene(72) -1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -5 C u0 p0 c0 {3,S} {7,B} {8,B} -6 C u0 p0 c0 {4,S} {12,D} {21,S} -7 C u0 p0 c0 {5,B} {9,B} {22,S} -8 C u0 p0 c0 {5,B} {11,B} {26,S} -9 C u0 p0 c0 {7,B} {10,B} {23,S} -10 C u0 p0 c0 {9,B} {11,B} {24,S} -11 C u0 p0 c0 {8,B} {10,B} {25,S} -12 C u0 p0 c0 {6,D} {27,S} {28,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {12,S} -28 H u0 p0 c0 {12,S} - -A7ene(73) -1 C u0 p0 c0 {2,S} {3,S} {16,S} {17,S} -2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} -4 C u0 p0 c0 {3,S} {6,S} {22,S} {23,S} -5 C u0 p0 c0 {2,S} {7,S} {20,S} {21,S} -6 C u0 p0 c0 {4,S} {8,B} {9,B} -7 C u0 p0 c0 {5,S} {13,D} {24,S} -8 C u0 p0 c0 {6,B} {10,B} {25,S} -9 C u0 p0 c0 {6,B} {12,B} {29,S} -10 C u0 p0 c0 {8,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {9,B} {11,B} {28,S} -13 C u0 p0 c0 {7,D} {30,S} {31,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {13,S} -31 H u0 p0 c0 {13,S} - -A8ene(74) -1 C u0 p0 c0 {2,S} {3,S} {17,S} {18,S} -2 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} -3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,S} {21,S} {22,S} -5 C u0 p0 c0 {4,S} {7,S} {25,S} {26,S} -6 C u0 p0 c0 {3,S} {8,S} {23,S} {24,S} -7 C u0 p0 c0 {5,S} {9,B} {10,B} -8 C u0 p0 c0 {6,S} {14,D} {27,S} -9 C u0 p0 c0 {7,B} {11,B} {28,S} -10 C u0 p0 c0 {7,B} {13,B} {32,S} -11 C u0 p0 c0 {9,B} {12,B} {29,S} -12 C u0 p0 c0 {11,B} {13,B} {30,S} -13 C u0 p0 c0 {10,B} {12,B} {31,S} -14 C u0 p0 c0 {8,D} {33,S} {34,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {1,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {2,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {12,S} -31 H u0 p0 c0 {13,S} -32 H u0 p0 c0 {10,S} -33 H u0 p0 c0 {14,S} -34 H u0 p0 c0 {14,S} - -A9ene(75) -1 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} -2 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} -3 C u0 p0 c0 {2,S} {5,S} {22,S} {23,S} -4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -5 C u0 p0 c0 {3,S} {6,S} {24,S} {25,S} -6 C u0 p0 c0 {5,S} {8,S} {28,S} {29,S} -7 C u0 p0 c0 {4,S} {9,S} {26,S} {27,S} -8 C u0 p0 c0 {6,S} {10,B} {11,B} -9 C u0 p0 c0 {7,S} {15,D} {30,S} -10 C u0 p0 c0 {8,B} {12,B} {31,S} -11 C u0 p0 c0 {8,B} {14,B} {35,S} -12 C u0 p0 c0 {10,B} {13,B} {32,S} -13 C u0 p0 c0 {12,B} {14,B} {33,S} -14 C u0 p0 c0 {11,B} {13,B} {34,S} -15 C u0 p0 c0 {9,D} {36,S} {37,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {1,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {2,S} -21 H u0 p0 c0 {2,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {3,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {6,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {10,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {13,S} -34 H u0 p0 c0 {14,S} -35 H u0 p0 c0 {11,S} -36 H u0 p0 c0 {15,S} -37 H u0 p0 c0 {15,S} - -A10ene(76) -1 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -2 C u0 p0 c0 {1,S} {3,S} {21,S} {22,S} -3 C u0 p0 c0 {2,S} {4,S} {23,S} {24,S} -4 C u0 p0 c0 {3,S} {6,S} {25,S} {26,S} -5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {27,S} {28,S} -7 C u0 p0 c0 {6,S} {9,S} {31,S} {32,S} -8 C u0 p0 c0 {5,S} {10,S} {29,S} {30,S} -9 C u0 p0 c0 {7,S} {11,B} {12,B} -10 C u0 p0 c0 {8,S} {16,D} {33,S} -11 C u0 p0 c0 {9,B} {13,B} {34,S} -12 C u0 p0 c0 {9,B} {15,B} {38,S} -13 C u0 p0 c0 {11,B} {14,B} {35,S} -14 C u0 p0 c0 {13,B} {15,B} {36,S} -15 C u0 p0 c0 {12,B} {14,B} {37,S} -16 C u0 p0 c0 {10,D} {39,S} {40,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {1,S} -20 H u0 p0 c0 {1,S} -21 H u0 p0 c0 {2,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {3,S} -24 H u0 p0 c0 {3,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {4,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {8,S} -30 H u0 p0 c0 {8,S} -31 H u0 p0 c0 {7,S} -32 H u0 p0 c0 {7,S} -33 H u0 p0 c0 {10,S} -34 H u0 p0 c0 {11,S} -35 H u0 p0 c0 {13,S} -36 H u0 p0 c0 {14,S} -37 H u0 p0 c0 {15,S} -38 H u0 p0 c0 {12,S} -39 H u0 p0 c0 {16,S} -40 H u0 p0 c0 {16,S} - -C17H27(78) -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {20,S} {21,S} -2 C u0 p0 c0 {1,S} {3,S} {22,S} {23,S} -3 C u0 p0 c0 {2,S} {4,S} {24,S} {25,S} -4 C u0 p0 c0 {3,S} {5,S} {26,S} {27,S} -5 C u0 p0 c0 {4,S} {6,S} {28,S} {29,S} -6 C u0 p0 c0 {5,S} {8,S} {30,S} {31,S} -7 C u0 p0 c0 {1,S} {9,S} {18,S} {19,S} -8 C u0 p0 c0 {6,S} {10,S} {32,S} {33,S} -9 C u0 p0 c0 {7,S} {11,S} {34,S} {35,S} -10 C u0 p0 c0 {8,S} {17,S} {36,S} {37,S} -11 C u0 p0 c0 {9,S} {12,B} {13,B} -12 C u0 p0 c0 {11,B} {14,B} {38,S} -13 C u0 p0 c0 {11,B} {16,B} {40,S} -14 C u0 p0 c0 {12,B} {15,B} {39,S} -15 C u0 p0 c0 {14,B} {16,B} {41,S} -16 C u0 p0 c0 {13,B} {15,B} {42,S} -17 C u1 p0 c0 {10,S} {43,S} {44,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {1,S} -21 H u0 p0 c0 {1,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {3,S} -25 H u0 p0 c0 {3,S} -26 H u0 p0 c0 {4,S} -27 H u0 p0 c0 {4,S} -28 H u0 p0 c0 {5,S} -29 H u0 p0 c0 {5,S} -30 H u0 p0 c0 {6,S} -31 H u0 p0 c0 {6,S} -32 H u0 p0 c0 {8,S} -33 H u0 p0 c0 {8,S} -34 H u0 p0 c0 {9,S} -35 H u0 p0 c0 {9,S} -36 H u0 p0 c0 {10,S} -37 H u0 p0 c0 {10,S} -38 H u0 p0 c0 {12,S} -39 H u0 p0 c0 {14,S} -40 H u0 p0 c0 {13,S} -41 H u0 p0 c0 {15,S} -42 H u0 p0 c0 {16,S} -43 H u0 p0 c0 {17,S} -44 H u0 p0 c0 {17,S} - +Ar +1 Ar u0 p4 c0 + +He +1 He u0 p1 c0 + +Ne +1 Ne u0 p4 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +PDD(1) +1 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} +7 C u0 p0 c0 {6,S} {8,S} {33,S} {34,S} +8 C u0 p0 c0 {7,S} {9,S} {35,S} {36,S} +9 C u0 p0 c0 {8,S} {11,S} {37,S} {38,S} +10 C u0 p0 c0 {1,S} {12,S} {19,S} {20,S} +11 C u0 p0 c0 {9,S} {13,S} {39,S} {40,S} +12 C u0 p0 c0 {10,S} {41,S} {42,S} {43,S} +13 C u0 p0 c0 {11,S} {14,B} {15,B} +14 C u0 p0 c0 {13,B} {16,B} {44,S} +15 C u0 p0 c0 {13,B} {18,B} {48,S} +16 C u0 p0 c0 {14,B} {17,B} {45,S} +17 C u0 p0 c0 {16,B} {18,B} {46,S} +18 C u0 p0 c0 {15,B} {17,B} {47,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {8,S} +36 H u0 p0 c0 {8,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {9,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {12,S} +42 H u0 p0 c0 {12,S} +43 H u0 p0 c0 {12,S} +44 H u0 p0 c0 {14,S} +45 H u0 p0 c0 {16,S} +46 H u0 p0 c0 {17,S} +47 H u0 p0 c0 {18,S} +48 H u0 p0 c0 {15,S} + +TOLUENE(2) +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +STYRENE(3) +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +ETHBENZ(4) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} + +BENZ3(5) +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} + +BENZ4(6) +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} + +BENZ5(7) +1 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} + +BENZ6(8) +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {5,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} + +BENZ7(9) +1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +2 C u0 p0 c0 {1,S} {3,S} {18,S} {19,S} +3 C u0 p0 c0 {2,S} {4,S} {20,S} {21,S} +4 C u0 p0 c0 {3,S} {6,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {8,S} {24,S} {25,S} +7 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} +8 C u0 p0 c0 {6,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {13,B} {33,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} + +BENZ8(10) +1 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {4,S} {21,S} {22,S} +4 C u0 p0 c0 {3,S} {5,S} {23,S} {24,S} +5 C u0 p0 c0 {4,S} {7,S} {25,S} {26,S} +6 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {9,S} {27,S} {28,S} +8 C u0 p0 c0 {6,S} {29,S} {30,S} {31,S} +9 C u0 p0 c0 {7,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {32,S} +11 C u0 p0 c0 {9,B} {14,B} {36,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {11,B} {13,B} {35,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {11,S} + +BENZ9(11) +1 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +2 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} +3 C u0 p0 c0 {2,S} {4,S} {22,S} {23,S} +4 C u0 p0 c0 {3,S} {5,S} {24,S} {25,S} +5 C u0 p0 c0 {4,S} {6,S} {26,S} {27,S} +6 C u0 p0 c0 {5,S} {8,S} {28,S} {29,S} +7 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +8 C u0 p0 c0 {6,S} {10,S} {30,S} {31,S} +9 C u0 p0 c0 {7,S} {32,S} {33,S} {34,S} +10 C u0 p0 c0 {8,S} {11,B} {12,B} +11 C u0 p0 c0 {10,B} {13,B} {35,S} +12 C u0 p0 c0 {10,B} {15,B} {39,S} +13 C u0 p0 c0 {11,B} {14,B} {36,S} +14 C u0 p0 c0 {13,B} {15,B} {37,S} +15 C u0 p0 c0 {12,B} {14,B} {38,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {13,S} +37 H u0 p0 c0 {14,S} +38 H u0 p0 c0 {15,S} +39 H u0 p0 c0 {12,S} + +BENZ10(12) +1 C u0 p0 c0 {2,S} {8,S} {19,S} {20,S} +2 C u0 p0 c0 {1,S} {3,S} {21,S} {22,S} +3 C u0 p0 c0 {2,S} {4,S} {23,S} {24,S} +4 C u0 p0 c0 {3,S} {5,S} {25,S} {26,S} +5 C u0 p0 c0 {4,S} {6,S} {27,S} {28,S} +6 C u0 p0 c0 {5,S} {7,S} {29,S} {30,S} +7 C u0 p0 c0 {6,S} {9,S} {31,S} {32,S} +8 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +9 C u0 p0 c0 {7,S} {11,S} {33,S} {34,S} +10 C u0 p0 c0 {8,S} {35,S} {36,S} {37,S} +11 C u0 p0 c0 {9,S} {12,B} {13,B} +12 C u0 p0 c0 {11,B} {14,B} {38,S} +13 C u0 p0 c0 {11,B} {16,B} {42,S} +14 C u0 p0 c0 {12,B} {15,B} {39,S} +15 C u0 p0 c0 {14,B} {16,B} {40,S} +16 C u0 p0 c0 {13,B} {15,B} {41,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {7,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {14,S} +40 H u0 p0 c0 {15,S} +41 H u0 p0 c0 {16,S} +42 H u0 p0 c0 {13,S} + +BENZ11(13) +1 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} +2 C u0 p0 c0 {1,S} {3,S} {22,S} {23,S} +3 C u0 p0 c0 {2,S} {4,S} {24,S} {25,S} +4 C u0 p0 c0 {3,S} {5,S} {26,S} {27,S} +5 C u0 p0 c0 {4,S} {6,S} {28,S} {29,S} +6 C u0 p0 c0 {5,S} {7,S} {30,S} {31,S} +7 C u0 p0 c0 {6,S} {8,S} {32,S} {33,S} +8 C u0 p0 c0 {7,S} {10,S} {34,S} {35,S} +9 C u0 p0 c0 {1,S} {11,S} {18,S} {19,S} +10 C u0 p0 c0 {8,S} {12,S} {36,S} {37,S} +11 C u0 p0 c0 {9,S} {38,S} {39,S} {40,S} +12 C u0 p0 c0 {10,S} {13,B} {14,B} +13 C u0 p0 c0 {12,B} {15,B} {41,S} +14 C u0 p0 c0 {12,B} {17,B} {45,S} +15 C u0 p0 c0 {13,B} {16,B} {42,S} +16 C u0 p0 c0 {15,B} {17,B} {43,S} +17 C u0 p0 c0 {14,B} {16,B} {44,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {7,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {8,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {13,S} +42 H u0 p0 c0 {15,S} +43 H u0 p0 c0 {16,S} +44 H u0 p0 c0 {17,S} +45 H u0 p0 c0 {14,S} + +RAD1(14) +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} +7 C u0 p0 c0 {6,S} {8,S} {33,S} {34,S} +8 C u0 p0 c0 {7,S} {10,S} {35,S} {36,S} +9 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +10 C u0 p0 c0 {8,S} {13,S} {37,S} {38,S} +11 C u0 p0 c0 {9,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {13,S} {14,B} {15,B} +13 C u1 p0 c0 {10,S} {12,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {8,S} +36 H u0 p0 c0 {8,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD2(15) +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} +7 C u0 p0 c0 {6,S} {9,S} {33,S} {34,S} +8 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {13,S} {35,S} {36,S} +10 C u0 p0 c0 {12,S} {13,S} {37,S} {38,S} +11 C u0 p0 c0 {8,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {10,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD3(16) +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {13,S} {33,S} {34,S} +9 C u0 p0 c0 {10,S} {12,S} {37,S} {38,S} +10 C u0 p0 c0 {9,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {9,S} {14,B} {15,B} +13 C u1 p0 c0 {8,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {9,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD4(17) +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {9,S} {29,S} {30,S} +6 C u0 p0 c0 {8,S} {10,S} {31,S} {32,S} +7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {5,S} {13,S} {33,S} {34,S} +10 C u0 p0 c0 {6,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD5(18) +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {9,S} {27,S} {28,S} +5 C u0 p0 c0 {6,S} {10,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} +10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD6(19) +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {4,S} {23,S} {24,S} +3 C u0 p0 c0 {5,S} {6,S} {29,S} {30,S} +4 C u0 p0 c0 {2,S} {9,S} {25,S} {26,S} +5 C u0 p0 c0 {3,S} {10,S} {27,S} {28,S} +6 C u0 p0 c0 {3,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} +10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {3,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD7(20) +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {21,S} {22,S} +2 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +3 C u0 p0 c0 {2,S} {6,S} {29,S} {30,S} +4 C u0 p0 c0 {1,S} {9,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {10,S} {25,S} {26,S} +6 C u0 p0 c0 {3,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} +10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {2,S} +28 H u0 p0 c0 {2,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {3,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD8(21) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {25,S} {26,S} +2 C u0 p0 c0 {1,S} {3,S} {27,S} {28,S} +3 C u0 p0 c0 {2,S} {6,S} {29,S} {30,S} +4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {10,S} {23,S} {24,S} +6 C u0 p0 c0 {3,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {4,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {4,S} {13,S} {33,S} {34,S} +10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {1,S} +26 H u0 p0 c0 {1,S} +27 H u0 p0 c0 {2,S} +28 H u0 p0 c0 {2,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {3,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD9(22) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {23,S} {24,S} +2 C u0 p0 c0 {1,S} {3,S} {25,S} {26,S} +3 C u0 p0 c0 {2,S} {4,S} {27,S} {28,S} +4 C u0 p0 c0 {3,S} {6,S} {29,S} {30,S} +5 C u0 p0 c0 {1,S} {10,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {9,S} {11,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {7,S} {13,S} {33,S} {34,S} +10 C u0 p0 c0 {5,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {7,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {1,S} +24 H u0 p0 c0 {1,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {2,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD10(23) +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {7,S} {29,S} {30,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} +8 C u0 p0 c0 {7,S} {12,S} {37,S} {38,S} +9 C u0 p0 c0 {6,S} {13,S} {35,S} {36,S} +10 C u0 p0 c0 {11,S} {13,S} {33,S} {34,S} +11 C u0 p0 c0 {10,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {8,S} {14,B} {15,B} +13 C u1 p0 c0 {9,S} {10,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {7,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {8,S} +38 H u0 p0 c0 {8,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD11(24) +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {8,S} {31,S} {32,S} +7 C u0 p0 c0 {1,S} {10,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {9,S} {33,S} {34,S} +9 C u0 p0 c0 {8,S} {12,S} {37,S} {38,S} +10 C u0 p0 c0 {7,S} {13,S} {35,S} {36,S} +11 C u0 p0 c0 {13,S} {39,S} {40,S} {41,S} +12 C u0 p0 c0 {9,S} {14,B} {15,B} +13 C u1 p0 c0 {10,S} {11,S} {42,S} +14 C u0 p0 c0 {12,B} {16,B} {43,S} +15 C u0 p0 c0 {12,B} {18,B} {47,S} +16 C u0 p0 c0 {14,B} {17,B} {44,S} +17 C u0 p0 c0 {16,B} {18,B} {45,S} +18 C u0 p0 c0 {15,B} {17,B} {46,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {9,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {17,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {15,S} + +RAD12(25) +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} +7 C u0 p0 c0 {6,S} {9,S} {33,S} {34,S} +8 C u0 p0 c0 {1,S} {11,S} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {10,S} {35,S} {36,S} +10 C u0 p0 c0 {9,S} {12,S} {39,S} {40,S} +11 C u0 p0 c0 {8,S} {18,S} {37,S} {38,S} +12 C u0 p0 c0 {10,S} {13,B} {14,B} +13 C u0 p0 c0 {12,B} {15,B} {41,S} +14 C u0 p0 c0 {12,B} {17,B} {45,S} +15 C u0 p0 c0 {13,B} {16,B} {42,S} +16 C u0 p0 c0 {15,B} {17,B} {43,S} +17 C u0 p0 c0 {14,B} {16,B} {44,S} +18 C u1 p0 c0 {11,S} {46,S} {47,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {10,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {13,S} +42 H u0 p0 c0 {15,S} +43 H u0 p0 c0 {16,S} +44 H u0 p0 c0 {17,S} +45 H u0 p0 c0 {14,S} +46 H u0 p0 c0 {18,S} +47 H u0 p0 c0 {18,S} + +C1(26) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2(27) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3(28) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4(29) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5(30) +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6(31) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7(32) +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8(33) +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9(34) +1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} + +C10(35) +1 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +5 C u0 p0 c0 {4,S} {6,S} {21,S} {22,S} +6 C u0 p0 c0 {5,S} {8,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {10,S} {25,S} {26,S} +9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} + +C11(36) +1 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} +6 C u0 p0 c0 {5,S} {7,S} {24,S} {25,S} +7 C u0 p0 c0 {6,S} {9,S} {26,S} {27,S} +8 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {11,S} {28,S} {29,S} +10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} +11 C u0 p0 c0 {9,S} {33,S} {34,S} {35,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {11,S} + +C2ene(37) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3ene(38) +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4ene(39) +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5ene(40) +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6ene(41) +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C7ene(42) +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C8ene(43) +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {5,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C9ene(44) +1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {6,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C10ene(45) +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +5 C u0 p0 c0 {4,S} {7,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {9,S} {23,S} {24,S} +8 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {7,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} + +C11ene(46) +1 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} +6 C u0 p0 c0 {5,S} {8,S} {24,S} {25,S} +7 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {10,S} {26,S} {27,S} +9 C u0 p0 c0 {7,S} {28,S} {29,S} {30,S} +10 C u0 p0 c0 {8,S} {11,D} {31,S} +11 C u0 p0 c0 {10,D} {32,S} {33,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} + +METHYL(47) +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +ETHYL(48) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +PROPYL(49) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +BUTYL(50) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +PENTYL(51) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +HEXYL(52) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +HEPTYL(53) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +OCTYL(54) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u1 p0 c0 {6,S} {24,S} {25,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +NONYL(55) +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u1 p0 c0 {7,S} {27,S} {28,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} + +DECYL(56) +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +5 C u0 p0 c0 {4,S} {6,S} {21,S} {22,S} +6 C u0 p0 c0 {5,S} {8,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {10,S} {25,S} {26,S} +9 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +10 C u1 p0 c0 {8,S} {30,S} {31,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} + +UDECYL(57) +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} +6 C u0 p0 c0 {5,S} {7,S} {24,S} {25,S} +7 C u0 p0 c0 {6,S} {9,S} {26,S} {27,S} +8 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +9 C u0 p0 c0 {7,S} {11,S} {28,S} {29,S} +10 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} +11 C u1 p0 c0 {9,S} {33,S} {34,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {11,S} + +BENZYL(58) +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +EBZYL(59) +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u1 p0 c0 {1,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +EBZYL2(60) +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} + +A3yl(61) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +A4yl(62) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u1 p0 c0 {3,S} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +A5yl(63) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {11,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 C u1 p0 c0 {4,S} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +A6yl(64) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {6,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {12,S} {19,S} {20,S} +6 C u0 p0 c0 {4,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u1 p0 c0 {5,S} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +A7yl(65) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {16,S} {17,S} +2 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {7,S} {24,S} {25,S} +6 C u0 p0 c0 {3,S} {13,S} {22,S} {23,S} +7 C u0 p0 c0 {5,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u1 p0 c0 {6,S} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +A8yl(66) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {5,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {6,S} {23,S} {24,S} +6 C u0 p0 c0 {5,S} {8,S} {27,S} {28,S} +7 C u0 p0 c0 {4,S} {14,S} {25,S} {26,S} +8 C u0 p0 c0 {6,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {13,B} {33,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 C u1 p0 c0 {7,S} {34,S} {35,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +A9yl(67) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +2 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} +3 C u0 p0 c0 {2,S} {4,S} {22,S} {23,S} +4 C u0 p0 c0 {3,S} {6,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {7,S} {26,S} {27,S} +7 C u0 p0 c0 {6,S} {9,S} {30,S} {31,S} +8 C u0 p0 c0 {5,S} {15,S} {28,S} {29,S} +9 C u0 p0 c0 {7,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {32,S} +11 C u0 p0 c0 {9,B} {14,B} {36,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {11,B} {13,B} {35,S} +15 C u1 p0 c0 {8,S} {37,S} {38,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {15,S} + +A10yl(68) +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +2 C u0 p0 c0 {1,S} {3,S} {21,S} {22,S} +3 C u0 p0 c0 {2,S} {4,S} {23,S} {24,S} +4 C u0 p0 c0 {3,S} {5,S} {25,S} {26,S} +5 C u0 p0 c0 {4,S} {7,S} {27,S} {28,S} +6 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,S} {29,S} {30,S} +8 C u0 p0 c0 {7,S} {10,S} {33,S} {34,S} +9 C u0 p0 c0 {6,S} {16,S} {31,S} {32,S} +10 C u0 p0 c0 {8,S} {11,B} {12,B} +11 C u0 p0 c0 {10,B} {13,B} {35,S} +12 C u0 p0 c0 {10,B} {15,B} {39,S} +13 C u0 p0 c0 {11,B} {14,B} {36,S} +14 C u0 p0 c0 {13,B} {15,B} {37,S} +15 C u0 p0 c0 {12,B} {14,B} {38,S} +16 C u1 p0 c0 {9,S} {40,S} {41,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {13,S} +37 H u0 p0 c0 {14,S} +38 H u0 p0 c0 {15,S} +39 H u0 p0 c0 {12,S} +40 H u0 p0 c0 {16,S} +41 H u0 p0 c0 {16,S} + +A3ene(69) +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +A4ene(70) +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {10,D} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 C u0 p0 c0 {4,D} {21,S} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +A5ene(71) +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {3,S} {11,D} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +A6ene(72) +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {12,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +A7ene(73) +1 C u0 p0 c0 {2,S} {3,S} {16,S} {17,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {6,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {7,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {13,D} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +A8ene(74) +1 C u0 p0 c0 {2,S} {3,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {21,S} {22,S} +5 C u0 p0 c0 {4,S} {7,S} {25,S} {26,S} +6 C u0 p0 c0 {3,S} {8,S} {23,S} {24,S} +7 C u0 p0 c0 {5,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {14,D} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {32,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} + +A9ene(75) +1 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +2 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} +3 C u0 p0 c0 {2,S} {5,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,S} {24,S} {25,S} +6 C u0 p0 c0 {5,S} {8,S} {28,S} {29,S} +7 C u0 p0 c0 {4,S} {9,S} {26,S} {27,S} +8 C u0 p0 c0 {6,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {15,D} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {31,S} +11 C u0 p0 c0 {8,B} {14,B} {35,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {12,B} {14,B} {33,S} +14 C u0 p0 c0 {11,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {36,S} {37,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} + +A10ene(76) +1 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +2 C u0 p0 c0 {1,S} {3,S} {21,S} {22,S} +3 C u0 p0 c0 {2,S} {4,S} {23,S} {24,S} +4 C u0 p0 c0 {3,S} {6,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {27,S} {28,S} +7 C u0 p0 c0 {6,S} {9,S} {31,S} {32,S} +8 C u0 p0 c0 {5,S} {10,S} {29,S} {30,S} +9 C u0 p0 c0 {7,S} {11,B} {12,B} +10 C u0 p0 c0 {8,S} {16,D} {33,S} +11 C u0 p0 c0 {9,B} {13,B} {34,S} +12 C u0 p0 c0 {9,B} {15,B} {38,S} +13 C u0 p0 c0 {11,B} {14,B} {35,S} +14 C u0 p0 c0 {13,B} {15,B} {36,S} +15 C u0 p0 c0 {12,B} {14,B} {37,S} +16 C u0 p0 c0 {10,D} {39,S} {40,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {7,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {16,S} +40 H u0 p0 c0 {16,S} + +C18H31(86) +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {21,S} {22,S} +2 C u0 p0 c0 {1,S} {3,S} {23,S} {24,S} +3 C u0 p0 c0 {2,S} {4,S} {25,S} {26,S} +4 C u0 p0 c0 {3,S} {5,S} {27,S} {28,S} +5 C u0 p0 c0 {4,S} {6,S} {29,S} {30,S} +6 C u0 p0 c0 {5,S} {7,S} {31,S} {32,S} +7 C u0 p0 c0 {6,S} {8,S} {33,S} {34,S} +8 C u0 p0 c0 {7,S} {9,S} {35,S} {36,S} +9 C u0 p0 c0 {8,S} {11,S} {37,S} {38,S} +10 C u0 p0 c0 {1,S} {13,S} {19,S} {20,S} +11 C u0 p0 c0 {9,S} {14,S} {39,S} {40,S} +12 C u0 p0 c0 {15,S} {16,S} {41,S} {42,S} +13 C u0 p0 c0 {10,S} {43,S} {44,S} {45,S} +14 C u0 p0 c0 {11,S} {15,S} {17,D} +15 C u1 p0 c0 {12,S} {14,S} {46,S} +16 C u0 p0 c0 {12,S} {18,D} {47,S} +17 C u0 p0 c0 {14,D} {18,S} {49,S} +18 C u0 p0 c0 {16,D} {17,S} {48,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {8,S} +36 H u0 p0 c0 {8,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {9,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {12,S} +42 H u0 p0 c0 {12,S} +43 H u0 p0 c0 {13,S} +44 H u0 p0 c0 {13,S} +45 H u0 p0 c0 {13,S} +46 H u0 p0 c0 {15,S} +47 H u0 p0 c0 {16,S} +48 H u0 p0 c0 {18,S} +49 H u0 p0 c0 {17,S} + +S(334) +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {7,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +7 C u0 p0 c0 {5,S} {9,S} {24,S} {25,S} +8 C u0 p0 c0 {6,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {7,S} {10,D} {29,S} +10 C u0 p0 c0 {9,D} {11,S} {30,S} +11 C u1 p0 c0 {10,S} {31,S} {32,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} + +S(1328) +1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {5,S} {20,S} {21,S} +5 C u0 p0 c0 {4,S} {7,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +7 C u0 p0 c0 {5,S} {10,S} {24,S} {25,S} +8 C u0 p0 c0 {6,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {11,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {7,S} {11,D} {32,S} +11 C u0 p0 c0 {9,S} {10,D} {33,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} + +S(1529) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {6,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {9,S} {22,S} {23,S} +7 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} +9 C u1 p0 c0 {6,S} {11,S} {30,S} +10 C u0 p0 c0 {8,S} {11,D} {31,S} +11 C u0 p0 c0 {9,S} {10,D} {32,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} + +S(1554) +1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {18,S} {19,S} +4 C u0 p0 c0 {3,S} {6,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {10,S} {22,S} {23,S} +7 C u0 p0 c0 {9,S} {11,S} {24,S} {25,S} +8 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {7,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {6,S} {11,D} {32,S} +11 C u0 p0 c0 {7,S} {10,D} {33,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} + +S(1595) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {9,S} {21,S} {22,S} +6 C u0 p0 c0 {8,S} {10,S} {20,S} {23,S} +7 C u0 p0 c0 {4,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +9 C u1 p0 c0 {5,S} {11,S} {30,S} +10 C u0 p0 c0 {6,S} {11,D} {31,S} +11 C u0 p0 c0 {9,S} {10,D} {32,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} + +S(1622) +1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {9,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {10,S} {22,S} {23,S} +7 C u0 p0 c0 {5,S} {11,S} {24,S} {25,S} +8 C u0 p0 c0 {4,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {5,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {6,S} {11,D} {32,S} +11 C u0 p0 c0 {7,S} {10,D} {33,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} + +S(1663) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {8,S} {12,S} {19,S} +5 C u0 p0 c0 {2,S} {9,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {10,S} {20,S} {23,S} +7 C u0 p0 c0 {3,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {4,S} {27,S} {28,S} {29,S} +9 C u1 p0 c0 {5,S} {11,S} {30,S} +10 C u0 p0 c0 {6,S} {11,D} {31,S} +11 C u0 p0 c0 {9,S} {10,D} {32,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} + +S(1690) +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {9,S} {12,S} {19,S} +6 C u0 p0 c0 {2,S} {10,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {11,S} {24,S} {25,S} +8 C u0 p0 c0 {4,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {5,S} {29,S} {30,S} {31,S} +10 C u0 p0 c0 {6,S} {11,D} {32,S} +11 C u0 p0 c0 {7,S} {10,D} {33,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} + +S(1731) +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +2 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {8,S} {12,S} {17,S} +5 C u0 p0 c0 {1,S} {9,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {10,S} {20,S} {23,S} +7 C u0 p0 c0 {3,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {4,S} {27,S} {28,S} {29,S} +9 C u1 p0 c0 {5,S} {11,S} {30,S} +10 C u0 p0 c0 {6,S} {11,D} {31,S} +11 C u0 p0 c0 {9,S} {10,D} {32,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} + +S(323) +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {8,S} {21,S} {22,S} +7 C u0 p0 c0 {5,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {6,S} {9,D} {26,S} +9 C u0 p0 c0 {8,D} {10,S} {27,S} +10 C u1 p0 c0 {9,S} {28,S} {29,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +S(353) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {10,D} {16,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {22,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {4,D} {11,S} {17,S} +11 C u1 p0 c0 {10,S} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C9H17(313) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {5,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u1 p0 c0 {8,S} {25,S} {26,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C5H9(283) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C7H13(296) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H11(289) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C8H15(304) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +S(362) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {3,S} {11,D} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {10,B} {25,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {5,D} {12,S} {20,S} +12 C u1 p0 c0 {11,S} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +S(372) +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {12,D} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {28,S} +9 C u0 p0 c0 {7,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {8,B} {10,B} {27,S} +12 C u0 p0 c0 {6,D} {13,S} {23,S} +13 C u1 p0 c0 {12,S} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +S(345) +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + diff --git a/ipython/findParameterSourcesAndAssignUncertainies.ipynb b/ipython/findParameterSourcesAndAssignUncertainies.ipynb index cfcbcfac20..f06715bbe6 100644 --- a/ipython/findParameterSourcesAndAssignUncertainies.ipynb +++ b/ipython/findParameterSourcesAndAssignUncertainies.ipynb @@ -1,55 +1,51 @@ { "cells": [ { - "cell_type": "markdown", + "cell_type": "code", + "execution_count": null, "metadata": {}, + "outputs": [], "source": [ - "This script aims to extract model sources in a clear and informative format. The script first shows what all the kinetic and thermo sources are in a model. Then it goes through each reaction and species to show their source and what the assigned uncertainties are. This can be used with any RMG-generated CHEMKIN file that is annotated." + "import copy\n", + "\n", + "import numpy\n", + "from IPython.display import display\n", + "\n", + "from rmgpy.tools.uncertainty import Uncertainty, ThermoParameterUncertainty, KineticParameterUncertainty" ] }, { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], + "cell_type": "markdown", + "metadata": {}, "source": [ - "from rmgpy.tools.uncertainty import Uncertainty, ThermoParameterUncertainty, KineticParameterUncertainty\n", - "from IPython.display import display\n", - "import copy\n", - "import numpy" + "# Parameter Uncertainty Assignment\n", + "\n", + "This script aims to extract model sources in a clear and informative format. The script first shows what all the kinetic and thermo sources are in a model. Then it goes through each reaction and species to show their source and what the assigned uncertainties are. This can be used with any RMG-generated CHEMKIN file that is annotated." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ - "chemFile = 'data/parseSource/chem_annotated.inp'\n", - "dictFile = 'data/parseSource/species_dictionary.txt'" + "chemFile = './data/parseSource/chem_annotated.inp'\n", + "dictFile = './data/parseSource/species_dictionary.txt'" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ - "uncertainty = Uncertainty(outputDirectory='testUncertainty')" + "uncertainty = Uncertainty(outputDirectory='./temp/uncertainty')" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "uncertainty.loadModel(chemFile, dictFile)" @@ -58,20 +54,22 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "uncertainty.loadDatabase()" + "# NOTE: You must load the database with the same settings which were used to generate the model.\n", + "# This includes any thermo or kinetics libraries which were used.\n", + "uncertainty.loadDatabase(\n", + " thermoLibraries=['DFT_QCI_thermo', 'primaryThermoLibrary'],\n", + " kineticsFamilies='all',\n", + " reactionLibraries=[],\n", + ")" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "uncertainty.extractSourcesFromModel()\n", @@ -82,7 +80,7 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": false }, "outputs": [], "source": [ @@ -122,9 +120,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "print 'All Thermo Sources'\n", @@ -154,9 +150,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ "# Assign all the uncertainties using the Uncertainty() class function\n", @@ -168,9 +162,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ "T = 623 # temperature in Kelvin for which to evaluate kinetics\n", @@ -180,9 +172,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "gParamEngine = ThermoParameterUncertainty()\n", @@ -192,9 +182,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "for rxn, source in uncertainty.reactionSourcesDict.iteritems():\n", @@ -277,9 +265,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "for species, source in uncertainty.speciesSourcesDict.iteritems():\n", @@ -321,9 +307,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "# Assign correlated parameter uncertainties \n", @@ -333,9 +317,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "# See the thermo correlated parameter partial uncertainties\n", @@ -346,7 +328,6 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false, "scrolled": false }, "outputs": [], @@ -372,9 +353,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.11" + "version": "2.7.15" } }, "nbformat": 4, - "nbformat_minor": 0 + "nbformat_minor": 1 } diff --git a/ipython/generateReactions.ipynb b/ipython/generateReactions.ipynb index b087cf3d99..8ba765c0cd 100644 --- a/ipython/generateReactions.ipynb +++ b/ipython/generateReactions.ipynb @@ -22,7 +22,7 @@ "from rmgpy.rmg.model import CoreEdgeReactionModel\n", "from rmgpy import settings\n", "from IPython.display import display\n", - "from rmgpy.cantherm.output import prettify" + "from arkane.output import prettify" ] }, { diff --git a/ipython/globalUncertainty.ipynb b/ipython/globalUncertainty.ipynb index 7bd006a115..1a3d3ec28e 100644 --- a/ipython/globalUncertainty.ipynb +++ b/ipython/globalUncertainty.ipynb @@ -15,11 +15,11 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ + "import random\n", + "\n", "from rmgpy.tools.canteraModel import Cantera, getRMGSpeciesFromUserSpecies\n", "from rmgpy.species import Species\n", "from rmgpy.chemkin import loadChemkinFile\n", @@ -31,193 +31,176 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Load chemical kinetic mechanism from RMG chemkin file and dictionary." + "## Initial setup\n", + "\n", + "This section sets up everything needed to perform the global uncertainty analysis. This includes creating an instance of the Uncertainty class, loading the model to be analyzed, and setting up the Cantera reactor simulator." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ - "# The paths for the chemkin file and its species dictionary\n", - "chemkinFile = 'uncertainty/chem_annotated.inp'\n", - "dictFile = 'uncertainty/species_dictionary.txt'" + "# Must use annotated chemkin file\n", + "chemkinFile = './data/pdd_model/chem_annotated.inp'\n", + "dictFile = './data/pdd_model/species_dictionary.txt'" ] }, { - "cell_type": "markdown", + "cell_type": "code", + "execution_count": null, "metadata": {}, + "outputs": [], "source": [ - "For uncorrelated uncertainty studies, we can simply create a cantera job for the model using species and reactions lists from the `loadChemkinFile` function. Alternatively the `Uncertainty` class's `loadModel` function can be used." + "# Set output directory (Note: Global uncertainty analysis doesn't actually write any output files currently)\n", + "outputDirectory = './temp/uncertainty'" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "outputDir = 'uncertaintyUncorrelated'\n", - "speciesList, reactionList = loadChemkinFile(chemkinFile, dictFile)\n", - "\n", - "# Declare some species that we want to use as initial conditions or in our uncertainty analysis\n", + "# Initialize the Uncertainty class instance and load the model\n", + "uncertainty = Uncertainty(outputDirectory=outputDirectory)\n", + "uncertainty.loadModel(chemkinFile, dictFile)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Map the species to the objects within the Uncertainty class\n", "PDD = Species().fromSMILES(\"CCCCCCCCCCCCc1ccccc1\")\n", "C11ene=Species().fromSMILES(\"CCCCCCCCCC=C\")\n", "ETHBENZ=Species().fromSMILES(\"CCc1ccccc1\")\n", + "mapping = getRMGSpeciesFromUserSpecies([PDD,C11ene,ETHBENZ], uncertainty.speciesList)\n", "\n", - "# Map the species to their respective objects in the speciesList and reactionList\n", - "mapping = getRMGSpeciesFromUserSpecies([PDD,C11ene,ETHBENZ], speciesList)\n", - "\n", + "# Define the reaction conditions\n", "reactorTypeList = ['IdealGasConstPressureTemperatureReactor']\n", "molFracList = [{mapping[PDD]: 1.0}]\n", "Tlist = ([623],'K')\n", "Plist = ([350],'bar')\n", - "reactionTimeList = ([72], 'h')\n", - "\n", - "# Create the cantera model\n", - "job = Cantera(speciesList=speciesList, reactionList=reactionList, outputDirectory=outputDir)\n", - "# Load the cantera model based on the RMG reactions and species\n", - "job.loadModel()\n", - "# Generate the conditions based on the settings we declared earlier\n", - "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)" + "reactionTimeList = ([72], 'h')" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Let's create a second cantera model and output folder to use for the correlated uncertainty analysis. Be careful to use NEW species and reaction objects, since running the two cantera models through the global uncertainty analysis module at the same time inside a single python script may cause collision issues (the ReactorPCEFactory class actively manipulates species and reaction object data). For an uncorrelated analysis, we must use the `Uncertainty` class, because we need to pass in the partial input uncertainty dictionaries: `Uncertainty.kineticInputUncertainties` and `Uncertainty.thermoInputUncertinaties` into the global analysis uncertainty class." + "Global uncertainty analysis works by simulating the full model at random points within the uncertainty distributions of the input parameters. In the current implementation, the simulation is performed by Cantera, which we set up here using the RMG wrapper class." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "outputDir = 'uncertaintyCorrelated'\n", - "\n", - "uncertainty = Uncertainty(outputDirectory='testUncertainty')\n", - "uncertainty.loadModel(chemkinFile, dictFile)" + "# Create the cantera model\n", + "job = Cantera(speciesList=uncertainty.speciesList, reactionList=uncertainty.reactionList, outputDirectory=outputDirectory)\n", + "# Load the cantera model based on the RMG reactions and species\n", + "job.loadModel()\n", + "# Generate the conditions based on the settings we declared earlier\n", + "job.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Use the Uncertainty class to assign correlated uncertainties, which we will propagate. This requires an additional step of loading the RMG database and extracting the original parameter sources (i.e. rate rules and thermo)" + "Next, we need to load the RMG-database into the Uncertainty instance which was created in order to extract the original sources for every estimated parameter in the model." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ - "uncertainty.loadDatabase()\n", - "uncertainty.extractSourcesFromModel()\n", - "# Assign correlated parameter uncertainties \n", - "uncertainty.assignParameterUncertainties(correlated=True)" + "uncertainty.loadDatabase(\n", + " thermoLibraries=['DFT_QCI_thermo', 'primaryThermoLibrary'],\n", + " kineticsFamilies='default',\n", + " reactionLibraries=[],\n", + ")\n", + "uncertainty.extractSourcesFromModel()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Again create a Cantera model object that stores the reaction conditions." + "## Part 1: Global uncertainty analysis for uncorrelated parameters" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "mappingCorrelated = getRMGSpeciesFromUserSpecies([PDD,C11ene,ETHBENZ], uncertainty.speciesList)\n", - "\n", - "reactorTypeList = ['IdealGasConstPressureTemperatureReactor']\n", - "molFracList = [{mappingCorrelated[PDD]: 1.0}]\n", - "Tlist = ([623],'K')\n", - "Plist = ([350],'bar')\n", - "reactionTimeList = ([72], 'h')\n", - "\n", - "jobCorrelated = Cantera(speciesList=uncertainty.speciesList, reactionList=uncertainty.reactionList, outputDirectory=outputDir)\n", - "# Load the cantera model based on the RMG reactions and species\n", - "jobCorrelated.loadModel()\n", - "# Generate the conditions based on the settings we declared earlier\n", - "jobCorrelated.generateConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist)\n" + "# Assign uncorrelated parameter uncertainties \n", + "uncertainty.assignParameterUncertainties(correlated=False)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "Input a set of kinetic $(k)$ and thermo $(G)$ parameters to be propagated and their uncertainties $(d\\ln(k), dG)$ into the `ReactorPCEFactory` class. These kinetic and thermo parameters should typically be pre-screened from local uncertainty analysis to narrow down to the most influential parameters. \n", - "Each parameter's uncertainty is considered to be a uniform uncertainty interval where unit random variables $\\ln(k)_{rv}$ and $G_{rv}$ are mapped to the user-assigned parameter uncertainties.\n", + "Input a set of kinetic $(k)$ and thermo $(G)$ parameters to be propagated and their uncertainties $(\\Delta\\ln k, \\Delta G)$ into the `ReactorPCEFactory` class. These kinetic and thermo parameters should typically be pre-screened from local uncertainty analysis to narrow down to the most influential parameters.\n", "\n", - "$\\ln(k)_{rv} \\sim U(-1, 1) \\rightarrow ln(k) \\sim U(-d\\ln(k), d\\ln(k))$\n", + "Parameter uncertainties are assigned the same way as for local uncertainty analysis and are provided directly from the `Uncertainty` instance.\n", "\n", - "$G_{rv} \\sim U(-1, 1) \\rightarrow G \\sim U(-dG, dG)$\n", + "Random sampling from the uncertainty distributions of the input parameters is aided by a set uncertainty factors, $f$, calculated from the input uncertainties $(\\Delta\\ln k, \\Delta G)$, and a set of unit random variables, $\\xi$, sampled from a uniform distribution.\n", "\n", + "For thermochemistry,\n", "\n", - "Polynomial chaos expansions (PCE) are contructed for the desired outputs of interest (species mole fractions)." + "$$f^G = G_{max} - G_0 = G_{0} - G_{min} = \\sqrt{3} \\Delta G$$\n", + "\n", + "$$G = \\xi f^G_{n} + G_{0}$$\n", + "\n", + "For kinetics,\n", + "\n", + "$$f^k = \\log_{10} \\left(\\frac{k_{max}}{k_0}\\right) = \\log_{10} \\left(\\frac{k_0}{k_{min}}\\right) = \\frac{\\sqrt{3}}{\\ln 10} \\Delta \\ln k$$\n", + "\n", + "$$k = 10^{\\xi f_{m}} k_{0}$$\n", + "\n", + "This allows calculation of a new parameter value given the nominal value, standard deviation, and the random variable.\n", + "\n", + "The MIT Uncertainty Quantification Library (MUQ) is used to perform the random sampling and construct a Polynomial Chaos Expansion (PCE) to fit the output variable of interest, mole fractions." ] }, { - "cell_type": "markdown", + "cell_type": "code", + "execution_count": null, "metadata": {}, + "outputs": [], "source": [ - "In the case of correlated parameters, we will need to indicate them in the `ReactorPCEFactory` object, and as well as provide the dictionaries of assigned partial uncertainties from the `Uncertainty` class." + "# Choose input parameters to vary within their uncertainty bounds\n", + "kParams = [28, 26] # RMG indices of reactions to vary\n", + "gParams = [1, 46] # RMG indices of species to vary" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "# Create ReactorPCEFactory global uncertainty analysis object for the uncorrelated case\n", - "\n", - "reactorPCEFactory = ReactorPCEFactory(cantera=job,\n", - " outputSpeciesList=[mapping[PDD], mapping[C11ene]],\n", - " kParams=[796, 801], # [Styrene+Decyl=Rad1, c10ene + ebzyl = rad4]\n", - " # A list of indices corresponding to the uncertain reactions\n", - " kUncertainty = [1.414, 1.414], \n", - " # a list of dlnk corresponding to uncertainties of kParams\n", - " gParams = [4,5], # A list of indices corresponding to the uncertain thermo [PDD, Toluene]\n", - " gUncertainty = [2.0, 1.0],\n", - " # a list of values corresponding to dG\n", - " correlated = False \n", - " )\n", - "\n", - "reactorPCEFactoryCorrelated = ReactorPCEFactory(cantera=jobCorrelated,\n", - " outputSpeciesList=[mappingCorrelated[PDD], mappingCorrelated[C11ene]],\n", - " kParams=['R_Addition_MultipleBond Cds-HH_Cds-CsH;CsJ-CsHH', \n", - " 'Estimation STYRENE(3)+DECYL(56)=RAD1(14)'], \n", - " # labels for the correlated kinetics parameters\n", - " kUncertainty = uncertainty.kineticInputUncertainties, \n", - " # a list of dictionaries that gives the reaction's partial uncertainties\n", - " # with respect to the string labels of the kinetic correlated parameters, i.e. 'H_Abstraction CHO/Oa'\n", - " gParams = ['Group(group) Cs-CsCsHH', 'Library TOLUENE(2)'], # labels for the correlated thermo parameters\n", - " gUncertainty = uncertainty.thermoInputUncertainties,\n", - " # a list of dictionaries that gives the species partial uncertainties\n", - " # with respect to the string labels of the correlated thermo parameters, i.e. 'Group(ring) cyclohexane'\n", - " correlated = True \n", - " )\n", - "\n" + "reactorPCEFactory = ReactorPCEFactory(\n", + " cantera=job,\n", + " outputSpeciesList=[mapping[PDD], mapping[C11ene]],\n", + " kParams=kParams,\n", + " kUncertainty=uncertainty.kineticInputUncertainties, \n", + " gParams=gParams,\n", + " gUncertainty=uncertainty.thermoInputUncertainties,\n", + " correlated=False,\n", + ")" ] }, { @@ -236,9 +219,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "reactorPCEFactory.generatePCE(runTime=60) # runtime of 60 seconds." @@ -249,19 +230,19 @@ "metadata": {}, "source": [ "Let's compare the outputs for a test point using the real model versus using the PCE approximation.\n", - "Evaluate the desired output mole fractions based on a set of inputs `ins = [[` $\\ln(k)_{rv}$ `], [` $G_{rv}$ `]]` which contains the \n", + "Evaluate the desired output mole fractions based on a set of inputs `ins = [[ln(k)_rv], [G_rv]]` which contains the \n", "random unit uniform variables attributed to the uncertain kinetics and free energy parameters, respectively." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "trueTestPointOutput, pceTestPointOutput = reactorPCEFactory.compareOutput([0.5,0.2,0.1,-.7])" + "# Create a random test point of length = number of kParams + number of gParams\n", + "randomTestPoint = [random.uniform(-1.0,1.0) for i in range(len(kParams)+len(gParams))]\n", + "trueTestPointOutput, pceTestPointOutput = reactorPCEFactory.compareOutput(randomTestPoint, log=False)" ] }, { @@ -274,12 +255,59 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, + "outputs": [], + "source": [ + "mean, variance, covariance, mainSens, totalSens = reactorPCEFactory.analyzeResults(log=False)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Part 2: Global uncertainty analysis of correlated parameters" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "uncertainty.assignParameterUncertainties(correlated=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "kParams = [\n", + " 'R_Addition_MultipleBond Cds-HH_Cds-Cs\\H3/H;CsJ-CsHH',\n", + " 'Estimation BENZYL(58)+C11ene(46)=RAD3(16)',\n", + "]\n", + "gParams = [\n", + " 'Estimation PDD(1)',\n", + " 'Estimation C11ene(46)',\n", + "]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ - "mean, variance, covariance, mainSens, totalSens = reactorPCEFactory.analyzeResults()" + "reactorPCEFactoryCorrelated = ReactorPCEFactory(\n", + " cantera=job,\n", + " outputSpeciesList=[mapping[PDD], mapping[C11ene]],\n", + " kParams=kParams,\n", + " kUncertainty=uncertainty.kineticInputUncertainties, \n", + " gParams=gParams,\n", + " gUncertainty=uncertainty.thermoInputUncertainties,\n", + " correlated=True \n", + ")" ] }, { @@ -292,9 +320,7 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ "reactorPCEFactoryCorrelated.generatePCE(runTime=60) # runtime of 60 seconds." @@ -303,24 +329,28 @@ { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "trueTestPointOutput, pceTestPointOutput = reactorPCEFactoryCorrelated.compareOutput([0.5,0.2,0.1,-.7])" + "randomTestPoint = [random.uniform(-1.0,1.0) for i in range(len(kParams)+len(gParams))]\n", + "trueTestPointOutput, pceTestPointOutput = reactorPCEFactoryCorrelated.compareOutput(randomTestPoint, log=False)" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "mean, variance, covariance, mainSens, totalSens = reactorPCEFactoryCorrelated.analyzeResults()" + "mean, variance, covariance, mainSens, totalSens = reactorPCEFactoryCorrelated.analyzeResults(log=False)" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -339,9 +369,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.11" + "version": "2.7.15" } }, "nbformat": 4, - "nbformat_minor": 0 + "nbformat_minor": 1 } diff --git a/ipython/kinetics_library_to_training.ipynb b/ipython/kinetics_library_to_training.ipynb index 487fb115d4..7c6fc2f3a4 100644 --- a/ipython/kinetics_library_to_training.ipynb +++ b/ipython/kinetics_library_to_training.ipynb @@ -175,6 +175,11 @@ "\n", " print('Training depository previously had {} rxns. Now adding {} new rxn(s).'.format(len(depository.entries), len(reaction_list)))\n", "\n", + " ref_list = []\n", + " type_list = []\n", + " short_list = []\n", + " long_list = []\n", + " \n", " for reaction in reaction_list:\n", " # Get the original entry to retrieve metadata\n", " orig_entry = library.entries[reaction.index]\n", @@ -183,13 +188,18 @@ " if orig_entry.longDesc:\n", " longDesc += '\\n' + orig_entry.longDesc\n", " \n", - " family.saveTrainingReactions(\n", - " [reaction],\n", - " reference=orig_entry.reference,\n", - " referenceType=orig_entry.referenceType,\n", - " shortDesc=shortDesc,\n", - " longDesc=longDesc,\n", - " )" + " ref_list.append(orig_entry.reference)\n", + " type_list.append(orig_entry.referenceType)\n", + " short_list.append(shortDesc)\n", + " long_list.append(longDesc)\n", + " \n", + " family.saveTrainingReactions(\n", + " reaction_list,\n", + " reference=ref_list,\n", + " referenceType=type_list,\n", + " shortDesc=short_list,\n", + " longDesc=long_list,\n", + " )" ] }, { @@ -217,7 +227,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.14" + "version": "2.7.15" } }, "nbformat": 4, diff --git a/ipython/localUncertainty.ipynb b/ipython/localUncertainty.ipynb index af43243e86..4556eb76b4 100644 --- a/ipython/localUncertainty.ipynb +++ b/ipython/localUncertainty.ipynb @@ -1,116 +1,113 @@ { "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "\n", + "from IPython.display import display, Image\n", + "\n", + "from rmgpy.tools.uncertainty import Uncertainty, process_local_results\n", + "from rmgpy.tools.canteraModel import getRMGSpeciesFromUserSpecies\n", + "from rmgpy.species import Species" + ] + }, { "cell_type": "markdown", "metadata": {}, "source": [ "# First Order Local Uncertainty Analysis for Chemical Reaction Systems\n", "\n", - "This ipython notebook performs first order local uncertainty analysis for a chemical reaction system\n", + "This IPython notebook performs first order local uncertainty analysis for a chemical reaction system\n", "using a RMG-generated model. " ] }, { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], + "cell_type": "markdown", + "metadata": {}, "source": [ - "from rmgpy.tools.uncertainty import Uncertainty\n", - "from rmgpy.tools.canteraModel import getRMGSpeciesFromUserSpecies\n", - "from rmgpy.species import Species\n", - "from IPython.display import display, Image\n", - "import os" + "## Step 1: Define mechanism files and simulation settings\n", + "\n", + "Two examples are provided below. You should only run one of the two blocks." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": true - }, + "metadata": {}, "outputs": [], "source": [ - "# Define the CHEMKIN and Dictionary file paths. This is a reduced phenyldodecane (PDD) model.\n", + "# This is a small phenyldodecane pyrolysis model\n", "\n", "# Must use annotated chemkin file\n", - "chemkinFile = 'uncertainty/chem_annotated.inp'\n", - "dictFile = 'uncertainty/species_dictionary.txt'\n", + "chemkinFile = './data/pdd_model/chem_annotated.inp'\n", + "dictFile = './data/pdd_model/species_dictionary.txt'\n", "\n", - "# Alternatively, unhighlight the following lines and comment out the lines above to use the minimal model,\n", - "# which will not take as long to process\n", - "# Make sure to also uncomment the specified lines two code blocks down which are related\n", + "# Initialize the Uncertainty class instance and load the model\n", + "uncertainty = Uncertainty(outputDirectory='./temp/uncertainty')\n", + "uncertainty.loadModel(chemkinFile, dictFile)\n", "\n", - "# chemkinFile = 'data/minimal_model/chem_annotated.inp'\n", - "# dictFile = 'data/minimal_model/species_dictionary.txt'" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Initialize the `Uncertainty` class object with the model." + "# Map the species to the objects within the Uncertainty class\n", + "PDD = Species().fromSMILES(\"CCCCCCCCCCCCc1ccccc1\")\n", + "C11ene=Species().fromSMILES(\"CCCCCCCCCC=C\")\n", + "ETHBENZ=Species().fromSMILES(\"CCc1ccccc1\")\n", + "mapping = getRMGSpeciesFromUserSpecies([PDD,C11ene,ETHBENZ], uncertainty.speciesList)\n", + "\n", + "# Define the reaction conditions\n", + "initialMoleFractions = {mapping[PDD]: 1.0}\n", + "T = (623, 'K')\n", + "P = (350, 'bar')\n", + "terminationTime = (72, 'h')\n", + "sensitiveSpecies=[mapping[PDD], mapping[C11ene]]" ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "uncertainty = Uncertainty(outputDirectory='uncertainty')\n", - "uncertainty.loadModel(chemkinFile, dictFile)" + "# This is an even smaller ethane pyrolysis model\n", + "\n", + "# Must use annotated chemkin file\n", + "chemkinFile = 'data/ethane_model/chem_annotated.inp'\n", + "dictFile = 'data/ethane_model/species_dictionary.txt'\n", + "\n", + "# Initialize the Uncertainty class instance and load the model\n", + "uncertainty = Uncertainty(outputDirectory='./temp/uncertainty')\n", + "uncertainty.loadModel(chemkinFile, dictFile)\n", + "\n", + "# Map the species to the objects within the Uncertainty class\n", + "ethane = Species().fromSMILES('CC')\n", + "C2H4 = Species().fromSMILES('C=C')\n", + "mapping = getRMGSpeciesFromUserSpecies([ethane, C2H4], uncertainty.speciesList)\n", + "\n", + "# Define the reaction conditions\n", + "initialMoleFractions = {mapping[ethane]: 1.0}\n", + "T = (1300, 'K')\n", + "P = (1, 'bar')\n", + "terminationTime = (0.5, 'ms')\n", + "sensitiveSpecies=[mapping[ethane], mapping[C2H4]]" ] }, { "cell_type": "markdown", - "metadata": { - "collapsed": true - }, + "metadata": {}, "source": [ - "We can now perform stand-alone sensitivity analysis." + "## Step 2: Run sensitivity analysis\n", + "\n", + "Local uncertainty analysis uses the results from a first-order sensitivity analysis. This analysis is done using RMG's native solver." ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, "outputs": [], "source": [ - "# Map the species to the objects within the Uncertainty class\n", - "\n", - "PDD = Species().fromSMILES(\"CCCCCCCCCCCCc1ccccc1\")\n", - "C11ene=Species().fromSMILES(\"CCCCCCCCCC=C\")\n", - "ETHBENZ=Species().fromSMILES(\"CCc1ccccc1\")\n", - "mapping = getRMGSpeciesFromUserSpecies([PDD,C11ene,ETHBENZ], uncertainty.speciesList)\n", - "\n", - "initialMoleFractions = {mapping[PDD]: 1.0}\n", - "T = (623,'K')\n", - "P = (350,'bar')\n", - "terminationTime = (72, 'h')\n", - "sensitiveSpecies=[mapping[PDD], mapping[C11ene]]\n", - "\n", - "\n", - "# If you used the minimal model, uncomment the following lines and comment out the lines above \n", - "\n", - "# ethane = Species().fromSMILES('CC')\n", - "# C2H4 = Species().fromSMILES('C=C')\n", - "# Ar = Species().fromSMILES('[Ar]')\n", - "# mapping = getRMGSpeciesFromUserSpecies([ethane, C2H4, Ar], uncertainty.speciesList)\n", - "\n", - "# # Define the reaction conditions\n", - "# initialMoleFractions = {mapping[ethane]: 1.0, mapping[Ar]:50.0}\n", - "# T = (1300,'K')\n", - "# P = (1,'atm')\n", - "# terminationTime = (5e-4, 's')\n", - "# sensitiveSpecies=[mapping[ethane], mapping[C2H4]]\n", - "\n", "# Perform the sensitivity analysis\n", "uncertainty.sensitivityAnalysis(initialMoleFractions, sensitiveSpecies, T, P, terminationTime, number=5, fileformat='.png')" ] @@ -119,7 +116,7 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": false }, "outputs": [], "source": [ @@ -137,50 +134,66 @@ "cell_type": "markdown", "metadata": {}, "source": [ + "## Step 3: Uncertainty assignment and propagation of uncorrelated parameters\n", + "\n", "If we want to run local uncertainty analysis, we must assign all the uncertainties using the `Uncertainty` class' `assignParameterUncertainties` function. `ThermoParameterUncertainty` and `KineticParameterUncertainty` classes may be customized and passed into this function if non-default constants for constructing the uncertainties are desired. This must be done after the parameter sources are properly extracted from the model.\n", "\n", - "## Thermo Uncertainty\n", + "### Thermo Uncertainty\n", "\n", "Each species is assigned a uniform uncertainty distribution in free energy:\n", "\n", - "$G \\in [G_{min},G_{max}]$\n", + "$$G \\in [G_{min},G_{max}]$$\n", + "\n", + "We will propogate the standard deviation in free energy, which for a uniform distribution is defined as follows:\n", "\n", - "$dG = (G_{max} - G_{min})/2$\n", + "$$\\Delta G = \\frac{1}{\\sqrt{12}}(G_{max} - G_{min})$$\n", "\n", - "Several parameters are used to formulate $dG$. These are $dG_{library}$, $dG_{QM}$, $dG_{GAV}$, and $dG_{group}$.\n", + "Several parameters are used to formulate $\\Delta G$. These are $\\Delta G_\\mathrm{library}$, $\\Delta G_\\mathrm{QM}$, $\\Delta G_\\mathrm{GAV}$, and $\\Delta _\\mathrm{group}$.\n", " \n", - "$dG = \\delta_{library} dG_{library} + \\delta_{QM} dG_{QM} +\n", - "\\delta_{GAV} dG_{GAV} +\n", - "\\sum_{group} w_{group} dG_{group}$\n", + "$$\\Delta G = \\delta_\\mathrm{library} \\Delta G_\\mathrm{library} + \\delta_\\mathrm{QM} \\Delta G_\\mathrm{QM} + \\delta_\\mathrm{GAV} \\left( \\Delta G_\\mathrm{GAV} + \\sum_{\\mathrm{group}\\; j} d_{j} \\Delta G_{\\mathrm{group},j} \\right)$$\n", "\n", - "where $\\delta$ is a dirac delta function which equals one if the species thermochemistry parameter contains the particular source type and $w_{group}$ is the weight of the thermo group used to construct the species thermochemistry in the group additivity method.\n", + "where $\\delta$ is the Kronecker delta function which equals one if the species thermochemistry parameter contains the particular source type and $d_{j}$ is the degeneracy (number of appearances) of the thermo group used to construct the species thermochemistry in the group additivity method.\n", "\n", - "## Kinetics Uncertainty\n", + "### Kinetics Uncertainty\n", "\n", - "Each reaction is assigned a uniform uncertainty distribution in the overall ln(k), or ln(A):\n", + "Each reaction is assigned a uniform uncertainty distribution in the overall $\\ln k$, or $\\ln A$:\n", "\n", - "$d \\ln (k) \\in [\\ln(k_{min}),\\ln(k_{max})]$\n", + "$$\\ln k \\in [\\ln(k_{min}),\\ln(k_{max})]$$\n", "\n", - "$d\\ln(k) = [\\ln(k_{max})-\\ln(k_{min})]/2$\n", + "Again, we use the standard deviation of this distribution:\n", "\n", - "The parameters used to formulate $d \\ln(k)$ are $d\\ln(k_{library})$, $d\\ln(k_{training})$, $d\\ln(k_{pdep})$, $d\\ln(k_{family})$, $d\\ln(k_{non-exact})$, and $d\\ln(k_{rule})$.\n", + "$$\\Delta \\ln(k) = \\frac{1}{\\sqrt{12}}(\\ln k_{max} - \\ln k_{min})$$\n", + "\n", + "The parameters used to formulate $\\Delta \\ln k$ are $\\Delta \\ln k_\\mathrm{library}$, $\\Delta \\ln k_\\mathrm{training}$, $\\Delta \\ln k_\\mathrm{pdep}$, $\\Delta \\ln k_\\mathrm{family}$, $\\Delta \\ln k_\\mathrm{non-exact}$, and $\\Delta \\ln k_\\mathrm{rule}$.\n", "\n", "For library, training, and pdep reactions, the kinetic uncertainty is assigned according to their uncertainty type. For kinetics estimated using RMG's rate rules, the following formula is used to calculate the uncertainty:\n", "\n", - "$d \\ln (k) = d\\ln(k_{family}) + \\log_{10}(N+1)*dln(k_{non-exact})+\\sum_{rule} w_{rule} d \\ln(k_{rule})$\n", + "$$\\Delta \\ln k_\\mathrm{rate\\; rules} = \\Delta\\ln k_\\mathrm{family} + \\log_{10}(N+1) \\left(\\Delta\\ln k_\\mathrm{non-exact}\\right) + \\sum_{\\mathrm{rule}\\; i} w_i \\Delta \\ln k_{\\mathrm{rule},i}$$\n", "\n", - "where N is the total number of rate rules used and $w_{rule}$ is the weight of the rate rule used to estimate the kinetics. " + "where N is the total number of rate rules used and $w_{i}$ is the weight of the rate rule in the averaging scheme for that kinetics estimate. " ] }, { "cell_type": "code", "execution_count": null, - "metadata": { - "collapsed": false - }, + "metadata": {}, + "outputs": [], + "source": [ + "# NOTE: You must load the database with the same settings which were used to generate the model.\n", + "# This includes any thermo or kinetics libraries which were used.\n", + "uncertainty.loadDatabase(\n", + " thermoLibraries=['DFT_QCI_thermo', 'primaryThermoLibrary'],\n", + " kineticsFamilies='default',\n", + " reactionLibraries=[],\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, "outputs": [], "source": [ - "uncertainty.loadDatabase()\n", "uncertainty.extractSourcesFromModel()\n", "uncertainty.assignParameterUncertainties()" ] @@ -191,7 +204,7 @@ "source": [ "The first order local uncertainty, or variance $(d\\ln c_i)^2$, for the concentration of species $i$ is defined as:\n", "\n", - "$(d\\ln c_i)^2 = \\sum_j \\left(\\frac{d\\ln c_i}{d\\ln k_j}d\\ln k_j\\right)^2 + \\sum_k \\left(\\frac{d\\ln c_i}{dG_k}dG_k\\right)^2$\n", + "$$(\\Delta \\ln c_i)^2 = \\sum_{\\mathrm{reactions}\\; m} \\left(\\frac{\\partial\\ln c_i}{\\partial\\ln k_m}\\right)^2 (\\Delta \\ln k_m)^2 + \\sum_{\\mathrm{species}\\; n} \\left(\\frac{\\partial\\ln c_i}{\\partial G_n}\\right)^2(\\Delta G_n)^2$$\n", "\n", "We have previously performed the sensitivity analysis. Now we perform the local uncertainty analysis and apply the formula above using the parameter uncertainties and plot the results. This first analysis considers the parameters to be independent. In other words, even when multiple species thermochemistries depend on a single thermo group or multiple reaction rate coefficients depend on a particular rate rule, each value is considered independent of each other. This typically results in a much larger uncertainty value than in reality due to cancellation error." ] @@ -200,82 +213,90 @@ "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": true }, "outputs": [], "source": [ - "uncertainty.localAnalysis(sensitiveSpecies, correlated=False, number=5, fileformat='.png')" + "result = uncertainty.localAnalysis(sensitiveSpecies, correlated=False, number=5, fileformat='.png')\n", + "print process_local_results(result, sensitiveSpecies, number=5)[1]" ] }, { "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": true }, "outputs": [], "source": [ "# Show the uncertainty plots\n", "for species in sensitiveSpecies:\n", " print '{}: Thermo Uncertainty Contributions'.format(species)\n", - " display(Image(filename=os.path.join(uncertainty.outputDirectory,'thermoLocalUncertainty_{}.png'.format(species.toChemkin()))))\n", + " display(Image(filename=os.path.join(uncertainty.outputDirectory, 'uncorrelated', 'thermoLocalUncertainty_{}.png'.format(species.toChemkin()))))\n", " \n", " print '{}: Reaction Uncertainty Contributions'.format(species)\n", - " display(Image(filename=os.path.join(uncertainty.outputDirectory,'kineticsLocalUncertainty_{}.png'.format(species.toChemkin()))))" + " display(Image(filename=os.path.join(uncertainty.outputDirectory, 'uncorrelated', 'kineticsLocalUncertainty_{}.png'.format(species.toChemkin()))))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ - "## Correlated Uncertainty\n", + "## Step 4: Uncertainty assignment and propagation of correlated parameters\n", "\n", "A more accurate picture of the uncertainty in mechanism estimated using groups and rate rules requires accounting of the correlated errors resulting from using the same groups in multiple parameters. This requires us to track the original sources: the groups and the rate rules, which constitute each parameter. These errors may cancel in the final uncertainty calculation. Note, however, that the error stemming from the estimation method itself do not cancel. \n", "\n", - "For thermochemistry, the error terms described previously are $dG_{library}$, $dG_{QM}$, $dG_{GAV}$, and $dG_{group}$. Of these, $dG_{GAV}$ is an uncorrelated independent residual error, whereas the other terms are correlated. Noting this distinction, we can re-categorize and index these two types of parameters in terms of correlated sources $dG_{corr,y}$ and uncorrelated sources $dG_{res,z}$.\n", - "\n", - "For kinetics, the error terms described perviously are $d\\ln(k_{library})$, $d\\ln(k_{training})$, $d\\ln(k_{pdep})$, $d\\ln(k_{family})$, $d\\ln(k_{non-exact})$, and $d\\ln(k_{rule})$. Of these, $d\\ln(k_{family})$, $d\\ln(k_{non-exact})$ are uncorrelated independent error terms resulting from the method of estimation. Again, we re-categorize the correlated versus non-correlated sources as $d\\ln k_{corr,v}$ and $d\\ln k_{res,w}$, respectively. \n", + "For thermochemistry, the error terms described previously are $\\Delta G_\\mathrm{library}$, $\\Delta G_\\mathrm{QM}$, $\\Delta G_\\mathrm{GAV}$, and $\\Delta _\\mathrm{group}$. Of these, $\\Delta G_\\mathrm{GAV}$ is an uncorrelated residual error, whereas the other terms are correlated. The set of correlated and uncorrelated parameters can be thought of instead as a set of independent parameters, $\\Delta G_{ind,w}$.\n", "\n", - "The first order local uncertainty, or variance $(d\\ln c_{corr,i})^2$, for the concentration of species $i$ becomes:\n", + "For kinetics, the error terms described perviously are $\\Delta \\ln k_\\mathrm{library}$, $\\Delta \\ln k_\\mathrm{training}$, $\\Delta \\ln k_\\mathrm{pdep}$, $\\Delta \\ln k_\\mathrm{family}$, $\\Delta \\ln k_\\mathrm{non-exact}$, and $\\Delta \\ln k_\\mathrm{rule}$. Of these, $\\Delta \\ln k_\\mathrm{family}$ and $\\Delta \\ln k_\\mathrm{non-exact}$ are uncorrelated error terms resulting from the method of estimation. Again, we consider the set of correlated and uncorrelated parameters as the set of independent parameters, $\\Delta\\ln k_{ind,v}$.\n", "\n", + "The first order local uncertainty, or variance $(d\\ln c_i)^2$, for the concentration of species $i$ becomes:\n", "\n", - "$(d\\ln c_{corr,i})^2 = \\sum_v \\left(\\frac{d\\ln c_i}{d\\ln k_{corr,v}}d\\ln k_{corr,v}\\right)^2 + \\sum_w \\left(\\frac{d\\ln c_i}{d\\ln k_{res,w}}d\\ln k_{res,w}\\right)^2 + \\sum_y \\left(\\frac{d\\ln c_i}{dG_{corr,y}}dG_{corr,y}\\right)^2 + \\sum_z \\left(\\frac{d\\ln c_i}{dG_{res,z}}dG_{res,z}\\right)^2$\n", + "$$(\\Delta \\ln c_i)^2 = \\sum_v \\left(\\frac{\\partial\\ln c_i}{\\partial\\ln k_{ind,v}}\\right)^2 \\left(\\Delta\\ln k_{ind,v}\\right)^2 + \\sum_w \\left(\\frac{\\partial\\ln c_i}{\\partial G_{ind,w}}\\right)^2 \\left(\\Delta G_{ind,w}\\right)^2$$\n", "\n", "where the differential terms can be computed as:\n", "\n", - "$\\frac{d\\ln c_i}{d\\ln k_{corr,v}} = \\sum_j \\frac{d\\ln c_i}{d\\ln k_j}\\frac{d\\ln k_j}{d\\ln k_{corr,v}}$\n", + "$$\\frac{\\partial\\ln c_i}{\\partial\\ln k_{ind,v}} = \\sum_m \\frac{\\partial\\ln c_i}{\\partial\\ln k_m} \\frac{\\partial\\ln k_m}{\\partial\\ln k_{ind,v}}$$\n", "\n", - "$\\frac{d\\ln c_i}{d G_{corr,y}} = \\sum_k \\frac{d\\ln c_i}{dG_k}\\frac{dG_k}{dG_{corr,y}}$" + "$$\\frac{\\partial\\ln c_i}{\\partial G_{ind,w}} = \\sum_n \\frac{\\partial\\ln c_i}{\\partial G_n} \\frac{\\partial G_n}{\\partial G_{ind,w}}$$\n" ] }, { "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": true }, "outputs": [], "source": [ "uncertainty.assignParameterUncertainties(correlated=True)\n", - "uncertainty.localAnalysis(sensitiveSpecies, correlated=True, number=10, fileformat='.png')" + "result = uncertainty.localAnalysis(sensitiveSpecies, correlated=True, number=10, fileformat='.png')\n", + "print process_local_results(result, sensitiveSpecies, number=5)[1]" ] }, { "cell_type": "code", "execution_count": null, "metadata": { - "collapsed": false + "scrolled": true }, "outputs": [], "source": [ "# Show the uncertainty plots\n", "for species in sensitiveSpecies:\n", " print '{}: Thermo Uncertainty Contributions'.format(species)\n", - " display(Image(filename=os.path.join(uncertainty.outputDirectory,'thermoLocalUncertainty_{}.png'.format(species.toChemkin()))))\n", + " display(Image(filename=os.path.join(uncertainty.outputDirectory, 'correlated', 'thermoLocalUncertainty_{}.png'.format(species.toChemkin()))))\n", " \n", " print '{}: Reaction Uncertainty Contributions'.format(species)\n", - " display(Image(filename=os.path.join(uncertainty.outputDirectory,'kineticsLocalUncertainty_{}.png'.format(species.toChemkin()))))" + " display(Image(filename=os.path.join(uncertainty.outputDirectory, 'correlated', 'kineticsLocalUncertainty_{}.png'.format(species.toChemkin()))))" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -294,9 +315,9 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.11" + "version": "2.7.15" } }, "nbformat": 4, - "nbformat_minor": 0 + "nbformat_minor": 1 } diff --git a/ipython/uncertainty/chem_annotated.inp b/ipython/uncertainty/chem_annotated.inp deleted file mode 100755 index a121fa16b7..0000000000 --- a/ipython/uncertainty/chem_annotated.inp +++ /dev/null @@ -1,10629 +0,0 @@ -ELEMENTS H C O N Ne Ar He Si S Cl END - -SPECIES - Ar ! Ar - He ! He - Ne ! Ne - N2 ! N2 - PDD(1) ! PDD(1) - TOLUENE(2) ! TOLUENE(2) - STYRENE(3) ! STYRENE(3) - ETHBENZ(4) ! ETHBENZ(4) - BENZ3(5) ! BENZ3(5) - BENZ4(6) ! BENZ4(6) - BENZ5(7) ! BENZ5(7) - BENZ6(8) ! BENZ6(8) - BENZ7(9) ! BENZ7(9) - BENZ8(10) ! BENZ8(10) - BENZ9(11) ! BENZ9(11) - BENZ10(12) ! BENZ10(12) - BENZ11(13) ! BENZ11(13) - RAD1(14) ! RAD1(14) - RAD2(15) ! RAD2(15) - RAD3(16) ! RAD3(16) - RAD4(17) ! RAD4(17) - RAD5(18) ! RAD5(18) - RAD6(19) ! RAD6(19) - RAD7(20) ! RAD7(20) - RAD8(21) ! RAD8(21) - RAD9(22) ! RAD9(22) - RAD10(23) ! RAD10(23) - RAD11(24) ! RAD11(24) - RAD12(25) ! RAD12(25) - C1(26) ! C1(26) - C2(27) ! C2(27) - C3(28) ! C3(28) - C4(29) ! C4(29) - C5(30) ! C5(30) - C6(31) ! C6(31) - C7(32) ! C7(32) - C8(33) ! C8(33) - C9(34) ! C9(34) - C10(35) ! C10(35) - C11(36) ! C11(36) - C2ene(37) ! C2ene(37) - C3ene(38) ! C3ene(38) - C4ene(39) ! C4ene(39) - C5ene(40) ! C5ene(40) - C6ene(41) ! C6ene(41) - C7ene(42) ! C7ene(42) - C8ene(43) ! C8ene(43) - C9ene(44) ! C9ene(44) - C10ene(45) ! C10ene(45) - C11ene(46) ! C11ene(46) - METHYL(47) ! METHYL(47) - ETHYL(48) ! ETHYL(48) - PROPYL(49) ! PROPYL(49) - BUTYL(50) ! BUTYL(50) - PENTYL(51) ! PENTYL(51) - HEXYL(52) ! HEXYL(52) - HEPTYL(53) ! HEPTYL(53) - OCTYL(54) ! OCTYL(54) - NONYL(55) ! NONYL(55) - DECYL(56) ! DECYL(56) - UDECYL(57) ! UDECYL(57) - BENZYL(58) ! BENZYL(58) - EBZYL(59) ! EBZYL(59) - EBZYL2(60) ! EBZYL2(60) - A3yl(61) ! A3yl(61) - A4yl(62) ! A4yl(62) - A5yl(63) ! A5yl(63) - A6yl(64) ! A6yl(64) - A7yl(65) ! A7yl(65) - A8yl(66) ! A8yl(66) - A9yl(67) ! A9yl(67) - A10yl(68) ! A10yl(68) - A3ene(69) ! A3ene(69) - A4ene(70) ! A4ene(70) - A5ene(71) ! A5ene(71) - A6ene(72) ! A6ene(72) - A7ene(73) ! A7ene(73) - A8ene(74) ! A8ene(74) - A9ene(75) ! A9ene(75) - A10ene(76) ! A10ene(76) - C17H27(78) ! [CH2]CCCCCCCCCCc1ccccc1(78) -END - - - -THERM ALL - 300.000 1000.000 5000.000 - -! Thermo library: primaryThermoLibrary -Ar Ar1 G200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 4.37967000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967000E+00 4 - -! Thermo library: primaryThermoLibrary -He He1 G200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 9.28724000E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28724000E-01 4 - -! Thermo library: primaryThermoLibrary -Ne Ne1 G200.000 6000.000 1000.00 1 - 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --7.45375000E+02 3.35532000E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532000E+00 4 - -! Thermo library: primaryThermoLibrary -N2 N 2 G200.000 6000.000 1000.00 1 - 2.95258000E+00 1.39690000E-03-4.92632000E-07 7.86010000E-11-4.60755000E-15 2 --9.23949000E+02 5.87189000E+00 3.53101000E+00-1.23661000E-04-5.02999000E-07 3 - 2.43531000E-09-1.40881000E-12-1.04698000E+03 2.96747000E+00 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -PDD(1) C 18 H 30 G100.000 5000.000 1732.99 1 - 4.27447900E+01 8.79258568E-02-3.48697330E-05 6.13543371E-09-4.04247956E-13 2 --4.42981007E+04-1.90700686E+02-6.46941426E+00 2.01517573E-01-1.33187980E-04 3 - 4.39569618E-08-5.86025954E-12-2.72402520E+04 7.37906220E+01 4 - -! Thermo library: SulfurLibrary -TOLUENE(2) C 7 H 8 G100.000 5000.000 968.67 1 - 1.33807409E+01 2.51733189E-02-8.90814269E-06 1.70667312E-09-1.28702086E-13 2 --5.71661597E+02-4.64623102E+01 2.15375338E+00 2.02053711E-02 7.82674046E-05 3 --1.12992182E-07 4.35912649E-11 4.01151778E+03 1.97741196E+01 4 - -! Thermo group additivity estimation: group(Cb-(Cds-Cds)) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsCbH) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Ring) -STYRENE(3) C 8 H 8 G100.000 5000.000 978.64 1 - 1.51284575E+01 2.71012187E-02-9.96736989E-06 1.89167249E-09-1.39659910E-13 2 - 1.05516096E+04-5.53231072E+01 1.42639111E+00 3.83209696E-02 4.14784907E-05 3 --7.99144452E-08 3.27033751E-11 1.53781052E+04 2.14426829E+01 4 - -! Thermo group additivity estimation: group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -ETHBENZ(4) C 8 H 10 G100.000 5000.000 988.57 1 - 1.47034026E+01 3.32322156E-02-1.27055644E-05 2.42411851E-09-1.77727595E-13 2 --3.93358583E+03-5.30441133E+01 1.33134647E+00 3.89710249E-02 5.19778508E-05 3 --9.06902427E-08 3.58865398E-11 1.07366427E+03 2.32683147E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ3(5) C 9 H 12 G100.000 5000.000 1004.37 1 - 1.61147262E+01 4.08125820E-02-1.60407024E-05 3.04334981E-09-2.19989210E-13 2 --7.28914029E+03-5.87904321E+01 5.97156200E-01 5.47886234E-02 3.45099576E-05 3 --7.79185409E-08 3.17327662E-11-1.75988937E+03 2.81488807E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + -! other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + -! other(R) + ring(Ring) -BENZ4(6) C 10 H 14 G100.000 5000.000 1021.93 1 - 1.75946459E+01 4.82805806E-02-1.93127745E-05 3.64798001E-09-2.61058082E-13 2 --1.06749365E+04-6.49256386E+01-1.42438403E-01 7.06624070E-02 1.68860382E-05 3 --6.50125064E-08 2.75554045E-11-4.59320466E+03 3.30492818E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + -! other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ5(7) C 11 H 16 G100.000 5000.000 1041.75 1 - 1.91598732E+01 5.56098625E-02-2.25074168E-05 4.23475699E-09-3.00673132E-13 2 --1.40987061E+04-7.15451800E+01-8.88258422E-01 8.66001055E-02-9.11862138E-07 3 --5.19613175E-08 2.33547232E-11-7.42624322E+03 3.79725937E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ6(8) C 12 H 18 G100.000 5000.000 1064.52 1 - 2.08332603E+01 6.27647681E-02-2.56053438E-05 4.79934109E-09-3.38487655E-13 2 --1.75711592E+04-7.87798328E+01-1.64117290E+00 1.02609282E-01-1.88979879E-05 3 --3.87627566E-08 1.91359391E-11-1.02589631E+04 4.29221163E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ7(9) C 13 H 20 G100.000 5000.000 1091.38 1 - 2.26513837E+01 6.96884460E-02-2.85758960E-05 5.33484762E-09-3.73952479E-13 2 --2.11095348E+04-8.68390902E+01-2.40278674E+00 1.18704961E-01-3.71074161E-05 3 --2.53941543E-08 1.48978650E-11-1.30912878E+04 4.79038753E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + -! other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ8(10) C 14 H 22 G100.000 5000.000 1124.24 1 - 2.46742578E+01 7.62884801E-02-3.13695871E-05 5.83022496E-09-4.06189824E-13 2 --2.47424571E+04-9.60673115E+01-3.17549767E+00 1.34909306E-01-5.55908637E-05 3 --1.18237454E-08 1.06392129E-11-1.59231015E+04 5.29269006E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + -! other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + -! other(R) + ring(Ring) -BENZ9(11) C 15 H 24 G100.000 5000.000 1166.88 1 - 2.70167873E+01 8.23894588E-02-3.38931045E-05 6.26473840E-09-4.33559260E-13 2 --2.85253576E+04-1.07124951E+02-3.96389181E+00 1.51265479E-01-7.44523735E-05 3 - 2.02533601E-09 6.34763970E-12-1.87541821E+04 5.80084231E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + -! other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ10(12) C 16 H 26 G100.000 5000.000 1228.83 1 - 2.99593675E+01 8.75677747E-02-3.59228769E-05 6.58900879E-09-4.52172568E-13 2 --3.25953605E+04-1.21627016E+02-4.77920782E+00 1.67881166E-01-9.39638977E-05 3 - 1.63792286E-08 1.97045319E-12-2.15839841E+04 6.31905643E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) -BENZ11(13) C 17 H 28 G100.000 5000.000 1769.18 1 - 4.23608062E+01 7.89056907E-02-3.08192425E-05 5.36570815E-09-3.50595222E-13 2 --4.14949880E+04-1.90960096E+02-5.96437933E+00 1.88166559E-01-1.23456787E-04 3 - 4.02738638E-08-5.28344671E-12-2.43959217E+04 6.97509380E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(Benzyl_S) -RAD1(14) C 18 H 29 G100.000 5000.000 1540.27 1 - 3.47604799E+01 9.73018599E-02-3.94870264E-05 7.09953073E-09-4.77526119E-13 2 --2.29357295E+04-1.45813057E+02-6.02008784E+00 2.03206763E-01-1.42622992E-04 3 - 5.17392739E-08-7.72296181E-12-1.03731028E+04 6.85451217E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD2(15) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD3(16) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD4(17) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD5(18) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD6(19) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD7(20) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD8(21) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD9(22) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJCC) -RAD10(23) C 18 H 29 G100.000 5000.000 1689.29 1 - 3.37050517E+01 9.90410602E-02-4.11025755E-05 7.41554130E-09-4.96913310E-13 2 --1.70666154E+04-1.36410315E+02-5.22855895E+00 1.91231328E-01-1.22963518E-04 3 - 3.97217418E-08-5.27799646E-12-3.91272337E+03 7.18346526E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJC) -RAD11(24) C 18 H 29 G100.000 5000.000 1680.92 1 - 3.51078126E+01 9.66100878E-02-3.96358509E-05 7.11406128E-09-4.75432725E-13 2 --1.75484345E+04-1.43981784E+02-5.48576661E+00 1.93208383E-01-1.25836959E-04 3 - 4.13020628E-08-5.56013875E-12-3.90149655E+03 7.29407690E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -RAD12(25) C 18 H 29 G100.000 5000.000 1679.75 1 - 3.98292127E+01 8.96168596E-02-3.61638143E-05 6.44171420E-09-4.28590551E-13 2 --1.80126503E+04-1.71235063E+02-6.13256558E+00 1.99064423E-01-1.33898031E-04 3 - 4.52303635E-08-6.20148937E-12-2.57157510E+03 7.43424367E+01 4 - -! Thermo library: primaryThermoLibrary -C1(26) C 1 H 4 G100.000 5000.000 1084.12 1 - 9.08278063E-01 1.14540655E-02-4.57172681E-06 8.29189007E-10-5.66312713E-14 2 --9.71997984E+03 1.39930245E+01 4.20541310E+00-5.35554896E-03 2.51122435E-05 3 --2.13761820E-08 5.97519838E-12-1.01619432E+04-9.21271564E-01 4 - -! Thermo library: DFT_QCI_thermo -C2(27) C 2 H 6 G100.000 5000.000 981.61 1 - 3.34703187E+00 1.61748961E-02-6.00959308E-06 1.09621359E-09-7.72297123E-14 2 --1.20942254E+04 3.10365235E+00 3.74671016E+00 4.54529449E-05 4.07964288E-05 3 --4.57414902E-08 1.56843124E-11-1.14740714E+04 4.74138753E+00 4 - -! Thermo library: DFT_QCI_thermo -C3(28) C 3 H 8 G100.000 5000.000 990.00 1 - 5.60443700E+00 2.19528162E-02-8.22077014E-06 1.50103143E-09-1.05634652E-13 2 --1.58394192E+04-6.22643886E+00 3.06335236E+00 1.29215681E-02 3.47028804E-05 3 --4.70940868E-08 1.71381855E-11-1.43905785E+04 1.07835925E+01 4 - -! Thermo library: DFT_QCI_thermo -C4(29) C 4 H 10 G100.000 5000.000 1147.59 1 - 6.78891560E+00 3.03600022E-02-1.21263083E-05 2.19947396E-09-1.50291237E-13 2 --1.91057450E+04-1.17322546E+01 2.16919979E+00 3.43902877E-02-1.61507341E-06 3 --1.30733270E-08 5.17376104E-12-1.72505143E+04 1.46546133E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) -C5(30) C 5 H 12 G100.000 5000.000 1075.13 1 - 9.02382488E+00 3.65684035E-02-1.45852142E-05 2.67665332E-09-1.85598462E-13 2 --2.28781206E+04-2.19932531E+01 1.56222163E+00 4.43730966E-02 2.36794559E-06 3 --2.50998909E-08 1.02877075E-11-2.01203098E+04 1.99090552E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C6(31) C 6 H 14 G100.000 5000.000 1144.97 1 - 1.10308110E+01 4.31956637E-02-1.73946644E-05 3.17575984E-09-2.18145373E-13 2 --2.65044700E+04-3.11321966E+01 7.93269417E-01 6.05338993E-02-1.59681759E-05 3 --1.17110869E-08 6.10148576E-12-2.29522859E+04 2.49185598E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C7(32) C 7 H 16 G100.000 5000.000 1262.73 1 - 1.38377770E+01 4.85945243E-02-1.95474670E-05 3.52837453E-09-2.39064896E-13 2 --3.05141487E+04-4.48642003E+01-2.91552037E-03 7.69373511E-02-3.48025141E-05 3 - 1.86090562E-09 2.01575250E-12-2.57829343E+04 3.00312101E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + -! other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C8(33) C 8 H 18 G100.000 5000.000 1950.39 1 - 2.30699786E+01 4.49237977E-02-1.71567368E-05 2.91725748E-09-1.86477800E-13 2 --3.79533916E+04-9.60966454E+01-8.85253686E-01 9.40525151E-02-5.49401975E-05 3 - 1.58319932E-08-1.84186876E-12-2.86089074E+04 3.54764940E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C9(34) C 9 H 20 G100.000 5000.000 1842.90 1 - 2.27911126E+01 5.47881565E-02-2.15936147E-05 3.76275355E-09-2.45529537E-13 2 --4.03598408E+04-9.18967066E+01-1.37037542E+00 1.07230331E-01-6.42779941E-05 3 - 1.92037291E-08-2.34018098E-12-3.14543748E+04 3.94394679E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + -! group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C10(35) C 10 H 22 G100.000 5000.000 1753.74 1 - 2.27562984E+01 6.43989095E-02-2.59402522E-05 4.59540663E-09-3.03991738E-13 2 --4.29383227E+04-8.91917103E+01-1.87595530E+00 1.20581271E-01-7.39939811E-05 3 - 2.28625940E-08-2.90803106E-12-3.42986299E+04 4.34817996E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + -! other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) -C11(36) C 11 H 24 G100.000 5000.000 1679.17 1 - 2.29020584E+01 7.38129065E-02-3.02126023E-05 5.41655346E-09-3.61844286E-13 2 --4.56388166E+04-8.75849417E+01-2.39890207E+00 1.34083060E-01-8.40518345E-05 3 - 2.67918869E-08-3.54426950E-12-3.71418932E+04 4.75910477E+01 4 - -! Thermo library: DFT_QCI_thermo -C2ene(37) C 2 H 4 G100.000 5000.000 946.01 1 - 4.59017445E+00 8.72730989E-03-2.66498068E-06 4.81721788E-10-3.60699748E-14 2 - 4.12703892E+03-3.32431710E+00 3.98877465E+00-6.74730689E-03 5.04404640E-05 3 --5.70753387E-08 2.04949056E-11 5.04704688E+03 3.80488810E+00 4 - -! Thermo library: DFT_QCI_thermo -C3ene(38) C 3 H 6 G100.000 5000.000 983.75 1 - 5.36754898E+00 1.70743066E-02-6.35107897E-06 1.16619593E-09-8.27620811E-14 2 --4.87137179E+02-4.54465986E+00 3.31912173E+00 8.17957808E-03 3.34736434E-05 3 --4.36194096E-08 1.58213543E-11 7.49325298E+02 9.54024801E+00 4 - -! Thermo library: DFT_QCI_thermo -C4ene(39) C 4 H 8 G100.000 5000.000 1007.28 1 - 7.20509246E+00 2.36362909E-02-9.03157735E-06 1.65394482E-09-1.16020764E-13 2 --3.79730586E+03-1.24421793E+01 2.58774782E+00 2.32775732E-02 1.93420256E-05 3 --3.55506635E-08 1.36910399E-11-1.91873006E+03 1.45749947E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(CsCsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + -! group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + -! other(R) -C5ene(40) C 5 H 10 G100.000 5000.000 1027.61 1 - 9.28061932E+00 3.04042649E-02-1.19375975E-05 2.20664763E-09-1.55067788E-13 2 --7.48740178E+03-2.18210499E+01 1.90150635E+00 3.62535113E-02 1.29136352E-05 3 --3.55772154E-08 1.43069815E-11-4.76309728E+03 1.98563056E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + -! group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + -! gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C6ene(41) C 6 H 12 G100.000 5000.000 1073.47 1 - 1.09452110E+01 3.75730751E-02-1.50431195E-05 2.77295387E-09-1.93020722E-13 2 --1.09558069E+04-2.90055152E+01 1.14823845E+00 5.22685525E-02-5.10147873E-06 3 --2.23279575E-08 1.00605367E-11-7.59580345E+03 2.48069884E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C7ene(42) C 7 H 14 G100.000 5000.000 1137.86 1 - 1.29448379E+01 4.42102798E-02-1.78572974E-05 3.27300963E-09-2.25636208E-13 2 --1.45781547E+04-3.81013130E+01 3.77006321E-01 6.84580449E-02-2.35456747E-05 3 --8.78943343E-09 5.80709034E-12-1.04276843E+04 2.98245429E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group -! (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C8ene(43) C 8 H 16 G100.000 5000.000 1248.80 1 - 1.57325431E+01 4.96313056E-02-2.00188541E-05 3.62703660E-09-2.46633805E-13 2 --1.85757937E+04-5.17175587E+01-4.26636741E-01 8.49511218E-02-4.26974234E-05 3 - 5.19267178E-09 1.55019657E-12-1.32580178E+04 3.49637880E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + -! other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C9ene(44) C 9 H 18 G100.000 5000.000 1837.13 1 - 2.36090093E+01 4.77541771E-02-1.84782247E-05 3.18796655E-09-2.06657648E-13 2 --2.52359330E+04-9.49435222E+01-1.29590882E+00 1.01977642E-01-6.27493616E-05 3 - 1.92526277E-08-2.39267563E-12-1.60848402E+04 4.03566261E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group -! (Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C10ene(45) C 10 H 20 G100.000 5000.000 1756.15 1 - 2.37488947E+01 5.71038098E-02-2.26877867E-05 3.99042569E-09-2.62745408E-13 2 --2.79016008E+04-9.32474699E+01-1.79680363E+00 1.15290828E-01-7.23888520E-05 3 - 2.28582912E-08-2.94877698E-12-1.89293906E+04 4.43805664E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-(Cds-Cds)CsHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + -! other(R) + group(Cds-CdsCsH) + gauche(CsOsCdSs) + other(R) + group(Cds-CdsHH) + gauche(CsOsCdSs) + other(R) -C11ene(46) C 11 H 22 G100.000 5000.000 1687.45 1 - 2.40183109E+01 6.63234448E-02-2.68542603E-05 4.78759754E-09-3.18672398E-13 2 --3.06597327E+04-9.23476804E+01-2.31376485E+00 1.28742727E-01-8.23402987E-05 3 - 2.67088894E-08-3.56640182E-12-2.17730145E+04 4.84665144E+01 4 - -! Thermo library: DFT_QCI_thermo -METHYL(47) C 1 H 3 G100.000 5000.000 660.47 1 - 3.22169509E+00 5.22646172E-03-1.64124906E-06 2.58224642E-10-1.62579445E-14 2 - 1.65213101E+04 3.53938466E+00 3.94800462E+00 8.27602658E-04 8.34930606E-06 3 --9.82632887E-09 3.80103067E-12 1.64253715E+04 3.36655909E-01 4 - -! Thermo library: DFT_QCI_thermo -ETHYL(48) C 2 H 5 G100.000 5000.000 967.57 1 - 4.21417631E+00 1.22656828E-02-4.37059518E-06 7.87967421E-10-5.56023285E-14 2 - 1.24800517E+04 1.53780405E+00 3.69273320E+00 1.87304427E-03 3.11940259E-05 3 --3.71197856E-08 1.32020829E-11 1.31683454E+04 7.07163365E+00 4 - -! Thermo library: DFT_QCI_thermo -PROPYL(49) C 3 H 7 G100.000 5000.000 984.47 1 - 6.16551745E+00 1.84493160E-02-6.79021089E-06 1.23047227E-09-8.63849898E-14 2 - 9.09502520E+03-6.67653457E+00 3.02813330E+00 1.47026001E-02 2.40500247E-05 3 --3.66725752E-08 1.38605915E-11 1.05120556E+04 1.24699508E+01 4 - -! Thermo library: DFT_QCI_thermo -BUTYL(50) C 4 H 9 G100.000 5000.000 1050.57 1 - 7.59590600E+00 2.60842179E-02-1.01718555E-05 1.85188990E-09-1.28169394E-13 2 - 5.71637247E+03-1.26365625E+01 2.25388232E+00 3.16763355E-02 2.89996237E-06 3 --1.98049057E-08 8.20504069E-12 7.65264289E+03 1.72724536E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) -PENTYL(51) C 5 H 11 G100.000 5000.000 1123.44 1 - 9.06500481E+00 3.38793232E-02-1.35995351E-05 2.48447486E-09-1.70985619E-13 2 - 1.91843882E+03-1.89375485E+01 1.58668442E+00 4.52263314E-02-8.34896540E-06 3 --1.27374993E-08 5.91037190E-12 4.56295511E+03 2.23028695E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + -! gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) -HEXYL(52) C 6 H 13 G100.000 5000.000 1257.32 1 - 1.17155378E+01 3.95168208E-02-1.58792590E-05 2.86529366E-09-1.94136869E-13 2 --2.01565258E+03-3.17702435E+01 7.95698157E-01 6.15831755E-02-2.70847544E-05 3 - 7.89688449E-10 1.81265579E-12 1.73205164E+03 2.73958346E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + -! radical(RCCJ) -HEPTYL(53) C 7 H 15 G100.000 5000.000 1942.11 1 - 1.94310945E+01 3.80066817E-02-1.45792566E-05 2.48701044E-09-1.59402849E-13 2 --8.65352488E+03-7.41652864E+01-2.36934148E-02 7.80769426E-02-4.55284338E-05 3 - 1.31111441E-08-1.52703472E-12-1.09702260E+03 3.26059956E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + -! other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) -OCTYL(54) C 8 H 17 G100.000 5000.000 1813.30 1 - 1.91779295E+01 4.78560180E-02-1.90171941E-05 3.33419683E-09-2.18674089E-13 2 --1.10834876E+04-7.01318481E+01-5.13508456E-01 9.12939064E-02-5.49500095E-05 3 - 1.65450623E-08-2.04006247E-12-3.94220623E+03 3.65872422E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + -! radical(RCCJ) -NONYL(55) C 9 H 19 G100.000 5000.000 1710.81 1 - 1.92081866E+01 5.74045978E-02-2.33450316E-05 4.16501728E-09-2.77132028E-13 2 --1.37098509E+04-6.78292948E+01-1.02748917E+00 1.04717125E-01-6.48276207E-05 3 - 2.03299180E-08-2.63930392E-12-6.78597522E+03 4.06620219E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + -! group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) -DECYL(56) C 10 H 21 G100.000 5000.000 1628.32 1 - 1.94375908E+01 6.67291076E-02-2.75848018E-05 4.98143850E-09-3.34763805E-13 2 --1.64671436E+04-6.67321630E+01-1.56103898E+00 1.18312667E-01-7.51033235E-05 3 - 2.44364736E-08-3.32174429E-12-9.62864759E+03 4.48119388E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + -! other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs- -! CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + -! gauche(Cs(Cs(CsRR)Cs(CsRR)RR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + other(R) + group(Cs-CsCsHH) + gauche(Cs(Cs(CsRR)CsRR)) + -! other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + group(Cs-CsHHH) + gauche(Cs(Cs(CsRR)RRR)) + other(R) + radical(RCCJ) -UDECYL(57) C 11 H 23 G100.000 5000.000 1561.25 1 - 1.98135765E+01 7.58795315E-02-3.17517788E-05 5.78503606E-09-3.91586911E-13 2 --1.93161586E+04-6.65148603E+01-2.11018267E+00 1.32049406E-01-8.57181412E-05 3 - 2.88291664E-08-4.08160732E-12-1.24704787E+04 4.90213047E+01 4 - -! Thermo library: SulfurLibrary -BENZYL(58) C 7 H 7 G100.000 5000.000 955.65 1 - 1.63538886E+01 1.85472933E-02-5.72513024E-06 1.07726210E-09-8.37424469E-14 2 - 1.76780373E+04-6.38376532E+01 1.74301586E+00 2.96619937E-02 5.53738216E-05 3 --9.63387039E-08 3.97343772E-11 2.27556645E+04 1.79440174E+01 4 - -! Thermo group additivity estimation: group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -EBZYL(59) C 8 H 9 G100.000 5000.000 992.04 1 - 1.44822743E+01 3.09631511E-02-1.19516655E-05 2.28492413E-09-1.67400890E-13 2 - 2.09821031E+04-4.91877856E+01 1.37120285E+00 3.96722594E-02 4.16454187E-05 3 --7.86007870E-08 3.15232120E-11 2.57562309E+04 2.49118876E+01 4 - -! Thermo group additivity estimation: group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(Benzyl_S) -EBZYL2(60) C 8 H 9 G100.000 5000.000 979.11 1 - 1.44689709E+01 3.11131804E-02-1.13356156E-05 2.07862501E-09-1.48638690E-13 2 - 1.35360775E+04-5.29699230E+01 1.11181034E+00 4.77060227E-02 2.14231350E-05 3 --5.98401067E-08 2.57760267E-11 1.79719851E+04 2.04842682E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + -! radical(RCCJ) -A3yl(61) C 9 H 11 G100.000 5000.000 1009.81 1 - 1.59111210E+01 3.85147467E-02-1.52706286E-05 2.90040583E-09-2.09355907E-13 2 - 1.76188467E+04-5.50334016E+01 6.35607775E-01 5.55044986E-02 2.41367457E-05 3 --6.57939127E-08 2.73633097E-11 2.29227391E+04 2.97976064E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + -! other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + -! other(R) + ring(Ring) + radical(RCCJ) -A4yl(62) C 10 H 13 G100.000 5000.000 1029.86 1 - 1.74202881E+01 4.59350776E-02-1.85160479E-05 3.49888276E-09-2.49923215E-13 2 - 1.42200705E+04-6.13345849E+01-1.06164032E-01 7.14007002E-02 6.45155468E-06 3 --5.28365305E-08 2.31776663E-11 2.00895204E+04 3.47060147E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + -! other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -A5yl(63) C 11 H 15 G100.000 5000.000 1052.96 1 - 1.90325967E+01 5.31882641E-02-2.16684060E-05 4.07594326E-09-2.88749101E-13 2 - 1.07751778E+04-6.82217496E+01-8.55186597E-01 8.73708841E-02-1.14329796E-05 3 --3.97156684E-08 1.89672096E-11 1.72566252E+04 3.96411426E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -A6yl(64) C 12 H 17 G100.000 5000.000 1080.28 1 - 2.07825098E+01 6.02206059E-02-2.46986896E-05 4.62506333E-09-3.25312623E-13 2 - 7.26798198E+03-7.58921799E+01-1.61289543E+00 1.03428120E-01-2.95451270E-05 3 --2.64177166E-08 1.47348152E-11 1.44241223E+04 4.46084032E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -A7yl(65) C 13 H 19 G100.000 5000.000 1113.87 1 - 2.27287849E+01 6.69412190E-02-2.75580665E-05 5.13530865E-09-3.58743510E-13 2 - 3.67061578E+03-8.46827326E+01-2.38177341E+00 1.19595578E-01-4.79388746E-05 3 --1.29075005E-08 1.04782484E-11 1.15921306E+04 4.96171278E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + -! other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + -! radical(RCCJ) -A8yl(66) C 14 H 21 G100.000 5000.000 1157.83 1 - 2.49854644E+01 7.31753527E-02-3.01533067E-05 5.58591651E-09-3.87396231E-13 2 --7.16737955E+01-9.52484282E+01-3.16654766E+00 1.35917934E-01-6.67224823E-05 3 - 8.95283658E-10 6.18469718E-12 8.76087778E+03 5.46850583E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + -! other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + -! other(R) + ring(Ring) + radical(RCCJ) -A9yl(67) C 15 H 23 G100.000 5000.000 1222.94 1 - 2.78399595E+01 7.84874724E-02-3.22540017E-05 5.92590422E-09-4.07250486E-13 2 --4.09889868E+03-1.09243701E+02-3.97910341E+00 1.52509422E-01-8.61855722E-05 3 - 1.52321769E-08 1.79795001E-12 5.93093849E+03 5.98567037E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + -! other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -A10yl(68) C 16 H 25 G100.000 5000.000 1752.61 1 - 3.89374472E+01 7.17101233E-02-2.81124781E-05 4.90975722E-09-3.21664874E-13 2 --1.23223652E+04-1.71000139E+02-5.10823764E+00 1.72238295E-01-1.14153085E-04 3 - 3.76390507E-08-4.99041965E-12 3.11627118E+03 6.62081472E+01 4 - -! Thermo group additivity estimation: group(Cs-(Cds-Cds)CbHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + -! other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + -! ring(Ring) -A3ene(69) C 9 H 10 G100.000 5000.000 979.12 1 - 1.60997956E+01 3.49706587E-02-1.29818421E-05 2.46442199E-09-1.81523300E-13 2 - 8.27580202E+03-6.19661021E+01 1.15185527E+00 3.99349978E-02 6.53619931E-05 3 --1.09400499E-07 4.33237052E-11 1.38921485E+04 2.35663576E+01 4 - -! Thermo group additivity estimation: group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + -! other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds- -! CdsHH) + other(R) + ring(Ring) -A4ene(70) C 10 H 12 G100.000 5000.000 1006.12 1 - 1.80178445E+01 4.18474287E-02-1.65156476E-05 3.14361358E-09-2.27736354E-13 2 - 4.64114761E+03-6.63924228E+01 1.85741967E-01 6.26549159E-02 2.71362154E-05 3 --7.52597432E-08 3.15483616E-11 1.07645053E+04 3.23443871E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cb-Cs) + -! other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Ring) -A5ene(71) C 11 H 14 G100.000 5000.000 1023.08 1 - 1.95055319E+01 4.93026648E-02-1.97805406E-05 3.74657884E-09-2.68669040E-13 2 - 1.25193847E+03-7.25716452E+01-5.54668645E-01 7.85376556E-02 9.48458914E-06 3 --6.23238997E-08 2.73613194E-11 7.93122566E+03 3.72477546E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) -! + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Ring) -A6ene(72) C 12 H 16 G100.000 5000.000 1042.20 1 - 2.10767791E+01 5.66220686E-02-2.29696315E-05 4.33206925E-09-3.08178908E-13 2 --2.17448164E+03-7.92253096E+01-1.30121904E+00 9.44835307E-02-8.33956073E-06 3 --4.92425890E-08 2.31496970E-11 5.09821900E+03 4.21737123E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + -! other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + -! other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Ring) -A7ene(73) C 13 H 18 G100.000 5000.000 1064.13 1 - 2.27539202E+01 6.37707274E-02-2.60640121E-05 4.89582528E-09-3.45925349E-13 2 --5.64855880E+03-8.64811880E+01-2.05484867E+00 1.10501037E-01-2.63541681E-05 3 --3.60083304E-08 1.89163357E-11 2.26553011E+03 4.71258053E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + -! other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + -! ring(Ring) -A8ene(74) C 14 H 20 G100.000 5000.000 1089.95 1 - 2.45719398E+01 7.06942208E-02-2.90343156E-05 5.43124927E-09-3.81381883E-13 2 --9.18676522E+03-9.45396240E+01-2.81713163E+00 1.26604990E-01-4.45942134E-05 3 --2.25978529E-08 1.46595820E-11-5.66766256E+02 5.21099377E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cb-Cs) + other(R) + group(Cds- -! CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cds-CdsHH) + other(R) + ring(Ring) -A9ene(75) C 15 H 22 G100.000 5000.000 1121.49 1 - 2.65895123E+01 7.73019329E-02-3.18319080E-05 5.92746025E-09-4.13683026E-13 2 --1.28169895E+04-1.03737108E+02-3.59067647E+00 1.42820196E-01-6.31201900E-05 3 --8.96641134E-09 1.03726931E-11-3.39854570E+03 5.71358826E+01 4 - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-(Cds-Cds)CsHH) + other(R) + group(Cb-Cs) -! + other(R) + group(Cds-CdsCsH) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cds-CdsHH) + other(R) + ring(Ring) -A10ene(76) C 16 H 24 G100.000 5000.000 1162.33 1 - 2.89180253E+01 8.34233479E-02-3.43658826E-05 6.36422332E-09-4.41225702E-13 2 --1.65927844E+04-1.14713544E+02-4.38028883E+00 1.59192629E-01-8.20465753E-05 3 - 4.97649149E-09 6.03780796E-12-6.22957757E+03 6.22216386E+01 4 - - -! Thermo group additivity estimation: group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + other(R) + group(Cs-CsCsHH) + -! other(R) + group(Cs-CbCsHH) + other(R) + group(Cs-CsHHH) + other(R) + group(Cb-Cs) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + -! group(Cb-H) + other(R) + group(Cb-H) + other(R) + group(Cb-H) + other(R) + ring(Ring) + radical(RCCJ) -C17H27(78) C 17 H 27 G100.000 5000.000 1714.55 1 - 3.93636765E+01 8.06798668E-02-3.21415423E-05 5.67560731E-09-3.75064100E-13 2 --1.51521017E+04-1.70994320E+02-5.61637762E+00 1.85616407E-01-1.23946214E-04 3 - 4.13716686E-08-5.57990052E-12 2.72117618E+02 7.02597837E+01 4 - -END - - - -REACTIONS KCAL/MOLE MOLES - -! Reaction index: Chemkin #1; RMG #1 -! Template reaction: R_Recombination -! Flux pairs: A9yl(67), PDD(1); PROPYL(49), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A9yl(67)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #2; RMG #2 -! Template reaction: R_Recombination -! Flux pairs: A10yl(68), PDD(1); ETHYL(48), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A10yl(68)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #3; RMG #4 -! Template reaction: R_Recombination -! Flux pairs: A8yl(66), PDD(1); BUTYL(50), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+A8yl(66)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #4; RMG #6 -! Template reaction: R_Recombination -! Flux pairs: A7yl(65), PDD(1); PENTYL(51), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+A7yl(65)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #5; RMG #8 -! Template reaction: R_Recombination -! Flux pairs: A6yl(64), PDD(1); HEXYL(52), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEXYL(52)+A6yl(64)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #6; RMG #10 -! Template reaction: R_Recombination -! Flux pairs: A5yl(63), PDD(1); HEPTYL(53), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEPTYL(53)+A5yl(63)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #7; RMG #12 -! Template reaction: R_Recombination -! Flux pairs: A4yl(62), PDD(1); OCTYL(54), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -OCTYL(54)+A4yl(62)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #8; RMG #14 -! Template reaction: R_Recombination -! Flux pairs: A3yl(61), PDD(1); NONYL(55), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -NONYL(55)+A3yl(61)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #9; RMG #16 -! Template reaction: R_Recombination -! Flux pairs: EBZYL(59), PDD(1); DECYL(56), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -DECYL(56)+EBZYL(59)=PDD(1) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #10; RMG #18 -! Template reaction: R_Recombination -! Flux pairs: BENZYL(58), PDD(1); UDECYL(57), PDD(1); -! Estimated using template [C_pri_rad;C_pri_rad] for rate rule [C_rad/H2/Cb;C_rad/H2/Cs] -UDECYL(57)+BENZYL(58)=PDD(1) 1.490e+13 0.000 -0.130 - -! Reaction index: Chemkin #11; RMG #20 -! Template reaction: R_Recombination -! Flux pairs: C17H27(78), PDD(1); METHYL(47), PDD(1); -! Exact match found for rate rule [C_rad/H2/Cs;C_methyl] -METHYL(47)+C17H27(78)=PDD(1) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #12; RMG #78 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), PROPYL(49); METHYL(47), PROPYL(49); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-HHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+METHYL(47)=PROPYL(49) 4.180e+04 2.410 5.630 - -! Reaction index: Chemkin #13; RMG #80 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), BUTYL(50); ETHYL(48), BUTYL(50); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+ETHYL(48)=BUTYL(50) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #14; RMG #82 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), PENTYL(51); PROPYL(49), PENTYL(51); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+PROPYL(49)=PENTYL(51) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #15; RMG #84 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), HEXYL(52); BUTYL(50), HEXYL(52); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+BUTYL(50)=HEXYL(52) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #16; RMG #86 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), HEPTYL(53); PENTYL(51), HEPTYL(53); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+PENTYL(51)=HEPTYL(53) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #17; RMG #88 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), OCTYL(54); HEXYL(52), OCTYL(54); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+HEXYL(52)=OCTYL(54) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #18; RMG #90 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), NONYL(55); HEPTYL(53), NONYL(55); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+HEPTYL(53)=NONYL(55) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #19; RMG #92 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), DECYL(56); OCTYL(54), DECYL(56); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+OCTYL(54)=DECYL(56) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #20; RMG #94 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), UDECYL(57); NONYL(55), UDECYL(57); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+NONYL(55)=UDECYL(57) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #21; RMG #99 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A3yl(61); BENZYL(58), A3yl(61); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CbHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+BENZYL(58)=A3yl(61) 2.040e+04 2.410 9.590 - -! Reaction index: Chemkin #22; RMG #101 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A4yl(62); EBZYL(59), A4yl(62); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+EBZYL(59)=A4yl(62) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #23; RMG #103 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A5yl(63); A3yl(61), A5yl(63); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A3yl(61)=A5yl(63) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #24; RMG #105 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A6yl(64); A4yl(62), A6yl(64); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A4yl(62)=A6yl(64) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #25; RMG #107 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A7yl(65); A5yl(63), A7yl(65); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A5yl(63)=A7yl(65) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #26; RMG #109 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A8yl(66); A6yl(64), A8yl(66); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A6yl(64)=A8yl(66) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #27; RMG #111 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A9yl(67); A7yl(65), A9yl(67); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A7yl(65)=A9yl(67) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #28; RMG #113 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), A10yl(68); A8yl(66), A10yl(68); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A8yl(66)=A10yl(68) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #29; RMG #115 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), C17H27(78); A9yl(67), C17H27(78); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A9yl(67)=C17H27(78) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #30; RMG #116 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD10(23)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #31; RMG #117 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD9(22)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #32; RMG #118 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD8(21)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #33; RMG #119 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD7(20)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #34; RMG #120 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD6(19)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #35; RMG #121 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD5(18)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #36; RMG #122 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD4(17)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #37; RMG #123 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD3(16)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #38; RMG #124 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD2(15)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #39; RMG #125 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/NonDeC;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD11(24)+C1(26) 1.606e-02 4.340 6.000 - -! Reaction index: Chemkin #40; RMG #126 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/CbCs;C_methyl] -! Multiplied by reaction path degeneracy 2 -PDD(1)+METHYL(47)=RAD1(14)+C1(26) 5.160e-03 4.340 4.800 - -! Reaction index: Chemkin #41; RMG #127 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -RAD12(25)+C1(26)=PDD(1)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #42; RMG #131 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD10(23)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #43; RMG #132 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD9(22)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #44; RMG #133 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD8(21)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #45; RMG #134 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD7(20)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #46; RMG #135 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD6(19)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #47; RMG #136 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD5(18)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #48; RMG #137 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD4(17)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #49; RMG #138 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD3(16)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #50; RMG #139 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD2(15)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #51; RMG #140 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); ETHYL(48), C2(27); -! Estimated using template [C/H2/NonDeC;C_rad/H2/Cs] for rate rule [C/H2/NonDeC;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD11(24)+C2(27) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #52; RMG #141 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); ETHYL(48), C2(27); -! Estimated using template [C/H2/CbCs;C_rad/H2/Cs] for rate rule [C/H2/CbCs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -PDD(1)+ETHYL(48)=RAD1(14)+C2(27) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #53; RMG #142 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C2(27)=PDD(1)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #54; RMG #146 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD10(23)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #55; RMG #147 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD9(22)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #56; RMG #148 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD8(21)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #57; RMG #149 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD7(20)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #58; RMG #150 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD6(19)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #59; RMG #151 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD5(18)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #60; RMG #152 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD4(17)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #61; RMG #153 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD3(16)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #62; RMG #154 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD2(15)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #63; RMG #155 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD11(24)+C3(28) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #64; RMG #156 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PROPYL(49)=RAD1(14)+C3(28) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #65; RMG #157 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD12(25); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -PDD(1)+PROPYL(49)=RAD12(25)+C3(28) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #66; RMG #161 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD10(23)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #67; RMG #162 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD9(22)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #68; RMG #163 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD8(21)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #69; RMG #164 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD7(20)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #70; RMG #165 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD6(19)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #71; RMG #166 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD5(18)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #72; RMG #167 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD4(17)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #73; RMG #168 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD3(16)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #74; RMG #169 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD2(15)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #75; RMG #170 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD11(24)+C4(29) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #76; RMG #171 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BUTYL(50)=RAD1(14)+C4(29) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #77; RMG #172 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C4(29)=PDD(1)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #78; RMG #176 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD10(23)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #79; RMG #177 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD9(22)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #80; RMG #178 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD8(21)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #81; RMG #179 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD7(20)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #82; RMG #180 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD6(19)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #83; RMG #181 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD5(18)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #84; RMG #182 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD4(17)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #85; RMG #183 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD3(16)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #86; RMG #184 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD2(15)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #87; RMG #185 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD11(24)+C5(30) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #88; RMG #186 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+PENTYL(51)=RAD1(14)+C5(30) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #89; RMG #187 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C5(30)=PDD(1)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #90; RMG #191 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD10(23)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #91; RMG #192 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD9(22)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #92; RMG #193 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD8(21)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #93; RMG #194 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD7(20)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #94; RMG #195 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD6(19)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #95; RMG #196 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD5(18)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #96; RMG #197 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD4(17)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #97; RMG #198 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD3(16)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #98; RMG #199 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD2(15)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #99; RMG #200 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD11(24)+C6(31) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #100; RMG #201 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEXYL(52)=RAD1(14)+C6(31) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #101; RMG #202 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C6(31)=PDD(1)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #102; RMG #206 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD10(23)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #103; RMG #207 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD9(22)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #104; RMG #208 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD8(21)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #105; RMG #209 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD7(20)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #106; RMG #210 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD6(19)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #107; RMG #211 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD5(18)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #108; RMG #212 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD4(17)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #109; RMG #213 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD3(16)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #110; RMG #214 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD2(15)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #111; RMG #215 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD11(24)+C7(32) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #112; RMG #216 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+HEPTYL(53)=RAD1(14)+C7(32) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #113; RMG #217 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C7(32)=PDD(1)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #114; RMG #221 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD10(23)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #115; RMG #222 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD9(22)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #116; RMG #223 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD8(21)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #117; RMG #224 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD7(20)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #118; RMG #225 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD6(19)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #119; RMG #226 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD5(18)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #120; RMG #227 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD4(17)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #121; RMG #228 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD3(16)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #122; RMG #229 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD2(15)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #123; RMG #230 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD11(24)+C8(33) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #124; RMG #231 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+OCTYL(54)=RAD1(14)+C8(33) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #125; RMG #232 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C8(33)=PDD(1)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #126; RMG #236 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD10(23)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #127; RMG #237 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD9(22)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #128; RMG #238 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD8(21)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #129; RMG #239 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD7(20)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #130; RMG #240 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD6(19)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #131; RMG #241 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD5(18)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #132; RMG #242 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD4(17)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #133; RMG #243 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD3(16)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #134; RMG #244 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD2(15)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #135; RMG #245 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD11(24)+C9(34) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #136; RMG #246 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+NONYL(55)=RAD1(14)+C9(34) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #137; RMG #247 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C9(34)=PDD(1)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #138; RMG #251 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD10(23)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #139; RMG #252 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD9(22)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #140; RMG #253 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD8(21)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #141; RMG #254 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD7(20)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #142; RMG #255 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD6(19)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #143; RMG #256 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD5(18)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #144; RMG #257 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD4(17)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #145; RMG #258 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD3(16)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #146; RMG #259 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD2(15)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #147; RMG #260 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD11(24)+C10(35) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #148; RMG #261 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+DECYL(56)=RAD1(14)+C10(35) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #149; RMG #262 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C10(35)=PDD(1)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #150; RMG #266 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD10(23)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #151; RMG #267 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD9(22)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #152; RMG #268 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD8(21)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #153; RMG #269 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD7(20)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #154; RMG #270 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD6(19)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #155; RMG #271 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD5(18)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #156; RMG #272 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD4(17)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #157; RMG #273 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD3(16)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #158; RMG #274 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD2(15)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #159; RMG #275 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD11(24)+C11(36) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #160; RMG #276 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+UDECYL(57)=RAD1(14)+C11(36) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #161; RMG #277 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -RAD12(25)+C11(36)=PDD(1)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #162; RMG #281 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD10(23)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #163; RMG #282 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD9(22)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #164; RMG #283 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD8(21)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #165; RMG #284 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD7(20)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #166; RMG #285 -! Template reaction: H_Abstraction -! Flux pairs: RAD6(19), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD6(19)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #167; RMG #286 -! Template reaction: H_Abstraction -! Flux pairs: RAD5(18), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD5(18)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #168; RMG #287 -! Template reaction: H_Abstraction -! Flux pairs: RAD4(17), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD4(17)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #169; RMG #288 -! Template reaction: H_Abstraction -! Flux pairs: RAD3(16), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD3(16)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #170; RMG #289 -! Template reaction: H_Abstraction -! Flux pairs: RAD2(15), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD2(15)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #171; RMG #290 -! Template reaction: H_Abstraction -! Flux pairs: RAD11(24), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD11(24)=PDD(1)+BENZYL(58) 1.008e-03 4.340 4.700 - -! Reaction index: Chemkin #172; RMG #291 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cd] -! Multiplied by reaction path degeneracy 2 -PDD(1)+BENZYL(58)=TOLUENE(2)+RAD1(14) 2.980e-03 4.340 12.500 - -! Reaction index: Chemkin #173; RMG #292 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); TOLUENE(2), BENZYL(58); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+RAD12(25)=PDD(1)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #174; RMG #326 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #175; RMG #327 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #176; RMG #328 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #177; RMG #329 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #178; RMG #330 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #179; RMG #331 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #180; RMG #332 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #181; RMG #333 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #182; RMG #334 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #183; RMG #335 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #184; RMG #336 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+EBZYL(59)=ETHBENZ(4)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #185; RMG #337 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); ETHBENZ(4), EBZYL(59); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+RAD12(25)=PDD(1)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #186; RMG #341 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #187; RMG #342 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #188; RMG #343 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #189; RMG #344 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #190; RMG #345 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #191; RMG #346 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #192; RMG #347 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #193; RMG #348 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #194; RMG #349 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #195; RMG #350 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #196; RMG #351 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A3yl(61)=BENZ3(5)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #197; RMG #352 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ3(5), A3yl(61); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ3(5)+RAD12(25)=PDD(1)+A3yl(61) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #198; RMG #356 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #199; RMG #357 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #200; RMG #358 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #201; RMG #359 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #202; RMG #360 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #203; RMG #361 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #204; RMG #362 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #205; RMG #363 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #206; RMG #364 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #207; RMG #365 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #208; RMG #366 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A4yl(62)=BENZ4(6)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #209; RMG #367 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ4(6), A4yl(62); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ4(6)+RAD12(25)=PDD(1)+A4yl(62) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #210; RMG #371 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #211; RMG #372 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #212; RMG #373 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #213; RMG #374 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #214; RMG #375 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #215; RMG #376 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #216; RMG #377 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #217; RMG #378 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #218; RMG #379 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #219; RMG #380 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #220; RMG #381 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A5yl(63)=BENZ5(7)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #221; RMG #382 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ5(7), A5yl(63); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ5(7)+RAD12(25)=PDD(1)+A5yl(63) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #222; RMG #386 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #223; RMG #387 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #224; RMG #388 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #225; RMG #389 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #226; RMG #390 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #227; RMG #391 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #228; RMG #392 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #229; RMG #393 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #230; RMG #394 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #231; RMG #395 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #232; RMG #396 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A6yl(64)=BENZ6(8)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #233; RMG #397 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ6(8), A6yl(64); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+RAD12(25)=PDD(1)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #234; RMG #401 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #235; RMG #402 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #236; RMG #403 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #237; RMG #404 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #238; RMG #405 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #239; RMG #406 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #240; RMG #407 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #241; RMG #408 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #242; RMG #409 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #243; RMG #410 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #244; RMG #411 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A7yl(65)=BENZ7(9)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #245; RMG #412 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ7(9), A7yl(65); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+RAD12(25)=PDD(1)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #246; RMG #416 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #247; RMG #417 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #248; RMG #418 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #249; RMG #419 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #250; RMG #420 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #251; RMG #421 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #252; RMG #422 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #253; RMG #423 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #254; RMG #424 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #255; RMG #425 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #256; RMG #426 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A8yl(66)=BENZ8(10)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #257; RMG #427 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ8(10), A8yl(66); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+RAD12(25)=PDD(1)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #258; RMG #431 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #259; RMG #432 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #260; RMG #433 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #261; RMG #434 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #262; RMG #435 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #263; RMG #436 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #264; RMG #437 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #265; RMG #438 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #266; RMG #439 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #267; RMG #440 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #268; RMG #441 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A9yl(67)=BENZ9(11)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #269; RMG #442 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ9(11), A9yl(67); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ9(11)+RAD12(25)=PDD(1)+A9yl(67) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #270; RMG #446 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #271; RMG #447 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #272; RMG #448 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #273; RMG #449 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #274; RMG #450 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #275; RMG #451 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #276; RMG #452 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #277; RMG #453 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #278; RMG #454 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #279; RMG #455 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #280; RMG #456 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+A10yl(68)=BENZ10(12)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #281; RMG #457 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD12(25); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -PDD(1)+A10yl(68)=BENZ10(12)+RAD12(25) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #282; RMG #461 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD10(23); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #283; RMG #462 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD9(22); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #284; RMG #463 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD8(21); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #285; RMG #464 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD7(20); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #286; RMG #465 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD6(19); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #287; RMG #466 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD5(18); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #288; RMG #467 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD4(17); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD4(17) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #289; RMG #468 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD3(16); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #290; RMG #469 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD2(15); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #291; RMG #470 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #292; RMG #471 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD1(14); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+C17H27(78)=BENZ11(13)+RAD1(14) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #293; RMG #472 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+RAD12(25)=PDD(1)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #294; RMG #476 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C2(27); METHYL(47), C2(27); -! Exact match found for rate rule [C_methyl;C_methyl] -METHYL(47)+METHYL(47)=C2(27) 8.260e+17 -1.400 1.000 - -! Reaction index: Chemkin #295; RMG #477 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C3(28); ETHYL(48), C3(28); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+ETHYL(48)=C3(28) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #296; RMG #478 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -METHYL(47)+ETHYL(48)=C1(26)+C2ene(37) 6.570e+14 -0.680 0.000 - -! Reaction index: Chemkin #297; RMG #479 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C4(29); PROPYL(49), C4(29); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+PROPYL(49)=C4(29) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #298; RMG #480 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+PROPYL(49)=C1(26)+C3ene(38) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #299; RMG #481 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C5(30); BUTYL(50), C5(30); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+BUTYL(50)=C5(30) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #300; RMG #482 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+BUTYL(50)=C1(26)+C4ene(39) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #301; RMG #483 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C6(31); PENTYL(51), C6(31); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+PENTYL(51)=C6(31) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #302; RMG #484 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+PENTYL(51)=C1(26)+C5ene(40) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #303; RMG #485 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C7(32); HEXYL(52), C7(32); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+HEXYL(52)=C7(32) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #304; RMG #486 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+HEXYL(52)=C1(26)+C6ene(41) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #305; RMG #487 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C8(33); HEPTYL(53), C8(33); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+HEPTYL(53)=C8(33) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #306; RMG #488 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+HEPTYL(53)=C1(26)+C7ene(42) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #307; RMG #489 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C9(34); OCTYL(54), C9(34); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+OCTYL(54)=C9(34) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #308; RMG #490 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+OCTYL(54)=C1(26)+C8ene(43) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #309; RMG #491 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C10(35); NONYL(55), C10(35); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+NONYL(55)=C10(35) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #310; RMG #492 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+NONYL(55)=C1(26)+C9ene(44) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #311; RMG #493 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), C11(36); DECYL(56), C11(36); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+DECYL(56)=C11(36) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #312; RMG #494 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+DECYL(56)=C1(26)+C10ene(45) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #313; RMG #496 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+UDECYL(57)=C1(26)+C11ene(46) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #314; RMG #497 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), ETHBENZ(4); BENZYL(58), ETHBENZ(4); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cd] -METHYL(47)+BENZYL(58)=ETHBENZ(4) 1.020e+14 -0.320 -0.130 - -! Reaction index: Chemkin #315; RMG #501 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ3(5); EBZYL(59), BENZ3(5); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+EBZYL(59)=BENZ3(5) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #316; RMG #502 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); EBZYL(59), STYRENE(3); -! Estimated using template [C_methyl;Cpri_Rrad] for rate rule [C_methyl;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+EBZYL(59)=STYRENE(3)+C1(26) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #317; RMG #503 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ4(6); A3yl(61), BENZ4(6); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A3yl(61)=BENZ4(6) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #318; RMG #504 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A3yl(61)=C1(26)+A3ene(69) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #319; RMG #505 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ5(7); A4yl(62), BENZ5(7); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A4yl(62)=BENZ5(7) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #320; RMG #506 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A4yl(62)=C1(26)+A4ene(70) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #321; RMG #507 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ6(8); A5yl(63), BENZ6(8); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A5yl(63)=BENZ6(8) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #322; RMG #508 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A5yl(63)=C1(26)+A5ene(71) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #323; RMG #509 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ7(9); A6yl(64), BENZ7(9); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A6yl(64)=BENZ7(9) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #324; RMG #510 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A6yl(64)=C1(26)+A6ene(72) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #325; RMG #511 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ8(10); A7yl(65), BENZ8(10); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A7yl(65)=BENZ8(10) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #326; RMG #512 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A7yl(65)=C1(26)+A7ene(73) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #327; RMG #513 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ9(11); A8yl(66), BENZ9(11); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A8yl(66)=BENZ9(11) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #328; RMG #514 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A8yl(66)=C1(26)+A8ene(74) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #329; RMG #515 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ10(12); A9yl(67), BENZ10(12); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A9yl(67)=BENZ10(12) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #330; RMG #516 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A9yl(67)=C1(26)+A9ene(75) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #331; RMG #517 -! Template reaction: R_Recombination -! Flux pairs: METHYL(47), BENZ11(13); A10yl(68), BENZ11(13); -! Exact match found for rate rule [C_methyl;C_rad/H2/Cs] -METHYL(47)+A10yl(68)=BENZ11(13) 3.370e+13 0.000 0.000 - -! Reaction index: Chemkin #332; RMG #518 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_methyl;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -METHYL(47)+A10yl(68)=C1(26)+A10ene(76) 2.300e+13 -0.320 0.000 - -! Reaction index: Chemkin #333; RMG #520 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C4(29); ETHYL(48), C4(29); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+ETHYL(48)=C4(29) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #334; RMG #521 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+ETHYL(48)=C2(27)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #335; RMG #522 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C5(30); PROPYL(49), C5(30); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+PROPYL(49)=C5(30) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #336; RMG #523 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+PROPYL(49)=C2(27)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #337; RMG #524 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); PROPYL(49), C3(28); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+PROPYL(49)=C3(28)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #338; RMG #525 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C6(31); BUTYL(50), C6(31); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+BUTYL(50)=C6(31) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #339; RMG #526 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+BUTYL(50)=C2(27)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #340; RMG #527 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); BUTYL(50), C4(29); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+BUTYL(50)=C4(29)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #341; RMG #528 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C7(32); PENTYL(51), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+PENTYL(51)=C7(32) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #342; RMG #529 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+PENTYL(51)=C2(27)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #343; RMG #530 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); PENTYL(51), C5(30); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+PENTYL(51)=C5(30)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #344; RMG #531 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C8(33); HEXYL(52), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+HEXYL(52)=C8(33) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #345; RMG #532 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+HEXYL(52)=C2(27)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #346; RMG #533 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); HEXYL(52), C6(31); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+HEXYL(52)=C6(31)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #347; RMG #534 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C9(34); HEPTYL(53), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+HEPTYL(53)=C9(34) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #348; RMG #535 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+HEPTYL(53)=C2(27)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #349; RMG #536 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); HEPTYL(53), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+HEPTYL(53)=C7(32)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #350; RMG #537 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C10(35); OCTYL(54), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+OCTYL(54)=C10(35) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #351; RMG #538 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+OCTYL(54)=C2(27)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #352; RMG #539 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); OCTYL(54), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+OCTYL(54)=C8(33)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #353; RMG #540 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), C11(36); NONYL(55), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+NONYL(55)=C11(36) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #354; RMG #541 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+NONYL(55)=C2(27)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #355; RMG #542 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+NONYL(55)=C9(34)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #356; RMG #544 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+DECYL(56)=C2(27)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #357; RMG #545 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+DECYL(56)=C10(35)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #358; RMG #547 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+UDECYL(57)=C2(27)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #359; RMG #548 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+UDECYL(57)=C11(36)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #360; RMG #549 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ3(5); BENZYL(58), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -ETHYL(48)+BENZYL(58)=BENZ3(5) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #361; RMG #550 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+BENZYL(58)=TOLUENE(2)+C2ene(37) 6.870e+13 -0.350 -0.130 - -! Reaction index: Chemkin #362; RMG #556 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ4(6); EBZYL(59), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+EBZYL(59)=BENZ4(6) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #363; RMG #557 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+EBZYL(59)=STYRENE(3)+C2(27) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #364; RMG #558 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+EBZYL(59)=ETHBENZ(4)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #365; RMG #559 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ5(7); A3yl(61), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A3yl(61)=BENZ5(7) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #366; RMG #560 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A3yl(61)=C2(27)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #367; RMG #561 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A3yl(61)=BENZ3(5)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #368; RMG #562 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ6(8); A4yl(62), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A4yl(62)=BENZ6(8) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #369; RMG #563 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A4yl(62)=C2(27)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #370; RMG #564 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A4yl(62)=BENZ4(6)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #371; RMG #565 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ7(9); A5yl(63), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A5yl(63)=BENZ7(9) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #372; RMG #566 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A5yl(63)=C2(27)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #373; RMG #567 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A5yl(63)=BENZ5(7)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #374; RMG #568 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ8(10); A6yl(64), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A6yl(64)=BENZ8(10) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #375; RMG #569 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A6yl(64)=C2(27)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #376; RMG #570 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A6yl(64)=BENZ6(8)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #377; RMG #571 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ9(11); A7yl(65), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A7yl(65)=BENZ9(11) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #378; RMG #572 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A7yl(65)=C2(27)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #379; RMG #573 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A7yl(65)=BENZ7(9)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #380; RMG #574 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ10(12); A8yl(66), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A8yl(66)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #381; RMG #575 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A8yl(66)=C2(27)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #382; RMG #576 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A8yl(66)=BENZ8(10)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #383; RMG #577 -! Template reaction: R_Recombination -! Flux pairs: ETHYL(48), BENZ11(13); A9yl(67), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -ETHYL(48)+A9yl(67)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #384; RMG #578 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A9yl(67)=C2(27)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #385; RMG #579 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A9yl(67)=BENZ9(11)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #386; RMG #580 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -ETHYL(48)+A10yl(68)=C2(27)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #387; RMG #581 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+A10yl(68)=BENZ10(12)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #388; RMG #584 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2ene(37); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+C17H27(78)=BENZ11(13)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #389; RMG #585 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), C6(31); PROPYL(49), C6(31); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+PROPYL(49)=C6(31) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #390; RMG #586 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+PROPYL(49)=C3(28)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #391; RMG #587 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), C7(32); BUTYL(50), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+BUTYL(50)=C7(32) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #392; RMG #588 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+BUTYL(50)=C3(28)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #393; RMG #589 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); BUTYL(50), C4(29); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+BUTYL(50)=C4(29)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #394; RMG #590 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), C8(33); PENTYL(51), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+PENTYL(51)=C8(33) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #395; RMG #591 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+PENTYL(51)=C3(28)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #396; RMG #592 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); PENTYL(51), C5(30); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+PENTYL(51)=C5(30)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #397; RMG #593 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), C9(34); HEXYL(52), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+HEXYL(52)=C9(34) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #398; RMG #594 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+HEXYL(52)=C3(28)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #399; RMG #595 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); HEXYL(52), C6(31); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+HEXYL(52)=C6(31)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #400; RMG #596 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), C10(35); HEPTYL(53), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+HEPTYL(53)=C10(35) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #401; RMG #597 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+HEPTYL(53)=C3(28)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #402; RMG #598 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); HEPTYL(53), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+HEPTYL(53)=C7(32)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #403; RMG #599 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), C11(36); OCTYL(54), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+OCTYL(54)=C11(36) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #404; RMG #600 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+OCTYL(54)=C3(28)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #405; RMG #601 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); OCTYL(54), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+OCTYL(54)=C8(33)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #406; RMG #603 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+NONYL(55)=C3(28)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #407; RMG #604 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+NONYL(55)=C9(34)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #408; RMG #606 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+DECYL(56)=C3(28)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #409; RMG #607 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+DECYL(56)=C10(35)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #410; RMG #609 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+UDECYL(57)=C3(28)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #411; RMG #610 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+UDECYL(57)=C11(36)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #412; RMG #611 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ4(6); BENZYL(58), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -PROPYL(49)+BENZYL(58)=BENZ4(6) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #413; RMG #612 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+BENZYL(58)=TOLUENE(2)+C3ene(38) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #414; RMG #618 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ5(7); EBZYL(59), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+EBZYL(59)=BENZ5(7) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #415; RMG #619 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+EBZYL(59)=STYRENE(3)+C3(28) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #416; RMG #620 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+EBZYL(59)=ETHBENZ(4)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #417; RMG #621 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ6(8); A3yl(61), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A3yl(61)=BENZ6(8) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #418; RMG #622 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A3yl(61)=C3(28)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #419; RMG #623 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A3yl(61)=BENZ3(5)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #420; RMG #624 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ7(9); A4yl(62), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A4yl(62)=BENZ7(9) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #421; RMG #625 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A4yl(62)=C3(28)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #422; RMG #626 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A4yl(62)=BENZ4(6)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #423; RMG #627 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ8(10); A5yl(63), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A5yl(63)=BENZ8(10) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #424; RMG #628 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A5yl(63)=C3(28)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #425; RMG #629 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A5yl(63)=BENZ5(7)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #426; RMG #630 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ9(11); A6yl(64), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A6yl(64)=BENZ9(11) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #427; RMG #631 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A6yl(64)=C3(28)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #428; RMG #632 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A6yl(64)=BENZ6(8)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #429; RMG #633 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ10(12); A7yl(65), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A7yl(65)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #430; RMG #634 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A7yl(65)=C3(28)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #431; RMG #635 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A7yl(65)=BENZ7(9)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #432; RMG #636 -! Template reaction: R_Recombination -! Flux pairs: PROPYL(49), BENZ11(13); A8yl(66), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PROPYL(49)+A8yl(66)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #433; RMG #637 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A8yl(66)=C3(28)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #434; RMG #638 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A8yl(66)=BENZ8(10)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #435; RMG #639 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A9yl(67)=C3(28)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #436; RMG #640 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A9yl(67)=BENZ9(11)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #437; RMG #642 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A10yl(68)=C3(28)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #438; RMG #643 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+A10yl(68)=BENZ10(12)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #439; RMG #646 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3ene(38); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+C17H27(78)=BENZ11(13)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #440; RMG #647 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), C8(33); BUTYL(50), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+BUTYL(50)=C8(33) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #441; RMG #648 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+BUTYL(50)=C4(29)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #442; RMG #649 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), C9(34); PENTYL(51), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+PENTYL(51)=C9(34) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #443; RMG #650 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+PENTYL(51)=C4(29)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #444; RMG #651 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); PENTYL(51), C5(30); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+PENTYL(51)=C5(30)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #445; RMG #652 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), C10(35); HEXYL(52), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+HEXYL(52)=C10(35) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #446; RMG #653 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+HEXYL(52)=C4(29)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #447; RMG #654 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); HEXYL(52), C6(31); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+HEXYL(52)=C6(31)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #448; RMG #655 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), C11(36); HEPTYL(53), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+HEPTYL(53)=C11(36) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #449; RMG #656 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+HEPTYL(53)=C4(29)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #450; RMG #657 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); HEPTYL(53), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+HEPTYL(53)=C7(32)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #451; RMG #659 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+OCTYL(54)=C4(29)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #452; RMG #660 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); OCTYL(54), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+OCTYL(54)=C8(33)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #453; RMG #662 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+NONYL(55)=C4(29)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #454; RMG #663 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+NONYL(55)=C9(34)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #455; RMG #665 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+DECYL(56)=C4(29)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #456; RMG #666 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+DECYL(56)=C10(35)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #457; RMG #668 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+UDECYL(57)=C4(29)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #458; RMG #669 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+UDECYL(57)=C11(36)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #459; RMG #670 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ5(7); BENZYL(58), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -BUTYL(50)+BENZYL(58)=BENZ5(7) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #460; RMG #671 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+BENZYL(58)=TOLUENE(2)+C4ene(39) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #461; RMG #677 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ6(8); EBZYL(59), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+EBZYL(59)=BENZ6(8) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #462; RMG #678 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+EBZYL(59)=STYRENE(3)+C4(29) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #463; RMG #679 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+EBZYL(59)=ETHBENZ(4)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #464; RMG #680 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ7(9); A3yl(61), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+A3yl(61)=BENZ7(9) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #465; RMG #681 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A3yl(61)=C4(29)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #466; RMG #682 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A3yl(61)=BENZ3(5)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #467; RMG #683 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ8(10); A4yl(62), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+A4yl(62)=BENZ8(10) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #468; RMG #684 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A4yl(62)=C4(29)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #469; RMG #685 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A4yl(62)=BENZ4(6)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #470; RMG #686 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ9(11); A5yl(63), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+A5yl(63)=BENZ9(11) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #471; RMG #687 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A5yl(63)=C4(29)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #472; RMG #688 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A5yl(63)=BENZ5(7)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #473; RMG #689 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ10(12); A6yl(64), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+A6yl(64)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #474; RMG #690 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A6yl(64)=C4(29)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #475; RMG #691 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A6yl(64)=BENZ6(8)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #476; RMG #692 -! Template reaction: R_Recombination -! Flux pairs: BUTYL(50), BENZ11(13); A7yl(65), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -BUTYL(50)+A7yl(65)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #477; RMG #693 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A7yl(65)=C4(29)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #478; RMG #694 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A7yl(65)=BENZ7(9)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #479; RMG #695 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A8yl(66)=C4(29)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #480; RMG #696 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A8yl(66)=BENZ8(10)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #481; RMG #698 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A9yl(67)=C4(29)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #482; RMG #699 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A9yl(67)=BENZ9(11)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #483; RMG #701 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A10yl(68)=C4(29)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #484; RMG #702 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+A10yl(68)=BENZ10(12)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #485; RMG #705 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4ene(39); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+C17H27(78)=BENZ11(13)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #486; RMG #706 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), C10(35); PENTYL(51), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+PENTYL(51)=C10(35) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #487; RMG #707 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+PENTYL(51)=C5(30)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #488; RMG #708 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), C11(36); HEXYL(52), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+HEXYL(52)=C11(36) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #489; RMG #709 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+HEXYL(52)=C5(30)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #490; RMG #710 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); HEXYL(52), C6(31); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+HEXYL(52)=C6(31)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #491; RMG #712 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+HEPTYL(53)=C5(30)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #492; RMG #713 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); HEPTYL(53), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+HEPTYL(53)=C7(32)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #493; RMG #715 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+OCTYL(54)=C5(30)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #494; RMG #716 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); OCTYL(54), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+OCTYL(54)=C8(33)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #495; RMG #718 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+NONYL(55)=C5(30)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #496; RMG #719 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+NONYL(55)=C9(34)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #497; RMG #721 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+DECYL(56)=C5(30)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #498; RMG #722 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+DECYL(56)=C10(35)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #499; RMG #724 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+UDECYL(57)=C5(30)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #500; RMG #725 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+UDECYL(57)=C11(36)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #501; RMG #726 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), BENZ6(8); BENZYL(58), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -PENTYL(51)+BENZYL(58)=BENZ6(8) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #502; RMG #727 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+BENZYL(58)=TOLUENE(2)+C5ene(40) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #503; RMG #733 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), BENZ7(9); EBZYL(59), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+EBZYL(59)=BENZ7(9) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #504; RMG #734 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+EBZYL(59)=STYRENE(3)+C5(30) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #505; RMG #735 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+EBZYL(59)=ETHBENZ(4)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #506; RMG #736 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), BENZ8(10); A3yl(61), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+A3yl(61)=BENZ8(10) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #507; RMG #737 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A3yl(61)=C5(30)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #508; RMG #738 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A3yl(61)=BENZ3(5)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #509; RMG #739 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), BENZ9(11); A4yl(62), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+A4yl(62)=BENZ9(11) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #510; RMG #740 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A4yl(62)=C5(30)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #511; RMG #741 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A4yl(62)=BENZ4(6)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #512; RMG #742 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), BENZ10(12); A5yl(63), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+A5yl(63)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #513; RMG #743 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A5yl(63)=C5(30)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #514; RMG #744 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A5yl(63)=BENZ5(7)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #515; RMG #745 -! Template reaction: R_Recombination -! Flux pairs: PENTYL(51), BENZ11(13); A6yl(64), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -PENTYL(51)+A6yl(64)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #516; RMG #746 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A6yl(64)=C5(30)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #517; RMG #747 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A6yl(64)=BENZ6(8)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #518; RMG #748 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A7yl(65)=C5(30)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #519; RMG #749 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A7yl(65)=BENZ7(9)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #520; RMG #751 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A8yl(66)=C5(30)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #521; RMG #752 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A8yl(66)=BENZ8(10)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #522; RMG #754 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A9yl(67)=C5(30)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #523; RMG #755 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A9yl(67)=BENZ9(11)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #524; RMG #757 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A10yl(68)=C5(30)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #525; RMG #758 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+A10yl(68)=BENZ10(12)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #526; RMG #761 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5ene(40); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+C17H27(78)=BENZ11(13)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #527; RMG #763 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+HEXYL(52)=C6(31)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #528; RMG #765 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+HEPTYL(53)=C6(31)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #529; RMG #766 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); HEPTYL(53), C7(32); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+HEPTYL(53)=C7(32)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #530; RMG #768 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+OCTYL(54)=C6(31)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #531; RMG #769 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); OCTYL(54), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+OCTYL(54)=C8(33)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #532; RMG #771 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+NONYL(55)=C6(31)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #533; RMG #772 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+NONYL(55)=C9(34)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #534; RMG #774 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+DECYL(56)=C6(31)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #535; RMG #775 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+DECYL(56)=C10(35)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #536; RMG #777 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+UDECYL(57)=C6(31)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #537; RMG #778 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+UDECYL(57)=C11(36)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #538; RMG #779 -! Template reaction: R_Recombination -! Flux pairs: HEXYL(52), BENZ7(9); BENZYL(58), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -HEXYL(52)+BENZYL(58)=BENZ7(9) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #539; RMG #780 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+BENZYL(58)=TOLUENE(2)+C6ene(41) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #540; RMG #786 -! Template reaction: R_Recombination -! Flux pairs: HEXYL(52), BENZ8(10); EBZYL(59), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEXYL(52)+EBZYL(59)=BENZ8(10) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #541; RMG #787 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+EBZYL(59)=STYRENE(3)+C6(31) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #542; RMG #788 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+EBZYL(59)=ETHBENZ(4)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #543; RMG #789 -! Template reaction: R_Recombination -! Flux pairs: HEXYL(52), BENZ9(11); A3yl(61), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEXYL(52)+A3yl(61)=BENZ9(11) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #544; RMG #790 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A3yl(61)=C6(31)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #545; RMG #791 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A3yl(61)=BENZ3(5)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #546; RMG #792 -! Template reaction: R_Recombination -! Flux pairs: HEXYL(52), BENZ10(12); A4yl(62), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEXYL(52)+A4yl(62)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #547; RMG #793 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A4yl(62)=C6(31)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #548; RMG #794 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A4yl(62)=BENZ4(6)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #549; RMG #795 -! Template reaction: R_Recombination -! Flux pairs: HEXYL(52), BENZ11(13); A5yl(63), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEXYL(52)+A5yl(63)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #550; RMG #796 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A5yl(63)=C6(31)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #551; RMG #797 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A5yl(63)=BENZ5(7)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #552; RMG #798 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A6yl(64)=C6(31)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #553; RMG #799 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A6yl(64)=BENZ6(8)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #554; RMG #801 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A7yl(65)=C6(31)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #555; RMG #802 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A7yl(65)=BENZ7(9)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #556; RMG #804 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A8yl(66)=C6(31)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #557; RMG #805 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A8yl(66)=BENZ8(10)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #558; RMG #807 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A9yl(67)=C6(31)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #559; RMG #808 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A9yl(67)=BENZ9(11)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #560; RMG #810 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A10yl(68)=C6(31)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #561; RMG #811 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+A10yl(68)=BENZ10(12)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #562; RMG #814 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6ene(41); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+C17H27(78)=BENZ11(13)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #563; RMG #816 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+HEPTYL(53)=C7(32)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #564; RMG #818 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+OCTYL(54)=C7(32)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #565; RMG #819 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); OCTYL(54), C8(33); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+OCTYL(54)=C8(33)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #566; RMG #821 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+NONYL(55)=C7(32)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #567; RMG #822 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+NONYL(55)=C9(34)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #568; RMG #824 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+DECYL(56)=C7(32)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #569; RMG #825 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+DECYL(56)=C10(35)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #570; RMG #827 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+UDECYL(57)=C7(32)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #571; RMG #828 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+UDECYL(57)=C11(36)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #572; RMG #829 -! Template reaction: R_Recombination -! Flux pairs: HEPTYL(53), BENZ8(10); BENZYL(58), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -HEPTYL(53)+BENZYL(58)=BENZ8(10) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #573; RMG #830 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+BENZYL(58)=TOLUENE(2)+C7ene(42) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #574; RMG #836 -! Template reaction: R_Recombination -! Flux pairs: HEPTYL(53), BENZ9(11); EBZYL(59), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEPTYL(53)+EBZYL(59)=BENZ9(11) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #575; RMG #837 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+EBZYL(59)=STYRENE(3)+C7(32) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #576; RMG #838 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+EBZYL(59)=ETHBENZ(4)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #577; RMG #839 -! Template reaction: R_Recombination -! Flux pairs: HEPTYL(53), BENZ10(12); A3yl(61), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEPTYL(53)+A3yl(61)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #578; RMG #840 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A3yl(61)=C7(32)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #579; RMG #841 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A3yl(61)=BENZ3(5)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #580; RMG #842 -! Template reaction: R_Recombination -! Flux pairs: HEPTYL(53), BENZ11(13); A4yl(62), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -HEPTYL(53)+A4yl(62)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #581; RMG #843 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A4yl(62)=C7(32)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #582; RMG #844 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A4yl(62)=BENZ4(6)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #583; RMG #845 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A5yl(63)=C7(32)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #584; RMG #846 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A5yl(63)=BENZ5(7)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #585; RMG #848 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A6yl(64)=C7(32)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #586; RMG #849 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A6yl(64)=BENZ6(8)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #587; RMG #851 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A7yl(65)=C7(32)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #588; RMG #852 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A7yl(65)=BENZ7(9)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #589; RMG #854 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A8yl(66)=C7(32)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #590; RMG #855 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A8yl(66)=BENZ8(10)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #591; RMG #857 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A9yl(67)=C7(32)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #592; RMG #858 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A9yl(67)=BENZ9(11)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #593; RMG #860 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A10yl(68)=C7(32)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #594; RMG #861 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+A10yl(68)=BENZ10(12)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #595; RMG #864 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7ene(42); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+C17H27(78)=BENZ11(13)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #596; RMG #866 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+OCTYL(54)=C8(33)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #597; RMG #868 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+NONYL(55)=C8(33)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #598; RMG #869 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); NONYL(55), C9(34); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+NONYL(55)=C9(34)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #599; RMG #871 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+DECYL(56)=C8(33)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #600; RMG #872 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+DECYL(56)=C10(35)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #601; RMG #874 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+UDECYL(57)=C8(33)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #602; RMG #875 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+UDECYL(57)=C11(36)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #603; RMG #876 -! Template reaction: R_Recombination -! Flux pairs: OCTYL(54), BENZ9(11); BENZYL(58), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -OCTYL(54)+BENZYL(58)=BENZ9(11) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #604; RMG #877 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+BENZYL(58)=TOLUENE(2)+C8ene(43) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #605; RMG #883 -! Template reaction: R_Recombination -! Flux pairs: OCTYL(54), BENZ10(12); EBZYL(59), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -OCTYL(54)+EBZYL(59)=BENZ10(12) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #606; RMG #884 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+EBZYL(59)=STYRENE(3)+C8(33) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #607; RMG #885 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+EBZYL(59)=ETHBENZ(4)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #608; RMG #886 -! Template reaction: R_Recombination -! Flux pairs: OCTYL(54), BENZ11(13); A3yl(61), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -OCTYL(54)+A3yl(61)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #609; RMG #887 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A3yl(61)=C8(33)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #610; RMG #888 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A3yl(61)=BENZ3(5)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #611; RMG #889 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A4yl(62)=C8(33)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #612; RMG #890 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A4yl(62)=BENZ4(6)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #613; RMG #892 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A5yl(63)=C8(33)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #614; RMG #893 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A5yl(63)=BENZ5(7)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #615; RMG #895 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A6yl(64)=C8(33)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #616; RMG #896 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A6yl(64)=BENZ6(8)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #617; RMG #898 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A7yl(65)=C8(33)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #618; RMG #899 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A7yl(65)=BENZ7(9)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #619; RMG #901 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A8yl(66)=C8(33)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #620; RMG #902 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A8yl(66)=BENZ8(10)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #621; RMG #904 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A9yl(67)=C8(33)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #622; RMG #905 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A9yl(67)=BENZ9(11)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #623; RMG #907 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A10yl(68)=C8(33)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #624; RMG #908 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+A10yl(68)=BENZ10(12)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #625; RMG #911 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8ene(43); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+C17H27(78)=BENZ11(13)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #626; RMG #913 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+NONYL(55)=C9(34)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #627; RMG #915 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+DECYL(56)=C9(34)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #628; RMG #916 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); DECYL(56), C10(35); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+DECYL(56)=C10(35)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #629; RMG #918 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+UDECYL(57)=C9(34)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #630; RMG #919 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+UDECYL(57)=C11(36)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #631; RMG #920 -! Template reaction: R_Recombination -! Flux pairs: NONYL(55), BENZ10(12); BENZYL(58), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -NONYL(55)+BENZYL(58)=BENZ10(12) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #632; RMG #921 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+BENZYL(58)=TOLUENE(2)+C9ene(44) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #633; RMG #927 -! Template reaction: R_Recombination -! Flux pairs: NONYL(55), BENZ11(13); EBZYL(59), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cs] -NONYL(55)+EBZYL(59)=BENZ11(13) 1.150e+13 0.000 0.000 - -! Reaction index: Chemkin #634; RMG #928 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+EBZYL(59)=STYRENE(3)+C9(34) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #635; RMG #929 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+EBZYL(59)=ETHBENZ(4)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #636; RMG #930 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A3yl(61)=C9(34)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #637; RMG #931 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A3yl(61)=BENZ3(5)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #638; RMG #933 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A4yl(62)=C9(34)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #639; RMG #934 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A4yl(62)=BENZ4(6)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #640; RMG #936 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A5yl(63)=C9(34)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #641; RMG #937 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A5yl(63)=BENZ5(7)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #642; RMG #939 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A6yl(64)=C9(34)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #643; RMG #940 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A6yl(64)=BENZ6(8)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #644; RMG #942 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A7yl(65)=C9(34)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #645; RMG #943 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A7yl(65)=BENZ7(9)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #646; RMG #945 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A8yl(66)=C9(34)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #647; RMG #946 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A8yl(66)=BENZ8(10)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #648; RMG #948 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A9yl(67)=C9(34)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #649; RMG #949 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A9yl(67)=BENZ9(11)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #650; RMG #951 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A10yl(68)=C9(34)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #651; RMG #952 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+A10yl(68)=BENZ10(12)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #652; RMG #955 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9ene(44); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+C17H27(78)=BENZ11(13)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #653; RMG #957 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+DECYL(56)=C10(35)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #654; RMG #959 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+UDECYL(57)=C10(35)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #655; RMG #960 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); UDECYL(57), C11(36); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+UDECYL(57)=C11(36)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #656; RMG #961 -! Template reaction: R_Recombination -! Flux pairs: DECYL(56), BENZ11(13); BENZYL(58), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C_rad/H2/Cd] -DECYL(56)+BENZYL(58)=BENZ11(13) 2.050e+13 0.000 -0.130 - -! Reaction index: Chemkin #657; RMG #962 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+BENZYL(58)=TOLUENE(2)+C10ene(45) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #658; RMG #968 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+EBZYL(59)=STYRENE(3)+C10(35) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #659; RMG #969 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+EBZYL(59)=ETHBENZ(4)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #660; RMG #971 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A3yl(61)=C10(35)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #661; RMG #972 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A3yl(61)=BENZ3(5)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #662; RMG #974 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A4yl(62)=C10(35)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #663; RMG #975 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A4yl(62)=BENZ4(6)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #664; RMG #977 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A5yl(63)=C10(35)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #665; RMG #978 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A5yl(63)=BENZ5(7)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #666; RMG #980 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A6yl(64)=C10(35)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #667; RMG #981 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A6yl(64)=BENZ6(8)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #668; RMG #983 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A7yl(65)=C10(35)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #669; RMG #984 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A7yl(65)=BENZ7(9)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #670; RMG #986 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A8yl(66)=C10(35)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #671; RMG #987 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A8yl(66)=BENZ8(10)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #672; RMG #989 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A9yl(67)=C10(35)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #673; RMG #990 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A9yl(67)=BENZ9(11)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #674; RMG #992 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A10yl(68)=C10(35)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #675; RMG #993 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+A10yl(68)=BENZ10(12)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #676; RMG #996 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10ene(45); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+C17H27(78)=BENZ11(13)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #677; RMG #998 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+UDECYL(57)=C11(36)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #678; RMG #999 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+BENZYL(58)=TOLUENE(2)+C11ene(46) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #679; RMG #1006 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+EBZYL(59)=STYRENE(3)+C11(36) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #680; RMG #1007 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+EBZYL(59)=ETHBENZ(4)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #681; RMG #1009 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A3yl(61)=C11(36)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #682; RMG #1010 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A3yl(61)=BENZ3(5)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #683; RMG #1012 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A4yl(62)=C11(36)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #684; RMG #1013 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A4yl(62)=BENZ4(6)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #685; RMG #1015 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A5yl(63)=C11(36)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #686; RMG #1016 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A5yl(63)=BENZ5(7)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #687; RMG #1018 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A6yl(64)=C11(36)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #688; RMG #1019 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A6yl(64)=BENZ6(8)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #689; RMG #1021 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A7yl(65)=C11(36)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #690; RMG #1022 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A7yl(65)=BENZ7(9)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #691; RMG #1024 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A8yl(66)=C11(36)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #692; RMG #1025 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A8yl(66)=BENZ8(10)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #693; RMG #1027 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A9yl(67)=C11(36)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #694; RMG #1028 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A9yl(67)=BENZ9(11)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #695; RMG #1030 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A10yl(68)=C11(36)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #696; RMG #1031 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+A10yl(68)=BENZ10(12)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #697; RMG #1034 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11ene(46); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+C17H27(78)=BENZ11(13)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #698; RMG #1046 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cd;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+EBZYL(59)=TOLUENE(2)+STYRENE(3) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #699; RMG #1053 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A3yl(61)=TOLUENE(2)+A3ene(69) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #700; RMG #1060 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A4yl(62)=TOLUENE(2)+A4ene(70) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #701; RMG #1067 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A5yl(63)=TOLUENE(2)+A5ene(71) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #702; RMG #1074 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A6yl(64)=TOLUENE(2)+A6ene(72) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #703; RMG #1081 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A7yl(65)=TOLUENE(2)+A7ene(73) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #704; RMG #1088 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A8yl(66)=TOLUENE(2)+A8ene(74) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #705; RMG #1095 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A9yl(67)=TOLUENE(2)+A9ene(75) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #706; RMG #1102 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), TOLUENE(2); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cd;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BENZYL(58)+A10yl(68)=TOLUENE(2)+A10ene(76) 2.900e+12 0.000 -0.130 - -! Reaction index: Chemkin #707; RMG #1116 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+EBZYL(59)=STYRENE(3)+ETHBENZ(4) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #708; RMG #1118 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A3yl(61)=ETHBENZ(4)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #709; RMG #1119 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A3yl(61), BENZ3(5); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A3yl(61)=STYRENE(3)+BENZ3(5) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #710; RMG #1121 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A4yl(62)=ETHBENZ(4)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #711; RMG #1122 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A4yl(62), BENZ4(6); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A4yl(62)=STYRENE(3)+BENZ4(6) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #712; RMG #1124 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A5yl(63)=ETHBENZ(4)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #713; RMG #1125 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A5yl(63), BENZ5(7); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A5yl(63)=STYRENE(3)+BENZ5(7) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #714; RMG #1127 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A6yl(64)=ETHBENZ(4)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #715; RMG #1128 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A6yl(64), BENZ6(8); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A6yl(64)=STYRENE(3)+BENZ6(8) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #716; RMG #1130 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A7yl(65)=ETHBENZ(4)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #717; RMG #1131 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A7yl(65), BENZ7(9); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A7yl(65)=STYRENE(3)+BENZ7(9) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #718; RMG #1133 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A8yl(66)=ETHBENZ(4)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #719; RMG #1134 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A8yl(66), BENZ8(10); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A8yl(66)=STYRENE(3)+BENZ8(10) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #720; RMG #1136 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A9yl(67)=ETHBENZ(4)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #721; RMG #1137 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A9yl(67), BENZ9(11); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A9yl(67)=STYRENE(3)+BENZ9(11) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #722; RMG #1139 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), ETHBENZ(4); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A10yl(68)=ETHBENZ(4)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #723; RMG #1140 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); A10yl(68), BENZ10(12); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+A10yl(68)=STYRENE(3)+BENZ10(12) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #724; RMG #1143 -! Template reaction: Disproportionation -! Flux pairs: EBZYL(59), STYRENE(3); C17H27(78), BENZ11(13); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL(59)+C17H27(78)=STYRENE(3)+BENZ11(13) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #725; RMG #1146 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A3yl(61)=BENZ3(5)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #726; RMG #1148 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A4yl(62)=BENZ3(5)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #727; RMG #1149 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A4yl(62)=BENZ4(6)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #728; RMG #1151 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A5yl(63)=BENZ3(5)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #729; RMG #1152 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A5yl(63)=BENZ5(7)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #730; RMG #1154 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A6yl(64)=BENZ3(5)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #731; RMG #1155 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A6yl(64)=BENZ6(8)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #732; RMG #1157 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A7yl(65)=BENZ3(5)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #733; RMG #1158 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A7yl(65)=BENZ7(9)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #734; RMG #1160 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A8yl(66)=BENZ3(5)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #735; RMG #1161 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A8yl(66)=BENZ8(10)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #736; RMG #1163 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A9yl(67)=BENZ3(5)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #737; RMG #1164 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A9yl(67)=BENZ9(11)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #738; RMG #1166 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A10yl(68)=BENZ3(5)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #739; RMG #1167 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+A10yl(68)=BENZ10(12)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #740; RMG #1171 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), A3ene(69); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A3yl(61)+C17H27(78)=BENZ11(13)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #741; RMG #1174 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A4yl(62)=BENZ4(6)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #742; RMG #1176 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A5yl(63)=BENZ4(6)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #743; RMG #1177 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A5yl(63)=BENZ5(7)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #744; RMG #1179 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A6yl(64)=BENZ4(6)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #745; RMG #1180 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A6yl(64)=BENZ6(8)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #746; RMG #1182 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A7yl(65)=BENZ4(6)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #747; RMG #1183 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A7yl(65)=BENZ7(9)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #748; RMG #1185 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A8yl(66)=BENZ4(6)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #749; RMG #1186 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A8yl(66)=BENZ8(10)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #750; RMG #1188 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A9yl(67)=BENZ4(6)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #751; RMG #1189 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A9yl(67)=BENZ9(11)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #752; RMG #1192 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A10yl(68)=BENZ4(6)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #753; RMG #1193 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+A10yl(68)=BENZ10(12)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #754; RMG #1197 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), A4ene(70); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A4yl(62)+C17H27(78)=BENZ11(13)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #755; RMG #1200 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A5yl(63)=BENZ5(7)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #756; RMG #1202 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A6yl(64)=BENZ5(7)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #757; RMG #1203 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), A5ene(71); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A6yl(64)=BENZ6(8)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #758; RMG #1205 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A7yl(65)=BENZ5(7)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #759; RMG #1206 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), A5ene(71); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A7yl(65)=BENZ7(9)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #760; RMG #1208 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A8yl(66)=BENZ5(7)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #761; RMG #1209 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), A5ene(71); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A8yl(66)=BENZ8(10)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #762; RMG #1212 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A9yl(67)=BENZ5(7)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #763; RMG #1213 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), A5ene(71); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A9yl(67)=BENZ9(11)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #764; RMG #1216 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A10yl(68)=BENZ5(7)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #765; RMG #1217 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), A5ene(71); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+A10yl(68)=BENZ10(12)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #766; RMG #1221 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), A5ene(71); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A5yl(63)+C17H27(78)=BENZ11(13)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #767; RMG #1224 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), BENZ6(8); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A6yl(64)=BENZ6(8)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #768; RMG #1226 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), BENZ6(8); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A7yl(65)=BENZ6(8)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #769; RMG #1227 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), A6ene(72); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A7yl(65)=BENZ7(9)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #770; RMG #1230 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), BENZ6(8); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A8yl(66)=BENZ6(8)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #771; RMG #1231 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), A6ene(72); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A8yl(66)=BENZ8(10)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #772; RMG #1234 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), BENZ6(8); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A9yl(67)=BENZ6(8)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #773; RMG #1235 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), A6ene(72); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A9yl(67)=BENZ9(11)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #774; RMG #1238 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), BENZ6(8); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A10yl(68)=BENZ6(8)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #775; RMG #1239 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), A6ene(72); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+A10yl(68)=BENZ10(12)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #776; RMG #1243 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), A6ene(72); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A6yl(64)+C17H27(78)=BENZ11(13)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #777; RMG #1246 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), BENZ7(9); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A7yl(65)=BENZ7(9)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #778; RMG #1249 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), BENZ7(9); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A8yl(66)=BENZ7(9)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #779; RMG #1250 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), A7ene(73); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A8yl(66)=BENZ8(10)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #780; RMG #1253 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), BENZ7(9); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A9yl(67)=BENZ7(9)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #781; RMG #1254 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), A7ene(73); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A9yl(67)=BENZ9(11)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #782; RMG #1257 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), BENZ7(9); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A10yl(68)=BENZ7(9)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #783; RMG #1258 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), A7ene(73); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+A10yl(68)=BENZ10(12)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #784; RMG #1262 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), A7ene(73); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A7yl(65)+C17H27(78)=BENZ11(13)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #785; RMG #1265 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), BENZ8(10); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A8yl(66)+A8yl(66)=BENZ8(10)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #786; RMG #1268 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), BENZ8(10); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A8yl(66)+A9yl(67)=BENZ8(10)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #787; RMG #1269 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), A8ene(74); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A8yl(66)+A9yl(67)=BENZ9(11)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #788; RMG #1272 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), BENZ8(10); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A8yl(66)+A10yl(68)=BENZ8(10)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #789; RMG #1273 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), A8ene(74); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A8yl(66)+A10yl(68)=BENZ10(12)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #790; RMG #1277 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), A8ene(74); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A8yl(66)+C17H27(78)=BENZ11(13)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #791; RMG #1280 -! Template reaction: Disproportionation -! Flux pairs: A9yl(67), BENZ9(11); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A9yl(67)+A9yl(67)=BENZ9(11)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #792; RMG #1283 -! Template reaction: Disproportionation -! Flux pairs: A9yl(67), BENZ9(11); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A9yl(67)+A10yl(68)=BENZ9(11)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #793; RMG #1284 -! Template reaction: Disproportionation -! Flux pairs: A9yl(67), A9ene(75); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A9yl(67)+A10yl(68)=BENZ10(12)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #794; RMG #1288 -! Template reaction: Disproportionation -! Flux pairs: A9yl(67), A9ene(75); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A9yl(67)+C17H27(78)=BENZ11(13)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #795; RMG #1291 -! Template reaction: Disproportionation -! Flux pairs: A10yl(68), BENZ10(12); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A10yl(68)+A10yl(68)=BENZ10(12)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #796; RMG #1295 -! Template reaction: Disproportionation -! Flux pairs: A10yl(68), A10ene(76); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -A10yl(68)+C17H27(78)=BENZ11(13)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #819; RMG #1417 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: STYRENE(3), RAD1(14); DECYL(56), RAD1(14); -! Exact match found for rate rule [Cds-HH_Cds-CbH;CsJ-CsHH] -STYRENE(3)+DECYL(56)=RAD1(14) 7.820e+02 2.410 3.710 - -! Reaction index: Chemkin #820; RMG #1421 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A3ene(69), RAD2(15); NONYL(55), RAD2(15); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -NONYL(55)+A3ene(69)=RAD2(15) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #821; RMG #1425 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A4ene(70), RAD3(16); OCTYL(54), RAD3(16); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -OCTYL(54)+A4ene(70)=RAD3(16) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #822; RMG #1426 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C11ene(46), RAD3(16); BENZYL(58), RAD3(16); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CbHH] -C11ene(46)+BENZYL(58)=RAD3(16) 5.320e+04 2.100 10.010 - -! Reaction index: Chemkin #823; RMG #1429 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A5ene(71), RAD4(17); HEPTYL(53), RAD4(17); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -HEPTYL(53)+A5ene(71)=RAD4(17) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #824; RMG #1430 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C10ene(45), RAD4(17); EBZYL(59), RAD4(17); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C10ene(45)+EBZYL(59)=RAD4(17) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #825; RMG #1433 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A6ene(72), RAD5(18); HEXYL(52), RAD5(18); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -HEXYL(52)+A6ene(72)=RAD5(18) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #826; RMG #1434 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C9ene(44), RAD5(18); A3yl(61), RAD5(18); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C9ene(44)+A3yl(61)=RAD5(18) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #827; RMG #1437 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A7ene(73), RAD6(19); PENTYL(51), RAD6(19); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -PENTYL(51)+A7ene(73)=RAD6(19) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #828; RMG #1438 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C8ene(43), RAD6(19); A4yl(62), RAD6(19); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C8ene(43)+A4yl(62)=RAD6(19) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #829; RMG #1441 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A8ene(74), RAD7(20); BUTYL(50), RAD7(20); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -BUTYL(50)+A8ene(74)=RAD7(20) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #830; RMG #1442 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C7ene(42), RAD7(20); A5yl(63), RAD7(20); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C7ene(42)+A5yl(63)=RAD7(20) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #831; RMG #1445 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A9ene(75), RAD8(21); PROPYL(49), RAD8(21); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -PROPYL(49)+A9ene(75)=RAD8(21) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #832; RMG #1446 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C6ene(41), RAD8(21); A6yl(64), RAD8(21); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C6ene(41)+A6yl(64)=RAD8(21) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #833; RMG #1449 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: A10ene(76), RAD9(22); ETHYL(48), RAD9(22); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -ETHYL(48)+A10ene(76)=RAD9(22) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #834; RMG #1450 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C5ene(40), RAD9(22); A7yl(65), RAD9(22); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C5ene(40)+A7yl(65)=RAD9(22) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #835; RMG #1453 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C4ene(39), RAD10(23); A8yl(66), RAD10(23); -! Exact match found for rate rule [Cds-HH_Cds-CsH;CsJ-CsHH] -C4ene(39)+A8yl(66)=RAD10(23) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #836; RMG #1457 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C3ene(38), RAD11(24); A9yl(67), RAD11(24); -! Estimated using template [Cds-HH_Cds-CsH;CsJ-CsHH] for rate rule [Cds-HH_Cds-Cs\H3/H;CsJ-CsHH] -C3ene(38)+A9yl(67)=RAD11(24) 2.130e+03 2.410 4.750 - -! Reaction index: Chemkin #837; RMG #1459 -! Template reaction: R_Addition_MultipleBond -! Flux pairs: C2ene(37), RAD12(25); A10yl(68), RAD12(25); -! Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] -! Multiplied by reaction path degeneracy 2 -C2ene(37)+A10yl(68)=RAD12(25) 3.980e+03 2.440 5.370 - -! Reaction index: Chemkin #838; RMG #1782 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #839; RMG #1783 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD10(23)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #840; RMG #1784 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #841; RMG #1785 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD9(22)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #842; RMG #1786 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #843; RMG #1787 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD8(21)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #844; RMG #1788 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #845; RMG #1789 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD7(20)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #846; RMG #1790 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #847; RMG #1791 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD6(19)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #848; RMG #1792 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #849; RMG #1793 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD5(18)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #850; RMG #1794 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #851; RMG #1795 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD4(17)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #852; RMG #1796 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #853; RMG #1797 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD3(16)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #854; RMG #1798 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #855; RMG #1799 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD2(15)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #856; RMG #1800 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/NonDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #857; RMG #1801 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD11(24)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #858; RMG #1802 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+EBZYL(59)=PDD(1)+STYRENE(3) 2.530e+08 1.000 0.238 - -! Reaction index: Chemkin #859; RMG #1803 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); EBZYL2(60), STYRENE(3); -! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD1(14)+EBZYL2(60)=PDD(1)+STYRENE(3) 9.744e+12 -0.350 0.000 - -! Reaction index: Chemkin #860; RMG #1804 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); EBZYL(59), STYRENE(3); -! Estimated using template [C_pri_rad;Cpri_Rrad] for rate rule [C_rad/H2/Cs;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+EBZYL(59)=PDD(1)+STYRENE(3) 2.009e+12 0.000 -0.043 - -! Reaction index: Chemkin #861; RMG #1805 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD12(25)+EBZYL2(60)=PDD(1)+STYRENE(3) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #862; RMG #2598 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #863; RMG #2599 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #864; RMG #2600 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #865; RMG #2601 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #866; RMG #2602 -! Template reaction: H_Abstraction -! Flux pairs: RAD6(19), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD6(19)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #867; RMG #2603 -! Template reaction: H_Abstraction -! Flux pairs: RAD5(18), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD5(18)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #868; RMG #2604 -! Template reaction: H_Abstraction -! Flux pairs: RAD4(17), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD4(17)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #869; RMG #2605 -! Template reaction: H_Abstraction -! Flux pairs: RAD3(16), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD3(16)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #870; RMG #2606 -! Template reaction: H_Abstraction -! Flux pairs: RAD2(15), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD2(15)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #871; RMG #2607 -! Template reaction: H_Abstraction -! Flux pairs: RAD11(24), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD11(24)=PDD(1)+RAD1(14) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #872; RMG #2608 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD1(14); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD1(14) 5.940e-04 4.340 4.900 - - -! Reaction index: Chemkin #874; RMG #2642 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #875; RMG #2643 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #876; RMG #2644 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #877; RMG #2645 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #878; RMG #2646 -! Template reaction: H_Abstraction -! Flux pairs: RAD6(19), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD6(19)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #879; RMG #2647 -! Template reaction: H_Abstraction -! Flux pairs: RAD5(18), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD5(18)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #880; RMG #2648 -! Template reaction: H_Abstraction -! Flux pairs: RAD4(17), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD4(17)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #881; RMG #2649 -! Template reaction: H_Abstraction -! Flux pairs: RAD3(16), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD3(16)=PDD(1)+RAD2(15) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #882; RMG #2650 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD2(15), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD2(15)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #883; RMG #2651 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD2(15); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD2(15) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #885; RMG #2655 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #886; RMG #2656 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #887; RMG #2657 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #888; RMG #2658 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #889; RMG #2659 -! Template reaction: H_Abstraction -! Flux pairs: RAD6(19), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD6(19)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #890; RMG #2660 -! Template reaction: H_Abstraction -! Flux pairs: RAD5(18), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD5(18)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #891; RMG #2661 -! Template reaction: H_Abstraction -! Flux pairs: RAD4(17), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD4(17)=PDD(1)+RAD3(16) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #892; RMG #2662 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD3(16), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD3(16)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #893; RMG #2663 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD3(16); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD3(16) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #895; RMG #2667 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD4(17) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #896; RMG #2668 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD4(17) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #897; RMG #2669 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD4(17) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #898; RMG #2670 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD4(17) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #899; RMG #2671 -! Template reaction: H_Abstraction -! Flux pairs: RAD6(19), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD6(19)=PDD(1)+RAD4(17) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #900; RMG #2672 -! Template reaction: H_Abstraction -! Flux pairs: RAD5(18), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD5(18)=PDD(1)+RAD4(17) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #901; RMG #2673 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD4(17), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD4(17)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #902; RMG #2674 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD4(17); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD4(17) 1.840e-03 4.340 7.000 - - -! Reaction index: Chemkin #904; RMG #2678 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD5(18); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD5(18) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #905; RMG #2679 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD5(18); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD5(18) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #906; RMG #2680 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD5(18); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD5(18) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #907; RMG #2681 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD5(18); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD5(18) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #908; RMG #2682 -! Template reaction: H_Abstraction -! Flux pairs: RAD6(19), PDD(1); PDD(1), RAD5(18); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD6(19)=PDD(1)+RAD5(18) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #909; RMG #2683 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD5(18), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD5(18)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #910; RMG #2684 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD5(18); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD5(18) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #912; RMG #2688 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD6(19); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD6(19) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #913; RMG #2689 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD6(19); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD6(19) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #914; RMG #2690 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD6(19); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD6(19) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #915; RMG #2691 -! Template reaction: H_Abstraction -! Flux pairs: RAD7(20), PDD(1); PDD(1), RAD6(19); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD6(19) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #916; RMG #2692 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD6(19), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD6(19)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #917; RMG #2693 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD6(19); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD6(19) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #919; RMG #2697 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD7(20); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD7(20) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #920; RMG #2698 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD7(20); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD7(20) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #921; RMG #2699 -! Template reaction: H_Abstraction -! Flux pairs: RAD8(21), PDD(1); PDD(1), RAD7(20); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD7(20) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #922; RMG #2700 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD7(20), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD7(20)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #923; RMG #2701 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD7(20); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD7(20) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #925; RMG #2705 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD8(21); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD8(21) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #926; RMG #2706 -! Template reaction: H_Abstraction -! Flux pairs: RAD9(22), PDD(1); PDD(1), RAD8(21); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD8(21) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #927; RMG #2707 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD8(21), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD8(21)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #928; RMG #2708 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD8(21); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD8(21) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #930; RMG #2712 -! Template reaction: H_Abstraction -! Flux pairs: RAD10(23), PDD(1); PDD(1), RAD9(22); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD9(22) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #931; RMG #2713 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD9(22), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD9(22)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #932; RMG #2714 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD9(22); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD9(22) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #934; RMG #2718 -! Template reaction: H_Abstraction -! Flux pairs: PDD(1), RAD11(24); RAD10(23), PDD(1); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD10(23)=PDD(1)+RAD11(24) 1.730e-03 4.340 7.500 - -! Reaction index: Chemkin #935; RMG #2719 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD10(23); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD10(23) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #937; RMG #2723 -! Template reaction: H_Abstraction -! Flux pairs: RAD12(25), PDD(1); PDD(1), RAD11(24); -! Exact match found for rate rule [C/H2/NonDeC;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -PDD(1)+RAD12(25)=PDD(1)+RAD11(24) 1.840e-03 4.340 7.000 - -! Reaction index: Chemkin #940; RMG #2874 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD10(23)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #941; RMG #2875 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD9(22)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #942; RMG #2876 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD8(21)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #943; RMG #2877 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD7(20)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #944; RMG #2878 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD6(19)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #945; RMG #2879 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD5(18)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #946; RMG #2880 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD4(17)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #947; RMG #2881 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD3(16)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #948; RMG #2882 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD2(15)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #949; RMG #2883 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H/NonDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD11(24)+ETHYL(48)=PDD(1)+C2ene(37) 6.330e+14 -0.700 0.000 - -! Reaction index: Chemkin #950; RMG #2884 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); ETHYL(48), C2ene(37); -! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD1(14)+ETHYL(48)=PDD(1)+C2ene(37) 9.744e+12 -0.350 0.000 - -! Reaction index: Chemkin #951; RMG #2885 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); ETHYL(48), C2ene(37); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -RAD12(25)+ETHYL(48)=PDD(1)+C2ene(37) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #952; RMG #2890 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #953; RMG #2892 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #954; RMG #2894 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #955; RMG #2896 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #956; RMG #2898 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #957; RMG #2900 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #958; RMG #2902 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #959; RMG #2904 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #960; RMG #2906 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #961; RMG #2908 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+PROPYL(49)=PDD(1)+C3ene(38) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #962; RMG #2910 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); PROPYL(49), C3ene(38); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+PROPYL(49)=PDD(1)+C3ene(38) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #963; RMG #2912 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); PROPYL(49), C3ene(38); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+PROPYL(49)=PDD(1)+C3ene(38) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #964; RMG #2922 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #965; RMG #2924 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #966; RMG #2926 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #967; RMG #2928 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #968; RMG #2930 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #969; RMG #2932 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #970; RMG #2934 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #971; RMG #2936 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #972; RMG #2938 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #973; RMG #2940 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+BUTYL(50)=PDD(1)+C4ene(39) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #974; RMG #2942 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); BUTYL(50), C4ene(39); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+BUTYL(50)=PDD(1)+C4ene(39) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #975; RMG #2944 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); BUTYL(50), C4ene(39); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+BUTYL(50)=PDD(1)+C4ene(39) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #976; RMG #2958 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #977; RMG #2960 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #978; RMG #2962 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #979; RMG #2964 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #980; RMG #2966 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #981; RMG #2968 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #982; RMG #2970 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #983; RMG #2972 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #984; RMG #2974 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #985; RMG #2976 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+PENTYL(51)=PDD(1)+C5ene(40) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #986; RMG #2978 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); PENTYL(51), C5ene(40); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+PENTYL(51)=PDD(1)+C5ene(40) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #987; RMG #2980 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); PENTYL(51), C5ene(40); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+PENTYL(51)=PDD(1)+C5ene(40) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #988; RMG #2998 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #989; RMG #3000 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #990; RMG #3002 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #991; RMG #3004 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #992; RMG #3006 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #993; RMG #3008 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #994; RMG #3010 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #995; RMG #3012 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #996; RMG #3014 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #997; RMG #3016 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+HEXYL(52)=PDD(1)+C6ene(41) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #998; RMG #3018 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); HEXYL(52), C6ene(41); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+HEXYL(52)=PDD(1)+C6ene(41) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #999; RMG #3020 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); HEXYL(52), C6ene(41); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+HEXYL(52)=PDD(1)+C6ene(41) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1000; RMG #3042 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1001; RMG #3044 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1002; RMG #3046 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1003; RMG #3048 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1004; RMG #3050 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1005; RMG #3052 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1006; RMG #3054 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1007; RMG #3056 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1008; RMG #3058 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1009; RMG #3060 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+HEPTYL(53)=PDD(1)+C7ene(42) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1010; RMG #3062 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); HEPTYL(53), C7ene(42); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+HEPTYL(53)=PDD(1)+C7ene(42) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1011; RMG #3064 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); HEPTYL(53), C7ene(42); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+HEPTYL(53)=PDD(1)+C7ene(42) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1012; RMG #3090 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1013; RMG #3092 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1014; RMG #3094 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1015; RMG #3096 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1016; RMG #3098 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1017; RMG #3100 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1018; RMG #3102 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1019; RMG #3104 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1020; RMG #3106 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1021; RMG #3108 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+OCTYL(54)=PDD(1)+C8ene(43) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1022; RMG #3110 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); OCTYL(54), C8ene(43); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+OCTYL(54)=PDD(1)+C8ene(43) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1023; RMG #3112 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); OCTYL(54), C8ene(43); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+OCTYL(54)=PDD(1)+C8ene(43) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1024; RMG #3142 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1025; RMG #3144 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1026; RMG #3146 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1027; RMG #3148 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1028; RMG #3150 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1029; RMG #3152 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1030; RMG #3154 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1031; RMG #3156 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1032; RMG #3158 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1033; RMG #3160 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+NONYL(55)=PDD(1)+C9ene(44) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1034; RMG #3162 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); NONYL(55), C9ene(44); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+NONYL(55)=PDD(1)+C9ene(44) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1035; RMG #3164 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); NONYL(55), C9ene(44); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+NONYL(55)=PDD(1)+C9ene(44) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1036; RMG #3198 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1037; RMG #3200 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1038; RMG #3202 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1039; RMG #3204 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1040; RMG #3206 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1041; RMG #3208 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1042; RMG #3210 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1043; RMG #3212 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1044; RMG #3214 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1045; RMG #3216 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+DECYL(56)=PDD(1)+C10ene(45) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1046; RMG #3218 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); DECYL(56), C10ene(45); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+DECYL(56)=PDD(1)+C10ene(45) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1047; RMG #3220 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); DECYL(56), C10ene(45); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+DECYL(56)=PDD(1)+C10ene(45) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1048; RMG #3258 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1049; RMG #3260 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1050; RMG #3262 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1051; RMG #3264 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1052; RMG #3266 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1053; RMG #3268 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1054; RMG #3270 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1055; RMG #3272 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1056; RMG #3274 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1057; RMG #3276 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+UDECYL(57)=PDD(1)+C11ene(46) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1058; RMG #3278 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); UDECYL(57), C11ene(46); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+UDECYL(57)=PDD(1)+C11ene(46) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1059; RMG #3280 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); UDECYL(57), C11ene(46); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+UDECYL(57)=PDD(1)+C11ene(46) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1060; RMG #3322 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1061; RMG #3324 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1062; RMG #3326 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1063; RMG #3328 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1064; RMG #3330 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1065; RMG #3332 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1066; RMG #3334 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1067; RMG #3336 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1068; RMG #3338 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1069; RMG #3340 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A3yl(61)=PDD(1)+A3ene(69) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1070; RMG #3342 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A3yl(61), A3ene(69); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A3yl(61)=PDD(1)+A3ene(69) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1071; RMG #3344 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A3yl(61), A3ene(69); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A3yl(61)=PDD(1)+A3ene(69) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1072; RMG #3402 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1073; RMG #3404 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1074; RMG #3406 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1075; RMG #3408 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1076; RMG #3410 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1077; RMG #3412 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1078; RMG #3414 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1079; RMG #3416 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1080; RMG #3418 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1081; RMG #3420 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A4yl(62)=PDD(1)+A4ene(70) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1082; RMG #3422 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A4yl(62), A4ene(70); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A4yl(62)=PDD(1)+A4ene(70) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1083; RMG #3424 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A4yl(62), A4ene(70); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A4yl(62)=PDD(1)+A4ene(70) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1084; RMG #3486 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1085; RMG #3488 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1086; RMG #3490 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1087; RMG #3492 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1088; RMG #3494 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1089; RMG #3496 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1090; RMG #3498 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1091; RMG #3500 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1092; RMG #3502 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1093; RMG #3504 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A5yl(63)=PDD(1)+A5ene(71) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1094; RMG #3506 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A5yl(63), A5ene(71); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A5yl(63)=PDD(1)+A5ene(71) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1095; RMG #3508 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A5yl(63), A5ene(71); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A5yl(63)=PDD(1)+A5ene(71) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1096; RMG #3574 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1097; RMG #3576 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1098; RMG #3578 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1099; RMG #3580 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1100; RMG #3582 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1101; RMG #3584 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1102; RMG #3586 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1103; RMG #3588 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1104; RMG #3590 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1105; RMG #3592 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A6yl(64)=PDD(1)+A6ene(72) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1106; RMG #3594 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A6yl(64), A6ene(72); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A6yl(64)=PDD(1)+A6ene(72) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1107; RMG #3596 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A6yl(64), A6ene(72); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A6yl(64)=PDD(1)+A6ene(72) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1108; RMG #3666 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1109; RMG #3668 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1110; RMG #3670 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1111; RMG #3672 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1112; RMG #3674 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1113; RMG #3676 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1114; RMG #3678 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1115; RMG #3680 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1116; RMG #3682 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1117; RMG #3684 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A7yl(65)=PDD(1)+A7ene(73) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1118; RMG #3686 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A7yl(65), A7ene(73); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A7yl(65)=PDD(1)+A7ene(73) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1119; RMG #3688 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A7yl(65), A7ene(73); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A7yl(65)=PDD(1)+A7ene(73) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1120; RMG #3762 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1121; RMG #3764 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1122; RMG #3766 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1123; RMG #3768 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1124; RMG #3770 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1125; RMG #3772 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1126; RMG #3774 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1127; RMG #3776 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1128; RMG #3778 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1129; RMG #3780 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A8yl(66)=PDD(1)+A8ene(74) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1130; RMG #3782 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A8yl(66), A8ene(74); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A8yl(66)=PDD(1)+A8ene(74) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1131; RMG #3784 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A8yl(66), A8ene(74); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A8yl(66)=PDD(1)+A8ene(74) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1132; RMG #3862 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1133; RMG #3864 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1134; RMG #3866 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1135; RMG #3868 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1136; RMG #3870 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1137; RMG #3872 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1138; RMG #3874 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1139; RMG #3876 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1140; RMG #3878 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1141; RMG #3880 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A9yl(67)=PDD(1)+A9ene(75) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1142; RMG #3882 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A9yl(67), A9ene(75); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A9yl(67)=PDD(1)+A9ene(75) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1143; RMG #3884 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A9yl(67), A9ene(75); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A9yl(67)=PDD(1)+A9ene(75) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1144; RMG #3966 -! Template reaction: Disproportionation -! Flux pairs: RAD10(23), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD10(23)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1145; RMG #3968 -! Template reaction: Disproportionation -! Flux pairs: RAD9(22), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD9(22)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1146; RMG #3970 -! Template reaction: Disproportionation -! Flux pairs: RAD8(21), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD8(21)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1147; RMG #3972 -! Template reaction: Disproportionation -! Flux pairs: RAD7(20), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD7(20)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1148; RMG #3974 -! Template reaction: Disproportionation -! Flux pairs: RAD6(19), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD6(19)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1149; RMG #3976 -! Template reaction: Disproportionation -! Flux pairs: RAD5(18), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD5(18)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1150; RMG #3978 -! Template reaction: Disproportionation -! Flux pairs: RAD4(17), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD4(17)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1151; RMG #3980 -! Template reaction: Disproportionation -! Flux pairs: RAD3(16), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD3(16)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1152; RMG #3982 -! Template reaction: Disproportionation -! Flux pairs: RAD2(15), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD2(15)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1153; RMG #3984 -! Template reaction: Disproportionation -! Flux pairs: RAD11(24), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H/NonDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD11(24)+A10yl(68)=PDD(1)+A10ene(76) 1.026e+14 -0.350 0.000 - -! Reaction index: Chemkin #1154; RMG #3986 -! Template reaction: Disproportionation -! Flux pairs: RAD1(14), PDD(1); A10yl(68), A10ene(76); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD1(14)+A10yl(68)=PDD(1)+A10ene(76) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1155; RMG #3988 -! Template reaction: Disproportionation -! Flux pairs: RAD12(25), PDD(1); A10yl(68), A10ene(76); -! Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -RAD12(25)+A10yl(68)=PDD(1)+A10ene(76) 2.900e+12 0.000 0.000 - -! Reaction index: Chemkin #1156; RMG #4110 -! Template reaction: Disproportionation -! Flux pairs: BENZYL(58), STYRENE(3); EBZYL2(60), TOLUENE(2); -! Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -BENZYL(58)+EBZYL2(60)=TOLUENE(2)+STYRENE(3) 6.870e+13 -0.350 -0.130 - -! Reaction index: Chemkin #1157; RMG #4836 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); METHYL(47), C1(26); -! Exact match found for rate rule [C/H3/Cd;C_methyl] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+METHYL(47)=C1(26)+BENZYL(58) 6.180e-03 4.340 4.700 - -! Reaction index: Chemkin #1158; RMG #4840 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); ETHYL(48), C2(27); -! Estimated using template [C/H3/Cd;C_rad/H2/Cs] for rate rule [C/H3/Cd;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+ETHYL(48)=C2(27)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1159; RMG #4844 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+PROPYL(49)=C3(28)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1160; RMG #4848 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+BUTYL(50)=C4(29)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1161; RMG #4852 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+PENTYL(51)=C5(30)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1162; RMG #4856 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+HEXYL(52)=C6(31)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1163; RMG #4860 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+HEPTYL(53)=C7(32)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1164; RMG #4864 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+OCTYL(54)=C8(33)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1165; RMG #4868 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); NONYL(55), C9(34); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+NONYL(55)=C9(34)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1166; RMG #4872 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); DECYL(56), C10(35); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+DECYL(56)=C10(35)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1167; RMG #4876 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+UDECYL(57)=C11(36)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1168; RMG #4891 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+EBZYL(59)=ETHBENZ(4)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1169; RMG #4895 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A3yl(61)=BENZ3(5)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1170; RMG #4899 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A4yl(62)=BENZ4(6)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1171; RMG #4903 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A5yl(63)=BENZ5(7)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1172; RMG #4907 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A6yl(64)=BENZ6(8)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1173; RMG #4911 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A7yl(65)=BENZ7(9)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1174; RMG #4915 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A8yl(66)=BENZ8(10)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1175; RMG #4919 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A9yl(67)=BENZ9(11)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1176; RMG #4923 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+A10yl(68)=BENZ10(12)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1177; RMG #5143 -! Template reaction: H_Abstraction -! Flux pairs: TOLUENE(2), BENZYL(58); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H3/Cd;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -TOLUENE(2)+C17H27(78)=BENZ11(13)+BENZYL(58) 8.700e-04 4.340 5.000 - -! Reaction index: Chemkin #1178; RMG #5164 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); EBZYL(59), STYRENE(3); -! Estimated using template [C_sec_rad;Cpri_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/De_Csrad] -! Multiplied by reaction path degeneracy 5 -EBZYL(59)+EBZYL2(60)=STYRENE(3)+ETHBENZ(4) 6.324e+08 1.000 0.238 - -! Reaction index: Chemkin #1179; RMG #5165 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); EBZYL2(60), STYRENE(3); -! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+EBZYL2(60)=STYRENE(3)+ETHBENZ(4) 9.744e+12 -0.350 0.000 - -! Reaction index: Chemkin #1180; RMG #5182 -! Template reaction: Disproportionation -! Flux pairs: A3yl(61), BENZ3(5); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A3yl(61)=STYRENE(3)+BENZ3(5) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1181; RMG #5205 -! Template reaction: Disproportionation -! Flux pairs: A4yl(62), BENZ4(6); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A4yl(62)=STYRENE(3)+BENZ4(6) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1182; RMG #5234 -! Template reaction: Disproportionation -! Flux pairs: A5yl(63), BENZ5(7); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A5yl(63)=STYRENE(3)+BENZ5(7) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1183; RMG #5269 -! Template reaction: Disproportionation -! Flux pairs: A6yl(64), BENZ6(8); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A6yl(64)=STYRENE(3)+BENZ6(8) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1184; RMG #5310 -! Template reaction: Disproportionation -! Flux pairs: A7yl(65), BENZ7(9); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A7yl(65)=STYRENE(3)+BENZ7(9) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1185; RMG #5357 -! Template reaction: Disproportionation -! Flux pairs: A8yl(66), BENZ8(10); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A8yl(66)=STYRENE(3)+BENZ8(10) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1186; RMG #5410 -! Template reaction: Disproportionation -! Flux pairs: A9yl(67), BENZ9(11); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A9yl(67)=STYRENE(3)+BENZ9(11) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1187; RMG #5469 -! Template reaction: Disproportionation -! Flux pairs: A10yl(68), BENZ10(12); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+A10yl(68)=STYRENE(3)+BENZ10(12) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1188; RMG #5534 -! Template reaction: Disproportionation -! Flux pairs: C17H27(78), BENZ11(13); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -EBZYL2(60)+C17H27(78)=STYRENE(3)+BENZ11(13) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1189; RMG #5717 -! Template reaction: Disproportionation -! Flux pairs: METHYL(47), C1(26); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_methyl;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -METHYL(47)+EBZYL2(60)=STYRENE(3)+C1(26) 6.570e+14 -0.680 0.000 - -! Reaction index: Chemkin #1190; RMG #5722 -! Template reaction: Disproportionation -! Flux pairs: ETHYL(48), C2(27); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+EBZYL2(60)=STYRENE(3)+C2(27) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1191; RMG #5729 -! Template reaction: Disproportionation -! Flux pairs: PROPYL(49), C3(28); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -PROPYL(49)+EBZYL2(60)=STYRENE(3)+C3(28) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1192; RMG #5740 -! Template reaction: Disproportionation -! Flux pairs: BUTYL(50), C4(29); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -BUTYL(50)+EBZYL2(60)=STYRENE(3)+C4(29) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1193; RMG #5753 -! Template reaction: Disproportionation -! Flux pairs: PENTYL(51), C5(30); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -PENTYL(51)+EBZYL2(60)=STYRENE(3)+C5(30) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1194; RMG #5770 -! Template reaction: Disproportionation -! Flux pairs: HEXYL(52), C6(31); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -HEXYL(52)+EBZYL2(60)=STYRENE(3)+C6(31) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1195; RMG #5789 -! Template reaction: Disproportionation -! Flux pairs: HEPTYL(53), C7(32); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -HEPTYL(53)+EBZYL2(60)=STYRENE(3)+C7(32) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1196; RMG #5812 -! Template reaction: Disproportionation -! Flux pairs: OCTYL(54), C8(33); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -OCTYL(54)+EBZYL2(60)=STYRENE(3)+C8(33) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1197; RMG #5837 -! Template reaction: Disproportionation -! Flux pairs: NONYL(55), C9(34); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -NONYL(55)+EBZYL2(60)=STYRENE(3)+C9(34) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1198; RMG #5866 -! Template reaction: Disproportionation -! Flux pairs: DECYL(56), C10(35); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -DECYL(56)+EBZYL2(60)=STYRENE(3)+C10(35) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1199; RMG #5897 -! Template reaction: Disproportionation -! Flux pairs: UDECYL(57), C11(36); EBZYL2(60), STYRENE(3); -! Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -UDECYL(57)+EBZYL2(60)=STYRENE(3)+C11(36) 6.900e+13 -0.350 0.000 - -! Reaction index: Chemkin #1200; RMG #7140 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD1(14), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/CbCs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD1(14)=PDD(1)+EBZYL2(60) 9.500e-04 4.340 10.000 - -! Reaction index: Chemkin #1201; RMG #7154 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD2(15), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD2(15)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1202; RMG #7158 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD3(16), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD3(16)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1203; RMG #7162 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD4(17), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD4(17)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1204; RMG #7166 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD5(18), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD5(18)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1205; RMG #7170 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD6(19), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD6(19)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1206; RMG #7174 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD7(20), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD7(20)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1207; RMG #7178 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD8(21), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD8(21)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1208; RMG #7182 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD9(22), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD9(22)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1209; RMG #7186 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD10(23), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD10(23)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1210; RMG #7190 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD11(24), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H/NonDeC] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD11(24)=PDD(1)+EBZYL2(60) 5.620e-04 4.340 4.500 - -! Reaction index: Chemkin #1211; RMG #7194 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); RAD12(25), PDD(1); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+RAD12(25)=PDD(1)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1212; RMG #7342 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); ETHYL(48), C2ene(37); -! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/OneDeC;Cmethyl_Csrad] -! Multiplied by reaction path degeneracy 3 -ETHYL(48)+EBZYL2(60)=ETHBENZ(4)+C2ene(37) 9.744e+12 -0.350 0.000 - -! Reaction index: Chemkin #1213; RMG #7347 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); PROPYL(49), C3ene(38); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PROPYL(49)+EBZYL2(60)=ETHBENZ(4)+C3ene(38) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1214; RMG #7358 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); BUTYL(50), C4ene(39); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -BUTYL(50)+EBZYL2(60)=ETHBENZ(4)+C4ene(39) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1215; RMG #7373 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); PENTYL(51), C5ene(40); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -PENTYL(51)+EBZYL2(60)=ETHBENZ(4)+C5ene(40) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1216; RMG #7392 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); HEXYL(52), C6ene(41); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEXYL(52)+EBZYL2(60)=ETHBENZ(4)+C6ene(41) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1217; RMG #7415 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); HEPTYL(53), C7ene(42); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -HEPTYL(53)+EBZYL2(60)=ETHBENZ(4)+C7ene(42) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1218; RMG #7442 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); OCTYL(54), C8ene(43); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -OCTYL(54)+EBZYL2(60)=ETHBENZ(4)+C8ene(43) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1219; RMG #7473 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); NONYL(55), C9ene(44); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -NONYL(55)+EBZYL2(60)=ETHBENZ(4)+C9ene(44) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1220; RMG #7508 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); DECYL(56), C10ene(45); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -DECYL(56)+EBZYL2(60)=ETHBENZ(4)+C10ene(45) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1221; RMG #7547 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); UDECYL(57), C11ene(46); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -UDECYL(57)+EBZYL2(60)=ETHBENZ(4)+C11ene(46) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1222; RMG #7590 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); METHYL(47), C1(26); -! Exact match found for rate rule [C/H2/CbCs;C_methyl] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+METHYL(47)=C1(26)+EBZYL2(60) 5.160e-03 4.340 4.800 - -! Reaction index: Chemkin #1223; RMG #7591 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); METHYL(47), C1(26); -! Exact match found for rate rule [C/H3/Cs;C_methyl] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+METHYL(47)=C1(26)+EBZYL(59) 2.244e-05 4.990 8.000 - -! Reaction index: Chemkin #1224; RMG #7595 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); ETHYL(48), C2(27); -! Estimated using template [C/H2/CbCs;C_rad/H2/Cs] for rate rule [C/H2/CbCs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+ETHYL(48)=C2(27)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1225; RMG #7596 -! Template reaction: H_Abstraction -! Flux pairs: EBZYL(59), ETHBENZ(4); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+EBZYL(59)=ETHBENZ(4)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1226; RMG #7600 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+PROPYL(49)=C3(28)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1227; RMG #7601 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); PROPYL(49), C3(28); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+PROPYL(49)=C3(28)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1228; RMG #7605 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+BUTYL(50)=C4(29)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1229; RMG #7606 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); BUTYL(50), C4(29); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+BUTYL(50)=C4(29)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1230; RMG #7610 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+PENTYL(51)=C5(30)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1231; RMG #7611 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); PENTYL(51), C5(30); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+PENTYL(51)=C5(30)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1232; RMG #7615 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+HEXYL(52)=C6(31)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1233; RMG #7616 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); HEXYL(52), C6(31); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+HEXYL(52)=C6(31)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1234; RMG #7620 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+HEPTYL(53)=C7(32)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1235; RMG #7621 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); HEPTYL(53), C7(32); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+HEPTYL(53)=C7(32)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1236; RMG #7625 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+OCTYL(54)=C8(33)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1237; RMG #7626 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); OCTYL(54), C8(33); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+OCTYL(54)=C8(33)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1238; RMG #7630 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); NONYL(55), C9(34); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+NONYL(55)=C9(34)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1239; RMG #7631 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); NONYL(55), C9(34); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+NONYL(55)=C9(34)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1240; RMG #7635 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); DECYL(56), C10(35); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+DECYL(56)=C10(35)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1241; RMG #7636 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); DECYL(56), C10(35); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+DECYL(56)=C10(35)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1242; RMG #7640 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+UDECYL(57)=C11(36)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1243; RMG #7641 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); UDECYL(57), C11(36); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+UDECYL(57)=C11(36)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1244; RMG #7645 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); BENZYL(58), TOLUENE(2); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cd] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+BENZYL(58)=TOLUENE(2)+EBZYL2(60) 2.980e-03 4.340 12.500 - -! Reaction index: Chemkin #1245; RMG #7659 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); EBZYL(59), ETHBENZ(4); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+EBZYL(59)=ETHBENZ(4)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1246; RMG #7663 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A3yl(61)=BENZ3(5)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1247; RMG #7664 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A3yl(61), BENZ3(5); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A3yl(61)=BENZ3(5)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1248; RMG #7668 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A4yl(62)=BENZ4(6)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1249; RMG #7669 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A4yl(62), BENZ4(6); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A4yl(62)=BENZ4(6)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1250; RMG #7673 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A5yl(63)=BENZ5(7)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1251; RMG #7674 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A5yl(63), BENZ5(7); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A5yl(63)=BENZ5(7)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1252; RMG #7678 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A6yl(64)=BENZ6(8)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1253; RMG #7679 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A6yl(64), BENZ6(8); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A6yl(64)=BENZ6(8)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1254; RMG #7683 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A7yl(65)=BENZ7(9)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1255; RMG #7684 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A7yl(65), BENZ7(9); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A7yl(65)=BENZ7(9)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1256; RMG #7688 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A8yl(66)=BENZ8(10)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1257; RMG #7689 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A8yl(66), BENZ8(10); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A8yl(66)=BENZ8(10)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1258; RMG #7693 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A9yl(67)=BENZ9(11)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1259; RMG #7694 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A9yl(67), BENZ9(11); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A9yl(67)=BENZ9(11)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1260; RMG #7698 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+A10yl(68)=BENZ10(12)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1261; RMG #7699 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); A10yl(68), BENZ10(12); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+A10yl(68)=BENZ10(12)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1262; RMG #7703 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A3yl(61), A3ene(69); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A3yl(61)=ETHBENZ(4)+A3ene(69) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1263; RMG #7722 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A4yl(62), A4ene(70); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A4yl(62)=ETHBENZ(4)+A4ene(70) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1264; RMG #7745 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A5yl(63), A5ene(71); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A5yl(63)=ETHBENZ(4)+A5ene(71) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1265; RMG #7772 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A6yl(64), A6ene(72); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A6yl(64)=ETHBENZ(4)+A6ene(72) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1266; RMG #7803 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A7yl(65), A7ene(73); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A7yl(65)=ETHBENZ(4)+A7ene(73) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1267; RMG #7838 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A8yl(66), A8ene(74); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A8yl(66)=ETHBENZ(4)+A8ene(74) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1268; RMG #7877 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A9yl(67), A9ene(75); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A9yl(67)=ETHBENZ(4)+A9ene(75) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1269; RMG #7920 -! Template reaction: Disproportionation -! Flux pairs: EBZYL2(60), ETHBENZ(4); A10yl(68), A10ene(76); -! Estimated using template [C_rad/H/OneDe;C/H2/Nd_Rrad] for rate rule [C_rad/H/OneDeC;C/H2/Nd_Csrad] -! Multiplied by reaction path degeneracy 2 -EBZYL2(60)+A10yl(68)=ETHBENZ(4)+A10ene(76) 1.526e+12 0.000 -0.550 - -! Reaction index: Chemkin #1270; RMG #7967 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL2(60); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H2/CbCs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 2 -ETHBENZ(4)+C17H27(78)=BENZ11(13)+EBZYL2(60) 5.940e-04 4.340 4.900 - -! Reaction index: Chemkin #1271; RMG #7968 -! Template reaction: H_Abstraction -! Flux pairs: ETHBENZ(4), EBZYL(59); C17H27(78), BENZ11(13); -! Exact match found for rate rule [C/H3/Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -ETHBENZ(4)+C17H27(78)=BENZ11(13)+EBZYL(59) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1273; RMG #8819 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A3yl(61)=BENZ3(5)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1274; RMG #8825 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A3yl(61)=BENZ3(5)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1275; RMG #8831 -! Template reaction: H_Abstraction -! Flux pairs: BENZ3(5), A3yl(61); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ3(5)+PROPYL(49)=C3(28)+A3yl(61) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1276; RMG #8837 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A3yl(61)=BENZ3(5)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1277; RMG #8843 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A3yl(61)=BENZ3(5)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1278; RMG #8849 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A3yl(61)=BENZ3(5)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1279; RMG #8855 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A3yl(61)=BENZ3(5)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1280; RMG #8861 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A3yl(61)=BENZ3(5)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1281; RMG #8867 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A3yl(61)=BENZ3(5)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1282; RMG #8873 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A3yl(61)=BENZ3(5)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1283; RMG #8879 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A3yl(61)=BENZ3(5)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1284; RMG #8912 -! Template reaction: H_Abstraction -! Flux pairs: BENZ3(5), A3yl(61); A4yl(62), BENZ4(6); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ3(5)+A4yl(62)=BENZ4(6)+A3yl(61) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1285; RMG #8918 -! Template reaction: H_Abstraction -! Flux pairs: BENZ3(5), A3yl(61); A5yl(63), BENZ5(7); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ3(5)+A5yl(63)=BENZ5(7)+A3yl(61) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1286; RMG #8924 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); BENZ6(8), A6yl(64); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+A3yl(61)=BENZ3(5)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1287; RMG #8930 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); BENZ7(9), A7yl(65); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+A3yl(61)=BENZ3(5)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1288; RMG #8936 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); BENZ8(10), A8yl(66); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A3yl(61)=BENZ3(5)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1289; RMG #8942 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); BENZ9(11), A9yl(67); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ9(11)+A3yl(61)=BENZ3(5)+A9yl(67) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1290; RMG #8948 -! Template reaction: H_Abstraction -! Flux pairs: BENZ3(5), A3yl(61); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ3(5)+A10yl(68)=BENZ10(12)+A3yl(61) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1291; RMG #9265 -! Template reaction: H_Abstraction -! Flux pairs: A3yl(61), BENZ3(5); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A3yl(61)=BENZ3(5)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1292; RMG #10157 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A4yl(62)=BENZ4(6)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1293; RMG #10164 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A4yl(62)=BENZ4(6)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1294; RMG #10171 -! Template reaction: H_Abstraction -! Flux pairs: BENZ4(6), A4yl(62); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ4(6)+PROPYL(49)=C3(28)+A4yl(62) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1295; RMG #10178 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A4yl(62)=BENZ4(6)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1296; RMG #10185 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A4yl(62)=BENZ4(6)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1297; RMG #10192 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A4yl(62)=BENZ4(6)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1298; RMG #10199 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A4yl(62)=BENZ4(6)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1299; RMG #10206 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A4yl(62)=BENZ4(6)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1300; RMG #10213 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A4yl(62)=BENZ4(6)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1301; RMG #10220 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A4yl(62)=BENZ4(6)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1302; RMG #10227 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A4yl(62)=BENZ4(6)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1303; RMG #10272 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); BENZ5(7), A5yl(63); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ5(7)+A4yl(62)=BENZ4(6)+A5yl(63) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1304; RMG #10279 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); BENZ6(8), A6yl(64); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+A4yl(62)=BENZ4(6)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1305; RMG #10286 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); BENZ7(9), A7yl(65); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+A4yl(62)=BENZ4(6)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1306; RMG #10293 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); BENZ8(10), A8yl(66); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A4yl(62)=BENZ4(6)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1307; RMG #10300 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); BENZ9(11), A9yl(67); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ9(11)+A4yl(62)=BENZ4(6)+A9yl(67) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1308; RMG #10307 -! Template reaction: H_Abstraction -! Flux pairs: BENZ4(6), A4yl(62); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ4(6)+A10yl(68)=BENZ10(12)+A4yl(62) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1309; RMG #10673 -! Template reaction: H_Abstraction -! Flux pairs: A4yl(62), BENZ4(6); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A4yl(62)=BENZ4(6)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1310; RMG #11594 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A5yl(63)=BENZ5(7)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1311; RMG #11602 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A5yl(63)=BENZ5(7)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1312; RMG #11610 -! Template reaction: H_Abstraction -! Flux pairs: BENZ5(7), A5yl(63); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ5(7)+PROPYL(49)=C3(28)+A5yl(63) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1313; RMG #11618 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A5yl(63)=BENZ5(7)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1314; RMG #11626 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A5yl(63)=BENZ5(7)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1315; RMG #11634 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A5yl(63)=BENZ5(7)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1316; RMG #11642 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A5yl(63)=BENZ5(7)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1317; RMG #11650 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A5yl(63)=BENZ5(7)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1318; RMG #11658 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A5yl(63)=BENZ5(7)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1319; RMG #11666 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A5yl(63)=BENZ5(7)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1320; RMG #11674 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A5yl(63)=BENZ5(7)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1321; RMG #11733 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); BENZ6(8), A6yl(64); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+A5yl(63)=BENZ5(7)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1322; RMG #11741 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); BENZ7(9), A7yl(65); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+A5yl(63)=BENZ5(7)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1323; RMG #11749 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); BENZ8(10), A8yl(66); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A5yl(63)=BENZ5(7)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1324; RMG #11757 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); BENZ9(11), A9yl(67); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ9(11)+A5yl(63)=BENZ5(7)+A9yl(67) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1325; RMG #11765 -! Template reaction: H_Abstraction -! Flux pairs: BENZ5(7), A5yl(63); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ5(7)+A10yl(68)=BENZ10(12)+A5yl(63) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1326; RMG #12180 -! Template reaction: H_Abstraction -! Flux pairs: A5yl(63), BENZ5(7); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A5yl(63)=BENZ5(7)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1327; RMG #13118 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A6yl(64)=BENZ6(8)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1328; RMG #13127 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A6yl(64)=BENZ6(8)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1329; RMG #13136 -! Template reaction: H_Abstraction -! Flux pairs: BENZ6(8), A6yl(64); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+PROPYL(49)=C3(28)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1330; RMG #13145 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A6yl(64)=BENZ6(8)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1331; RMG #13154 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A6yl(64)=BENZ6(8)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1332; RMG #13163 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A6yl(64)=BENZ6(8)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1333; RMG #13172 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A6yl(64)=BENZ6(8)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1334; RMG #13181 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A6yl(64)=BENZ6(8)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1335; RMG #13190 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A6yl(64)=BENZ6(8)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1336; RMG #13199 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A6yl(64)=BENZ6(8)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1337; RMG #13208 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A6yl(64)=BENZ6(8)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1338; RMG #13283 -! Template reaction: H_Abstraction -! Flux pairs: BENZ6(8), A6yl(64); A7yl(65), BENZ7(9); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+A7yl(65)=BENZ7(9)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1339; RMG #13292 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); BENZ8(10), A8yl(66); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A6yl(64)=BENZ6(8)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1340; RMG #13301 -! Template reaction: H_Abstraction -! Flux pairs: BENZ6(8), A6yl(64); A9yl(67), BENZ9(11); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+A9yl(67)=BENZ9(11)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1341; RMG #13310 -! Template reaction: H_Abstraction -! Flux pairs: BENZ6(8), A6yl(64); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ6(8)+A10yl(68)=BENZ10(12)+A6yl(64) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1342; RMG #13774 -! Template reaction: H_Abstraction -! Flux pairs: A6yl(64), BENZ6(8); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A6yl(64)=BENZ6(8)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1343; RMG #14717 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A7yl(65)=BENZ7(9)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1344; RMG #14727 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A7yl(65)=BENZ7(9)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1345; RMG #14737 -! Template reaction: H_Abstraction -! Flux pairs: BENZ7(9), A7yl(65); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+PROPYL(49)=C3(28)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1346; RMG #14747 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A7yl(65)=BENZ7(9)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1347; RMG #14757 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A7yl(65)=BENZ7(9)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1348; RMG #14767 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A7yl(65)=BENZ7(9)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1349; RMG #14777 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A7yl(65)=BENZ7(9)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1350; RMG #14787 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A7yl(65)=BENZ7(9)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1351; RMG #14797 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A7yl(65)=BENZ7(9)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1352; RMG #14807 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A7yl(65)=BENZ7(9)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1353; RMG #14817 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A7yl(65)=BENZ7(9)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1354; RMG #14910 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); BENZ8(10), A8yl(66); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A7yl(65)=BENZ7(9)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1355; RMG #14920 -! Template reaction: H_Abstraction -! Flux pairs: BENZ7(9), A7yl(65); A9yl(67), BENZ9(11); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+A9yl(67)=BENZ9(11)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1356; RMG #14930 -! Template reaction: H_Abstraction -! Flux pairs: BENZ7(9), A7yl(65); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ7(9)+A10yl(68)=BENZ10(12)+A7yl(65) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1357; RMG #15443 -! Template reaction: H_Abstraction -! Flux pairs: A7yl(65), BENZ7(9); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A7yl(65)=BENZ7(9)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1358; RMG #16379 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A8yl(66)=BENZ8(10)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1359; RMG #16390 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A8yl(66)=BENZ8(10)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1360; RMG #16401 -! Template reaction: H_Abstraction -! Flux pairs: BENZ8(10), A8yl(66); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+PROPYL(49)=C3(28)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1361; RMG #16412 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A8yl(66)=BENZ8(10)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1362; RMG #16423 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A8yl(66)=BENZ8(10)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1363; RMG #16434 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A8yl(66)=BENZ8(10)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1364; RMG #16445 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A8yl(66)=BENZ8(10)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1365; RMG #16456 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A8yl(66)=BENZ8(10)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1366; RMG #16467 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A8yl(66)=BENZ8(10)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1367; RMG #16478 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A8yl(66)=BENZ8(10)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1368; RMG #16489 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A8yl(66)=BENZ8(10)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1369; RMG #16602 -! Template reaction: H_Abstraction -! Flux pairs: BENZ8(10), A8yl(66); A9yl(67), BENZ9(11); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A9yl(67)=BENZ9(11)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1370; RMG #16613 -! Template reaction: H_Abstraction -! Flux pairs: BENZ8(10), A8yl(66); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ8(10)+A10yl(68)=BENZ10(12)+A8yl(66) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1371; RMG #17175 -! Template reaction: H_Abstraction -! Flux pairs: A8yl(66), BENZ8(10); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A8yl(66)=BENZ8(10)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1372; RMG #18092 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A9yl(67)=BENZ9(11)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1373; RMG #18104 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A9yl(67)=BENZ9(11)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1374; RMG #18116 -! Template reaction: H_Abstraction -! Flux pairs: BENZ9(11), A9yl(67); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ9(11)+PROPYL(49)=C3(28)+A9yl(67) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1375; RMG #18128 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A9yl(67)=BENZ9(11)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1376; RMG #18140 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A9yl(67)=BENZ9(11)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1377; RMG #18152 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A9yl(67)=BENZ9(11)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1378; RMG #18164 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A9yl(67)=BENZ9(11)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1379; RMG #18176 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A9yl(67)=BENZ9(11)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1380; RMG #18188 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A9yl(67)=BENZ9(11)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1381; RMG #18200 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A9yl(67)=BENZ9(11)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1382; RMG #18212 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A9yl(67)=BENZ9(11)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1383; RMG #18347 -! Template reaction: H_Abstraction -! Flux pairs: BENZ9(11), A9yl(67); A10yl(68), BENZ10(12); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ9(11)+A10yl(68)=BENZ10(12)+A9yl(67) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1384; RMG #18958 -! Template reaction: H_Abstraction -! Flux pairs: A9yl(67), BENZ9(11); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A9yl(67)=BENZ9(11)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1385; RMG #19844 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+A10yl(68)=BENZ10(12)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1386; RMG #19857 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+A10yl(68)=BENZ10(12)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1387; RMG #19870 -! Template reaction: H_Abstraction -! Flux pairs: BENZ10(12), A10yl(68); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ10(12)+PROPYL(49)=C3(28)+A10yl(68) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1388; RMG #19883 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+A10yl(68)=BENZ10(12)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1389; RMG #19896 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+A10yl(68)=BENZ10(12)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1390; RMG #19909 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+A10yl(68)=BENZ10(12)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1391; RMG #19922 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+A10yl(68)=BENZ10(12)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1392; RMG #19935 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+A10yl(68)=BENZ10(12)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1393; RMG #19948 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+A10yl(68)=BENZ10(12)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1394; RMG #19961 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+A10yl(68)=BENZ10(12)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1395; RMG #19974 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+A10yl(68)=BENZ10(12)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1396; RMG #20780 -! Template reaction: H_Abstraction -! Flux pairs: A10yl(68), BENZ10(12); BENZ11(13), C17H27(78); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+A10yl(68)=BENZ10(12)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1397; RMG #21623 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C1(26), METHYL(47); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+C17H27(78)=BENZ11(13)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1398; RMG #21637 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+C17H27(78)=BENZ11(13)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1399; RMG #21651 -! Template reaction: H_Abstraction -! Flux pairs: BENZ11(13), C17H27(78); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 3 -BENZ11(13)+PROPYL(49)=C3(28)+C17H27(78) 2.760e-03 4.340 9.200 - -! Reaction index: Chemkin #1400; RMG #21665 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+C17H27(78)=BENZ11(13)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1401; RMG #21679 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+C17H27(78)=BENZ11(13)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1402; RMG #21693 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+C17H27(78)=BENZ11(13)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1403; RMG #21707 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+C17H27(78)=BENZ11(13)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1404; RMG #21721 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+C17H27(78)=BENZ11(13)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1405; RMG #21735 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+C17H27(78)=BENZ11(13)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1406; RMG #21749 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+C17H27(78)=BENZ11(13)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1407; RMG #21763 -! Template reaction: H_Abstraction -! Flux pairs: C17H27(78), BENZ11(13); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+C17H27(78)=BENZ11(13)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1408; RMG #27828 -! Template reaction: H_Abstraction -! Flux pairs: METHYL(47), C1(26); C2(27), ETHYL(48); -! Estimated using template [C/H3/Cs;C_methyl] for rate rule [C/H3/Cs\H3;C_methyl] -! Multiplied by reaction path degeneracy 6 -C2(27)+METHYL(47)=C1(26)+ETHYL(48) 4.488e-05 4.990 8.000 - -! Reaction index: Chemkin #1409; RMG #27829 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); PROPYL(49), C3(28); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+PROPYL(49)=C3(28)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1410; RMG #27830 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); BUTYL(50), C4(29); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+BUTYL(50)=C4(29)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1411; RMG #27831 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); PENTYL(51), C5(30); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+PENTYL(51)=C5(30)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1412; RMG #27832 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); HEXYL(52), C6(31); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+HEXYL(52)=C6(31)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1413; RMG #27833 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); HEPTYL(53), C7(32); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+HEPTYL(53)=C7(32)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1414; RMG #27834 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); OCTYL(54), C8(33); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+OCTYL(54)=C8(33)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1415; RMG #27835 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); NONYL(55), C9(34); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+NONYL(55)=C9(34)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1416; RMG #27836 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); DECYL(56), C10(35); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+DECYL(56)=C10(35)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1417; RMG #27837 -! Template reaction: H_Abstraction -! Flux pairs: C1(26), METHYL(47); UDECYL(57), C11(36); -! Exact match found for rate rule [C_methane;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 4 -C1(26)+UDECYL(57)=C11(36)+METHYL(47) 8.640e-02 4.140 12.560 - -! Reaction index: Chemkin #1418; RMG #27891 -! Template reaction: H_Abstraction -! Flux pairs: C2(27), ETHYL(48); PROPYL(49), C3(28); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+PROPYL(49)=C3(28)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1419; RMG #27892 -! Template reaction: H_Abstraction -! Flux pairs: C2(27), ETHYL(48); BUTYL(50), C4(29); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H3;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C2(27)+BUTYL(50)=C4(29)+ETHYL(48) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1420; RMG #27893 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C5(30)+ETHYL(48)=C2(27)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1421; RMG #27894 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C6(31)+ETHYL(48)=C2(27)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1422; RMG #27895 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C7(32)+ETHYL(48)=C2(27)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1423; RMG #27896 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C8(33)+ETHYL(48)=C2(27)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1424; RMG #27897 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C9(34)+ETHYL(48)=C2(27)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1425; RMG #27898 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C10(35)+ETHYL(48)=C2(27)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1426; RMG #27899 -! Template reaction: H_Abstraction -! Flux pairs: ETHYL(48), C2(27); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs\H3] -! Multiplied by reaction path degeneracy 6 -C11(36)+ETHYL(48)=C2(27)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1427; RMG #27975 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C4(29), BUTYL(50); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C4(29)+PROPYL(49)=C3(28)+BUTYL(50) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1428; RMG #27977 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+PROPYL(49)=C3(28)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1429; RMG #27979 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+PROPYL(49)=C3(28)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1430; RMG #27981 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+PROPYL(49)=C3(28)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1431; RMG #27983 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+PROPYL(49)=C3(28)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1432; RMG #27985 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+PROPYL(49)=C3(28)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1433; RMG #27987 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+PROPYL(49)=C3(28)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1434; RMG #27989 -! Template reaction: H_Abstraction -! Flux pairs: PROPYL(49), C3(28); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+PROPYL(49)=C3(28)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1435; RMG #28130 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C5(30), PENTYL(51); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+BUTYL(50)=C4(29)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1436; RMG #28132 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+BUTYL(50)=C4(29)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1437; RMG #28134 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+BUTYL(50)=C4(29)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1438; RMG #28136 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C8(33), OCTYL(54); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+BUTYL(50)=C4(29)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1439; RMG #28138 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+BUTYL(50)=C4(29)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1440; RMG #28140 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C10(35), DECYL(56); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C10(35)+BUTYL(50)=C4(29)+DECYL(56) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1441; RMG #28142 -! Template reaction: H_Abstraction -! Flux pairs: BUTYL(50), C4(29); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+BUTYL(50)=C4(29)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1442; RMG #28309 -! Template reaction: H_Abstraction -! Flux pairs: PENTYL(51), C5(30); C6(31), HEXYL(52); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+PENTYL(51)=C5(30)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1443; RMG #28312 -! Template reaction: H_Abstraction -! Flux pairs: PENTYL(51), C5(30); C7(32), HEPTYL(53); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+PENTYL(51)=C5(30)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1444; RMG #28315 -! Template reaction: H_Abstraction -! Flux pairs: C5(30), PENTYL(51); OCTYL(54), C8(33); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+OCTYL(54)=C8(33)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1445; RMG #28318 -! Template reaction: H_Abstraction -! Flux pairs: PENTYL(51), C5(30); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+PENTYL(51)=C5(30)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1446; RMG #28321 -! Template reaction: H_Abstraction -! Flux pairs: C5(30), PENTYL(51); DECYL(56), C10(35); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C5(30)+DECYL(56)=C10(35)+PENTYL(51) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1447; RMG #28324 -! Template reaction: H_Abstraction -! Flux pairs: PENTYL(51), C5(30); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+PENTYL(51)=C5(30)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1448; RMG #28557 -! Template reaction: H_Abstraction -! Flux pairs: C6(31), HEXYL(52); HEPTYL(53), C7(32); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+HEPTYL(53)=C7(32)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1449; RMG #28560 -! Template reaction: H_Abstraction -! Flux pairs: C6(31), HEXYL(52); OCTYL(54), C8(33); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+OCTYL(54)=C8(33)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1450; RMG #28563 -! Template reaction: H_Abstraction -! Flux pairs: HEXYL(52), C6(31); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+HEXYL(52)=C6(31)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1451; RMG #28566 -! Template reaction: H_Abstraction -! Flux pairs: C6(31), HEXYL(52); DECYL(56), C10(35); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C6(31)+DECYL(56)=C10(35)+HEXYL(52) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1452; RMG #28569 -! Template reaction: H_Abstraction -! Flux pairs: HEXYL(52), C6(31); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+HEXYL(52)=C6(31)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1453; RMG #28831 -! Template reaction: H_Abstraction -! Flux pairs: C7(32), HEPTYL(53); OCTYL(54), C8(33); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+OCTYL(54)=C8(33)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1454; RMG #28835 -! Template reaction: H_Abstraction -! Flux pairs: HEPTYL(53), C7(32); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+HEPTYL(53)=C7(32)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1455; RMG #28839 -! Template reaction: H_Abstraction -! Flux pairs: C7(32), HEPTYL(53); DECYL(56), C10(35); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C7(32)+DECYL(56)=C10(35)+HEPTYL(53) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1456; RMG #28843 -! Template reaction: H_Abstraction -! Flux pairs: HEPTYL(53), C7(32); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+HEPTYL(53)=C7(32)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1457; RMG #29172 -! Template reaction: H_Abstraction -! Flux pairs: OCTYL(54), C8(33); C9(34), NONYL(55); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+OCTYL(54)=C8(33)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1458; RMG #29176 -! Template reaction: H_Abstraction -! Flux pairs: C8(33), OCTYL(54); DECYL(56), C10(35); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C8(33)+DECYL(56)=C10(35)+OCTYL(54) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1459; RMG #29180 -! Template reaction: H_Abstraction -! Flux pairs: OCTYL(54), C8(33); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+OCTYL(54)=C8(33)+UDECYL(57) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1460; RMG #29541 -! Template reaction: H_Abstraction -! Flux pairs: C9(34), NONYL(55); DECYL(56), C10(35); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+DECYL(56)=C10(35)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1461; RMG #29546 -! Template reaction: H_Abstraction -! Flux pairs: C9(34), NONYL(55); UDECYL(57), C11(36); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C9(34)+UDECYL(57)=C11(36)+NONYL(55) 5.520e-03 4.340 9.200 - -! Reaction index: Chemkin #1462; RMG #29975 -! Template reaction: H_Abstraction -! Flux pairs: DECYL(56), C10(35); C11(36), UDECYL(57); -! Estimated using template [C/H3/Cs;C_rad/H2/Cs] for rate rule [C/H3/Cs\H2\Cs;C_rad/H2/Cs] -! Multiplied by reaction path degeneracy 6 -C11(36)+DECYL(56)=C10(35)+UDECYL(57) 5.520e-03 4.340 9.200 - -END - diff --git a/rmg.py b/rmg.py old mode 100644 new mode 100755 index 9cbb46998d..bc6c7caf84 --- a/rmg.py +++ b/rmg.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -82,6 +82,10 @@ def parse_command_line_arguments(command_line_args=None): parser.add_argument('-t', '--walltime', type=str, nargs=1, default='00:00:00:00', metavar='DD:HH:MM:SS', help='set the maximum execution time') + # Add option to select max number of processes for reaction generation + parser.add_argument('-n', '--maxproc', type=int, nargs=1, default=1, + help='max number of processes used during reaction generation') + # Add option to output a folder that stores the details of each kinetic database entry source parser.add_argument('-k', '--kineticsdatastore', action='store_true', help='output a folder, kinetics_database, that contains a .txt file for each reaction family ' @@ -99,6 +103,9 @@ def parse_command_line_arguments(command_line_args=None): if args.walltime != '00:00:00:00': args.walltime = args.walltime[0] + if args.maxproc != 1: + args.maxproc = args.maxproc[0] + # Set directories input_directory = os.path.abspath(os.path.dirname(args.file)) @@ -119,7 +126,7 @@ def main(): args = parse_command_line_arguments() if args.postprocess: - print "Postprocessing the profiler statistics (will be appended to RMG.log)" + logging.info("Postprocessing the profiler statistics (will be appended to RMG.log)") else: # Initialize the logging system (resets the RMG.log file) level = logging.INFO @@ -136,6 +143,7 @@ def main(): kwargs = { 'restart': args.restart, 'walltime': args.walltime, + 'maxproc': args.maxproc, 'kineticsdatastore': args.kineticsdatastore } diff --git a/rmgpy/__init__.py b/rmgpy/__init__.py index eedf3c6e18..598e6f28d4 100644 --- a/rmgpy/__init__.py +++ b/rmgpy/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/chemkin.pxd b/rmgpy/chemkin.pxd index f23407f709..1d5a4fdfe6 100644 --- a/rmgpy/chemkin.pxd +++ b/rmgpy/chemkin.pxd @@ -1,11 +1,8 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index bfd042577d..5848fa5a8a 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -1,11 +1,8 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - ############################################################################### # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -138,7 +135,7 @@ def readThermoEntry(entry, Tmin=0, Tint=0, Tmax=0): a4_low = Ffloat(lines[3][15:30].strip()) a5_low = Ffloat(lines[3][30:45].strip()) a6_low = Ffloat(lines[3][45:60].strip()) - except (IndexError, ValueError), e: + except (IndexError, ValueError) as e: logging.warning('Error while reading thermo entry for species {0}'.format(species)) logging.warning(e.message) return species, None, None @@ -264,6 +261,8 @@ def readKineticsEntry(entry, speciesDict, Aunits, Eunits): elif 'explicit reverse' in kinetics or reaction.duplicate: # it's a normal high-P reaction - the extra lines were only either REV (explicit reverse) or DUP (duplicate) reaction.kinetics = kinetics['arrhenius high'] + elif 'sticking coefficient' in kinetics: + reaction.kinetics = kinetics['sticking coefficient'] else: raise ChemkinError( 'Unable to understand all additional information lines for reaction {0}.'.format(entry)) @@ -514,7 +513,16 @@ def _readKineticsLine(line, reaction, speciesDict, Eunits, kunits, klow_units, k reaction.reversible = False else: logging.info("Ignoring explicit reverse rate for reaction {0}".format(reaction)) - + elif line.strip() == 'STICK': + # Convert what we thought was Arrhenius into StickingCoefficient + k = kinetics['arrhenius high'] + kinetics['sticking coefficient'] = _kinetics.StickingCoefficient( + A=k.A.value, + n=k.n, + Ea=k.Ea, + T0=k.T0, + ) + del kinetics['arrhenius high'] else: # Assume a list of collider efficiencies try: @@ -1323,12 +1331,12 @@ def readReactionsBlock(f, speciesDict, readComments = True): try: reaction = readKineticsEntry(kinetics, speciesDict, Aunits, Eunits) reaction = readReactionComments(reaction, comments, read = readComments) - except ChemkinError, e: + except ChemkinError as e: if e.message == "Skip reaction!": logging.warning("Skipping the reaction {0!r}".format(kinetics)) continue else: - raise e + raise reactionList.append(reaction) return reactionList @@ -1407,7 +1415,11 @@ def getSpeciesIdentifier(species): # As a last resort, just use the index if species.index >= 0: - name = 'S({0:d})'.format(species.index) + if 'X' in name: + # Helpful to keep X in the names of all surface species. + name = 'SX({0:d})'.format(species.index) + else: + name = 'S({0:d})'.format(species.index) if len(name) <= 10: return name @@ -1650,30 +1662,48 @@ def writeKineticsEntry(reaction, speciesList, verbose = True, javaLibrary = Fals string += '{0!s:<51} '.format(reaction_string) - if isinstance(kinetics, _kinetics.Arrhenius): + if isinstance(kinetics, _kinetics.StickingCoefficient): + string += '{0:<9.3e} {1:<9.3f} {2:<9.3f}'.format( + kinetics.A.value_si / (kinetics.T0.value_si ** kinetics.n.value_si), + kinetics.n.value_si, + kinetics.Ea.value_si / 4184. + ) + string += '\n STICK' + elif isinstance(kinetics, _kinetics.Arrhenius): + if not isinstance(kinetics, _kinetics.SurfaceArrhenius): + assert 0.999 < kinetics.A.getConversionFactorFromSItoCmMolS() / 1.0e6 ** (numReactants - 1) < 1.001, """ + Gas phase reaction \n{} + with kinetics \n{} + with {} reactants was expected to have + kinetics.A.getConversionFactorFromSItoCmMolS() = {} + but instead it is {} + """.format(string, repr(kinetics), numReactants, 1.0e6**(numReactants-1), kinetics.A.getConversionFactorFromSItoCmMolS()) + # debugging; for gas phase only string += '{0:<9.6e} {1:<9.3f} {2:<9.3f}'.format( - kinetics.A.value_si/ (kinetics.T0.value_si ** kinetics.n.value_si) * 1.0e6 ** (numReactants - 1), + kinetics.A.value_si / (kinetics.T0.value_si ** kinetics.n.value_si) * kinetics.A.getConversionFactorFromSItoCmMolS(), kinetics.n.value_si, kinetics.Ea.value_si / 4184. ) elif isinstance(kinetics, (_kinetics.Lindemann, _kinetics.Troe)): arrhenius = kinetics.arrheniusHigh string += '{0:<9.3e} {1:<9.3f} {2:<9.3f}'.format( - arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * 1.0e6 ** (numReactants - 1), + arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * arrhenius.A.getConversionFactorFromSItoCmMolS(), arrhenius.n.value_si, arrhenius.Ea.value_si / 4184. ) elif isinstance(kinetics, _kinetics.ThirdBody): arrhenius = kinetics.arrheniusLow + assert 0.999 < arrhenius.A.getConversionFactorFromSItoCmMolS() / 1.0e6 ** (numReactants) < 1.001 # debugging; for gas phase only string += '{0:<9.3e} {1:<9.3f} {2:<9.3f}'.format( - arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * 1.0e6 ** (numReactants), + arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * arrhenius.A.getConversionFactorFromSItoCmMolS(), arrhenius.n.value_si, arrhenius.Ea.value_si / 4184. ) elif hasattr(kinetics,'highPlimit') and kinetics.highPlimit is not None: arrhenius = kinetics.highPlimit + assert 0.999 < arrhenius.A.getConversionFactorFromSItoCmMolS() / 1.0e6 ** (numReactants - 1) < 1.001 # debugging; for gas phase only string += '{0:<9.3e} {1:<9.3f} {2:<9.3f}'.format( - arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * 1.0e6 ** (numReactants - 1), + arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * arrhenius.A.getConversionFactorFromSItoCmMolS(), arrhenius.n.value_si, arrhenius.Ea.value_si / 4184. ) @@ -1702,8 +1732,9 @@ def writeKineticsEntry(reaction, speciesList, verbose = True, javaLibrary = Fals if isinstance(kinetics, (_kinetics.Lindemann, _kinetics.Troe)): # Write low-P kinetics arrhenius = kinetics.arrheniusLow + assert 0.999 < arrhenius.A.getConversionFactorFromSItoCmMolS() / 1.0e6 ** (numReactants) < 1.001 # debugging; for gas phase only string += ' LOW/ {0:<9.3e} {1:<9.3f} {2:<9.3f}/\n'.format( - arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * 1.0e6 ** (numReactants), + arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * arrhenius.A.getConversionFactorFromSItoCmMolS(), arrhenius.n.value_si, arrhenius.Ea.value_si / 4184. ) @@ -1717,14 +1748,16 @@ def writeKineticsEntry(reaction, speciesList, verbose = True, javaLibrary = Fals for P, arrhenius in zip(kinetics.pressures.value_si, kinetics.arrhenius): if isinstance(arrhenius, _kinetics.MultiArrhenius): for arrh in arrhenius.arrhenius: + assert 0.999 < arrh.A.getConversionFactorFromSItoCmMolS() / 1.0e6 ** (numReactants - 1) < 1.001 # debugging; for gas phase only string += ' PLOG/ {0:<9.6f} {1:<9.3e} {2:<9.3f} {3:<9.3f}/\n'.format(P / 101325., - arrh.A.value_si / (arrh.T0.value_si ** arrh.n.value_si) * 1.0e6 ** (numReactants - 1), + arrh.A.value_si / (arrh.T0.value_si ** arrh.n.value_si) * arrh.A.getConversionFactorFromSItoCmMolS(), arrh.n.value_si, arrh.Ea.value_si / 4184. ) else: - string += ' PLOG/ {0:<9.3f} {1:<9.3e} {2:<9.3f} {3:<9.3f}/\n'.format(P / 101325., - arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * 1.0e6 ** (numReactants - 1), + assert 0.999 < arrhenius.A.getConversionFactorFromSItoCmMolS() / 1.0e6 ** (numReactants - 1) < 1.001 # debugging; for gas phase only + string += ' PLOG/ {0:<9.6f} {1:<9.3e} {2:<9.3f} {3:<9.3f}/\n'.format(P / 101325., + arrhenius.A.value_si / (arrhenius.T0.value_si ** arrhenius.n.value_si) * arrhenius.A.getConversionFactorFromSItoCmMolS(), arrhenius.n.value_si, arrhenius.Ea.value_si / 4184. ) @@ -1745,7 +1778,7 @@ def writeKineticsEntry(reaction, speciesList, verbose = True, javaLibrary = Fals for i in range(kinetics.degreeT): for j in range(kinetics.degreeP): coeffs.append(kinetics.coeffs.value_si[i,j]) - coeffs[0] += 6 * (numReactants - 1) + coeffs[0] += 6 * (numReactants - 1) # bypassing the Units.getConversionFactorFromSItoCmMolS() because it's in log10 space? for i in range(len(coeffs)): if i % 5 == 0: string += ' CHEB/' string += ' {0:<12.3e}'.format(coeffs[i]) @@ -1921,7 +1954,7 @@ def saveChemkinFile(path, species, reactions, verbose = True, checkForDuplicates # Thermodynamics section f.write('THERM ALL\n') - f.write(' 300.000 1000.000 5000.000\n\n') + f.write(' 300.000 1000.000 5000.000\n\n') for spec in sorted_species: f.write(writeThermoEntry(spec, verbose=verbose)) f.write('\n') @@ -1946,6 +1979,62 @@ def saveChemkinFile(path, species, reactions, verbose = True, checkForDuplicates f.close() logging.info("Chemkin file contains {0} reactions.".format(__chemkin_reaction_count)) __chemkin_reaction_count = None + +def saveChemkinSurfaceFile(path, species, reactions, verbose = True, checkForDuplicates=True, + surfaceSiteDensity=None): + """ + Save a Chemkin *surface* input file to `path` on disk containing the provided lists + of `species` and `reactions`. + If checkForDuplicates is False then we don't check for unlabeled duplicate reactions, + thus saving time (eg. if you are sure you've already labeled them as duplicate). + """ + # Check for duplicate + if checkForDuplicates: + markDuplicateReactions(reactions) + + f = open(path, 'w') + + sorted_species = sorted(species, key=lambda species: species.index) + + # Species section + surface_name = None + if surface_name: + f.write('SITE/{}/'.format(surface_name)) + else: + f.write('SITE ') + if surfaceSiteDensity: + f.write(' SDEN/{0:.4E}/ ! mol/cm^2\n'.format(surfaceSiteDensity.value_si*1e-4)) + else: + f.write(' SDEN/2.72E-9/ ! mol/cm^2 DEFAULT!') + # todo: add surface site density from reactor simulation + for spec in sorted_species: + label = getSpeciesIdentifier(spec) + # todo: add /2/ to bidentate species etc. + if verbose: + f.write(' {0!s:<16} ! {1}\n'.format(label, str(spec))) + else: + f.write(' {0!s:<16}\n'.format(label)) + f.write('END\n\n\n\n') + + # Thermodynamics section + f.write('THERM ALL\n') + f.write(' 300.000 1000.000 5000.000\n\n') + for spec in sorted_species: + f.write(writeThermoEntry(spec, verbose=verbose)) + f.write('\n') + f.write('END\n\n\n\n') + + # Reactions section + f.write('REACTIONS KCAL/MOLE MOLES\n\n') + global __chemkin_reaction_count + __chemkin_reaction_count = 0 + for rxn in reactions: + f.write(writeKineticsEntry(rxn, speciesList=species, verbose=verbose)) + f.write('\n') + f.write('END\n\n') + f.close() + logging.info("Chemkin file contains {0} reactions.".format(__chemkin_reaction_count)) + __chemkin_reaction_count = None def saveJavaKineticsLibrary(path, species, reactions): """ @@ -1993,46 +2082,93 @@ def saveChemkin(reactionModel, path, verbose_path, dictionaryPath=None, transpor """ Save a Chemkin file for the current model as well as any desired output species and reactions to `path`. If `saveEdgeSpecies` is True, then - a chemkin file and dictionary file for the core and edge species and reactions - will be saved. + a chemkin file and dictionary file for the core AND edge species and reactions + will be saved. It also saves verbose versions of each file. """ - - if saveEdgeSpecies == False: + if saveEdgeSpecies: + speciesList = reactionModel.core.species + reactionModel.edge.species + rxnList = reactionModel.core.reactions + reactionModel.edge.reactions + else: speciesList = reactionModel.core.species + reactionModel.outputSpeciesList rxnList = reactionModel.core.reactions + reactionModel.outputReactionList - saveChemkinFile(path, speciesList, rxnList, verbose = False, checkForDuplicates=False) # We should already have marked everything as duplicates by now - logging.info('Saving current model to verbose Chemkin file...') - saveChemkinFile(verbose_path, speciesList, rxnList, verbose = True, checkForDuplicates=False) - if dictionaryPath: - saveSpeciesDictionary(dictionaryPath, speciesList) - if transportPath: - saveTransportFile(transportPath, speciesList) - + + if any([s.containsSurfaceSite() for s in reactionModel.core.species]): + # it's a surface model + root, ext = os.path.splitext(path) + gas_path = root + '-gas' + ext + surface_path = root + '-surface' + ext + root, ext = os.path.splitext(verbose_path) + gas_verbose_path = root + '-gas' + ext + surface_verbose_path = root + '-surface' + ext + + surface_speciesList = [] + gas_speciesList = [] + surface_rxnList = [] + gas_rxnList = [] + + for s in speciesList: + if s.containsSurfaceSite(): + surface_speciesList.append(s) + else: + gas_speciesList.append(s) + for r in rxnList: + if r.isSurfaceReaction(): + surface_rxnList.append(r) + else: + gas_rxnList.append(r) + + saveChemkinFile(gas_path, gas_speciesList, gas_rxnList, verbose=False, checkForDuplicates=False) # We should already have marked everything as duplicates by now + saveChemkinSurfaceFile(surface_path, surface_speciesList, surface_rxnList, verbose=False, checkForDuplicates=False, surfaceSiteDensity=reactionModel.surfaceSiteDensity) # We should already have marked everything as duplicates by now + logging.info('Saving annotated version of Chemkin files...') + saveChemkinFile(gas_verbose_path, gas_speciesList, gas_rxnList, verbose=True, checkForDuplicates=False) # We should already have marked everything as duplicates by now + saveChemkinSurfaceFile(surface_verbose_path, surface_speciesList, surface_rxnList, verbose=True, checkForDuplicates=False, surfaceSiteDensity=reactionModel.surfaceSiteDensity) # We should already have marked everything as duplicates by now + else: - speciesList = reactionModel.core.species + reactionModel.edge.species - rxnList = reactionModel.core.reactions + reactionModel.edge.reactions - saveChemkinFile(path, speciesList, rxnList, verbose = False, checkForDuplicates=False) - logging.info('Saving current core and edge to verbose Chemkin file...') - saveChemkinFile(verbose_path, speciesList, rxnList, verbose = True, checkForDuplicates=False) - if dictionaryPath: - saveSpeciesDictionary(dictionaryPath, speciesList) - if transportPath: - saveTransportFile(transportPath, speciesList) + # Gas phase only + saveChemkinFile(path, speciesList, rxnList, verbose = False, checkForDuplicates=False) # We should already have marked everything as duplicates by now + logging.info('Saving annotated version of Chemkin file...') + saveChemkinFile(verbose_path, speciesList, rxnList, verbose=True, checkForDuplicates=False) + if dictionaryPath: + saveSpeciesDictionary(dictionaryPath, speciesList) + if transportPath: + saveTransportFile(transportPath, speciesList) def saveChemkinFiles(rmg): """ Save the current reaction model to a set of Chemkin files. - """ + """ + + # todo: make this an attribute or method of reactionModel + is_surface_model = any([s.containsSurfaceSite() for s in rmg.reactionModel.core.species]) + logging.info('Saving current model core to Chemkin file...') this_chemkin_path = os.path.join(rmg.outputDirectory, 'chemkin', 'chem{0:04d}.inp'.format(len(rmg.reactionModel.core.species))) latest_chemkin_path = os.path.join(rmg.outputDirectory, 'chemkin','chem.inp') latest_chemkin_verbose_path = os.path.join(rmg.outputDirectory, 'chemkin', 'chem_annotated.inp') latest_dictionary_path = os.path.join(rmg.outputDirectory, 'chemkin','species_dictionary.txt') latest_transport_path = os.path.join(rmg.outputDirectory, 'chemkin', 'tran.dat') - saveChemkin(rmg.reactionModel, this_chemkin_path, latest_chemkin_verbose_path, latest_dictionary_path, latest_transport_path, False) - if os.path.exists(latest_chemkin_path): - os.unlink(latest_chemkin_path) - shutil.copy2(this_chemkin_path,latest_chemkin_path) + saveChemkin(rmg.reactionModel, + this_chemkin_path, + latest_chemkin_verbose_path, + latest_dictionary_path, + latest_transport_path, + saveEdgeSpecies=False) + + if is_surface_model: + paths = [] + for phase in ['surface', 'gas']: + root, ext = os.path.splitext(this_chemkin_path) + path1 = root + '-' + phase + ext + root, ext = os.path.splitext(latest_chemkin_path) + path2 = root + '-' + phase + ext + paths.append((path1, path2)) + else: + paths = [(this_chemkin_path, latest_chemkin_path)] + + for this_chemkin_path, latest_chemkin_path in paths: + if os.path.exists(latest_chemkin_path): + os.unlink(latest_chemkin_path) + shutil.copy2(this_chemkin_path,latest_chemkin_path) if rmg.saveEdgeSpecies == True: logging.info('Saving current model core and edge to Chemkin file...') @@ -2042,9 +2178,23 @@ def saveChemkinFiles(rmg): latest_dictionary_path = os.path.join(rmg.outputDirectory, 'chemkin','species_edge_dictionary.txt') latest_transport_path = None saveChemkin(rmg.reactionModel, this_chemkin_path, latest_chemkin_verbose_path, latest_dictionary_path, latest_transport_path, rmg.saveEdgeSpecies) - if os.path.exists(latest_chemkin_path): - os.unlink(latest_chemkin_path) - shutil.copy2(this_chemkin_path,latest_chemkin_path) + + if is_surface_model: + paths = [] + for phase in ['surface', 'gas']: + root, ext = os.path.splitext(this_chemkin_path) + path1 = root + '-' + phase + ext + root, ext = os.path.splitext(latest_chemkin_path) + path2 = root + '-' + phase + ext + paths.append((path1, path2)) + else: + paths = [(this_chemkin_path, latest_chemkin_path)] + + for this_chemkin_path, latest_chemkin_path in paths: + if os.path.exists(latest_chemkin_path): + os.unlink(latest_chemkin_path) + shutil.copy2(this_chemkin_path,latest_chemkin_path) + def writeElementsSection(f): """ @@ -2056,16 +2206,16 @@ def writeElementsSection(f): s = 'ELEMENTS\n' # map of isotope elements with chemkin-compatible element representation: - elements = ('H', ('H', 2), ('H',3), 'C', ('C', 13), 'O', ('O',18), 'N', 'Ne', 'Ar', 'He', 'Si', 'S', 'Cl') for el in elements: if isinstance(el, tuple): symbol, isotope = el chemkinName = getElement(symbol, isotope=isotope).chemkinName mass = 1000 * getElement(symbol, isotope=isotope).mass - s += '\t' + chemkinName + ' /' + '{0:.3f}'.format(mass) + '/' + '\n' + s += '\t{0} /{1:.3f}/\n'.format(chemkinName, mass) else: s += '\t' + el + '\n' + s += '\tX /195.083/\n' s += 'END\n\n' f.write(s) diff --git a/rmgpy/chemkinTest.py b/rmgpy/chemkinTest.py index 9097404f53..7b1a0e689a 100644 --- a/rmgpy/chemkinTest.py +++ b/rmgpy/chemkinTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constants.pxd b/rmgpy/constants.pxd index 56fc36c2c8..775ecaa81a 100644 --- a/rmgpy/constants.pxd +++ b/rmgpy/constants.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constants.py b/rmgpy/constants.py index a0aafe9d09..604bdaa75b 100644 --- a/rmgpy/constants.py +++ b/rmgpy/constants.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constantsTest.py b/rmgpy/constantsTest.py index c21b3d4430..69f57509fe 100644 --- a/rmgpy/constantsTest.py +++ b/rmgpy/constantsTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constraints.py b/rmgpy/constraints.py index 459f7811e9..5a65121ba8 100644 --- a/rmgpy/constraints.py +++ b/rmgpy/constraints.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/constraintsTest.py b/rmgpy/constraintsTest.py index 8dd37c27cb..d8643bba1d 100644 --- a/rmgpy/constraintsTest.py +++ b/rmgpy/constraintsTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/__init__.py b/rmgpy/data/__init__.py index 2af4b50be9..a1ecd741f8 100644 --- a/rmgpy/data/__init__.py +++ b/rmgpy/data/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index 6b1208ebf6..43fa934675 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -374,19 +374,19 @@ def loadOld(self, dictstr, treestr, libstr, numParameters, numLabels=1, pattern= # Load dictionary, library, and (optionally) tree try: self.loadOldDictionary(dictstr, pattern) - except Exception, e: + except Exception: logging.error('Error while reading database {0!r}.'.format(os.path.dirname(dictstr))) raise try: if treestr != '': self.loadOldTree(treestr) - except Exception, e: + except Exception: logging.error('Error while reading database {0!r}.'.format(os.path.dirname(treestr))) raise try: self.loadOldLibrary(libstr, numParameters, numLabels) - except Exception, e: + except Exception: logging.error('Error while reading database {0!r}.'.format(os.path.dirname(libstr))) raise @@ -433,10 +433,10 @@ def loadOldDictionary(self, path, pattern): label = record.splitlines()[0] # Add record to dictionary self.entries[label] = Entry(label=label, item=record) - except DatabaseError, e: + except DatabaseError as e: logging.exception(str(e)) raise - except IOError, e: + except IOError as e: logging.exception('Database dictionary file "' + e.filename + '" not found.') raise finally: @@ -456,7 +456,7 @@ def loadOldDictionary(self, path, pattern): self.entries[label].item = Group().fromAdjacencyList(record) else: self.entries[label].item = Molecule().fromAdjacencyList(record,saturateH=True) - except InvalidAdjacencyListError, e: + except InvalidAdjacencyListError: logging.error('Error while loading old-style dictionary "{0}"'.format(path)) logging.error('Error occurred while parsing adjacency list "{0}"'.format(label)) raise @@ -529,7 +529,7 @@ def loadOldTree(self, path): ftree = open(path, 'r') tree = ftree.read() - except IOError, e: + except IOError: logging.exception('Database tree file "' + e.filename + '" not found.') finally: ftree.close() @@ -615,7 +615,7 @@ def parseOldLibrary(self, path, numParameters, numLabels=1): try: parameters = self.processOldLibraryEntry(info[offset:offset+numParameters]) offset += numParameters - except (IndexError, ValueError), e: + except (IndexError, ValueError): parameters = info[offset] offset += 1 # Remaining part of string is comment @@ -624,12 +624,12 @@ def parseOldLibrary(self, path, numParameters, numLabels=1): entries.append((index, label, parameters, comment)) - except DatabaseError, e: + except DatabaseError as e: logging.exception(str(e)) logging.exception("path = '{0}'".format(path)) logging.exception("line = '{0}'".format(line)) raise - except IOError, e: + except IOError as e: logging.exception('Database library file "' + e.filename + '" not found.') raise finally: @@ -753,7 +753,7 @@ def comment(s): f.close() - except IOError, e: + except IOError: logging.exception('Unable to save old-style dictionary to "{0}".'.format(os.path.abspath(path))) raise @@ -785,7 +785,7 @@ def saveOldTree(self, path): f.write('\n') f.write(self.generateOldTree(self.top, 1)) f.close() - except IOError, e: + except IOError: logging.exception('Unable to save old-style tree to "{0}".'.format(os.path.abspath(path))) raise @@ -826,7 +826,7 @@ def saveOldLibrary(self, path): f.write('{:s} '.format(' '.join(['{:<10g}'.format(d) for d in data]))) f.write(u' {:s}\n'.format(comment)) f.close() - except IOError, e: + except IOError: logging.exception('Unable to save old-style library to "{0}".'.format(os.path.abspath(path))) raise diff --git a/rmgpy/data/baseTest.py b/rmgpy/data/baseTest.py index 9fab6afa90..855fdf4d6a 100644 --- a/rmgpy/data/baseTest.py +++ b/rmgpy/data/baseTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/__init__.py b/rmgpy/data/kinetics/__init__.py index eef2258072..25bdc16c99 100644 --- a/rmgpy/data/kinetics/__init__.py +++ b/rmgpy/data/kinetics/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index 9cd21160ed..c4bebaa21e 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -198,7 +198,7 @@ def ensure_independent_atom_ids(input_species, resonance=True): Modifies the list in place (replacing :class:`Molecule` with :class:`Species`). Returns None. """ - ensure_species(input_species, resonance=resonance) + ensure_species(input_species, resonance=resonance, keep_isomorphic=True) # Method to check that all species' atom ids are different def independent_ids(): num_atoms = 0 @@ -214,7 +214,7 @@ def independent_ids(): logging.debug('identical atom ids found between species. regenerating') for species in input_species: unreactive_mol_list = [mol for mol in species.molecule if not mol.reactive] - mol = species.molecule[0] + mol = [mol for mol in species.molecule if mol.reactive][0] # Choose first reactive molecule mol.assignAtomIDs() species.molecule = [mol] # Remake resonance structures with new labels @@ -275,7 +275,6 @@ def find_degenerate_reactions(rxn_list, same_reactants=None, template=None, kine # with degenerate transition states sorted_rxns = [] for rxn0 in selected_rxns: - # find resonance structures for rxn0 rxn0.ensure_species() if len(sorted_rxns) == 0: # This is the first reaction, so create a new sublist @@ -288,9 +287,9 @@ def find_degenerate_reactions(rxn_list, same_reactants=None, template=None, kine identical = False sameTemplate = True for rxn in sub_list: - isomorphic = rxn0.isIsomorphic(rxn, checkIdentical=False, checkTemplateRxnProducts=True) + isomorphic = rxn0.isIsomorphic(rxn, checkIdentical=False, strict=False, checkTemplateRxnProducts=True) if isomorphic: - identical = rxn0.isIsomorphic(rxn, checkIdentical=True, checkTemplateRxnProducts=True) + identical = rxn0.isIsomorphic(rxn, checkIdentical=True, strict=False, checkTemplateRxnProducts=True) if identical: # An exact copy of rxn0 is already in our list, so we can move on break @@ -402,3 +401,21 @@ def reduce_same_reactant_degeneracy(reaction, same_reactants=None): 'Degeneracy of reaction {} was decreased by 50% to {} since two of the reactants ' 'are identical'.format(reaction, reaction.degeneracy) ) + +def getAllDescendants(entry): + """ + retrieve all the descendants of entry + """ + newNodes = [entry] + totNodes = [] + tempNodes = [] + while newNodes != []: + for entry2 in newNodes: + for child in entry2.children: + tempNodes.append(child) + totNodes.extend(newNodes) + newNodes = tempNodes + tempNodes = [] + + totNodes.remove(entry) + return totNodes diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index be63e3a8dc..5f5bcfa3e7 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -37,10 +37,11 @@ import rmgpy.constants as constants from rmgpy.kinetics import Arrhenius, ArrheniusEP, ThirdBody, Lindemann, Troe, \ PDepArrhenius, MultiArrhenius, MultiPDepArrhenius, \ - Chebyshev, KineticsData + Chebyshev, KineticsData, StickingCoefficient, \ + StickingCoefficientBEP, SurfaceArrhenius, SurfaceArrheniusBEP from rmgpy.molecule import Molecule, Group from rmgpy.species import Species -from rmgpy.reaction import Reaction, isomorphic_species_lists +from rmgpy.reaction import Reaction, same_species_lists from rmgpy.data.base import LogicNode from .family import KineticsFamily @@ -73,6 +74,10 @@ def __init__(self): 'ThirdBody': ThirdBody, 'Lindemann': Lindemann, 'Troe': Troe, + 'StickingCoefficient': StickingCoefficient, + 'StickingCoefficientBEP': StickingCoefficientBEP, + 'SurfaceArrhenius': SurfaceArrhenius, + 'SurfaceArrheniusBEP': SurfaceArrheniusBEP, 'R': constants.R, } self.global_context = {} @@ -207,7 +212,11 @@ def loadFamilies(self, path, families=None, depositories=None): for label in selected_families: familyPath = os.path.join(path, label) family = KineticsFamily(label=label) - family.load(familyPath, self.local_context, self.global_context, depositoryLabels=depositories) + try: + family.load(familyPath, self.local_context, self.global_context, depositoryLabels=depositories) + except: + logging.error("Error when loading reaction family {!r}".format(familyPath)) + raise self.families[label] = family def loadLibraries(self, path, libraries=None): @@ -244,7 +253,11 @@ def loadLibraries(self, path, libraries=None): label=os.path.dirname(library_file)[len(path)+1:] logging.info('Loading kinetics library {0} from {1}...'.format(label, library_file)) library = KineticsLibrary(label=label) - library.load(library_file, self.local_context, self.global_context) + try: + library.load(library_file, self.local_context, self.global_context) + except: + logging.error("Problem loading reaction library {0!r}".format(library_file)) + raise self.libraries[library.label] = library self.libraryOrder.append((library.label,'Reaction Library')) @@ -465,6 +478,8 @@ def generate_reactions_from_families(self, reactants, products=None, only_famili # Check if the reactants are the same # If they refer to the same memory address, then make a deep copy so # they can be manipulated independently + if isinstance(reactants, tuple): + reactants = list(reactants) same_reactants = 0 if len(reactants) == 2: if reactants[0] is reactants[1]: @@ -499,8 +514,6 @@ def generate_reactions_from_families(self, reactants, products=None, only_famili same_reactants = 2 # Label reactant atoms for proper degeneracy calculation (cannot be in tuple) - if isinstance(reactants, tuple): - reactants = list(reactants) ensure_independent_atom_ids(reactants, resonance=resonance) combos = generate_molecule_combos(reactants) @@ -532,7 +545,12 @@ def react_molecules(self, molecules, products=None, only_families=None, prod_res reaction_list = [] for label, family in self.families.iteritems(): if only_families is None or label in only_families: - reaction_list.extend(family.generateReactions(molecules, products=products, prod_resonance=prod_resonance)) + try: + reaction_list.extend(family.generateReactions(molecules, products=products, prod_resonance=prod_resonance)) + except: + logging.error("Problem family: {}".format(label)) + logging.error("Problem reactants: {}".format(molecules)) + raise for reactant in molecules: reactant.clearLabeledAtoms() @@ -602,11 +620,11 @@ def getForwardReactionForFamilyEntry(self, entry, family, thermoDatabase): # Remove from that set any reactions that don't produce the desired reactants and products forward = []; reverse = [] for rxn in generatedReactions: - if (isomorphic_species_lists(reaction.reactants, rxn.reactants) - and isomorphic_species_lists(reaction.products, rxn.products)): + if (same_species_lists(reaction.reactants, rxn.reactants) + and same_species_lists(reaction.products, rxn.products)): forward.append(rxn) - if (isomorphic_species_lists(reaction.reactants, rxn.products) - and isomorphic_species_lists(reaction.products, rxn.reactants)): + if (same_species_lists(reaction.reactants, rxn.products) + and same_species_lists(reaction.products, rxn.reactants)): reverse.append(rxn) # We should now know whether the reaction is given in the forward or diff --git a/rmgpy/data/kinetics/depository.py b/rmgpy/data/kinetics/depository.py index 60faffde83..bdbed62aa5 100644 --- a/rmgpy/data/kinetics/depository.py +++ b/rmgpy/data/kinetics/depository.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index b6f448373c..46515e2aa4 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -39,20 +39,24 @@ import codecs from copy import deepcopy from collections import OrderedDict +from sklearn.model_selection import KFold from rmgpy.constraints import failsSpeciesConstraints from rmgpy.data.base import Database, Entry, LogicNode, LogicOr, ForbiddenStructures,\ getAllCombinations -from rmgpy.reaction import Reaction, isomorphic_species_lists +from rmgpy.reaction import Reaction, same_species_lists from rmgpy import settings from rmgpy.reaction import Reaction -from rmgpy.kinetics import Arrhenius +from rmgpy.kinetics import Arrhenius, SurfaceArrhenius,\ + SurfaceArrheniusBEP, StickingCoefficient, StickingCoefficientBEP +from rmgpy.kinetics.arrhenius import ArrheniusBM from rmgpy.molecule import Bond, GroupBond, Group, Molecule from rmgpy.molecule.resonance import generate_optimal_aromatic_resonance_structures from rmgpy.species import Species +from rmgpy.molecule.atomtype import atomTypes from .common import saveEntry, ensure_species, find_degenerate_reactions, generate_molecule_combos,\ - ensure_independent_atom_ids + ensure_independent_atom_ids, getAllDescendants from .depository import KineticsDepository from .groups import KineticsGroups from .rules import KineticsRules @@ -301,7 +305,9 @@ def __apply(self, struct, doForward, unique): elif (action[0] == 'FORM_BOND' and doForward) or (action[0] == 'BREAK_BOND' and not doForward): if struct.hasBond(atom1, atom2): raise InvalidActionError('Attempted to create an existing bond.') - bond = GroupBond(atom1, atom2, order=[1]) if pattern else Bond(atom1, atom2, order=1) + if info not in (1, 0): # Can only form single or vdW bonds + raise InvalidActionError('Attempted to create bond of type {:!r}'.format(info)) + bond = GroupBond(atom1, atom2, order=[info]) if pattern else Bond(atom1, atom2, order=info) struct.addBond(bond) atom1.applyAction(['FORM_BOND', label1, info, label2]) atom2.applyAction(['FORM_BOND', label1, info, label2]) @@ -367,6 +373,7 @@ def applyReverse(self, struct, unique=True): ################################################################################ + class KineticsFamily(Database): """ A class for working with an RMG kinetics family: a set of reactions with @@ -540,7 +547,7 @@ def loadOldTemplate(self, path): self.forwardTemplate.reactants.append(token) elif token != '+' and atArrow: self.forwardTemplate.products.append(token) - except IOError, e: + except IOError as e: logging.exception('Database template file "' + e.filename + '" not found.') raise finally: @@ -635,19 +642,20 @@ def load(self, path, local_context=None, global_context=None, depositoryLabels=N local_context['reversible'] = None local_context['boundaryAtoms'] = None local_context['treeDistances'] = None + local_context['reverseMap'] = None self.groups = KineticsGroups(label='{0}/groups'.format(self.label)) logging.debug("Loading kinetics family groups from {0}".format(os.path.join(path, 'groups.py'))) Database.load(self.groups, os.path.join(path, 'groups.py'), local_context, global_context) self.name = self.label self.boundaryAtoms = local_context.get('boundaryAtoms', None) self.treeDistances = local_context.get('treeDistances',None) - + self.reverseMap = local_context.get('reverseMap',None) # Generate the reverse template if necessary self.forwardTemplate.reactants = [self.groups.entries[label] for label in self.forwardTemplate.reactants] if self.ownReverse: self.forwardTemplate.products = self.forwardTemplate.reactants[:] self.reverseTemplate = None - self.reverseRecipe = None + self.reverseRecipe = self.forwardRecipe.getReverse() else: self.reverse = local_context.get('reverse', None) self.reversible = True if local_context.get('reversible', None) is None else local_context.get('reversible', None) @@ -1052,7 +1060,7 @@ def getRateRule(self, template): raise ValueError('No entry for template {0}.'.format(template)) return entry - def addKineticsRulesFromTrainingSet(self, thermoDatabase=None): + def addKineticsRulesFromTrainingSet(self, thermoDatabase=None,trainIndices=None): """ For each reaction involving real reactants and products in the training set, add a rate rule for that reaction. @@ -1064,12 +1072,21 @@ def addKineticsRulesFromTrainingSet(self, thermoDatabase=None): logging.info('Must be because you turned off the training depository.') return + # Determine number of parallel processes. + from rmgpy.rmg.main import determine_procnum_from_RAM + procnum = determine_procnum_from_RAM() + tentries = depository.entries index = max([e.index for e in self.rules.getEntries()] or [0]) + 1 entries = depository.entries.values() entries.sort(key=lambda x: x.index) + + if trainIndices is not None: + entries = np.array(entries) + entries = entries[trainIndices] + reverse_entries = [] for entry in entries: try: @@ -1086,12 +1103,36 @@ def addKineticsRulesFromTrainingSet(self, thermoDatabase=None): data = deepcopy(entry.data) data.changeT0(1) + if type(data) is Arrhenius: # more specific than isinstance(data,Arrhenius) because we want to exclude inherited subclasses! + data = data.toArrheniusEP() + elif isinstance(data, StickingCoefficient): + data = StickingCoefficientBEP( #todo: perhaps make a method StickingCoefficient.StickingCoefficientBEP analogous to Arrhenius.toArrheniusEP + A = deepcopy(data.A), + n = deepcopy(data.n), + alpha = 0, + E0 = deepcopy(data.Ea), + Tmin = deepcopy(data.Tmin), + Tmax = deepcopy(data.Tmax) + ) + elif isinstance(data, SurfaceArrhenius): + data = SurfaceArrheniusBEP( #todo: perhaps make a method SurfaceArrhenius.toSurfaceArrheniusBEP analogous to Arrhenius.toArrheniusEP + A = deepcopy(data.A), + n = deepcopy(data.n), + alpha = 0, + E0 = deepcopy(data.Ea), + Tmin = deepcopy(data.Tmin), + Tmax = deepcopy(data.Tmax) + ) + else: + raise NotImplementedError("Unexpected training kinetics type {} for {}".format(type(data), entry)) + + new_entry = Entry( index = index, label = ';'.join([g.label for g in template]), item=Reaction(reactants=[g.item for g in template], products=[]), - data = data.toArrheniusEP(), + data=data, rank = entry.rank, reference=entry.reference, shortDesc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.shortDesc, @@ -1119,10 +1160,21 @@ def addKineticsRulesFromTrainingSet(self, thermoDatabase=None): # trainingSet=True used later to does not allow species to match a liquid phase library and get corrected thermo which will affect reverse rate calculation item = Reaction(reactants=[Species(molecule=[m.molecule[0].copy(deep=True)], label=m.label) for m in entry.item.reactants], products=[Species(molecule=[m.molecule[0].copy(deep=True)], label=m.label) for m in entry.item.products]) + + if procnum > 1: + # If QMTP and multiprocessing write QMTP files here in parallel. + from rmgpy.rmg.input import getInput + quantumMechanics = getInput('quantumMechanics') + if quantumMechanics: + quantumMechanics.runJobs(item.reactants+item.products, procnum=procnum) + for reactant in item.reactants: + # Clear atom labels to avoid effects on thermo generation, ok because this is a deepcopy + reactant.molecule[0].clearLabeledAtoms() reactant.generate_resonance_structures() reactant.thermo = thermoDatabase.getThermoData(reactant, trainingSet=True) for product in item.products: + product.molecule[0].clearLabeledAtoms() product.generate_resonance_structures() product.thermo = thermoDatabase.getThermoData(product,trainingSet=True) # Now that we have the thermo, we can get the reverse k(T) @@ -1277,16 +1329,19 @@ def applyRecipe(self, reactantStructures, forward=True, unique=True): else: self.reverseRecipe.applyForward(reactantStructure, unique) - if not reactantStructure.props['validAromatic']: - if isinstance(reactantStructure, Molecule): + # Now that we have applied the recipe, let's start calling + # this thing the productStructure (although it's the same object in memory) + productStructure = reactantStructure + + if not productStructure.props['validAromatic']: + if isinstance(productStructure, Molecule): # For molecules, kekulize the product to redistribute bonds appropriately - reactantStructure.kekulize() + productStructure.kekulize() else: # For groups, we ignore the product template for a purely aromatic group # If there is an analagous aliphatic group in the family, then the product template will be identical # There should NOT be any families that consist solely of aromatic reactant templates return [] - productStructure = reactantStructure if not forward: # Hardcoding of reaction family for reverse of radical recombination @@ -1402,11 +1457,16 @@ def applyRecipe(self, reactantStructures, forward=True, unique=True): # reaction templates return None + # Remove vdW bonds + for struct in productStructures: + struct.removeVanDerWaalsBonds() + # Make sure we don't create a different net charge between reactants and products reactant_net_charge = product_net_charge = 0 for struc in reactantStructures: struc.update() reactant_net_charge += struc.getNetCharge() + for struct in productStructures: # If product structures are Molecule objects, update their atom types # If product structures are Group objects and the reaction is in certain families @@ -1416,7 +1476,8 @@ def applyRecipe(self, reactantStructures, forward=True, unique=True): elif isinstance(struct, Group): struct.resetRingMembership() if label in ['1,2_insertion_co', 'r_addition_com', 'co_disproportionation', - 'intra_no2_ono_conversion', 'lone_electron_pair_bond']: + 'intra_no2_ono_conversion', 'lone_electron_pair_bond', + '1,2_nh3_elimination', '1,3_nh3_elimination']: struct.update_charge() else: raise TypeError('Expecting Molecule or Group object, not {0}'.format(struct.__class__.__name__)) @@ -1525,7 +1586,7 @@ def __createReaction(self, reactants, products, is_forward): """ # Make sure the products are in fact different than the reactants - if isomorphic_species_lists(reactants, products): + if same_species_lists(reactants, products): return None # Create and return template reaction object @@ -1554,15 +1615,25 @@ def __matchReactantToTemplate(self, reactant, templateReactant): matches the provided template reactant, or an empty list if not. """ - if isinstance(templateReactant, list): templateReactant = templateReactant[0] - struct = templateReactant.item - + if isinstance(templateReactant, list): + templateReactant = templateReactant[0] + + struct = templateReactant + + reactantContainsSurfaceSite = reactant.containsSurfaceSite() + if isinstance(struct, LogicNode): mappings = [] for child_structure in struct.getPossibleStructures(self.groups.entries): + if child_structure.containsSurfaceSite() != reactantContainsSurfaceSite: + # An adsorbed template can't match a gas-phase species and vice versa + continue mappings.extend(reactant.findSubgraphIsomorphisms(child_structure)) return mappings elif isinstance(struct, Group): + if struct.containsSurfaceSite() != reactantContainsSurfaceSite: + # An adsorbed template can't match a gas-phase species and vice versa + return [] return reactant.findSubgraphIsomorphisms(struct) else: raise NotImplementedError("Not expecting template of type {}".format(type(struct))) @@ -1624,6 +1695,8 @@ def addReverseAttribute(self, rxn, react_non_reactive=True): elif rxn.products[1].isIsomorphic(rxn.products[2]): sameReactants = 2 + ensure_independent_atom_ids(rxn.products) + reactionList = self.__generateReactions([spc.molecule for spc in rxn.products], products=rxn.reactants, forward=True, react_non_reactive=react_non_reactive) @@ -1658,7 +1731,7 @@ def addReverseAttribute(self, rxn, react_non_reactive=True): else: logging.error("Still experiencing error: Expecting one matching reverse reaction, not {0} in reaction family {1} for forward reaction {2}.\n".format(len(reactions), self.label, str(rxn))) raise KineticsError("Did not find reverse reaction in reaction family {0} for reaction {1}.".format(self.label, str(rxn))) - elif len(reactions) > 1 and not all([reactions[0].isIsomorphic(other, checkTemplateRxnProducts=True) for other in reactions]): + elif len(reactions) > 1 and not all([reactions[0].isIsomorphic(other, strict=False, checkTemplateRxnProducts=True) for other in reactions]): logging.error("Expecting one matching reverse reaction. Recieved {0} reactions with multiple non-isomorphic ones in reaction family {1} for forward reaction {2}.\n".format(len(reactions), self.label, str(rxn))) logging.info("Found the following reverse reactions") for rxn0 in reactions: @@ -1773,7 +1846,7 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson Degenerate reactions are returned as separate reactions. """ - rxnList = []; speciesList = [] + rxnList = [] # Wrap each reactant in a list if not already done (this is done to # allow for passing multiple resonance structures for each molecule) @@ -1788,14 +1861,25 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson else: template = self.reverseTemplate + if len(reactants) > len(template.reactants): #if the family has one template and is bimolecular split template into multiple reactants + try: + grps = template.reactants[0].item.split() + template_reactants = [] + for grp in grps: + template_reactants.append(grp) + except AttributeError: + template_reactants = [x.item for x in template.reactants] + else: + template_reactants = [x.item for x in template.reactants] + # Unimolecular reactants: A --> products - if len(reactants) == 1 and len(template.reactants) == 1: + if len(reactants) == 1 and len(template_reactants) == 1: # Iterate over all resonance isomers of the reactant for molecule in reactants[0]: if molecule.reactive or react_non_reactive: # don't react non representative resonance isomers unless # explicitly desired (e.g., when called from calculateDegeneracy) - mappings = self.__matchReactantToTemplate(molecule, template.reactants[0]) + mappings = self.__matchReactantToTemplate(molecule, template_reactants[0]) for map in mappings: reactantStructures = [molecule] try: @@ -1808,10 +1892,16 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson if rxn: rxnList.append(rxn) # Bimolecular reactants: A + B --> products - elif len(reactants) == 2 and len(template.reactants) == 2: + elif len(reactants) == 2 and len(template_reactants) == 2: moleculesA = reactants[0] moleculesB = reactants[1] + + # ToDo: try to remove this hard-coding of reaction family name.. + if 'adsorption' in self.label.lower() and forward: + if moleculesA[0].containsSurfaceSite() and moleculesB[0].containsSurfaceSite(): + # Can't adsorb something that's already adsorbed. Both reactants either contain or are a surface site. + return [] # Iterate over all resonance isomers of the reactant for moleculeA in moleculesA: @@ -1819,8 +1909,8 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson if (moleculeA.reactive and moleculeB.reactive) or react_non_reactive: # Reactants stored as A + B - mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[0]) - mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[1]) + mappingsA = self.__matchReactantToTemplate(moleculeA, template_reactants[0]) + mappingsB = self.__matchReactantToTemplate(moleculeB, template_reactants[1]) # Iterate over each pair of matches (A, B) for mapA in mappingsA: @@ -1841,8 +1931,8 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson if reactants[0] is not reactants[1]: # Reactants stored as B + A - mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[1]) - mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[0]) + mappingsA = self.__matchReactantToTemplate(moleculeA, template_reactants[1]) + mappingsB = self.__matchReactantToTemplate(moleculeB, template_reactants[0]) # Iterate over each pair of matches (A, B) for mapA in mappingsA: @@ -1857,89 +1947,213 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson rxn = self.__createReaction(reactantStructures, productStructures, forward) if rxn: rxnList.append(rxn) - # Trimolecular reactants: A + B + C --> products - elif len(reactants) == 3 and len(template.reactants) == 3: + # Termolecular reactants: A + B + C --> products + elif len(reactants) == 2 and len(template_reactants) == 3: + """ + Two reactants but a termolecular template. + Could be A + X + X <=> BX + CX (dissociative adsorption) + or A + X + X <=> AXX (bidentate adsorption) + in which case, if one of the two reactants is an X + then we have a match and can just use it twice. + """ + templateSites = [r for r in template_reactants if r.isSurfaceSite()] + if len(templateSites) == 2: + # Two surface sites in template. If there's a site in the reactants, use it twice. + if reactants[0][0].isSurfaceSite() and not reactants[1][0].isSurfaceSite(): + site1 = reactants[0][0] + site2 = deepcopy(reactants[0][0]) + adsorbateMolecules = reactants[1] + reactants.append([site2]) + elif reactants[1][0].isSurfaceSite() and not reactants[0][0].isSurfaceSite(): + site1 = reactants[1][0] + site2 = deepcopy(reactants[1][0]) + adsorbateMolecules = reactants[0] + reactants.append([site2]) + else: + # No reaction with these reactants in this template + return [] - moleculesA = reactants[0] - moleculesB = reactants[1] - moleculesC = reactants[2] + if adsorbateMolecules[0].containsSurfaceSite(): + # An adsorbed molecule can't adsorb again + return [] - # Iterate over all resonance isomers of the reactants - for moleculeA in moleculesA: - for moleculeB in moleculesB: - for moleculeC in moleculesC: - - def generate_products_and_reactions(order): - """ - order = (0, 1, 2) corresponds to reactants stored as A + B + C, etc. - """ - _mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[order[0]]) - _mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[order[1]]) - _mappingsC = self.__matchReactantToTemplate(moleculeC, template.reactants[order[2]]) - - # Iterate over each pair of matches (A, B, C) - for _mapA in _mappingsA: - for _mapB in _mappingsB: - for _mapC in _mappingsC: - _reactantStructures = [moleculeA, moleculeB, moleculeC] - _maps = [_mapA, _mapB, _mapC] - # Reorder reactants in case we have a family with fewer reactant trees than - # reactants and different reactant orders can produce different products - _reactantStructures = [_reactantStructures[_i] for _i in order] - _maps = [_maps[_i] for _i in order] - try: - _productStructures = self.__generateProductStructures(_reactantStructures, - _maps, - forward) - except ForbiddenStructureException: - pass - else: - if _productStructures is not None: - _rxn = self.__createReaction(_reactantStructures, - _productStructures, - forward) - if _rxn: rxnList.append(_rxn) - - # Reactants stored as A + B + C - generate_products_and_reactions((0, 1, 2)) + for r in template_reactants: + if not r.isSurfaceSite(): + templateAdsorbate = r + break + else: + raise KineticsError("Couldn't find non-site in template {0!r}".format(template)) + + mappingsA = self.__matchReactantToTemplate(site1, templateSites[0]) + mappingsB = self.__matchReactantToTemplate(site2, templateSites[1]) + for adsorbateMolecule in adsorbateMolecules: + mappingsC = self.__matchReactantToTemplate(adsorbateMolecule, templateAdsorbate) + for mapA, mapB, mapC in itertools.product(mappingsA, mappingsB, mappingsC): + reactantStructures = [site1, site2, adsorbateMolecule] # should be in same order as reaction template recipe? + try: + productStructures = self.__generateProductStructures(reactantStructures, [mapA, mapB, mapC], forward) + except ForbiddenStructureException: + pass + else: + if productStructures is not None: + rxn = self.__createReaction(reactantStructures, productStructures, forward) + if rxn: rxnList.append(rxn) + else: + # __generateReactions was called with mismatched number of reactants and templates + return [] + + elif len(reactants) == 3 and len(template_reactants) == 3: + """ + This could be a surface reaction + A + X + X <=> BX + CX (dissociative adsorption) + A + X + X <=> AXX (bidentate adsorption) + or a termolecular gas phase reaction + A + B + C <=> stuff + We check the two scenarios in that order. + """ + templateSites = [r for r in template_reactants if r.isSurfaceSite()] + if len(templateSites) == 2: + """ + Three reactants and a termolecular template. + Could be A + X + X <=> BX + CX (dissociative adsorption) + or A + X + X <=> AXX (bidentate adsorption) + that was first found in the reverse direction + and so is being passed in with all three reactants identified. + """ + # Should be 2 surface sites in reactants too. + # Find them, and find mappings of the other + m1, m2, m3 = (r[0] for r in reactants) + if m1.isSurfaceSite() and m2.isSurfaceSite() and not m3.isSurfaceSite(): + site1, site2 = m1, m2 + adsorbateMolecules = reactants[2] + elif m1.isSurfaceSite() and not m2.isSurfaceSite() and m3.isSurfaceSite(): + site1, site2 = m1, m3 + adsorbateMolecules = reactants[1] + elif not m1.isSurfaceSite() and m2.isSurfaceSite() and m3.isSurfaceSite(): + site1, site2 = m2, m3 + adsorbateMolecules = reactants[0] + else: + # Three reactants not containing two surface sites + return [] + + if adsorbateMolecules[0].containsSurfaceSite(): + # An adsorbed molecule can't adsorb again + return [] + + for r in template_reactants: + if not r.isSurfaceSite(): + templateAdsorbate = r + break + else: + raise KineticsError("Couldn't find non-site in template {0!r}".format(template)) + + mappingsA = self.__matchReactantToTemplate(site1, templateSites[0]) + mappingsB = self.__matchReactantToTemplate(site2, templateSites[1]) + for adsorbateMolecule in adsorbateMolecules: + mappingsC = self.__matchReactantToTemplate(adsorbateMolecule, templateAdsorbate) + # this just copied/pasted from above - not checked + for mapA, mapB, mapC in itertools.product(mappingsA, mappingsB, mappingsC): + reactantStructures = [site1, site2, adsorbateMolecule] + try: + productStructures = self.__generateProductStructures(reactantStructures, [mapA, mapB, mapC], forward) + except ForbiddenStructureException: + pass + else: + if productStructures is not None: + rxn = self.__createReaction(reactantStructures, productStructures, forward) + if rxn: rxnList.append(rxn) + + else: + """ + Not a bidentate surface reaction, just a gas-phase + Trimolecular reactants: A + B + C --> products + """ + moleculesA = reactants[0] + moleculesB = reactants[1] + moleculesC = reactants[2] + + # Iterate over all resonance isomers of the reactants + for moleculeA in moleculesA: + for moleculeB in moleculesB: + for moleculeC in moleculesC: + + def generate_products_and_reactions(order): + """ + order = (0, 1, 2) corresponds to reactants stored as A + B + C, etc. + """ + _mappingsA = self.__matchReactantToTemplate(moleculeA, template_reactants[order[0]]) + _mappingsB = self.__matchReactantToTemplate(moleculeB, template_reactants[order[1]]) + _mappingsC = self.__matchReactantToTemplate(moleculeC, template_reactants[order[2]]) + + # Iterate over each pair of matches (A, B, C) + for _mapA in _mappingsA: + for _mapB in _mappingsB: + for _mapC in _mappingsC: + _reactantStructures = [moleculeA, moleculeB, moleculeC] + _maps = [_mapA, _mapB, _mapC] + # Reorder reactants in case we have a family with fewer reactant trees than + # reactants and different reactant orders can produce different products + _reactantStructures = [_reactantStructures[_i] for _i in order] + _maps = [_maps[_i] for _i in order] + try: + _productStructures = self.__generateProductStructures(_reactantStructures, + _maps, + forward) + except ForbiddenStructureException: + pass + else: + if _productStructures is not None: + _rxn = self.__createReaction(_reactantStructures, + _productStructures, + forward) + if _rxn: rxnList.append(_rxn) + + # Reactants stored as A + B + C + generate_products_and_reactions((0, 1, 2)) + + # Only check for swapped reactants if they are different + if reactants[1] is not reactants[2]: + # Reactants stored as A + C + B + generate_products_and_reactions((0, 2, 1)) + if reactants[0] is not reactants[1]: + # Reactants stored as B + A + C + generate_products_and_reactions((1, 0, 2)) + if reactants[0] is not reactants[2]: + # Reactants stored as C + B + A + generate_products_and_reactions((2, 1, 0)) + if reactants[0] is not reactants[1] and reactants[1] is not reactants[2]: + # Reactants stored as C + A + B + generate_products_and_reactions((2, 0, 1)) + # Reactants stored as B + C + A + generate_products_and_reactions((1, 2, 0)) + + # ToDo: try to remove this hard-coding of reaction family name.. + if not forward and 'adsorption' in self.label.lower(): + # Desorption should have desorbed something (else it was probably bidentate) + # so delete reactions that don't make a gas-phase desorbed product + prunedList = [] + for reaction in rxnList: + for reactant in reaction.reactants: + if not reactant.containsSurfaceSite(): + # found a desorbed species, we're ok + prunedList.append(reaction) + break + else: # didn't break, so all species still adsorbed + logging.debug("Removing {0} reaction {1!s} with no desorbed species".format(self.label, reaction)) + continue # to next reaction immediately + rxnList = prunedList - # Only check for swapped reactants if they are different - if reactants[1] is not reactants[2]: - # Reactants stored as A + C + B - generate_products_and_reactions((0, 2, 1)) - if reactants[0] is not reactants[1]: - # Reactants stored as B + A + C - generate_products_and_reactions((1, 0, 2)) - if reactants[0] is not reactants[2]: - # Reactants stored as C + B + A - generate_products_and_reactions((2, 1, 0)) - if reactants[0] is not reactants[1] and reactants[1] is not reactants[2]: - # Reactants stored as C + A + B - generate_products_and_reactions((2, 0, 1)) - # Reactants stored as B + C + A - generate_products_and_reactions((1, 2, 0)) # If products is given, remove reactions from the reaction list that # don't generate the given products if products is not None: - ensure_species(products, resonance=prod_resonance) - rxnList0 = rxnList[:] rxnList = [] for reaction in rxnList0: - - products0 = reaction.products[:] if forward else reaction.reactants[:] - - # For aromatics, generate aromatic resonance structures to accurately identify isomorphic species - if prod_resonance: - for i, product in enumerate(products0): - if product.isCyclic: - aromaticStructs = generate_optimal_aromatic_resonance_structures(product) - if aromaticStructs: - products0[i] = aromaticStructs[0] - - # Skip reactions that don't match the given products - if isomorphic_species_lists(products, products0): + products0 = reaction.products if forward else reaction.reactants + # Only keep reactions which give the requested products + # If prod_resonance=True, then use strict=False to consider all resonance structures + if same_species_lists(products, products0, strict=not prod_resonance): rxnList.append(reaction) # Determine the reactant-product pairs to use for flux analysis @@ -2099,7 +2313,34 @@ def getReactionPairs(self, reaction): pairs.append([reaction.reactants[1], reaction.products[0]]) pairs.append([reaction.reactants[1], reaction.products[1]]) pairs.append([reaction.reactants[0], reaction.products[2]]) - + elif reaction.isSurfaceReaction(): + # remove vacant active sites from consideration + reactants = [sp for sp in reaction.reactants if not sp.isSurfaceSite()] + products = [sp for sp in reaction.products if not sp.isSurfaceSite()] + if len(reactants) == 1 or len(products) == 1: + # When there is only one reactant (or one product), it is paired + # with each of the products (reactants) + for reactant in reactants: + for product in products: + pairs.append([reactant, product]) + elif self.label.lower() == 'surface_abstraction': + # Hardcoding for surface abstraction: pair the reactant containing + # *1 with the product containing *3 and vice versa + assert len(reaction.reactants) == len(reaction.products) == 2 + if reaction.reactants[0].containsLabeledAtom('*1'): + if reaction.products[0].containsLabeledAtom('*3'): + pairs.append([reaction.reactants[0], reaction.products[0]]) + pairs.append([reaction.reactants[1], reaction.products[1]]) + elif reaction.products[1].containsLabeledAtom('*3'): + pairs.append([reaction.reactants[0], reaction.products[1]]) + pairs.append([reaction.reactants[1], reaction.products[0]]) + elif reaction.reactants[1].containsLabeledAtom('*1'): + if reaction.products[1].containsLabeledAtom('*3'): + pairs.append([reaction.reactants[0], reaction.products[0]]) + pairs.append([reaction.reactants[1], reaction.products[1]]) + elif reaction.products[0].containsLabeledAtom('*3'): + pairs.append([reaction.reactants[0], reaction.products[1]]) + pairs.append([reaction.reactants[1], reaction.products[0]]) if not pairs: logging.debug('Preset mapping missing for determining reaction pairs for family {0!s}, falling back to Reaction.generatePairs'.format(self.label)) @@ -2314,7 +2555,7 @@ def getLabeledReactantsAndProducts(self, reactants, products): if len(reactants0) == 1: molecule = reactants0[0] - mappings = self.__matchReactantToTemplate(molecule, template.reactants[0]) + mappings = self.__matchReactantToTemplate(molecule, template.reactants[0].item) mappings = [[map0] for map0 in mappings] num_mappings = len(mappings) reactant_structures = [molecule] @@ -2322,12 +2563,12 @@ def getLabeledReactantsAndProducts(self, reactants, products): moleculeA = reactants0[0] moleculeB = reactants0[1] # get mappings in forward direction - mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[0]) - mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[1]) + mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[0].item) + mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[1].item) mappings = list(itertools.product(mappingsA, mappingsB)) # get mappings in the reverse direction - mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[1]) - mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[0]) + mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[1].item) + mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[0].item) mappings.extend(list(itertools.product(mappingsA, mappingsB))) reactant_structures = [moleculeA, moleculeB] @@ -2339,9 +2580,9 @@ def getLabeledReactantsAndProducts(self, reactants, products): # Get mappings for all permutations of reactants mappings = [] for order in itertools.permutations(range(3), 3): - mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[order[0]]) - mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[order[1]]) - mappingsC = self.__matchReactantToTemplate(moleculeC, template.reactants[order[2]]) + mappingsA = self.__matchReactantToTemplate(moleculeA, template.reactants[order[0]].item) + mappingsB = self.__matchReactantToTemplate(moleculeB, template.reactants[order[1]].item) + mappingsC = self.__matchReactantToTemplate(moleculeC, template.reactants[order[2]].item) mappings.extend(list(itertools.product(mappingsA, mappingsB, mappingsC))) reactant_structures = [moleculeA, moleculeB, moleculeC] @@ -2356,7 +2597,7 @@ def getLabeledReactantsAndProducts(self, reactants, products): pass else: if product_structures is not None: - if isomorphic_species_lists(list(products), list(product_structures)): + if same_species_lists(list(products), list(product_structures)): return reactant_structures, product_structures else: continue @@ -2432,6 +2673,63 @@ def addAtomLabelsForReaction(self, reaction, output_with_resonance = True): for species in reaction.reactants + reaction.products: species.generate_resonance_structures() + def getw0(self, rxn): + """ + calculates the w0 for Blower Masel kinetics by calculating wf (total bond energy of bonds formed) + and wb (total bond energy of bonds broken) with w0 = (wf+wb)/2 + """ + mol = None + aDict = {} + for r in rxn.reactants: + m = r.molecule[0] + aDict.update(m.getLabeledAtoms()) + if mol: + mol = mol.merge(m) + else: + mol = m.copy(deep=True) + + recipe = self.forwardRecipe.actions + + wb = 0.0 + wf = 0.0 + for act in recipe: + + if act[0] == 'BREAK_BOND': + bd = mol.getBond(aDict[act[1]],aDict[act[3]]) + wb += bd.getBDE() + elif act[0] == 'FORM_BOND': + bd = Bond(aDict[act[1]],aDict[act[3]],act[2]) + wf += bd.getBDE() + elif act[0] == 'CHANGE_BOND': + bd1 = mol.getBond(aDict[act[1]],aDict[act[3]]) + + if act[2]+bd1.order == 0.5: + mol2 = None + for r in rxn.products: + m = r.molecule[0] + if mol2: + mol2 = mol2.merge(m) + else: + mol2 = m.copy(deep=True) + bd2 = mol2.getBond(aDict[act[1]],aDict[act[3]]) + else: + bd2 = Bond(aDict[act[1]],aDict[act[3]],bd1.order+act[2]) + + if bd2.order == 0: + bd2bde = 0.0 + else: + bd2bde = bd2.getBDE() + bdediff = bd2bde-bd1.getBDE() + if bdediff > 0: + wf += abs(bdediff) + else: + wb += abs(bdediff) + + return (wf+wb)/2.0 + + def getw0s(self, rxns): + return map(self.getw0,rxns) + def getTrainingDepository(self): """ Returns the `training` depository from self.depositories @@ -2442,8 +2740,8 @@ def getTrainingDepository(self): else: raise DatabaseError('Could not find training depository in family {0}.'.format(self.label)) - - def addEntry(self,parent,grp,name): + + def addEntry(self, parent, grp, name): """ Adds a group entry with parent parent group structure grp @@ -2455,27 +2753,8 @@ def addEntry(self,parent,grp,name): self.rules.entries[name] = [] if entry.parent: entry.parent.children.append(entry) - - def getEntriesReactions(self,template): - """ - retrieves all training reactions whose kinetics - are associated with the entry template - """ - entries = self.rules.entries[template] - tentries = self.getTrainingDepository().entries - rxnEntries = [] - for entry in entries: - rxnEntries.append(tentries[entry.index].item) - return rxnEntries - - def getTemplateKinetics(self,template): - """ - retrives a list of all the kinetics objects - associated with a given template - """ - return [entry.data for entry in self.rules.entries[template]] - - def splitReactions(self,rxns,oldlabel,newgrp): + + def splitReactions(self, rxns, newgrp): """ divides the reactions in rxns between the new group structure newgrp and the old structure with @@ -2488,29 +2767,29 @@ def splitReactions(self,rxns,oldlabel,newgrp): new = [] comp = [] newInds = [] - kinetics = self.getTemplateKinetics(oldlabel) for i,rxn in enumerate(rxns): - reactants = rxn.reactants if rxn.is_forward else rxn.products - rmol = reactants[0].molecule[0] - for r in reactants[1:]: - rmol.merge(r.molecule[0]) + rmol = rxn.reactants[0].molecule[0] + for r in rxn.reactants[1:]: + rmol = rmol.merge(r.molecule[0]) + + rmol.identifyRingMembership() if rmol.isSubgraphIsomorphic(newgrp,generateInitialMap=True, saveOrder=True): - new.append(kinetics[i]) + new.append(rxn) newInds.append(i) else: - comp.append(kinetics[i]) - - return new,comp,newInds - - def evalExt(self,parent,ext,extname,obj=None,T=1000.0): + comp.append(rxn) + + return new,comp,newInds + + def evalExt(self, parent, ext, extname, templateRxnMap, obj=None, T=1000.0): """ evaluates the objective function obj for the extension ext with name extname to the parent entry parent """ - rxns = self.getEntriesReactions(parent.label) - new,old,newInds = self.splitReactions(rxns,parent.label,ext) + rxns = templateRxnMap[parent.label] + new,old,newInds = self.splitReactions(rxns,ext) if len(new) == 0: return np.inf,False elif len(old) == 0: @@ -2521,8 +2800,8 @@ def evalExt(self,parent,ext,extname,obj=None,T=1000.0): else: ob,boo = getObjectiveFunction(new,old,T=T) return ob,True - - def getExtensionEdge(self,parent,obj,T): + + def getExtensionEdge(self, parent, templateRxnMap, obj, T): """ finds the set of all extension groups to parent such that 1) the extension group divides the set of reactions under parent @@ -2541,26 +2820,22 @@ def getExtensionEdge(self,parent,obj,T): outExts = [[]] grps = [parent.item] names = [parent.label] - atmInds = [None] + firstTime = True + + Nsplits = len(templateRxnMap[parent.label][0].reactants) while grps != []: grp = grps[-1] - - if atmInds[-1]: - if len(atmInds[-1]) == 1: - exts = grp.getExtensions(basename=names[-1],atmInd=atmInds[-1][0]) - elif len(atmInds[-1]) == 2: - exts = grp.getExtensions(basename=names[-1],atmInd=atmInds[-1][0],atmInd2=atmInds[-1][1]) - else: - exts = grp.getExtensions(basename=names[-1]) + + exts = grp.getExtensions(basename=names[-1],Nsplits=Nsplits) regDict = dict() extInds = [] for i,(grp2,grpc,name,typ,indc) in enumerate(exts): if typ != 'intNewBondExt' and typ != 'extNewBondExt' and (typ,indc) not in regDict.keys(): - regDict[(typ,indc)] = ([],[]) - val,boo = self.evalExt(parent,grp2,name,obj,T) + regDict[(typ,indc)] = ([],[]) #first list is all extensions that match at least one reaction, second is extensions that match all reactions + val,boo = self.evalExt(parent,grp2,name,templateRxnMap,obj,T) if val != np.inf: outExts[-1].append(exts[i]) #this extension splits reactions (optimization dim) @@ -2576,106 +2851,156 @@ def getExtensionEdge(self,parent,obj,T): extInds.append(i) #these are bond formation extensions, we want to expand these until we get splits elif typ == 'atomExt': regDict[(typ,indc)][0].extend(grp2.atoms[indc[0]].atomType) + regDict[(typ,indc)][1].extend(grp2.atoms[indc[0]].atomType) elif typ == 'elExt': regDict[(typ,indc)][0].extend(grp2.atoms[indc[0]].radicalElectrons) + regDict[(typ,indc)][1].extend(grp2.atoms[indc[0]].radicalElectrons) elif typ == 'bondExt': regDict[(typ,indc)][0].extend(grp2.getBond(grp2.atoms[indc[0]],grp2.atoms[indc[1]]).order) - + regDict[(typ,indc)][1].extend(grp2.getBond(grp2.atoms[indc[0]],grp2.atoms[indc[1]]).order) + elif typ == 'ringExt': + regDict[(typ,indc)][1].append(True) else: #this extension matches no reactions - if typ == 'atomExt': - regDict[(typ,indc)][1].extend(grp2.atoms[indc[0]].atomType) - elif typ == 'elExt': - regDict[(typ,indc)][1].extend(grp2.atoms[indc[0]].radicalElectrons) - elif typ == 'bondExt': - regDict[(typ,indc)][1].extend(grp2.getBond(grp2.atoms[indc[0]],grp2.atoms[indc[1]]).order) - + if typ == 'ringExt': + regDict[(typ,indc)][0].append(False) + regDict[(typ,indc)][1].append(False) for typr,indcr in regDict.keys(): #have to label the regularization dimensions in all relevant groups - regVal = regDict[(typr,indcr)][0] - #parent - if typr != 'intNewBondExt' and typr != 'extNewBondExt': #these dimensions should be regularized - if typr == 'atomExt': - grp.atoms[indcr[0]].reg_dim_atm = regVal - elif typr == 'elExt': - grp.atoms[indcr[0]].reg_dim_u = regVal - elif typr == 'bondExt': - atms = grp.atoms - bd = grp.getBond(atms[indcr[0]],atms[indcr[1]]) - bd.reg_dim = regVal + regVal = regDict[(typr,indcr)] + + if firstTime and parent.children == []: + #parent + if typr != 'intNewBondExt' and typr != 'extNewBondExt': #these dimensions should be regularized + if typr == 'atomExt': + grp.atoms[indcr[0]].reg_dim_atm = list(regVal) + elif typr == 'elExt': + grp.atoms[indcr[0]].reg_dim_u = list(regVal) + elif typr == 'ringExt': + grp.atoms[indcr[0]].reg_dim_r = list(regVal) + elif typr == 'bondExt': + atms = grp.atoms + bd = grp.getBond(atms[indcr[0]],atms[indcr[1]]) + bd.reg_dim = list(regVal) #extensions being sent out if typr != 'intNewBondExt' and typr != 'extNewBondExt': #these dimensions should be regularized for grp2,grpc,name,typ,indc in outExts[-1]: #returned groups if typr == 'atomExt': - grp2.atoms[indcr[0]].reg_dim_atm = regVal + grp2.atoms[indcr[0]].reg_dim_atm = list(regVal) if grpc: - grpc.atoms[indcr[0]].reg_dim_atm = regVal + grpc.atoms[indcr[0]].reg_dim_atm = list(regVal) elif typr == 'elExt': - grp2.atoms[indcr[0]].reg_dim_u = regVal + grp2.atoms[indcr[0]].reg_dim_u = list(regVal) + if grpc: + grpc.atoms[indcr[0]].reg_dim_u = list(regVal) + elif typr == 'ringExt': + grp2.atoms[indcr[0]].reg_dim_r = list(regVal) if grpc: - grpc.atoms[indcr[0]].reg_dim_u = regVal + grpc.atoms[indcr[0]].reg_dim_r = list(regVal) elif typr == 'bondExt': atms = grp2.atoms bd = grp2.getBond(atms[indcr[0]],atms[indcr[1]]) - bd.reg_dim = regVal + bd.reg_dim = list(regVal) if grpc: atms = grpc.atoms bd = grp2.getBond(atms[indcr[0]],atms[indcr[1]]) - bd.reg_dim = regVal + bd.reg_dim = list(regVal) #extensions being expanded for typr,indcr in regDict.keys(): #have to label the regularization dimensions in all relevant groups - regVal = regDict[(typr,indcr)][0] + regVal = regDict[(typr,indcr)] if typr != 'intNewBondExt' and typr != 'extNewBondExt': #these dimensions should be regularized for ind2 in extInds: #groups for expansion grp2,grpc,name,typ,indc = exts[ind2] if typr == 'atomExt': - grp2.atoms[indcr[0]].reg_dim_atm = regVal + grp2.atoms[indcr[0]].reg_dim_atm = list(regVal) if grpc: - grpc.atoms[indcr[0]].reg_dim_atm = regVal + grpc.atoms[indcr[0]].reg_dim_atm = list(regVal) elif typr == 'elExt': - grp2.atoms[indcr[0]].reg_dim_u = regVal + grp2.atoms[indcr[0]].reg_dim_u = list(regVal) if grpc: - grpc.atoms[indcr[0]].reg_dim_u = regVal + grpc.atoms[indcr[0]].reg_dim_u = list(regVal) + elif typr == 'ringExt': + grp2.atoms[indcr[0]].reg_dim_r = list(regVal) + if grpc: + grpc.atoms[indcr[0]].reg_dim_r = list(regVal) elif typr == 'bondExt': atms = grp2.atoms bd = grp2.getBond(atms[indcr[0]],atms[indcr[1]]) - bd.reg_dim = regVal + bd.reg_dim = list(regVal) if grpc: atms = grpc.atoms bd = grp2.getBond(atms[indcr[0]],atms[indcr[1]]) - bd.reg_dim = regVal + bd.reg_dim = list(regVal) outExts.append([]) grps.pop() names.pop() - atmInds.pop() for ind in extInds: #collect the groups to be expanded grpr,grpcr,namer,typr,indcr = exts[ind] grps.append(grpr) names.append(namer) - atmInds.append(indcr) + + if firstTime: + firstTime=False out = [] for x in outExts: #compile all of the valid extensions together, may be some duplicates here, but I don't think it's currently worth identifying them out.extend(x) return out - - - def extendNode(self,parent,thermoDatabase=None,obj=None,T=1000.0): + + + def extendNode(self, parent, templateRxnMap, thermoDatabase=None, obj=None, T=1000.0,): """ Constructs an extension to the group parent based on evaluation of the objective function obj """ - exts = self.getExtensionEdge(parent,obj=obj,T=T) + exts = self.getExtensionEdge(parent,templateRxnMap,obj=obj,T=T) + + if exts == []: #should only occur when all reactions at this node are identical + rs = templateRxnMap[parent.label] + for q,rxn in enumerate(rs): + for j in xrange(q): + if not isomorphic_species_lists(rxn.reactants,rs[j].reactants,generateInitialMap=True): + for p,atm in enumerate(parent.item.atoms): + if atm.reg_dim_atm[0] != atm.reg_dim_atm[1]: + logging.error('atom violation') + logging.error(atm.reg_dim_atm) + logging.error(parent.label) + logging.error('Regularization dimension suggest this node can be expanded, but extension generation has failed') + if atm.reg_dim_u[0] != atm.reg_dim_u[1]: + logging.error('radical violation') + logging.error(atm.reg_dim_u) + logging.error(parent.label) + logging.error('Regularization dimension suggest this node can be expanded, but extension generation has failed') + for p,bd in enumerate(parent.item.getAllEdges()): + if bd.reg_dim[0] != bd.reg_dim[1]: + logging.error('bond violation') + logging.error(bd.order) + logging.error(bd.reg_dim) + logging.error(parent.label) + logging.error('Regularization dimension suggest this node can be expanded, but extension generation has failed') + + logging.error('split violation') + logging.error('parent') + logging.error(parent.item.toAdjacencyList()) + for c,atm in enumerate(parent.item.atoms): + logging.error(c) + logging.error(atm.reg_dim_atm) + logging.error(atm.reg_dim_u) + for rxn in rs: + for react in rxn.reactants: + logging.error(react.toAdjacencyList()) + raise ValueError('this implies that extensions could not be generated that split at least two different reactions, which should not be possible') #If family.getExtensionEdge and Group.getExtensions operate properly this should always pass + return False vals = [] for grp,grpc,name,typ,einds in exts: - val,boo = self.evalExt(parent,grp,name,obj,T) + val,boo = self.evalExt(parent,grp,name,templateRxnMap,obj,T) vals.append(val) min_val = min(vals) @@ -2686,6 +3011,11 @@ def extendNode(self,parent,thermoDatabase=None,obj=None,T=1000.0): extname = ext[2] + if ext[3] == 'atomExt': + ext[0].atoms[ext[4][0]].reg_dim_atm = [ext[0].atoms[ext[4][0]].atomType,ext[0].atoms[ext[4][0]].atomType] + elif ext[3] == 'elExt': + ext[0].atoms[ext[4][0]].reg_dim_u = [ext[0].atoms[ext[4][0]].radicalElectrons,ext[0].atoms[ext[4][0]].radicalElectrons] + self.addEntry(parent,ext[0],extname) complement = not ext[1] is None @@ -2701,32 +3031,32 @@ def extendNode(self,parent,thermoDatabase=None,obj=None,T=1000.0): self.addEntry(parent,ext[1],cextname) - rxns = self.getEntriesReactions(parent.label) - new,left,newInds = self.splitReactions(rxns,parent.label,ext[0]) + rxns = templateRxnMap[parent.label] + + + new,left,newInds = self.splitReactions(rxns,ext[0]) compEntries = [] newEntries = [] - for i,entry in enumerate(self.rules.entries[parent.label]): + for i,entry in enumerate(templateRxnMap[parent.label]): if i in newInds: - entry.label = extname newEntries.append(entry) else: - if complement: - entry.label = cextname compEntries.append(entry) - self.rules.entries[extname] = newEntries + + templateRxnMap[extname] = newEntries if complement: - self.rules.entries[parent.label] = [] - self.rules.entries[cextname] = compEntries + templateRxnMap[parent.label] = [] + templateRxnMap[cextname] = compEntries else: - self.rules.entries[parent.label] = compEntries + templateRxnMap[parent.label] = compEntries - return - - def generateTree(self,obj=None,thermoDatabase=None,T=1000.0): + return True + + def generateTree(self, obj=None, thermoDatabase=None, T=1000.0): """ Generate a tree by greedy optimization based on the objective function obj the optimization is done by iterating through every group and if the group has @@ -2739,39 +3069,20 @@ def generateTree(self,obj=None,thermoDatabase=None,T=1000.0): have two children one of which has no kinetics data and no children (its parent becomes the parent of its only relevant child node) """ + templateRxnMap = self.getReactionMatches(thermoDatabase=thermoDatabase,removeDegeneracy=True,fixLabels=True,exactMatchesOnly=True,getReverse=True) + + multCompletedNodes = [] #nodes containing multiple identical training reactions boo = True #if the for loop doesn't break becomes false and the while loop terminates while boo: for entry in self.groups.entries.itervalues(): if not isinstance(entry.item, Group): #skip logic nodes continue - if entry.index != -1 and len(self.rules.entries[entry.label])>1: - self.extendNode(entry,thermoDatabase,obj,T) - break - elif entry.parent is None or entry.parent.parent is None or not isinstance(entry.parent.item,Group) or not isinstance(entry.parent.parent.item,Group): - pass - elif len(self.rules.entries[entry.parent.label])>0 or len(self.rules.entries[entry.label])>0: - pass - elif len(entry.parent.children) == 1: - label = entry.parent.label - entry.parent.parent.children.remove(entry.parent) - entry.parent = entry.parent.parent - entry.parent.children.append(entry) - del self.groups.entries[label] - del self.rules.entries[label] - break - elif len(entry.parent.children) == 2: - child = [c for c in entry.parent.children if c != entry][0] - if len(self.rules.entries[child.label]) == 0 and len(child.children) == 0: - label = entry.parent.label - entry.parent.parent.children.remove(entry.parent) - entry.parent.parent.children.append(entry) - entry.parent = entry.parent.parent - del self.groups.entries[label] - del self.rules.entries[label] - clabel = child.label - del self.groups.entries[clabel] - del self.rules.entries[clabel] - break + if entry.index != -1 and len(templateRxnMap[entry.label])>1 and entry not in multCompletedNodes: + boo2 = self.extendNode(entry,templateRxnMap,thermoDatabase,obj,T) + if boo2: #extended node so restart while loop + break + else: #no extensions could be generated since all reactions were identical + multCompletedNodes.append(entry) else: boo = False @@ -2783,6 +3094,142 @@ def generateTree(self,obj=None,thermoDatabase=None,T=1000.0): iters += 1 return + + + def makeBMRulesFromTemplateRxnMap(self, templateRxnMap): + + index = max([e.index for e in self.rules.getEntries()] or [0]) + 1 + + for entry in self.groups.entries.values(): + if entry.index == -1 or self.rules.entries[entry.label] != []: + continue + rxns = templateRxnMap[entry.label] + descendants = getAllDescendants(entry) + for entry2 in descendants: + rxns.extend(templateRxnMap[entry2.label]) + + assert rxns != [], entry.label + kinetics = ArrheniusBM().fitToReactions(rxns,family=self) + + new_entry = Entry( + index = index, + label = entry.label, + item = self.forwardTemplate, + data = kinetics, + rank = 11, + reference=None, + shortDesc="BM rule fitted to {0} training reactions at node {1}".format(len(rxns),entry.label), + longDesc="BM rule fitted to {0} training reactions at node {1}".format(len(rxns),entry.label), + ) + new_entry.data.comment = "BM rule fitted to {0} training reactions at node {1}".format(len(rxns),entry.label) + + self.rules.entries[entry.label].append(new_entry) + + index += 1 + + + + def crossValidate(self, folds=5, templateRxnMap=None, T=1000.0, iters=0, random_state=1): + """ + Perform K-fold cross validation on an automatically generated tree at temperature T + after finding an appropriate node for kinetics estimation it will move up the tree + iters times. + Returns a dictionary mapping {rxn:Ln(k_Est/k_Train)} + """ + + if templateRxnMap is None: + templateRxnMap = self.getReactionMatches(removeDegeneracy=True,getReverse=True) + + rxns = np.array(templateRxnMap['Root']) + + kf = KFold(folds,shuffle=True,random_state=random_state) + errors = {} + + for train_index, test_index in kf.split(rxns): + + rxns_test = rxns[test_index] + + for rxn in rxns_test: + + krxn = rxn.kinetics.getRateCoefficient(T) + + entry = self.getRootTemplate()[0] + + boo = True + while boo: #find the entry it matches + for child in entry.children: + rs = templateRxnMap[child.label] + if rxn in rs: + entry = child + break + else: + boo = False + + + while entry.parent and len(set(templateRxnMap[entry.label])-set(rxns_test)) <= 1: + if entry.parent: + entry = entry.parent + + for q in xrange(iters): + if entry.parent: + entry = entry.parent + + L = list(set(templateRxnMap[entry.label])-set(rxns_test)) + + if L != []: + kinetics = ArrheniusBM().fitToReactions(L,family=self) + kinetics = kinetics.toArrhenius(rxn.getEnthalpyOfReaction(T)) + k = kinetics.getRateCoefficient(T) + errors[rxn] = np.log(k/krxn) + else: + raise ValueError('only one piece of kinetics information in the tree?') + + return errors + + def crossValidateOld(self, folds=5, T=1000.0, random_state=1, estimator='rate rules', thermoDatabase=None): + """ + Perform K-fold cross validation on an automatically generated tree at temperature T + Returns a dictionary mapping {rxn:Ln(k_Est/k_Train)} + """ + + kf = KFold(folds,shuffle=True,random_state=random_state) + errors = {} + rxns = np.array(self.getTrainingSet(removeDegeneracy=True)) + + if thermoDatabase is None: + from rmgpy.data.rmg import getDB + tdb = getDB('thermo') + else: + tdb = thermoDatabase + + for train_index, test_index in kf.split(rxns): + + self.rules.entries = {} #clear rules each iteration + + self.addKineticsRulesFromTrainingSet(trainIndices=train_index,thermoDatabase=tdb) + self.fillKineticsRulesByAveragingUp() + rxns_test = rxns[test_index] + + for rxn in rxns_test: + + krxn = rxn.kinetics.getRateCoefficient(T) + + templateLabels = self.getReactionTemplateLabels(rxn) + template = self.retrieveTemplate(templateLabels) + if estimator == 'rate rules': + kinetics,entry = self.estimateKineticsUsingRateRules(template, degeneracy=1) + elif estimator == 'group additivity': + kinetics = self.estimateKineticsUsingGroupAdditivity(template, degeneracy=1) + else: + raise ValueError('{0} is not a valid value for input `estimator`'.format(estimator)) + + k = kinetics.getRateCoefficient(T) + + errors[rxn] = np.log(k/krxn) + + return errors + + def simpleRegularization(self, node): """ @@ -2794,53 +3241,119 @@ def simpleRegularization(self, node): unless it is the top node even if the tree did not split on the identity of that atom """ - grp = node.item - - if isinstance(node.item,Group): - for i,atm1 in enumerate(grp.atoms): - if atm1.reg_dim_atm != [] and set(atm1.reg_dim_atm) != set(atm1.atomType): - self.extendRegularization(node,[i],atm1.reg_dim_atm,'atomtype') - if atm1.reg_dim_u != [] and set(atm1.reg_dim_u) != set(atm1.radicalElectrons): - self.extendRegularization(node,[i],atm1.reg_dim_u,'unpaired') - for j,atm2 in enumerate(grp.atoms[i:]): - if grp.hasBond(atm1,atm2): - bd = grp.getBond(atm1,atm2) - if bd.reg_dim != [] and set(bd.reg_dim) != set(bd.order): - self.extendRegularization(node,[i,j],bd.reg_dim,'bond') for child in node.children: self.simpleRegularization(child) - def extendRegularization(self, node, inds, regs, typ): - """ - Applies a regularization down the tree from a given parent node - """ grp = node.item + + R = ['H','C','N','O','Si','S','Cl'] #set of possible R elements/atoms + R = [atomTypes[x] for x in R] - if isinstance(grp,Group): - if typ == 'atomtype': - grp.atoms[inds[0]].atomType = list(set(grp.atoms[inds[0]].atomType) & set(regs)) - for child in node.children: - self.extendRegularization(child,inds,regs,typ) - elif typ == 'unpaired': - grp.atoms[inds[0]].radicalElectrons = list(set(grp.atoms[inds[0]].radicalElectrons) & set(regs)) - for child in node.children: - self.extendRegularization(child,inds,regs,typ) - elif typ == 'bond': - bd = grp.getBond(grp.atoms[inds[0]],grp.atoms[inds[1]]) - bd.order = list(set(bd.order) & set(regs)) - for child in node.children: - self.extendRegularization(child,inds,regs,typ) - else: - raise ValueError('regularization type of {0} is unimplemented'.format(typ)) - - def regularize(self, regularization=simpleRegularization): + RnH = R[:] + RnH.remove(atomTypes['H']) + + Run = [0,1,2,3] + + atmDict = {'R':R,'R!H':RnH} + + if isinstance(node.item,Group): + indistinguishable = [] + for i,atm1 in enumerate(grp.atoms): + + skip = False + if node.children == []: #if the atoms or bonds are graphically indistinguishable don't regularize + bdpairs = {(atm,tuple(bd.order)) for atm,bd in atm1.bonds.iteritems()} + for atm2 in grp.atoms: + if atm1 is not atm2 and atm1.atomType == atm2.atomType and len(atm1.bonds) == len(atm2.bonds): + bdpairs2 = {(atm,tuple(bd.order)) for atm,bd in atm2.bonds.iteritems()} + if bdpairs == bdpairs2: + skip = True + indistinguishable.append(i) + + if not skip and atm1.reg_dim_atm[1] != [] and set(atm1.reg_dim_atm[1]) != set(atm1.atomType): + atyp = atm1.atomType + if len(atyp) == 1 and atyp[0] in R: + pass + else: + if len(atyp) == 1 and atyp[0].label in atmDict.keys(): + atyp = atmDict[atyp[0].label] + + vals = list(set(atyp) & set(atm1.reg_dim_atm[1])) + assert vals != [], 'cannot regularize to empty' + if all([set(child.item.atoms[i].atomType) <= set(vals) for child in node.children]): + atm1.atomType = vals + + if not skip and atm1.reg_dim_u[1] != [] and set(atm1.reg_dim_u[1]) != set(atm1.radicalElectrons): + if len(atm1.radicalElectrons) == 1: + pass + else: + relist = atm1.radicalElectrons + if relist == []: + relist = Run + vals = list(set(relist) & set(atm1.reg_dim_u[1])) + assert vals != [], 'cannot regularize to empty' + + if all([set(child.item.atoms[i].radicalElectrons) <= set(vals) if child.item.atoms[i].radicalElectrons != [] else False for child in node.children]): + atm1.radicalElectrons = vals + + if not skip and atm1.reg_dim_r[1] != [] and (not 'inRing' in atm1.props.keys() or atm1.reg_dim_r[1][0] != atm1.props['inRing']): + if not 'inRing' in atm1.props.keys(): + if all(['inRing' in child.item.atoms[i].props.keys() for child in node.children]) and all([child.item.atoms[i].props['inRing'] == atm1.reg_dim_r[1] for child in node.children]): + atm1.props['inRing'] = atm1.reg_dim_r[1][0] + + if not skip: + for j,atm2 in enumerate(grp.atoms[:i]): + if j in indistinguishable: #skip graphically indistinguishable atoms + continue + if grp.hasBond(atm1,atm2): + bd = grp.getBond(atm1,atm2) + if len(bd.order) == 1: + pass + else: + vals = list(set(bd.order) & set(bd.reg_dim[1])) + if vals != [] and all([set(child.item.getBond(child.item.atoms[i],child.item.atoms[j]).order) <= set(vals) for child in node.children]): + bd.order = vals + + def regularize(self, regularization=simpleRegularization, keepRoot=True): """ Regularizes the tree according to the regularization function regularization """ - regularization(self,self.getRootTemplate()[0]) - - def prepareTreeForGeneration(self,thermoDatabase=None): + if keepRoot: + for child in self.getRootTemplate()[0].children: #don't regularize the root + regularization(self,child) + else: + regularization(self,self.getRootTemplate()[0]) + + def checkTree(self, entry=None): + if entry is None: + entry = self.getRootTemplate()[0] + for child in entry.children: + if not child.item.isSubgraphIsomorphic(entry.item,generateInitialMap=True,saveOrder=True): + logging.error('child: ') + logging.error(child.label) + logging.error(child.item.toAdjacencyList()) + logging.error('parent: ') + logging.error(entry.label) + logging.error(entry.item.toAdjacencyList()) + raise ValueError('Child not subgraph isomorphic to parent') + self.checkTree(child) + + def makeTree(self, obj=None, regularization=simpleRegularization, thermoDatabase=None, T=1000.0): + """ + generates tree structure and then generates rules for the tree + """ + self.generateTree(obj=obj,thermoDatabase=thermoDatabase,T=T) + self.regularize(regularization=regularization) + templateRxnMap = self.getReactionMatches(thermoDatabase=thermoDatabase,removeDegeneracy=True,getReverse=True) + self.makeBMRulesFromTemplateRxnMap(templateRxnMap) + self.checkTree() + + def cleanTreeRules(self): + self.rules.entries = OrderedDict() + self.rules.entries['Root'] = [] + + def cleanTreeGroups(self, thermoDatabase=None): """ clears groups and rules in the tree, generates an appropriate root group to start from and then reads training reactions @@ -2859,24 +3372,24 @@ def prepareTreeForGeneration(self,thermoDatabase=None): if grp is None: grp = ent.item else: - grp.mergeGroups(ent.item) - + grp = grp.mergeGroups(ent.item) #clear everything self.groups.entries = {x.label:x for x in self.groups.entries.itervalues() if x.index == -1} - self.rules.entries = OrderedDict() #add the starting node self.addEntry(None,grp,'Root') + self.groups.entries['Root'].index = 1 self.groups.top = [self.groups.entries['Root']] self.forwardTemplate.reactants = [self.groups.entries['Root']] - #fill with training reactions - self.addKineticsRulesFromTrainingSet(thermoDatabase) - return - - def saveGeneratedTree(self,path=None): + + def cleanTree(self, thermoDatabase=None): + self.cleanTreeRules() + self.cleanTreeGroups(thermoDatabase=thermoDatabase) + + def saveGeneratedTree(self, path=None): """ clears the rules and saves the family to its current location in database @@ -2885,10 +3398,216 @@ def saveGeneratedTree(self,path=None): path = settings['database.directory'] path = os.path.join(path,'kinetics','families',self.label) - self.rules.entries = OrderedDict() #have to clear the new rules made - self.save(path) + def getTrainingSet(self, thermoDatabase=None, removeDegeneracy=False, estimateThermo=True, fixLabels=False, getReverse=False): + """ + retrieves all reactions in the training set, assigns thermo to the species objects + reverses reactions as necessary so that all reactions are in the forward direction + and returns the resulting list of reactions in the forward direction with thermo + assigned + """ + if self.ownReverse and getReverse: + revRxns = [] + rkeys = self.reverseMap.keys() + reverseMap = self.reverseMap + + if estimateThermo: + if thermoDatabase is None: + from rmgpy.data.rmg import getDB + tdb = getDB('thermo') + else: + tdb = thermoDatabase + + try: + dep = self.getTrainingDepository() + except: + logging.info('Could not find training depository in family {0}.'.format(self.label)) + logging.info('Must be because you turned off the training depository.') + return + + rxns = deepcopy([i.item for i in dep.entries.values()]) + entries = deepcopy([i for i in dep.entries.values()]) + + roots = [x.item for x in self.getRootTemplate()] + root = None + for r in roots: + if root: + root = root.mergeGroups(r) + else: + root = deepcopy(r) + + if fixLabels: + rootLabels = [x.label for x in root.atoms if x.label != ''] + + for i,r in enumerate(entries): + if estimateThermo: + for j,react in enumerate(r.item.reactants): + if rxns[i].reactants[j].thermo is None: + rxns[i].reactants[j].thermo = tdb.getThermoData(react) + + for j,react in enumerate(r.item.products): + if rxns[i].products[j].thermo is None: + rxns[i].products[j].thermo = tdb.getThermoData(react) + + rxns[i].kinetics = r.data + rxns[i].rank = r.rank + + if removeDegeneracy:#adjust for degeneracy + rxns[i].kinetics.A.value_si /= rxns[i].degeneracy + + mol = None + for react in rxns[i].reactants: + if mol: + mol = mol.merge(react.molecule[0]) + else: + mol = deepcopy(react.molecule[0]) + + if fixLabels: + for atm in mol.atoms: + if atm.label not in rootLabels: + atm.label = '' + + + if mol.isSubgraphIsomorphic(root,generateInitialMap=True): + rxns[i].is_forward = True + if self.ownReverse and getReverse: + mol = None + for react in rxns[i].products: + if mol: + mol = mol.merge(react.molecule[0]) + else: + mol = deepcopy(react.molecule[0]) + + + if mol.isSubgraphIsomorphic(root,generateInitialMap=True): #try product structures + products = rxns[i].products + else: + products = self.applyRecipe([s.molecule[0] for s in rxns[i].reactants],forward=True) + products = [Species(molecule=[p]) for p in products] + + prods = [] + for p in products: + for atm in p.molecule[0].atoms: + if atm.label in rkeys: + atm.label = reverseMap[atm.label] + + prods.append(Species(molecule=[p.molecule[0]])) + + rrev = Reaction(reactants=prods,products=rxns[i].reactants,kinetics=rxns[i].generateReverseRateCoefficient(),rank=rxns[i].rank) + + rrev.is_forward = False + + + if estimateThermo: + for r in rrev.reactants: + if r.thermo is None: + r.thermo = tdb.getThermoData(deepcopy(r)) + + + revRxns.append(rrev) + + continue + else: + assert not self.ownReverse + + mol = None + for react in rxns[i].products: + if mol: + mol = mol.merge(react.molecule[0]) + else: + mol = deepcopy(react.molecule[0]) + + if mol.isSubgraphIsomorphic(root,generateInitialMap=True): #try product structures + products = rxns[i].products + else: + products = self.applyRecipe([s.molecule[0] for s in rxns[i].reactants],forward=True) + products = [Species(molecule=[p]) for p in products] + + rrev = Reaction(reactants=products,products=rxns[i].reactants,kinetics=rxns[i].generateReverseRateCoefficient(),rank=rxns[i].rank) + + rrev.is_forward = False + + if estimateThermo: + for r in rrev.reactants: + if r.thermo is None: + r.thermo = tdb.getThermoData(deepcopy(r)) + rxns[i] = rrev + + if self.ownReverse and getReverse: + return rxns+revRxns + else: + return rxns + + def getReactionMatches(self, rxns=None, thermoDatabase=None, removeDegeneracy=False, estimateThermo=True, fixLabels=False, exactMatchesOnly=False, getReverse=False): + """ + returns a dictionary mapping for each entry in the tree: + (entry.label,entry.item) : list of all training reactions (or the list given) that match that entry + """ + if rxns is None: + rxns = self.getTrainingSet(thermoDatabase=thermoDatabase,removeDegeneracy=removeDegeneracy,estimateThermo=estimateThermo,fixLabels=fixLabels,getReverse=getReverse) + + entries = self.groups.entries + + assert len(set(entries.keys())) == len(entries.keys()), 'there are duplicate indices in family.group.entries' + + rxnLists = {entry.label:[] for entry in entries.values()} + + root = self.getRootTemplate()[0] + + for rxn in rxns: + mol = None + for r in rxn.reactants: + if mol is None: + mol = deepcopy(r.molecule[0]) + else: + mol = mol.merge(r.molecule[0]) + + if not self.isEntryMatch(mol,root): + logging.error(root.item.toAdjacencyList()) + logging.error(mol.toAdjacencyList()) + for r in rxn.reactants: + logging.error(r.molecule[0].toAdjacencyList()) + for r in rxn.products: + logging.error(r.molecule[0].toAdjacencyList()) + raise ValueError('reaction: {0} does not match root template in family {1}'.format(rxn,self.label)) + + rxnLists[root.label].append(rxn) + + entry = root + + while entry.children != []: + for child in entry.children: + if self.isEntryMatch(mol,child): + entry = child + rxnLists[child.label].append(rxn) + break + else: + break + + if exactMatchesOnly: + newLists = dict() + for key,rs in rxnLists.iteritems(): + newrs = set(rs) + for child in self.groups.entries[key].children: + newrs -= set(rxnLists[child.label]) + newLists[key] = list(newrs) + rxnLists = newLists + + return rxnLists + + + def isEntryMatch(self, mol, entry): + """ + determines if the labeled molecule object of reactants matches the entry entry + """ + if isinstance(entry.item,Group): + structs = mol.generate_resonance_structures() + return any([mol.isSubgraphIsomorphic(entry.item,generateInitialMap=True) for mol in structs]) + elif isinstance(entry.item,LogicOr): + return any([self.isEntryMatch(mol,self.groups.entries[c]) for c in entry.item.components]) + + def retrieveOriginalEntry(self, templateLabel): """ Retrieves the original entry, be it a rule or training reaction, given diff --git a/rmgpy/data/kinetics/familyTest.py b/rmgpy/data/kinetics/familyTest.py index 320ff7020a..004eb32ef5 100644 --- a/rmgpy/data/kinetics/familyTest.py +++ b/rmgpy/data/kinetics/familyTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -680,7 +680,7 @@ def test_AClearTree(self): """ Test that the tree was properly cleared before generation """ - self.family.prepareTreeForGeneration(self.thermoDatabase) + self.family.cleanTree(self.thermoDatabase) ents = [ent for ent in self.family.groups.entries.itervalues() if ent.index != -1] self.assertEquals(len(ents),1,'more than one relevant group left in groups after preparing tree for generation') self.assertEquals(len(self.family.rules.entries),1,'more than one group in rules.entries after preparing tree for generation' ) @@ -697,7 +697,7 @@ def objective(k1s,k2s): self.family.generateTree(thermoDatabase=self.thermoDatabase,obj=objective) #test input objective function - self.family.prepareTreeForGeneration(self.thermoDatabase) #reclear + self.family.cleanTree(self.thermoDatabase) #reclear self.family.generateTree(thermoDatabase=self.thermoDatabase) #test that default objective works @@ -713,22 +713,26 @@ def test_CParentChild(self): self.assertTrue(self.family.groups.entries['Root'].parent is None) - def test_DRules(self): + def test_FRules(self): """ - test that there are four rules and each is under a different group + test that there are six rules and each is under a different group """ + templateRxnMap = self.family.getReactionMatches(thermoDatabase=self.thermoDatabase,removeDegeneracy=True) + self.family.makeBMRulesFromTemplateRxnMap(templateRxnMap) + c = 0 for rs in self.family.rules.entries.itervalues(): self.assertLess(len(rs),2,'more than one training reaction at a node') if len(rs) == 1: c += 1 - self.assertEquals(c,4,'incorrect number of kinetics information, expected 4 found {0}'.format(c)) + self.assertEquals(c,6,'incorrect number of kinetics information, expected 6 found {0}'.format(c)) - def test_ERegularizationDims(self): + def test_DRegularizationDims(self): """ test that appropriate regularization dimensions have been identified """ + templateRxnMap = self.family.getReactionMatches(thermoDatabase=self.database.thermo,estimateThermo=False) for entry in self.family.groups.entries.itervalues(): if entry.children == []: @@ -740,41 +744,51 @@ def test_ERegularizationDims(self): if typ == 'intNewBondExt' or typ =='extNewBondExt': continue else: - val,boo = self.family.evalExt(entry,grp,name) + val,boo = self.family.evalExt(entry,grp,name,templateRxnMap) if val != np.inf: continue atms = grp.atoms if typ == 'bondExt': bd = grp.getBond(atms[indc[0]],atms[indc[1]]) - bds = bd.reg_dim + bds = bd.reg_dim[1] if boo and bds != [] and not (set(bd.order) <= set(bds)): logging.error('bond regularization dimension missed') vioObj.add((tuple(indc),tuple(bds),tuple(bd.order),typ)) elif typ == 'atomExt': - atypes = atms[indc[0]].reg_dim_atm + atypes = atms[indc[0]].reg_dim_atm[1] atype = atms[indc[0]].atomType if boo and atypes != [] and not (set(atype) <= set(atypes)): logging.error('atomtype regularization dimension missed') vioObj.add((tuple(indc),tuple(atypes),tuple(atype),typ)) elif typ == 'elExt': - us = atms[indc[0]].reg_dim_u + us = atms[indc[0]].reg_dim_u[1] u = atms[indc[0]].radicalElectrons if boo and us != [] and not (set(u) <= set(us)): logging.error('unpaired electron regularization dimension missed') vioObj.add((tuple(indc),tuple(us),tuple(u),typ)) + elif typ == 'ringExt': + rs = atms[indc[0]].reg_dim_r[1] + if 'inRing' in atms[indc[0]].props.keys(): + r = atms[indc[0]].props['inRing'] + else: + r = [True,False] + if boo and rs != [] and not (set(r) <= set(rs)): + logging.error('in ring regularization dimension missed') + vioObj.add((tuple(indc),tuple(rs),tuple(r),typ)) + else: + raise ValueError('extension type {0} not identified within test'.format(typ)) + self.assertTrue(len(vioObj) <= 1,'there were {0} regularization violations at, {1}'.format(len(vioObj),vioObj)) - def test_FRegularizationStructure(self): + def test_ERegularizationStructure(self): """ test that the tree is structured properly after regularization """ + self.family.cleanTree(self.thermoDatabase) + self.family.generateTree(thermoDatabase=self.thermoDatabase) self.family.regularize() - for entry in self.family.groups.entries.itervalues(): - if isinstance(entry.item,Group): - for child in entry.children: - if isinstance(child.item,Group): - self.assertTrue(child.item.isSubgraphIsomorphic(entry.item,generateInitialMap=True,saveOrder=True)) - + self.family.checkTree() + class TestGenerateReactions(unittest.TestCase): @classmethod @@ -786,7 +800,8 @@ def setUpClass(cls): path=os.path.join(settings['test_data.directory'], 'testing_database'), thermoLibraries=[], reactionLibraries=[], - kineticsFamilies=['H_Abstraction', 'R_Addition_MultipleBond','Singlet_Val6_to_triplet', 'R_Recombination'], + kineticsFamilies=['H_Abstraction', 'R_Addition_MultipleBond', 'Singlet_Val6_to_triplet', 'R_Recombination', + 'Baeyer-Villiger_step1_cat', 'Surface_Adsorption_Dissociative', 'Surface_Dissociation_vdW'], depository=False, solvation=False, testing=True, @@ -889,3 +904,29 @@ def test_net_charge_of_products(self): reactant = [Molecule(SMILES='[O-][N+]#N')] reactionList = self.database.kinetics.families['R_Recombination'].generateReactions(reactant) self.assertEquals(len(reactionList), 0) + + def test_reactant_num_mismatch(self): + """Test that we get no reactions for reactant/template size mismatch + + This happens often because we test every combo of molecules against all families.""" + reactants = [Molecule(SMILES='C'), Molecule(SMILES='[OH]')] + reactionList = self.database.kinetics.families['Singlet_Val6_to_triplet'].generateReactions(reactants) + self.assertEquals(len(reactionList), 0) + reactionList = self.database.kinetics.families['Baeyer-Villiger_step1_cat'].generateReactions(reactants) + self.assertEquals(len(reactionList), 0) + reactionList = self.database.kinetics.families['Surface_Adsorption_Dissociative'].generateReactions(reactants) + self.assertEquals(len(reactionList), 0) + + def test_reactant_num_mismatch_2(self): + """Test that we get no reactions for reactant/template size mismatch + + This happens often because we test every combo of molecules against all families.""" + reactants = [ + Molecule().fromSMILES('CC'), + Molecule().fromAdjacencyList('1 X u0'), + Molecule().fromAdjacencyList('1 X u0'), + ] + # reactionList = self.database.kinetics.families['Surface_Adsorption_Dissociative'].generateReactions(reactants) + # self.assertEquals(len(reactionList), 14) + reactionList = self.database.kinetics.families['Surface_Dissociation_vdW'].generateReactions(reactants) + self.assertEquals(len(reactionList), 0) diff --git a/rmgpy/data/kinetics/groups.py b/rmgpy/data/kinetics/groups.py index 0f46a5c99e..b7cd27d9e8 100644 --- a/rmgpy/data/kinetics/groups.py +++ b/rmgpy/data/kinetics/groups.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -119,40 +119,64 @@ def getReactionTemplate(self, reaction): # Descend reactant trees as far as possible template = [] - for entry in forwardTemplate: - # entry is a top-level node that should be matched + specialCases = ['peroxyl_disproportionation','bimolec_hydroperoxide_decomposition','r_recombination'] + if len(forwardTemplate) == 1 and len(reaction.reactants) > len(forwardTemplate) and self.label.lower().split('/')[0] not in specialCases: + entry = forwardTemplate[0] group = entry.item - # Identify the atom labels in a group if it is not a logical node - atomList = [] - if not isinstance(entry.item, LogicNode): - atomList = group.getLabeledAtoms() - - for reactant in reaction.reactants: - if isinstance(reactant, Species): - reactant = reactant.molecule[0] - # Match labeled atoms - # Check that this reactant has each of the atom labels in this group. If it is a LogicNode, the atomList is empty and - # it will proceed directly to the descendTree step. - if not all([reactant.containsLabeledAtom(label) for label in atomList]): - continue # don't try to match this structure - the atoms aren't there! - # Match structures - atoms = reactant.getLabeledAtoms() - # Descend the tree, making sure to match atomlabels exactly using strict = True - matched_node = self.descendTree(reactant, atoms, root=entry, strict=True) - if matched_node is not None: - template.append(matched_node) - #else: - # logging.warning("Couldn't find match for {0} in {1}".format(entry,atomList)) - # logging.warning(reactant.toAdjacencyList()) - - # Get fresh templates (with duplicate nodes back in) - forwardTemplate = self.top[:] - if (self.label.lower().startswith('r_recombination') - or self.label.lower().startswith('peroxyl_disproportionation') - or self.label.lower().startswith('bimolec_hydroperoxide_decomposition')): - forwardTemplate.append(forwardTemplate[0]) - + r = None + for react in reaction.reactants: + if isinstance(react,Species): + react = react.molecule[0] + if r: + r = r.merge(react) + else: + r = deepcopy(react) + + atoms = r.getLabeledAtoms() + + matched_node = self.descendTree(r,atoms,root=entry,strict=True) + + if matched_node is not None: + template.append(matched_node) + + else: + for entry in forwardTemplate: + # entry is a top-level node that should be matched + group = entry.item + + # Identify the atom labels in a group if it is not a logical node + atomList = [] + if not isinstance(entry.item, LogicNode): + atomList = group.getLabeledAtoms() + + for reactant in reaction.reactants: + if isinstance(reactant, Species): + reactant = reactant.molecule[0] + # Match labeled atoms + # Check that this reactant has each of the atom labels in this group. If it is a LogicNode, the atomList is empty and + # it will proceed directly to the descendTree step. + if not all([reactant.containsLabeledAtom(label) for label in atomList]): + continue # don't try to match this structure - the atoms aren't there! + # Match structures + atoms = reactant.getLabeledAtoms() + # Descend the tree, making sure to match atomlabels exactly using strict = True + matched_node = self.descendTree(reactant, atoms, root=entry, strict=True) + if matched_node is not None: + template.append(matched_node) + #else: + # logging.warning("Couldn't find match for {0} in {1}".format(entry,atomList)) + # logging.warning(reactant.toAdjacencyList()) + + # Get fresh templates (with duplicate nodes back in) + forwardTemplate = self.top[:] + if (self.label.lower().startswith('r_recombination') + or self.label.lower().startswith('peroxyl_disproportionation') + or self.label.lower().startswith('bimolec_hydroperoxide_decomposition')): + forwardTemplate.append(forwardTemplate[0]) + + + # Check that we were able to match the template. # template is a list of the actual matched nodes # forwardTemplate is a list of the top level nodes that should be matched diff --git a/rmgpy/data/kinetics/kineticsTest.py b/rmgpy/data/kinetics/kineticsTest.py index 3af5d96085..58d3f3322c 100644 --- a/rmgpy/data/kinetics/kineticsTest.py +++ b/rmgpy/data/kinetics/kineticsTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -590,6 +590,19 @@ def test_degeneracy_multiple_resonance_different_template(self): self.assertFalse(reaction_list[0].duplicate) + def test_degeneracy_resonance_keep_isomorphic(self): + """Test that we get the correct degeneracy for [CH2]C=C[CH2] + [H]. + + Incorrect results would be obtained if isomorphic resonance structures are not kept.""" + family_label = 'R_Recombination' + reactants = ['[CH2]C=C[CH2]', '[OH]'] + products = ['[CH2]C(O)C=C'] + + correct_rxn_num = 1 + correct_degeneracy = {2} + + self.assert_correct_reaction_degeneracy(reactants, correct_rxn_num, correct_degeneracy, family_label, products) + class TestKineticsCommentsParsing(unittest.TestCase): @@ -915,8 +928,6 @@ def test_generate_reactions_from_families_product_resonance(self): self.assertEqual(len(reaction_list), 1) self.assertEqual(reaction_list[0].degeneracy, 2) - - def test_generate_reactions_from_families_product_resonance2(self): """Test that we can specify the no product resonance structure when generating reactions""" reactants = [ @@ -931,9 +942,6 @@ def test_generate_reactions_from_families_product_resonance2(self): reaction_list = self.database.kinetics.generate_reactions_from_families(reactants, products, only_families=['H_Abstraction'], resonance=False) self.assertEqual(len(reaction_list), 0) - self.assertTrue(isinstance(products[0],Species)) - self.assertEqual(len(products[0].molecule),1) - def test_generate_reactions_from_libraries(self): """Test that we can generate reactions from libraries""" reactants = [ diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index 43bb6d867d..f2984a99f1 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/libraryTest.py b/rmgpy/data/kinetics/libraryTest.py index eab18cef17..d79908edfe 100644 --- a/rmgpy/data/kinetics/libraryTest.py +++ b/rmgpy/data/kinetics/libraryTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/kinetics/rules.py b/rmgpy/data/kinetics/rules.py index 3fda09a577..a6b0189a97 100644 --- a/rmgpy/data/kinetics/rules.py +++ b/rmgpy/data/kinetics/rules.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -45,7 +45,7 @@ from rmgpy.quantity import Quantity, ScalarQuantity from rmgpy.reaction import Reaction -from rmgpy.kinetics import ArrheniusEP, Arrhenius +from rmgpy.kinetics import ArrheniusEP, Arrhenius, StickingCoefficientBEP, SurfaceArrheniusBEP from .common import saveEntry from rmgpy.exceptions import KineticsError, DatabaseError @@ -580,14 +580,25 @@ def __getAverageKinetics(self, kineticsList): elif Aunits == 'cm^6/(mol^2*s)' or Aunits == 'cm^6/(molecule^2*s)' or Aunits == 'm^6/(molecule^2*s)': Aunits = 'm^6/(mol^2*s)' elif Aunits == 's^-1' or Aunits == 'm^3/(mol*s)' or Aunits == 'm^6/(mol^2*s)': + # they were already in SI pass + elif Aunits in ['m^2/(mol*s)', 'cm^2/(mol*s)', 'm^2/(molecule*s)', 'cm^2/(molecule*s)']: + # surface: bimolecular (Langmuir-Hinshelwood) + Aunits = 'm^2/(mol*s)' + elif Aunits in ['m^5/(mol^2*s)', 'cm^5/(mol^2*s)', 'm^5/(molecule^2*s)', 'cm^5/(molecule^2*s)']: + # surface: dissociative adsorption + Aunits = 'm^5/(mol^2*s)' else: raise Exception('Invalid units {0} for averaging kinetics.'.format(Aunits)) - averagedKinetics = ArrheniusEP( - A = (10**logA,Aunits), - n = n, - alpha = alpha, - E0 = (E0*0.001,"kJ/mol"), + + if type(kinetics) not in [ArrheniusEP, SurfaceArrheniusBEP, StickingCoefficientBEP]: + raise Exception('Invalid kinetics type {0!r} for {1!r}.'.format(type(kinetics), self)) + + averagedKinetics = type(kinetics)( + A=(10 ** logA, Aunits), + n=n, + alpha=alpha, + E0=(E0 * 0.001, "kJ/mol"), ) return averagedKinetics diff --git a/rmgpy/data/reference.py b/rmgpy/data/reference.py index e2f5097d8c..72569bb9a0 100644 --- a/rmgpy/data/reference.py +++ b/rmgpy/data/reference.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/rmg.py b/rmgpy/data/rmg.py index a540fe6c98..d9cf507eed 100644 --- a/rmgpy/data/rmg.py +++ b/rmgpy/data/rmg.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -50,7 +50,8 @@ ################################################################################ -class RMGDatabase: + +class RMGDatabase(object): """ The primary class for working with the RMG database. """ @@ -62,15 +63,12 @@ def __init__(self): self.kinetics = None self.statmech = None self.solvation = None - + # Store the newly created database in the module. global database -# assert database is None, "Should only make one instance of RMGDatabase because it's stored as a module-level variable." - if database is None: - database = self - else: - logging.warning("Should only make one instance of RMGDatabase because it's stored as a module-level variable!") - logging.warning("Unexpected behaviour may result!") + if database is not None: + logging.warning('An instance of RMGDatabase already exists. Re-initializing it.') + database = self def load(self, path, @@ -268,8 +266,8 @@ def getDB(name=''): return db else: raise DatabaseError - except DatabaseError, e: + except DatabaseError: logging.debug("Did not find a way to obtain the broadcasted database for {}.".format(name)) - raise e + raise raise DatabaseError('Could not get database with name: {}'.format(name)) diff --git a/rmgpy/data/solvation.py b/rmgpy/data/solvation.py index 44f6847431..c275babed9 100644 --- a/rmgpy/data/solvation.py +++ b/rmgpy/data/solvation.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -277,28 +277,26 @@ def loadEntry(self, shortDesc='', longDesc='', ): - spc = molecule if molecule is not None: - try: - spc = Species().fromSMILES(molecule) - except: - logging.debug("Solvent '{0}' does not have a valid SMILES '{1}'" .format(label, molecule)) - try: - spc = Species().fromAdjacencyList(molecule) - except: - logging.error("Can't understand '{0}' in solute library '{1}'".format(molecule, self.name)) - raise - spc.generate_resonance_structures() + if not isinstance(molecule, list): + molecule = [molecule] + spc_list = [] + for mol in molecule: + spc0 = Species(label=label) + spc0.set_structure(mol) + spc_list.append(spc0) + else: + spc_list = None self.entries[label] = Entry( - index = index, - label = label, - item = spc, - data = solvent, - reference = reference, - referenceType = referenceType, - shortDesc = shortDesc, - longDesc = longDesc.strip(), + index=index, + label=label, + item=spc_list, + data=solvent, + reference=reference, + referenceType=referenceType, + shortDesc=shortDesc, + longDesc=longDesc.strip(), ) def load(self, path): @@ -324,7 +322,8 @@ def getSolventStructure(self, label): Get a solvent's molecular structure as SMILES or adjacency list from its name """ return self.entries[label].item - + + class SoluteLibrary(Database): """ A class for working with a RMG solute library. Not currently used. diff --git a/rmgpy/data/solvationTest.py b/rmgpy/data/solvationTest.py index 7da7ddfdc9..7b79b3ee4e 100644 --- a/rmgpy/data/solvationTest.py +++ b/rmgpy/data/solvationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -153,7 +153,7 @@ def testSoluteDataGenerationAmmonia(self): self.assertTrue(soluteData is not None) def testSoluteDataGenerationAmide(self): - "Test that we can obtain solute parameters via group additivity for an amide" + "Test that we can obtain solute parameters via group additivity for an amide" molecule=Molecule().fromAdjacencyList( """ 1 N u0 p1 {2,S} {3,S} {4,S} @@ -171,7 +171,7 @@ def testSoluteDataGenerationAmide(self): self.assertTrue(soluteData is not None) def testSoluteDataGenerationCO(self): - "Test that we can obtain solute parameters via group additivity for CO." + "Test that we can obtain solute parameters via group additivity for CO." molecule=Molecule().fromAdjacencyList( """ 1 C u0 p1 c-1 {2,T} @@ -254,7 +254,7 @@ def testInitialSpecies(self): self.assertTrue(rmg.initialSpecies[0].isSolvent) def testSolventMolecule(self): - " Test we can give a proper value for the solvent molecular structure when different solvent databases are given " + """Test that we can assign a proper solvent molecular structure when different formats are given""" # solventlibrary.entries['solvent_label'].item should be the instance of Species with the solvent's molecular structure # if the solvent database contains the solvent SMILES or adjacency list. If not, then item is None @@ -267,8 +267,8 @@ def testSolventMolecule(self): # Case 2: When the solventDatabase contains the correct solvent SMILES, the item attribute is the instance of # Species with the correct solvent molecular structure solventlibrary.loadEntry(index=2, label='octane', solvent=None, molecule='CCCCCCCC') - solventSpecies = Species().fromSMILES('C(CCCCC)CC') - self.assertTrue(solventSpecies.isIsomorphic(solventlibrary.entries['octane'].item)) + solvent_species = Species().fromSMILES('C(CCCCC)CC') + self.assertTrue(solvent_species.isIsomorphic(solventlibrary.entries['octane'].item[0])) # Case 3: When the solventDatabase contains the correct solvent adjacency list, the item attribute is the instance of # the species with the correct solvent molecular structure. @@ -285,15 +285,23 @@ def testSolventMolecule(self): 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} """) - solventSpecies = Species().fromSMILES('CCO') - self.assertTrue(solventSpecies.isIsomorphic(solventlibrary.entries['ethanol'].item)) + solvent_species = Species().fromSMILES('CCO') + self.assertTrue(solvent_species.isIsomorphic(solventlibrary.entries['ethanol'].item[0])) # Case 4: when the solventDatabase contains incorrect values for the molecule attribute, it raises Exception # This will display the SMILES Parse Error message from the external function, but ignore it. self.assertRaises(Exception, solventlibrary.loadEntry, index=4, label='benzene', solvent=None, molecule='ring') + # Case 5: when the solventDatabase contains data for co-solvents. + solventlibrary.loadEntry(index=5, label='methanol_50_water_50', solvent=None, molecule=['CO', 'O']) + solvent_species_list = [Species().fromSMILES('CO'), Species().fromSMILES('O')] + self.assertEqual(len(solventlibrary.entries['methanol_50_water_50'].item), 2) + for spc1 in solventlibrary.entries['methanol_50_water_50'].item: + self.assertTrue(any([spc1.isIsomorphic(spc2) for spc2 in solvent_species_list])) + ##################################################### + if __name__ == '__main__': suite = TestLoader().loadTestsFromTestCase(TestSoluteDatabase) TextTestRunner(verbosity=2).run(suite) diff --git a/rmgpy/data/statmech.py b/rmgpy/data/statmech.py index 7886817d25..f8a0ecf4e4 100644 --- a/rmgpy/data/statmech.py +++ b/rmgpy/data/statmech.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/statmechfit.py b/rmgpy/data/statmechfit.py index f51d09840b..a3073b704a 100644 --- a/rmgpy/data/statmechfit.py +++ b/rmgpy/data/statmechfit.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/test_data/thermo/groups/adsorptionPt.py b/rmgpy/data/test_data/thermo/groups/adsorptionPt.py new file mode 100755 index 0000000000..df60255c13 --- /dev/null +++ b/rmgpy/data/test_data/thermo/groups/adsorptionPt.py @@ -0,0 +1,2113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface Adsorption Corrections" +shortDesc = u"" +longDesc = u""" +Changes due to adsorbing on a surface. +Here, Pt(111) +Note: "-h" means "horizontal". +""" + +entry( + index = 1, + label = "R*", + group= +""" +1 R u0 +2 X u0 +""", + thermo=None, + shortDesc=u"""Anything adsorbed anyhow.""", + longDesc=u""" + R + x +*********** +This node should be empty, ensuring that one of the nodes below is used. +""", +) + +entry( + index = 1, + label = "R-*", + group = +""" +1 X u0 p0 c0 {2,S} +2 R u0 p0 c0 {1,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-3.01, -1.78, -0.96, -0.41, 0.23, 0.56, 0.91], 'cal/(mol*K)'), + H298=(-86.29, 'kcal/mol'), + S298=(-26.39, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | +*********** +""" +) + +entry( + index = 2, + label = "(R2)*", + group = +""" +1 X u0 p0 c0 +2 R u0 p0 c0 {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.13, 1.17, 1.19, 1.2, 1.21, 1.21, 1.22], 'cal/(mol*K)'), + H298=(-1.22, 'kcal/mol'), + S298=(-7.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-R + : +*********** +""" +) + +entry( + index = 3, + label = "(OR2)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.88, 1.49, 1.82, 2.02, 2.22, 2.33, 2.43], 'cal/(mol*K)'), + H298=(-4.85, 'kcal/mol'), + S298=(-22.53, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-R + : +*********** +""" +) + +entry( + index = 4, + label = "O-*R", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.34, 2.23, 2.7, 2.97, 3.25, 3.38, 3.5], 'cal/(mol*K)'), + H298=(-46.18, 'kcal/mol'), + S298=(-33.89, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from OH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + O + | +*********** +""" +) + +entry( + index = 5, + label = "(OROR)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.85, 2.13, 2.27, 2.35, 2.45, 2.51, 2.57], 'cal/(mol*K)'), + H298=(-6.72, 'kcal/mol'), + S298=(-26.31, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-OR + : +*********** +""" +) + +entry( + index = 6, + label = "O-*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.43, 3.46, 3.9, 4.05, 4.07, 4.0, 3.85], 'cal/(mol*K)'), + H298=(-8.59, 'kcal/mol'), + S298=(-40.49, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O--O + | | +*********** +""" +) + +entry( + index = 7, + label = "O-*OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.69, 3.13, 3.18, 3.12, 2.92, 2.76, 2.56], 'cal/(mol*K)'), + H298=(-17.47, 'kcal/mol'), + S298=(-31.56, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from OOH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + O + | +*********** +""" +) + +entry( + index = 8, + label = "O=*", + group = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.39, 0.26, 0.58, 0.77, 0.96, 1.05, 1.14], 'cal/(mol*K)'), + H298=(-99.97, 'kcal/mol'), + S298=(-30.95, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O + || +*********** +""" +) + +entry( + index = 9, + label = "O-*NR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.33, 1.18, 1.65, 1.93, 2.2, 2.32, 2.41], 'cal/(mol*K)'), + H298=(-16.75, 'kcal/mol'), + S298=(-33.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O-NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + O + | +*********** +""" +) + +entry( + index = 10, + label = "O-*CR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.28, 0.58, 0.85, 1.08, 1.4, 1.61, 1.93], 'cal/(mol*K)'), + H298=(-32.28, 'kcal/mol'), + S298=(-34.6, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O-CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + O + | +*********** +""" +) + +entry( + index = 11, + label = "(NR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.23, 2.36, 3.08, 3.56, 4.11, 4.4, 4.69], 'cal/(mol*K)'), + H298=(-16.11, 'kcal/mol'), + S298=(-32.0, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-R + : +*********** +""" +) + +entry( + index = 12, + label = "N-*R2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.05, 0.88, 2.07, 2.81, 3.6, 3.99, 4.4], 'cal/(mol*K)'), + H298=(-48.33, 'kcal/mol'), + S298=(-47.88, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | +*********** +""" +) + +entry( + index = 13, + label = "N=*R", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.14, -0.29, 0.86, 1.58, 2.37, 2.76, 3.18], 'cal/(mol*K)'), + H298=(-80.92, 'kcal/mol'), + S298=(-40.72, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. +*********** +""" +) + +entry( + index = 14, + label = "N#*", + group = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.14, -0.25, 0.24, 0.52, 0.81, 0.96, 1.1], 'cal/(mol*K)'), + H298=(-147.51, 'kcal/mol'), + S298=(-32.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + N + ||| +*********** +""" +) + +entry( + index = 15, + label = "(NR2OR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.44, 0.2, 0.73, 1.14, 1.69, 2.01, 2.35], 'cal/(mol*K)'), + H298=(-15.69, 'kcal/mol'), + S298=(-32.2, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2N-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-OR + : +*********** +""" +) + +entry( + index = 16, + label = "(NRO)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.27, 0.8, 1.4, 1.72, 1.98, 2.06, 2.17], 'cal/(mol*K)'), + H298=(-30.08, 'kcal/mol'), + S298=(-32.78, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN=O + : +*********** +""" +) + +entry( + index = 17, + label = "N-*ROR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.24, 3.32, 3.89, 4.22, 4.56, 4.73, 4.88], 'cal/(mol*K)'), + H298=(-32.32, 'kcal/mol'), + S298=(-45.51, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-OH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-N-OR + | +*********** +""" +) + +entry( + index = 18, + label = "N-*O", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.81, 2.7, 3.19, 3.47, 3.71, 3.77, 3.75], 'cal/(mol*K)'), + H298=(-37.18, 'kcal/mol'), + S298=(-40.63, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NO single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O + || + N + | +*********** +""" +) + +entry( + index = 19, + label = "N=*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 0.57, 0.86, 1.04, 1.2, 1.25, 1.26], 'cal/(mol*K)'), + H298=(-32.66, 'kcal/mol'), + S298=(-29.32, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + N--O + || | +*********** +""" +) + +entry( + index = 20, + label = "N=*OR", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.65, 3.78, 4.29, 4.49, 4.55, 4.5, 4.48], 'cal/(mol*K)'), + H298=(-75.72, 'kcal/mol'), + S298=(-44.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NOH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + N + || +*********** +""" +) + +entry( + index = 21, + label = "(NR2NR2)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.13, 0.74, 1.16, 1.46, 1.84, 2.06, 2.3], 'cal/(mol*K)'), + H298=(-23.19, 'kcal/mol'), + S298=(-31.95, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-NR2 + : +*********** +""" +) + +entry( + index = 22, + label = "(NRNR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.21, 4.62, 5.24, 5.46, 5.43, 5.28, 5.02], 'cal/(mol*K)'), + H298=(-20.58, 'kcal/mol'), + S298=(-42.07, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN=NR + : +*********** +""" +) + +entry( + index = 23, + label = "N-*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.2, 1.21, 1.21, 1.21, 1.22, 1.22, 1.22], 'cal/(mol*K)'), + H298=(-2.39, 'kcal/mol'), + S298=(-13.89, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NN bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + N==N + | | +*********** +""" +) + +entry( + index = 24, + label = "N-*RNR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.92, 2.91, 3.52, 3.91, 4.35, 4.57, 4.79], 'cal/(mol*K)'), + H298=(-29.97, 'kcal/mol'), + S298=(-45.43, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-N-NR2 + | +*********** +""" +) + +entry( + index = 25, + label = "N-*NR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.74, 2.91, 3.56, 3.93, 4.25, 4.37, 4.52], 'cal/(mol*K)'), + H298=(-25.14, 'kcal/mol'), + S298=(-43.45, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-NH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR + || + N + | +*********** +""" +) + +entry( + index = 26, + label = "N=*NR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.32, 4.56, 5.07, 5.2, 5.03, 4.79, 4.55], 'cal/(mol*K)'), + H298=(-47.66, 'kcal/mol'), + S298=(-43.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-NH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + N + || +*********** +""" +) + +entry( + index = 27, + label = "N-*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.53, 4.03, 4.78, 5.11, 5.24, 5.17, 5.0], 'cal/(mol*K)'), + H298=(-23.37, 'kcal/mol'), + S298=(-43.91, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN--NR + | | +*********** +""" +) + +entry( + index = 28, + label = "N-*RCR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.18, 2.22, 2.89, 3.33, 3.85, 4.12, 4.45], 'cal/(mol*K)'), + H298=(-43.5, 'kcal/mol'), + S298=(-46.63, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-N-CR3 + | +*********** +""" +) + +entry( + index = 29, + label = "N-*CR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.99, 2.96, 3.5, 3.83, 4.17, 4.33, 4.54], 'cal/(mol*K)'), + H298=(-39.07, 'kcal/mol'), + S298=(-44.16, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-CH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR2 + || + N + | +*********** +""" +) + +entry( + index = 30, + label = "N=*CR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.12, 1.89, 2.43, 2.81, 3.29, 3.59, 4.07], 'cal/(mol*K)'), + H298=(-71.1, 'kcal/mol'), + S298=(-47.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + N + || +*********** +""" +) + +entry( + index = 31, + label = "N-*O2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p2 c-1 {2,S} +4 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.35, 2.6, 2.67, 2.66, 2.61, 2.57, 2.5], 'cal/(mol*K)'), + H298=(-16.1, 'kcal/mol'), + S298=(-33.93, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from ON-O single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O-N=O + | +*********** +""" +) + +entry( + index = 32, + label = "Cq*", + group = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.0, -0.88, -0.22, 0.18, 0.61, 0.82, 1.04], 'cal/(mol*K)'), + H298=(-156.9, 'kcal/mol'), + S298=(-31.82, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C + |||| +*********** +""" +) + +entry( + index = 33, + label = "C-*C-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 2.17, 2.79, 3.13, 3.44, 3.55, 3.63], 'cal/(mol*K)'), + H298=(-137.31, 'kcal/mol'), + S298=(-41.99, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C--C + | | +*********** +""" +) + +entry( + index = 34, + label = "C=*CR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.2, 0.67, 1.9, 2.71, 3.62, 4.07, 4.52], 'cal/(mol*K)'), + H298=(-93.15, 'kcal/mol'), + S298=(-48.06, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-CH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR2 + || + C + || +*********** +""" +) + +entry( + index = 35, + label = "C#*CR3", + group = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 1.94, 2.58, 3.04, 3.6, 3.92, 4.33], 'cal/(mol*K)'), + H298=(-129.74, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-CH3 triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + C + ||| +*********** +""" +) + +entry( + index = 36, + label = "C#*R", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.35, -0.42, 0.76, 1.49, 2.29, 2.68, 3.14], 'cal/(mol*K)'), + H298=(-145.5, 'kcal/mol'), + S298=(-40.0, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C + ||| +*********** +""" +) + +entry( + index = 37, + label = "C=*RC=*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 1.59, 2.7, 3.47, 4.37, 4.8, 5.11], 'cal/(mol*K)'), + H298=(-47.33, 'kcal/mol'), + S298=(-31.36, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C--C-R + || || +*********** +""" +) + +entry( + index = 38, + label = "C=*R2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.54, 0.48, 1.74, 2.53, 3.38, 3.8, 4.29], 'cal/(mol*K)'), + H298=(-85.5, 'kcal/mol'), + S298=(-42.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C-R + || +*********** +""" +) + +entry( + index = 39, + label = "C-*R2C-*R2", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +8 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.94, 3.35, 4.13, 4.56, 4.94, 5.08, 5.11], 'cal/(mol*K)'), + H298=(-22.63, 'kcal/mol'), + S298=(-41.46, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C--CR2 + | | +*********** +""" +) + +entry( + index = 40, + label = "C-*R3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.56, 0.74, 1.74, 2.48, 3.45, 4.0, 4.58], 'cal/(mol*K)'), + H298=(-41.63, 'kcal/mol'), + S298=(-32.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | +*********** +""" +) + +entry( + index = 41, + label = "(CR3CR3)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +9 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.46, 2.5, 2.52, 2.53, 2.53, 2.53, 2.51], 'cal/(mol*K)'), + H298=(-4.64, 'kcal/mol'), + S298=(-15.11, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-CR3 + : +*********** +""" +) + +entry( + index = 42, + label = "(CR4)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.42, 2.45, 2.46, 2.47, 2.48, 2.48, 2.47], 'cal/(mol*K)'), + H298=(-2.4, 'kcal/mol'), + S298=(-6.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-R + : +*********** +""" +) + +entry( + index = 43, + label = "C=*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.99, 3.32, 3.51, 3.63, 3.74, 3.76, 3.74], 'cal/(mol*K)'), + H298=(-77.01, 'kcal/mol'), + S298=(-34.98, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CN bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C==N + || | +*********** +""" +) + +entry( + index = 44, + label = "C=*NR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.64, 3.53, 4.09, 4.44, 4.81, 4.96, 5.04], 'cal/(mol*K)'), + H298=(-40.56, 'kcal/mol'), + S298=(-30.68, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CNH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR + || + C + || +*********** +""" +) + +entry( + index = 45, + label = "C#*NR2", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.38, 4.13, 4.45, 4.59, 4.65, 4.62, 4.6], 'cal/(mol*K)'), + H298=(-94.24, 'kcal/mol'), + S298=(-49.82, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CNH2 triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + C + ||| +*********** +""" +) + +entry( + index = 46, + label = "C=*O", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.21, 2.9, 3.29, 3.53, 3.74, 3.8, 3.78], 'cal/(mol*K)'), + H298=(-34.7, 'kcal/mol'), + S298=(-38.09, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CO-f double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O + || + C + || +*********** +""" +) + +entry( + index = 47, + label = "C#*OR", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.23, 3.29, 3.83, 4.12, 4.34, 4.41, 4.5], 'cal/(mol*K)'), + H298=(-99.0, 'kcal/mol'), + S298=(-43.75, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from COH triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + C + ||| +*********** +""" +) + +entry( + index = 48, + label = "C-*R2C=*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.55, 0.65, 2.05, 2.94, 3.91, 4.38, 4.78], 'cal/(mol*K)'), + H298=(-65.6, 'kcal/mol'), + S298=(-53.04, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C--CR + | || +*********** +""" +) + +entry( + index = 49, + label = "C-*R2CR3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.67, -0.64, 0.12, 0.68, 1.38, 1.78, 2.19], 'cal/(mol*K)'), + H298=(-41.42, 'kcal/mol'), + S298=(-38.35, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + R-C-CR3 + | +*********** +""" +) + +entry( + index = 50, + label = "(CR2NR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.62, 1.68, 2.22, 2.47, 2.62, 2.62, 2.54], 'cal/(mol*K)'), + H298=(-5.98, 'kcal/mol'), + S298=(-33.14, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-NH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C=NR + : +*********** +""" +) + +entry( + index = 51, + label = "C-*R2NR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.06, -0.27, 0.37, 0.85, 1.47, 1.83, 2.21], 'cal/(mol*K)'), + H298=(-46.51, 'kcal/mol'), + S298=(-35.43, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + R-C-NR2 + | +*********** +""" +) + +entry( + index = 52, + label = "(CR2O)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.12, 1.56, 2.29, 2.63, 2.79, 2.75, 2.6], 'cal/(mol*K)'), + H298=(-5.18, 'kcal/mol'), + S298=(-34.64, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C=O + : +*********** +""" +) + +entry( + index = 53, + label = "C-*R2OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.37, -0.44, 0.27, 0.8, 1.48, 1.87, 2.27], 'cal/(mol*K)'), + H298=(-44.42, 'kcal/mol'), + S298=(-35.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-OH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + R-C-OR + | +*********** +""" +) + +entry( + index = 54, + label = "(CR3NR2)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.09, 0.79, 1.24, 1.54, 1.88, 2.06, 2.26], 'cal/(mol*K)'), + H298=(-20.93, 'kcal/mol'), + S298=(-33.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H3C-NH2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-NR2 + : +*********** +""" +) + +entry( + index = 55, + label = "(CR3OR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 2.05, 2.23, 2.33, 2.4, 2.43, 2.45], 'cal/(mol*K)'), + H298=(-7.47, 'kcal/mol'), + S298=(-28.83, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H3C-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-OR + : +*********** +""" +) + +entry( + index = 56, + label = "C-*RC=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.85, 2.25, 3.11, 3.66, 4.25, 4.53, 4.78], 'cal/(mol*K)'), + H298=(-95.45, 'kcal/mol'), + S298=(-42.29, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC--C + | || +*********** +""" +) + +entry( + index = 57, + label = "C-*RCR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.22, 1.96, 3.02, 3.67, 4.35, 4.65, 4.89], 'cal/(mol*K)'), + H298=(-65.44, 'kcal/mol'), + S298=(-48.91, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HC-CH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR2 + || + C-R + | +*********** +""" +) + +entry( + index = 58, + label = "C=*RCR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.11, 2.09, 2.75, 3.2, 3.72, 4.0, 4.37], 'cal/(mol*K)'), + H298=(-83.24, 'kcal/mol'), + S298=(-44.11, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HC-CH3 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + C-R + || +*********** +""" +) + +entry( + index = 59, + label = "(CRN)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 N u0 p1 c0 {2,T} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.03, 0.84, 1.41, 1.79, 2.22, 2.4, 2.53], 'cal/(mol*K)'), + H298=(-0.94, 'kcal/mol'), + S298=(-22.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC#N + : +*********** +""" +) + +entry( + index = 60, + label = "C=*RN=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.72, 2.17, 3.13, 3.78, 4.5, 4.82, 5.03], 'cal/(mol*K)'), + H298=(-15.96, 'kcal/mol'), + S298=(-35.76, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C--N + || || +*********** +""" +) + +entry( + index = 61, + label = "C-*RNR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.28, 0.62, 1.17, 1.52, 1.89, 2.07, 2.25], 'cal/(mol*K)'), + H298=(-51.9, 'kcal/mol'), + S298=(-33.8, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCNH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR + || + C-R + | +*********** +""" +) + +entry( + index = 62, + label = "C=*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.09, 2.47, 3.27, 3.76, 4.25, 4.47, 4.67], 'cal/(mol*K)'), + H298=(-58.44, 'kcal/mol'), + S298=(-46.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC--NR + || | +*********** +""" +) + +entry( + index = 63, + label = "C=*RNR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.47, 1.4, 1.85, 2.07, 2.21, 2.24, 2.27], 'cal/(mol*K)'), + H298=(-62.35, 'kcal/mol'), + S298=(-33.34, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCNH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + C-R + || +*********** +""" +) + +entry( + index = 64, + label = "C-*RO", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.71, 0.27, 0.89, 1.28, 1.69, 1.9, 2.14], 'cal/(mol*K)'), + H298=(-51.82, 'kcal/mol'), + S298=(-33.46, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCO single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C=O + | +*********** +""" +) + +entry( + index = 65, + label = "C=*RO-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.21, 2.72, 3.6, 4.09, 4.5, 4.63, 4.73], 'cal/(mol*K)'), + H298=(-44.71, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C--O + || | +*********** +""" +) + +entry( + index = 66, + label = "C=*ROR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.51, 0.59, 1.21, 1.58, 1.97, 2.17, 2.38], 'cal/(mol*K)'), + H298=(-69.06, 'kcal/mol'), + S298=(-33.81, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCOH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + C-R + || +*********** +""" +) + +entry( + index = 67, + label = "C*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 C u0 {1,[S,D,T,Q]} +""", + thermo=u'C-*R3', +) + +entry( + index = 68, + label = "N*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 N u0 {1,[S,D,T,Q]} +""", + thermo=u'N-*R2', +) + +entry( + index = 69, + label = "O*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 O u0 {1,[S,D,T,Q]} +""", + thermo=u'O-*R', +) + +entry( + index = 70, + label = "R*single_chemisorbed", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 R u0 {1,[S,D,T,Q]} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.09, 1.28, 2.17, 2.75, 3.43, 3.79, 4.16], 'cal/(mol*K)'), + H298=(-45.38, 'kcal/mol'), + S298=(-38.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ +) + +entry( + index = 71, + label = "C*C*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 C u0 +""", + thermo=u'C-*R2C-*R2', +) + +entry( + index = 72, + label = "C*N*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 N u0 +""", + thermo=u'C=*RN-*R', +) + +entry( + index = 73, + label = "C*O*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 O u0 +""", + thermo=u'C=*RO-*R', +) + +entry( + index = 74, + label = "N*N*", + group = +""" +1 X u0 +2 X u0 +3 N u0 +4 N u0 +""", + thermo=u'N-*RN-*R', +) + +entry( + index = 75, + label = "R*bidentate", + group = +""" +1 X u0 +2 X u0 +3 R u0 +4 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 3.14, 3.95, 4.38, 4.73, 4.84, 4,88], 'cal/(mol*K)'), + H298=(-37.29, 'kcal/mol'), + S298=(-44.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ +) + +entry( + index = 76, + label = "R*vdW", + group = +""" +1 X u0 +2 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.51, 2.1, 2.45, 2.68, 2.94, 3.07, 3.2], 'cal/(mol*K)'), + H298=(-7.79, 'kcal/mol'), + S298=(-20.48, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ +) + +entry( + index = 77, + label = "N*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,[S,D]} +2 X u0 p0 c0 {1,S} {4,[S,D]} +3 N u0 p1 c0 {1,[S,D]} {4,[S,D]} +4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} +""", + thermo=u'N=*O-*', + longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" +) + +entry( + index = 78, + label = "O*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=u'O-*O-*', + longDesc=u"""Is there really any way to do O*O* besides O-*O-* ?""" +) + +entry( + index = 79, + label = "N#*R", + group = +""" +1 X u0 {2,T} +2 N u0 {1,T} {3,[S,D]} +3 R u0 {2,[S,D]} +""", + thermo=u'N*' +) + +entry( + index = 80, + label = "(CR3)*", + group = +""" +1 X u0 +2 C u0 {3,D} {4,S} {5,S} +3 R u0 {2,D} +4 R u0 {2,S} +5 R u0 {2,S} +""", + thermo=u'(CR2NR)*', + longDesc=u"""Perhaps should be an average?""" +) + +entry( + index = 81, + label = "(CR2)*", + group = +""" +1 X u0 +2 C u0 {3,[S,D,T]} {4,[S,D,T]} +3 R u0 {2,[S,D,T]} +4 R u0 {2,[S,D,T]} +""", + thermo=u'(CRN)*' +) + +entry( + index = 82, + label = "(NR2CR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 Cs u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=u'(NR3)*', + longDesc=u"""Do we have data for this?""" +) + +entry( + index = 83, + label = "(NR2)*", + group = +""" +1 X u0 +2 N u0 {3,D} {4,S} +3 R u0 {2,D} +4 R u0 {2,S} +""", + thermo=u'(NRO)*', + longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" +) + +tree( +""" +L1: R* + L2: R*bidentate + L3: C*C* + L4: C-*C-* + L4: C=*RC=*R + L4: C-*R2C-*R2 + L4: C-*R2C=*R + L4: C-*RC=* + L3: C*N* + L4: C=*N-* + L4: C=*RN=* + L4: C=*RN-*R + L3: C*O* + L4: C=*RO-* + L3: N*N* + L4: N-*N-* + L4: N-*RN-*R + L3: N*O* + L4: N=*O-* + L3: O*O* + L4: O-*O-* + L2: R*single_chemisorbed + L3: C* + L4: Cq* + L4: C#*R + L5: C#*CR3 + L5: C#*NR2 + L5: C#*OR + L4: C=*R2 + L5: C=*RCR3 + L5: C=*RNR2 + L5: C=*ROR + L5: C=*CR2 + L5: C=*NR + L4: C-*R3 + L5: C-*R2CR3 + L5: C-*R2NR2 + L5: C-*R2OR + L5: C-*RCR2 + L5: C-*RNR + L5: C-*RO + L3: N* + L4: N#*R + L4: N=*R + L5: N=*CR3 + L5: N=*NR2 + L5: N=*OR + L4: N-*R2 + L5: N-*RCR3 + L5: N-*RNR2 + L5: N-*ROR + L5: N-*CR2 + L5: N-*NR + L3: O* + L4: O=* + L4: O-*R + L5: O-*CR3 + L5: O-*NR2 + L5: O-*OR + L2: R*vdW + L3: (CR4)* + L4: (CR3CR3)* + L4: (CR3NR2)* + L4: (CR3OR)* + L3: (CR3)* + L4: (CR2NR)* + L4: (CR2O)* + L3: (CR2)* + L4: (CRN)* + L3: (NR3)* + L4: (NR2CR3)* + L4: (NR2NR2)* + L4: (NR2OR)* + L3: (NR2)* + L4: (NRO)* + L4: (NRNR)* + L3: (OR2)* + L4: (OROR)* + +""" +) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index da78be6d81..22a9f2c665 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -48,6 +48,7 @@ from rmgpy.molecule import Molecule, Bond, Group import rmgpy.molecule from rmgpy.species import Species +import rmgpy.quantity from rmgpy.ml.estimator import MLEstimator #: This dictionary is used to add multiplicity to species label @@ -771,6 +772,9 @@ def __init__(self): } self.global_context = {} + # Catalyst properties + self.setDeltaAtomicAdsorptionEnergies() + def __reduce__(self): """ A helper function used when pickling a ThermoDatabase object. @@ -863,6 +867,7 @@ def loadGroups(self, path): 'other', 'longDistanceInteraction_cyclic', 'longDistanceInteraction_noncyclic', + 'adsorptionPt', ] self.groups = { category: ThermoGroups(label=category).load(os.path.join(path, category + '.py'), self.local_context, self.global_context) @@ -1119,6 +1124,14 @@ def getThermoData(self, species, trainingSet=None): logging.debug("Found thermo for {0} in {1}".format(species.label,thermo0[0].comment.lower())) assert len(thermo0) == 3, "thermo0 should be a tuple at this point: (thermoData, library, entry)" thermo0 = thermo0[0] + + if species.containsSurfaceSite(): + thermo0 = self.correctBindingEnergy(thermo0, species) + return thermo0 + + if species.containsSurfaceSite(): + thermo0 = self.getThermoDataForSurfaceSpecies(species) + thermo0 = self.correctBindingEnergy(thermo0, species) return thermo0 try: @@ -1249,7 +1262,187 @@ def getThermoData(self, species, trainingSet=None): # Return the resulting thermo parameters return thermo0 - + + def setDeltaAtomicAdsorptionEnergies(self, bindingEnergies=None): + """ + Sets and stores the change in atomic binding energy between + the desired and the Pt(111) default. + + This depends on the two metal surfaces: the reference one used in + the database of adsorption energies, and the desired surface. + + If bindingEnergies are not provided, resets the values to those + of the Pt(111) default. + + Args: + bindingEnergies (dict, optional): the desired binding energies with + elements as keys and binding energy/unit tuples as values + + Returns: + None, stores result in self.deltaAtomicAdsorptionEnergy + """ + referenceBindingEnergies = { + 'C': rmgpy.quantity.Energy(-6.750, 'eV/molecule'), + 'H': rmgpy.quantity.Energy(-2.479, 'eV/molecule'), + 'O': rmgpy.quantity.Energy(-3.586, 'eV/molecule'), + 'N': rmgpy.quantity.Energy(-4.352, 'eV/molecule'), + } + + # Use Pt(111) reference if no binding energies are provided + if bindingEnergies is None: + bindingEnergies = referenceBindingEnergies + + self.deltaAtomicAdsorptionEnergy = { + 'C': rmgpy.quantity.Energy(0.0, 'eV/molecule'), + 'H': rmgpy.quantity.Energy(0.0, 'eV/molecule'), + 'O': rmgpy.quantity.Energy(0.0, 'eV/molecule'), + 'N': rmgpy.quantity.Energy(0.0, 'eV/molecule'), + } + + for element, deltaEnergy in self.deltaAtomicAdsorptionEnergy.iteritems(): + deltaEnergy.value_si = bindingEnergies[element].value_si - referenceBindingEnergies[element].value_si + + def correctBindingEnergy(self, thermo, species): + """ + Changes the provided thermo, by applying a linear scaling relation + to correct the adsorption energy. + + :param thermo: starting thermo data + :param species: the species (which is an adsorbate) + :return: corrected thermo + """ + molecule = species.molecule[0] + # only want/need to do one resonance structure + surfaceSites = [] + for atom in molecule.atoms: + if atom.isSurfaceSite(): + surfaceSites.append(atom) + normalizedBonds = {'C':0., 'O':0., 'N':0., 'H':0.} + maxBondOrder = {'C':4., 'O':2., 'N':3., 'H':1.} + for site in surfaceSites: + numbonds = len(site.bonds) + if numbonds == 0: + #vanDerWaals + pass + else: + assert len(site.bonds) == 1, "Each surface site can only be bonded to 1 atom" + bondedAtom = site.bonds.keys()[0] + bond = site.bonds[bondedAtom] + if bond.isSingle(): + bondOrder = 1. + elif bond.isDouble(): + bondOrder = 2. + elif bond.isTriple(): + bondOrder = 3. + elif bond.isQuadruple(): + bondOrder = 4. + else: + raise NotImplementedError("Unsupported bond order {0} for binding energy correction.".format(bond.order)) + + normalizedBonds[bondedAtom.symbol] += bondOrder / maxBondOrder[bondedAtom.symbol] + + if not isinstance(thermo, ThermoData): + thermo = thermo.toThermoData() + findCp0andCpInf(species, thermo) + + ## now edit the adsorptionThermo using LSR + for element in 'CHON': + changeInBindingEnergy = self.deltaAtomicAdsorptionEnergy[element].value_si * normalizedBonds[element] + thermo.H298.value_si += changeInBindingEnergy + thermo.comment += " Binding energy corrected by LSR." + return thermo + + def getThermoDataForSurfaceSpecies(self, species): + """ + Get the thermo data for an adsorbed species, + by desorbing it, finding the thermo of the gas-phase + species, then adding an adsorption correction that + is found from the groups/adsorption tree. + Does not apply linear scaling relationship. + + Returns a :class:`ThermoData` object, with no Cp0 or CpInf + """ + + if species.isSurfaceSite(): + raise DatabaseError("Can't estimate thermo of vacant site. Should be in library (and should be 0).") + + logging.debug(("Trying to generate thermo for surface species" + " with these {} resonance isomer(s):").format(len(species.molecule))) + molecule = species.molecule[0] + # only want/need to do one resonance structure, + # because will need to regenerate others in gas phase + dummyMolecule = molecule.copy(deep=True) + sitesToRemove = [] + for atom in dummyMolecule.atoms: + if atom.isSurfaceSite(): + sitesToRemove.append(atom) + for site in sitesToRemove: + numbonds = len(site.bonds) + if numbonds == 0: + #vanDerWaals + pass + else: + assert len(site.bonds) == 1, "Each surface site can only be bonded to 1 atom" + bondedAtom = site.bonds.keys()[0] + bond = site.bonds[bondedAtom] + dummyMolecule.removeBond(bond) + if bond.isSingle(): + bondedAtom.incrementRadical() + elif bond.isDouble(): + bondedAtom.incrementRadical() + bondedAtom.incrementRadical() + elif bond.isTriple(): + bondedAtom.incrementRadical() + bondedAtom.incrementLonePairs() + elif bond.isQuadruple(): + bondedAtom.incrementRadical() + bondedAtom.incrementRadical() + bondedAtom.incrementLonePairs() + else: + raise NotImplementedError("Can't remove surface bond of type {}".format(bond.order)) + + dummyMolecule.removeAtom(site) + dummyMolecule.update() + + logging.debug("Before removing from surface:\n" + molecule.toAdjacencyList()) + logging.debug("After removing from surface:\n" + dummyMolecule.toAdjacencyList()) + + dummySpecies = Species() + dummySpecies.molecule.append(dummyMolecule) + dummySpecies.generate_resonance_structures() + thermo = self.getThermoData(dummySpecies) + + thermo.comment = "Gas phase thermo from {0}. Adsorption correction:".format(thermo.comment) + logging.debug("Using thermo from gas phase for species {}\n".format(species.label) + repr(thermo)) + + if not isinstance(thermo, ThermoData): + thermo = thermo.toThermoData() + findCp0andCpInf(species, thermo) + + ## Get the adsorption energy + # Create the ThermoData object + adsorptionThermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],"K"), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],"J/(mol*K)"), + H298 = (0.0,"kJ/mol"), + S298 = (0.0,"J/(mol*K)"), + ) + try: + self.__addGroupThermoData(adsorptionThermo, self.groups['adsorptionPt'], molecule, {}) + except KeyError: + logging.error("Couldn't find in adsorption thermo database:") + logging.error(molecule) + logging.error(molecule.toAdjacencyList()) + raise + + # (groupAdditivity=True means it appends the comments) + addThermoData(thermo, adsorptionThermo, groupAdditivity=True) + + if thermo.label: + thermo.label += 'X' + + findCp0andCpInf(species, thermo) + return thermo def getThermoDataFromLibraries(self, species, trainingSet=None): """ @@ -1324,18 +1517,33 @@ def getAllThermoData(self, species): assert len(data) == 3, "thermoData should be a tuple at this point" data[0].comment += label thermoDataList.append(data) + # Last entry is always the estimate from group additivity # Make it a tuple - try: - data = (self.getThermoDataFromGroups(species), None, None) - except DatabaseError: - # We don't have a GAV estimate, e.g. unsupported element + # Distinguish surface species, as orignial getThermoDataFromGroups does + # not work for surface sites or surface species + if species.isSurfaceSite(): + # Cannot estimate thermo of vacant site. Thermo stores in library pass + elif species.containsSurfaceSite(): + try: + # Estimate thermo of surface species based on modfied GA method + data = (self.getThermoDataForSurfaceSpecies(species), None, None) + except DatabaseError: + # We don't have a GAV estimate, e.g. unsupported element + pass + else: + thermoDataList.append(data) else: - # update group activity for symmetry - data[0].S298.value_si -= constants.R * math.log(species.getSymmetryNumber()) - thermoDataList.append(data) - + try: + data = (self.getThermoDataFromGroups(species), None, None) + except DatabaseError: + # We don't have a GAV estimate, e.g. unsupported element + pass + else: + # update group activity for symmetry + data[0].S298.value_si -= constants.R * math.log(species.getSymmetryNumber()) + thermoDataList.append(data) # Return all of the resulting thermo parameters return thermoDataList @@ -1998,7 +2206,7 @@ def __addGroupThermoData(self, thermoData, database, molecule, atom): """ node0 = database.descendTree(molecule, atom, None) if node0 is None: - raise KeyError('Node not found in database.') + raise KeyError('Node not found in thermo database for atom {0} in molecule {1}.'.format(atom, molecule)) # It's possible (and allowed) that items in the tree may not be in the # library, in which case we need to fall up the tree until we find an diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index b90b28ec96..682cfd565e 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/data/transport.py b/rmgpy/data/transport.py index f30790a3de..a2bb7c62e5 100644 --- a/rmgpy/data/transport.py +++ b/rmgpy/data/transport.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -332,7 +332,10 @@ def getTransportProperties(self, species): in order, returning the first match found, before falling back to estimation via group additivity. """ - transport = None + transport = (None, None, None) + + if species.containsSurfaceSite(): + return transport for label in self.libraryOrder: transport = self.getTransportPropertiesFromLibrary(species, self.libraries[label]) diff --git a/rmgpy/data/transportTest.py b/rmgpy/data/transportTest.py index 6846d2b371..663c5f9ac3 100644 --- a/rmgpy/data/transportTest.py +++ b/rmgpy/data/transportTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/display.py b/rmgpy/display.py index 6df7a2f960..f496e03711 100644 --- a/rmgpy/display.py +++ b/rmgpy/display.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/exceptions.py b/rmgpy/exceptions.py index 32b8239007..420a85a186 100644 --- a/rmgpy/exceptions.py +++ b/rmgpy/exceptions.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/__init__.py b/rmgpy/kinetics/__init__.py index 507d8e8147..6a6c962e3a 100644 --- a/rmgpy/kinetics/__init__.py +++ b/rmgpy/kinetics/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -35,3 +35,5 @@ from .falloff import ThirdBody, Lindemann, Troe from .kineticsdata import KineticsData, PDepKineticsData from .tunneling import Wigner, Eckart +from .surface import SurfaceArrhenius, SurfaceArrheniusBEP, \ + StickingCoefficient, StickingCoefficientBEP diff --git a/rmgpy/kinetics/arrhenius.pxd b/rmgpy/kinetics/arrhenius.pxd index 3bd0b90cc6..86eed249ff 100644 --- a/rmgpy/kinetics/arrhenius.pxd +++ b/rmgpy/kinetics/arrhenius.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -69,7 +69,24 @@ cdef class ArrheniusEP(KineticsModel): cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2 cpdef changeRate(self, double factor) +################################################################################ + +cdef class ArrheniusBM(KineticsModel): + + cdef public ScalarQuantity _A + cdef public ScalarQuantity _n + cdef public ScalarQuantity _w0 + cdef public ScalarQuantity _E0 + cpdef double getRateCoefficient(self, double T, double dHrxn=?) except -1 + + cpdef double getActivationEnergy(self, double dHrxn) except -1 + + cpdef Arrhenius toArrhenius(self, double dHrxn) + + cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2 + + cpdef changeRate(self, double factor) ################################################################################ cdef class PDepArrhenius(PDepKineticsModel): diff --git a/rmgpy/kinetics/arrhenius.pyx b/rmgpy/kinetics/arrhenius.pyx index e2f09372d6..0e2b5f0d88 100644 --- a/rmgpy/kinetics/arrhenius.pyx +++ b/rmgpy/kinetics/arrhenius.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -28,11 +28,14 @@ ############################################################################### import numpy +np = numpy from libc.math cimport exp, log, sqrt, log10 +from scipy.optimize import curve_fit cimport rmgpy.constants as constants import rmgpy.quantity as quantity from rmgpy.exceptions import KineticsError +from rmgpy.kinetics.uncertainies import rank_accuracy_map ################################################################################ cdef class Arrhenius(KineticsModel): @@ -53,16 +56,16 @@ cdef class Arrhenius(KineticsModel): `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined `comment` Information about the model (e.g. its source) =============== ============================================================= - + """ - + def __init__(self, A=None, n=0.0, Ea=None, T0=(1.0,"K"), Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): KineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) self.A = A self.n = n self.Ea = Ea self.T0 = T0 - + def __repr__(self): """ Return a string representation that can be used to reconstruct the @@ -113,8 +116,8 @@ cdef class Arrhenius(KineticsModel): cpdef double getRateCoefficient(self, double T, double P=0.0) except -1: """ - Return the rate coefficient in the appropriate combination of m^3, - mol, and s at temperature `T` in K. + Return the rate coefficient in the appropriate combination of m^3, + mol, and s at temperature `T` in K. """ cdef double A, n, Ea, T0 A = self._A.value_si @@ -125,7 +128,7 @@ cdef class Arrhenius(KineticsModel): cpdef changeT0(self, double T0): """ - Changes the reference temperature used in the exponent to `T0` in K, + Changes the reference temperature used in the exponent to `T0` in K, and adjusts the preexponential factor accordingly. """ self._A.value_si /= (self._T0.value_si / T0)**self._n.value_si @@ -134,9 +137,9 @@ cdef class Arrhenius(KineticsModel): cpdef fitToData(self, numpy.ndarray Tlist, numpy.ndarray klist, str kunits, double T0=1, numpy.ndarray weights=None, bint threeParams=True): """ Fit the Arrhenius parameters to a set of rate coefficient data `klist` - in units of `kunits` corresponding to a set of temperatures `Tlist` in - K. A linear least-squares fit is used, which guarantees that the - resulting parameters provide the best possible approximation to the + in units of `kunits` corresponding to a set of temperatures `Tlist` in + K. A linear least-squares fit is used, which guarantees that the + resulting parameters provide the best possible approximation to the data. """ import numpy.linalg @@ -160,16 +163,16 @@ cdef class Arrhenius(KineticsModel): A[n,:] *= weights[n] b[n] *= weights[n] x, residues, rank, s = numpy.linalg.lstsq(A,b) - + # Determine covarianace matrix to obtain parameter uncertainties count = klist.size cov = residues[0] / (count - 3) * numpy.linalg.inv(numpy.dot(A.T, A)) t = scipy.stats.t.ppf(0.975, count - 3) - + if not threeParams: x = numpy.array([x[0], 0, x[1]]) cov = numpy.array([[cov[0,0], 0, cov[0,1]], [0,0,0], [cov[1,0], 0, cov[1,1]]]) - + self.A = (exp(x[0]),kunits) self.n = x[1] self.Ea = (x[2] * 0.001,"kJ/mol") @@ -182,7 +185,7 @@ cdef class Arrhenius(KineticsModel): sqrt(cov[1,1]), sqrt(cov[2,2]) * 0.001, ) - + return self cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2: @@ -198,19 +201,19 @@ cdef class Arrhenius(KineticsModel): if (not self.A.equals(otherKinetics.A) or not self.n.equals(otherKinetics.n) or not self.Ea.equals(otherKinetics.Ea) or not self.T0.equals(otherKinetics.T0)): return False - + return True - + cpdef changeRate(self, double factor): """ Changes A factor in Arrhenius expression by multiplying it by a ``factor``. """ self._A.value_si *= factor - + def toCanteraKinetics(self): """ - Converts the Arrhenius object to a cantera Arrhenius object + Converts the Arrhenius object to a cantera Arrhenius object Arrhenius(A,b,E) where A is in units of m^3/kmol/s, b is dimensionless, and E is in J/kmol """ @@ -218,12 +221,12 @@ cdef class Arrhenius(KineticsModel): import cantera as ct rateUnitsDimensionality = {'1/s':0, - 's^-1':0, + 's^-1':0, 'm^3/(mol*s)':1, 'm^6/(mol^2*s)':2, 'cm^3/(mol*s)':1, 'cm^6/(mol^2*s)':2, - 'm^3/(molecule*s)': 1, + 'm^3/(molecule*s)': 1, 'm^6/(molecule^2*s)': 2, 'cm^3/(molecule*s)': 1, 'cm^6/(molecule^2*s)': 2, @@ -238,7 +241,7 @@ cdef class Arrhenius(KineticsModel): A *= 1000**rateUnitsDimensionality[self._A.units] except KeyError: raise Exception('Arrhenius A-factor units {0} not found among accepted units for converting to Cantera Arrhenius object.'.format(self._A.units)) - + b = self._n.value_si E = self._Ea.value_si*1000 # convert from J/mol to J/kmol return ct.Arrhenius(A,b,E) @@ -258,7 +261,7 @@ cdef class Arrhenius(KineticsModel): """ Converts an Arrhenius object to ArrheniusEP - If setting alpha, you need to also input dHrxn, which must be given + If setting alpha, you need to also input dHrxn, which must be given in J/mol (and vise versa). """ @@ -297,16 +300,16 @@ cdef class ArrheniusEP(KineticsModel): `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined `comment` Information about the model (e.g. its source) =============== ============================================================= - + """ - + def __init__(self, A=None, n=0.0, alpha=0.0, E0=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): KineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) self.A = A self.n = n self.alpha = alpha self.E0 = E0 - + def __repr__(self): """ Return a string representation that can be used to reconstruct the @@ -357,11 +360,11 @@ cdef class ArrheniusEP(KineticsModel): cpdef double getRateCoefficient(self, double T, double dHrxn=0.0) except -1: """ - Return the rate coefficient in the appropriate combination of m^3, + Return the rate coefficient in the appropriate combination of m^3, mol, and s at temperature `T` in K and enthalpy of reaction `dHrxn` - in J/mol. + in J/mol. """ - cdef double A, n, Ea + cdef double A, n, Ea Ea = self.getActivationEnergy(dHrxn) A = self._A.value_si n = self._n.value_si @@ -380,7 +383,7 @@ cdef class ArrheniusEP(KineticsModel): elif dHrxn > 0.0 and Ea < dHrxn: Ea = dHrxn return Ea - + cpdef Arrhenius toArrhenius(self, double dHrxn): """ Return an :class:`Arrhenius` instance of the kinetics model using the @@ -411,9 +414,9 @@ cdef class ArrheniusEP(KineticsModel): if (not self.A.equals(otherKinetics.A) or not self.n.equals(otherKinetics.n) or not self.alpha.equals(otherKinetics.alpha) or not self.E0.equals(otherKinetics.E0)): return False - + return True - + cpdef changeRate(self, double factor): """ Changes A factor by multiplying it by a ``factor``. @@ -429,6 +432,227 @@ cdef class ArrheniusEP(KineticsModel): ################################################################################ +cdef class ArrheniusBM(KineticsModel): + """ + A kinetics model based on the (modified) Arrhenius equation, using the + Blowers-Masel equation to determine the activation energy. + Based on Blowers and Masel's 2000 paper Engineering Approximations for Activation + Energies in Hydrogen Transfer Reactions. + The attributes are: + + =============== ============================================================= + Attribute Description + =============== ============================================================= + `A` The preexponential factor + `n` The temperature exponent + `w0` The average of the bond dissociation energies of the bond formed and the bond broken + `E0` The activation energy for a thermoneutral reaction + `Tmin` The minimum temperature at which the model is valid, or zero if unknown or undefined + `Tmax` The maximum temperature at which the model is valid, or zero if unknown or undefined + `Pmin` The minimum pressure at which the model is valid, or zero if unknown or undefined + `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined + `comment` Information about the model (e.g. its source) + =============== ============================================================= + + """ + + def __init__(self, A=None, n=0.0, w0=(0.0,'J/mol'), E0=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): + KineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) + self.A = A + self.n = n + self.w0 = w0 + self.E0 = E0 + + def __repr__(self): + """ + Return a string representation that can be used to reconstruct the + ArrheniusBM object. + """ + string = 'ArrheniusBM(A={0!r}, n={1!r}, w0={2!r}, E0={3!r}'.format(self.A, self.n, self.w0, self.E0) + if self.Tmin is not None: string += ', Tmin={0!r}'.format(self.Tmin) + if self.Tmax is not None: string += ', Tmax={0!r}'.format(self.Tmax) + if self.Pmin is not None: string += ', Pmin={0!r}'.format(self.Pmin) + if self.Pmax is not None: string += ', Pmax={0!r}'.format(self.Pmax) + if self.comment != '': string += ', comment="""{0}"""'.format(self.comment) + string += ')' + return string + + def __reduce__(self): + """ + A helper function used when pickling an ArrheniusEP object. + """ + return (ArrheniusBM, (self.A, self.n, self.w0, self.E0, self.Tmin, self.Tmax, self.Pmin, self.Pmax, self.comment)) + + property A: + """The preexponential factor.""" + def __get__(self): + return self._A + def __set__(self, value): + self._A = quantity.RateCoefficient(value) + + property n: + """The temperature exponent.""" + def __get__(self): + return self._n + def __set__(self, value): + self._n = quantity.Dimensionless(value) + + property w0: + """The average of the bond dissociation energies of the bond formed and the bond broken.""" + def __get__(self): + return self._w0 + def __set__(self, value): + self._w0 = quantity.Energy(value) + + property E0: + """The activation energy for a thermoneutral reaction.""" + def __get__(self): + return self._E0 + def __set__(self, value): + self._E0 = quantity.Energy(value) + + cpdef double getRateCoefficient(self, double T, double dHrxn=0.0) except -1: + """ + Return the rate coefficient in the appropriate combination of m^3, + mol, and s at temperature `T` in K and enthalpy of reaction `dHrxn` + in J/mol. + """ + cdef double A, n, Ea + Ea = self.getActivationEnergy(dHrxn) + A = self._A.value_si + n = self._n.value_si + return A * T**n * exp(-Ea / (constants.R * T)) + + cpdef double getActivationEnergy(self, double dHrxn) except -1: + """ + Return the activation energy in J/mol corresponding to the given + enthalpy of reaction `dHrxn` in J/mol. + """ + cdef double w0,E0 + E0 = self._E0.value_si + if dHrxn < -4*self._E0.value_si: + return 0.0 + elif dHrxn > 4*self._E0.value_si: + return dHrxn + else: + w0 = self._w0.value_si + Vp = 2*w0*(2*w0+2*E0)/(2*w0-2*E0) + return (w0+dHrxn/2.0)*(Vp-2*w0+dHrxn)**2/(Vp**2-(2*w0)**2+dHrxn**2) + + cpdef Arrhenius toArrhenius(self, double dHrxn): + """ + Return an :class:`Arrhenius` instance of the kinetics model using the + given enthalpy of reaction `dHrxn` to determine the activation energy. + """ + return Arrhenius( + A = self.A, + n = self.n, + Ea = (self.getActivationEnergy(dHrxn)*0.001,"kJ/mol"), + T0 = (1,"K"), + Tmin = self.Tmin, + Tmax = self.Tmax, + comment = self.comment, + ) + + def fitToReactions(self,rxns,w0=None,family=None,Ts=None): + """ + Fit an ArrheniusBM model to a list of reactions at the given temperatures, + w0 must be either given or estimated using the family object + """ + assert w0 is not None or family is not None, 'either w0 or family must be specified' + + if Ts is None: + Ts = [300.0,500.0,600.0,700.0,800.0,900.0,1000.0,1100.0,1200.0,1500.0] + if w0 is None: + #estimate w0 + w0s = family.getw0s(rxns) + w0 = sum(w0s)/len(w0s) + + #define optimization function + def kfcn(xs,lnA,n,E0): + out = [] + for x in xs: + T = x[0] + dHrxn = x[1] + if dHrxn < -4*E0: + Ea = 0.0 + elif dHrxn > 4*E0: + Ea = dHrxn + else: + Vp = 2*w0*(2*w0+2*E0)/(2*w0-2*E0) + Ea = (w0+dHrxn/2.0)*(Vp-2*w0+dHrxn)**2/(Vp**2-(2*w0)**2+dHrxn**2) + + out.append(lnA+np.log(T**n*np.exp(-Ea/(8.314*T)))) + return out + + #get (T,dHrxn(T)) -> (Ln(k) mappings + xdata = [] + ydata = [] + sigmas = [] + for rxn in rxns: + s = rank_accuracy_map[rxn.rank].value_si/2.0 #approximately correct the overall uncertainties to std deviations + for T in Ts: + xdata.append([T,rxn.getEnthalpyOfReaction(T)]) + ydata.append(np.log(rxn.getRateCoefficient(T))) + + sigmas.append(s/(8.314*T)) + + xdata = np.array(xdata) + ydata = np.array(ydata) + + #fit parmeters + + params = curve_fit(kfcn,xdata,ydata,sigma=sigmas,p0=[1.0,1.0,w0/10.0]) + + lnA,n,E0 = params[0].tolist() + A = np.exp(lnA) + + #fill in parameters + if len(rxns[0].reactants) == 1: + self.A = (A,'s^-1') + elif len(rxns[0].reactants) == 2: + self.A = (A,'m^3/(mol*s)') + + self.n = n + self.w0 = (w0,'J/mol') + self.E0 = (E0,'J/mol') + self.Tmin = (numpy.min(Ts),"K") + self.Tmax = (numpy.max(Ts),"K") + self.comment = 'Fitted to {0} reactions at temperatures: {1}'.format(len(rxns),Ts) + + return self + + cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2: + """ + Returns ``True`` if kinetics matches that of another kinetics model. Must match temperature + and pressure range of kinetics model, as well as parameters: A, n, Ea, T0. (Shouldn't have pressure + range if it's Arrhenius.) Otherwise returns ``False``. + """ + if not isinstance(otherKinetics,ArrheniusBM): + return False + if not KineticsModel.isIdenticalTo(self, otherKinetics): + return False + if (not self.A.equals(otherKinetics.A) or not self.n.equals(otherKinetics.n) + or not self.w0.equals(otherKinetics.w0) or not self.E0.equals(otherKinetics.E0)): + return False + + return True + + cpdef changeRate(self, double factor): + """ + Changes A factor by multiplying it by a ``factor``. + """ + self._A.value_si *= factor + + def setCanteraKinetics(self, ctReaction, speciesList): + """ + Sets a cantera ElementaryReaction() object with the modified Arrhenius object + converted to an Arrhenius form. + """ + raise NotImplementedError('setCanteraKinetics() is not implemented for ArrheniusBM class kinetics.') + +################################################################################ + cdef class PDepArrhenius(PDepKineticsModel): """ A kinetic model of a phenomenological rate coefficient :math:`k(T,P)` where @@ -448,7 +672,7 @@ cdef class PDepArrhenius(PDepKineticsModel): `order` The reaction order (1 = first, 2 = second, etc.) `comment` Information about the model (e.g. its source) =============== ============================================================ - + """ def __init__(self, pressures=None, arrhenius=None, highPlimit=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): @@ -476,7 +700,7 @@ cdef class PDepArrhenius(PDepKineticsModel): A helper function used when pickling a PDepArrhenius object. """ return (PDepArrhenius, (self.pressures, self.arrhenius, self.highPlimit, self.Tmin, self.Tmax, self.Pmin, self.Pmax, self.comment)) - + property pressures: """The list of pressures.""" def __get__(self): @@ -491,9 +715,9 @@ cdef class PDepArrhenius(PDepKineticsModel): """ cdef numpy.ndarray[numpy.float64_t,ndim=1] pressures cdef int i, ilow, ihigh - + pressures = self._pressures.value_si - + ilow = 0; ihigh = -1 for i in range(pressures.shape[0]): if pressures[i] <= P: @@ -501,19 +725,19 @@ cdef class PDepArrhenius(PDepKineticsModel): if pressures[i] >= P and ihigh == -1: ihigh = i return pressures[ilow], pressures[ihigh], self.arrhenius[ilow], self.arrhenius[ihigh] - + cpdef double getRateCoefficient(self, double T, double P=0) except -1: """ - Return the rate coefficient in the appropriate combination of m^3, + Return the rate coefficient in the appropriate combination of m^3, mol, and s at temperature `T` in K and pressure `P` in Pa. """ cdef double Plow, Phigh, klow, khigh, k cdef KineticsModel alow, ahigh cdef int j - + if P == 0: raise ValueError('No pressure specified to pressure-dependent PDepArrhenius.getRateCoefficient().') - + k = 0.0 Plow, Phigh, alow, ahigh = self.getAdjacentExpressions(P) if Plow == Phigh: @@ -524,12 +748,12 @@ cdef class PDepArrhenius(PDepKineticsModel): if klow == khigh == 0.0: return 0.0 k = klow * 10**(log10(P/Plow)/log10(Phigh/Plow)*log10(khigh/klow)) return k - + cpdef fitToData(self, numpy.ndarray Tlist, numpy.ndarray Plist, numpy.ndarray K, str kunits, double T0=1): """ Fit the pressure-dependent Arrhenius model to a matrix of rate - coefficient data `K` with units of `kunits` corresponding to a set of - temperatures `Tlist` in K and pressures `Plist` in Pa. An Arrhenius + coefficient data `K` with units of `kunits` corresponding to a set of + temperatures `Tlist` in K and pressures `Plist` in Pa. An Arrhenius model is fit cpdef changeRate(self, double factor)at each pressure. """ cdef int i @@ -559,9 +783,9 @@ cdef class PDepArrhenius(PDepKineticsModel): return False if self.highPlimit and not self.highPlimit.equals(otherKinetics.highPlimit): return False - + return True - + cpdef changeRate(self, double factor): """ Changes kinetics rate by a multiple ``factor``. @@ -584,7 +808,7 @@ cdef class PDepArrhenius(PDepKineticsModel): ctArrhenius = [arr.toCanteraKinetics() for arr in self.arrhenius] ctReaction.rates = zip(pressures, ctArrhenius) - + ################################################################################ cdef class MultiArrhenius(KineticsModel): @@ -602,13 +826,13 @@ cdef class MultiArrhenius(KineticsModel): `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined `comment` Information about the model (e.g. its source) =============== ============================================================= - + """ - + def __init__(self, arrhenius=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): KineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) self.arrhenius = arrhenius - + def __repr__(self): """ Return a string representation that can be used to reconstruct the @@ -631,8 +855,8 @@ cdef class MultiArrhenius(KineticsModel): cpdef double getRateCoefficient(self, double T, double P=0.0) except -1: """ - Return the rate coefficient in the appropriate combination of m^3, - mol, and s at temperature `T` in K. + Return the rate coefficient in the appropriate combination of m^3, + mol, and s at temperature `T` in K. """ cdef double k cdef Arrhenius arrh @@ -653,23 +877,23 @@ cdef class MultiArrhenius(KineticsModel): return False if len(self.arrhenius) != len(otherKinetics.arrhenius): return False - + for index in range(len(self.arrhenius)): if not self.arrhenius[index].isIdenticalTo(otherKinetics.arrhenius[index]): return False - + return True - + cpdef Arrhenius toArrhenius(self, double Tmin=-1, double Tmax=-1 ): """ - Return an :class:`Arrhenius` instance of the kinetics model + Return an :class:`Arrhenius` instance of the kinetics model Fit the Arrhenius parameters to a set of rate coefficient data generated from the MultiArrhenius kinetics, over the temperature range Tmin to Tmax, in Kelvin. If Tmin or Tmax are unspecified (or -1) then the MultiArrhenius's Tmin and Tmax are used. - A linear least-squares fit is used, which guarantees that the - resulting parameters provide the best possible approximation to the + A linear least-squares fit is used, which guarantees that the + resulting parameters provide the best possible approximation to the data. """ cdef Arrhenius arrh @@ -683,7 +907,7 @@ cdef class MultiArrhenius(KineticsModel): arrh = Arrhenius().fitToData(Tlist, klist, kunits) arrh.comment = "Fitted to Multiple Arrhenius kinetics over range {Tmin}-{Tmax} K. {comment}".format(Tmin=Tmin, Tmax=Tmax, comment=self.comment) return arrh - + cpdef changeRate(self, double factor): """ Change kinetics rate by a multiple ``factor``. @@ -701,8 +925,8 @@ cdef class MultiArrhenius(KineticsModel): for i, arr in enumerate(self.arrhenius): arr.setCanteraKinetics(ctReaction[i], speciesList) - - + + ################################################################################ cdef class MultiPDepArrhenius(PDepKineticsModel): @@ -721,13 +945,13 @@ cdef class MultiPDepArrhenius(PDepKineticsModel): `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined `comment` Information about the model (e.g. its source) =============== ============================================================= - + """ - + def __init__(self, arrhenius=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): PDepKineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) self.arrhenius = arrhenius - + def __repr__(self): """ Return a string representation that can be used to reconstruct the @@ -750,7 +974,7 @@ cdef class MultiPDepArrhenius(PDepKineticsModel): cpdef double getRateCoefficient(self, double T, double P=0.0) except -1: """ - Return the rate coefficient in the appropriate combination of m^3, + Return the rate coefficient in the appropriate combination of m^3, mol, and s at temperature `T` in K and pressure `P` in Pa. """ cdef double k, klow, khigh, Plow, Phigh @@ -758,14 +982,14 @@ cdef class MultiPDepArrhenius(PDepKineticsModel): cdef KineticsModel arrh_low, arrh_high cdef numpy.ndarray Plist1, Plist2 cdef int i - + if P == 0: raise ValueError('No pressure specified to pressure-dependent MultiPDepArrhenius.getRateCoefficient().') - + k = 0 for arrh in self.arrhenius: k += arrh.getRateCoefficient(T,P) - + return k cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2: @@ -780,13 +1004,13 @@ cdef class MultiPDepArrhenius(PDepKineticsModel): return False if len(self.arrhenius) != len(otherKinetics.arrhenius): return False - + for index in range(len(self.arrhenius)): if not self.arrhenius[index].isIdenticalTo(otherKinetics.arrhenius[index]): return False - + return True - + cpdef changeRate(self, double factor): """ Change kinetic rate by a multiple ``factor``. diff --git a/rmgpy/kinetics/arrheniusTest.py b/rmgpy/kinetics/arrheniusTest.py index 6fe1cd5732..4aeba48f7c 100644 --- a/rmgpy/kinetics/arrheniusTest.py +++ b/rmgpy/kinetics/arrheniusTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshev.pxd b/rmgpy/kinetics/chebyshev.pxd index e3de112b20..9a168cd0d0 100644 --- a/rmgpy/kinetics/chebyshev.pxd +++ b/rmgpy/kinetics/chebyshev.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshev.pyx b/rmgpy/kinetics/chebyshev.pyx index 7e598eb7f2..3775f9bb23 100644 --- a/rmgpy/kinetics/chebyshev.pyx +++ b/rmgpy/kinetics/chebyshev.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/chebyshevTest.py b/rmgpy/kinetics/chebyshevTest.py index 00447a9d87..abb39227ad 100644 --- a/rmgpy/kinetics/chebyshevTest.py +++ b/rmgpy/kinetics/chebyshevTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/diffusionLimited.py b/rmgpy/kinetics/diffusionLimited.py index 84647a31d4..8821a60c89 100644 --- a/rmgpy/kinetics/diffusionLimited.py +++ b/rmgpy/kinetics/diffusionLimited.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/diffusionLimitedTest.py b/rmgpy/kinetics/diffusionLimitedTest.py index e49f2b4b32..15e6ee993a 100644 --- a/rmgpy/kinetics/diffusionLimitedTest.py +++ b/rmgpy/kinetics/diffusionLimitedTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloff.pxd b/rmgpy/kinetics/falloff.pxd index 1c73649d75..4b42360998 100644 --- a/rmgpy/kinetics/falloff.pxd +++ b/rmgpy/kinetics/falloff.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloff.pyx b/rmgpy/kinetics/falloff.pyx index 10ad08cfe9..c015bce12f 100644 --- a/rmgpy/kinetics/falloff.pyx +++ b/rmgpy/kinetics/falloff.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/falloffTest.py b/rmgpy/kinetics/falloffTest.py index e3f19fe93c..dfb9fbc2c8 100644 --- a/rmgpy/kinetics/falloffTest.py +++ b/rmgpy/kinetics/falloffTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdata.pxd b/rmgpy/kinetics/kineticsdata.pxd index ce745232ba..067a74167e 100644 --- a/rmgpy/kinetics/kineticsdata.pxd +++ b/rmgpy/kinetics/kineticsdata.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdata.pyx b/rmgpy/kinetics/kineticsdata.pyx index d0eeeb0ad1..06103cf3d3 100644 --- a/rmgpy/kinetics/kineticsdata.pyx +++ b/rmgpy/kinetics/kineticsdata.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/kineticsdataTest.py b/rmgpy/kinetics/kineticsdataTest.py index da7445df77..b30427cc44 100644 --- a/rmgpy/kinetics/kineticsdataTest.py +++ b/rmgpy/kinetics/kineticsdataTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/model.pxd b/rmgpy/kinetics/model.pxd index 9901c3fef5..08fccf45e5 100644 --- a/rmgpy/kinetics/model.pxd +++ b/rmgpy/kinetics/model.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/model.pyx b/rmgpy/kinetics/model.pyx index ddd099f6d5..5b6d99b04b 100644 --- a/rmgpy/kinetics/model.pyx +++ b/rmgpy/kinetics/model.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/modelTest.py b/rmgpy/kinetics/modelTest.py index 515a3537f3..064de05bab 100644 --- a/rmgpy/kinetics/modelTest.py +++ b/rmgpy/kinetics/modelTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/surface.pxd b/rmgpy/kinetics/surface.pxd new file mode 100644 index 0000000000..c9ba68cd81 --- /dev/null +++ b/rmgpy/kinetics/surface.pxd @@ -0,0 +1,72 @@ +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +cimport numpy + +from rmgpy.kinetics.model cimport KineticsModel +from rmgpy.kinetics.arrhenius cimport Arrhenius, ArrheniusEP +from rmgpy.quantity cimport ScalarQuantity, ArrayQuantity + +################################################################################ + +cdef class StickingCoefficient(KineticsModel): + + cdef public ScalarQuantity _A + cdef public ScalarQuantity _n + cdef public ScalarQuantity _Ea + cdef public ScalarQuantity _T0 + + cpdef double getStickingCoefficient(self, double T) except -1 + + cpdef changeT0(self, double T0) + + cpdef fitToData(self, numpy.ndarray Tlist, numpy.ndarray klist, str kunits, double T0=?, numpy.ndarray weights=?, bint threeParams=?) + + cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2 + + cpdef changeRate(self, double factor) + +cdef class StickingCoefficientBEP(KineticsModel): + + cdef public ScalarQuantity _A + cdef public ScalarQuantity _n + cdef public ScalarQuantity _alpha + cdef public ScalarQuantity _E0 + + cpdef double getStickingCoefficient(self, double T, double dHrxn=?) except -1 + cpdef double getActivationEnergy(self, double dHrxn) except -1 + cpdef StickingCoefficient toArrhenius(self, double dHrxn) + cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2 + cpdef changeRate(self, double factor) + +################################################################################ +cdef class SurfaceArrhenius(Arrhenius): + pass +################################################################################ +cdef class SurfaceArrheniusBEP(ArrheniusEP): + pass + diff --git a/rmgpy/kinetics/surface.pyx b/rmgpy/kinetics/surface.pyx new file mode 100644 index 0000000000..d98d3aa81a --- /dev/null +++ b/rmgpy/kinetics/surface.pyx @@ -0,0 +1,498 @@ +# cython: embedsignature=True, cdivision=True + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +import numpy +from libc.math cimport exp, log, sqrt, log10 + +cimport rmgpy.constants as constants +import rmgpy.quantity as quantity +from rmgpy.exceptions import KineticsError + +################################################################################ + +cdef class StickingCoefficient(KineticsModel): + """ + A kinetics model to give Sticking Coefficients for surface adsorption, + following Arrhenius form. + Similar to :class:`Arrhenius` but with different units for `A`. + The attributes are: + + =============== ============================================================= + Attribute Description + =============== ============================================================= + `A` The preexponential factor + `T0` The reference temperature + `n` The temperature exponent + `Ea` The activation energy + `Tmin` The minimum temperature at which the model is valid, or zero if unknown or undefined + `Tmax` The maximum temperature at which the model is valid, or zero if unknown or undefined + `Pmin` The minimum pressure at which the model is valid, or zero if unknown or undefined + `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined + `comment` Information about the model (e.g. its source) + =============== ============================================================= + + """ + + def __init__(self, A=None, n=0.0, Ea=None, T0=(1.0,"K"), Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): + KineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) + self.A = A + self.n = n + self.Ea = Ea + self.T0 = T0 + + def __repr__(self): + """ + Return a string representation that can be used to reconstruct the + StickingCoefficient object. + """ + string = 'StickingCoefficient(A={0!r}, n={1!r}, Ea={2!r}, T0={3!r}'.format(self.A, self.n, self.Ea, self.T0) + if self.Tmin is not None: string += ', Tmin={0!r}'.format(self.Tmin) + if self.Tmax is not None: string += ', Tmax={0!r}'.format(self.Tmax) + if self.Pmin is not None: string += ', Pmin={0!r}'.format(self.Pmin) + if self.Pmax is not None: string += ', Pmax={0!r}'.format(self.Pmax) + if self.comment != '': string += ', comment="""{0}"""'.format(self.comment) + string += ')' + return string + + def __reduce__(self): + """ + A helper function used when pickling a StickingCoefficient object. + """ + return (StickingCoefficient, (self.A, self.n, self.Ea, self.T0, self.Tmin, self.Tmax, self.Pmin, self.Pmax, self.comment)) + + property A: + """The preexponential factor.""" + def __get__(self): + return self._A + def __set__(self, value): + self._A = quantity.Dimensionless(value) + + property n: + """The temperature exponent.""" + def __get__(self): + return self._n + def __set__(self, value): + self._n = quantity.Dimensionless(value) + + property Ea: + """The activation energy.""" + def __get__(self): + return self._Ea + def __set__(self, value): + self._Ea = quantity.Energy(value) + + property T0: + """The reference temperature.""" + def __get__(self): + return self._T0 + def __set__(self, value): + self._T0 = quantity.Temperature(value) + + cpdef double getStickingCoefficient(self, double T) except -1: + """ + Return the sticking coefficient (dimensionless) at temperature `T` in K. + """ + cdef double A, n, Ea, T0, stickingCoefficient + A = self._A.value_si + n = self._n.value_si + Ea = self._Ea.value_si + T0 = self._T0.value_si + stickingCoefficient = A * (T / T0)**n * exp(-Ea / (constants.R * T)) + if stickingCoefficient < 0: + raise ValueError("Sticking coefficients cannot be negative, check your preexponential factor.") + return min(stickingCoefficient, 1.0) + + cpdef fitToData(self, numpy.ndarray Tlist, numpy.ndarray klist, str kunits, double T0=1, + numpy.ndarray weights=None, bint threeParams=True): + """ + Fit Arrhenius parameters to a set of sticking coefficient data `klist` + in units of `kunits` corresponding to a set of temperatures `Tlist` in + K. A linear least-squares fit is used, which guarantees that the + resulting parameters provide the best possible approximation to the + data. + """ + import numpy.linalg + import scipy.stats + + assert len(Tlist) == len(klist), "length of temperatures and rates must be the same" + if len(Tlist) < 3 + threeParams: + raise KineticsError('Not enough degrees of freedom to fit this Arrhenius expression') + if threeParams: + A = numpy.zeros((len(Tlist), 3), numpy.float64) + A[:, 0] = numpy.ones_like(Tlist) + A[:, 1] = numpy.log(Tlist / T0) + A[:, 2] = -1.0 / constants.R / Tlist + else: + A = numpy.zeros((len(Tlist), 2), numpy.float64) + A[:, 0] = numpy.ones_like(Tlist) + A[:, 1] = -1.0 / constants.R / Tlist + b = numpy.log(klist) + if weights is not None: + for n in range(b.size): + A[n, :] *= weights[n] + b[n] *= weights[n] + x, residues, rank, s = numpy.linalg.lstsq(A, b) + + # Determine covarianace matrix to obtain parameter uncertainties + count = klist.size + cov = residues[0] / (count - 3) * numpy.linalg.inv(numpy.dot(A.T, A)) + t = scipy.stats.t.ppf(0.975, count - 3) + + if not threeParams: + x = numpy.array([x[0], 0, x[1]]) + cov = numpy.array([[cov[0, 0], 0, cov[0, 1]], [0, 0, 0], [cov[1, 0], 0, cov[1, 1]]]) + + self.A = (exp(x[0]), kunits) + self.n = x[1] + self.Ea = (x[2] * 0.001, "kJ/mol") + self.T0 = (T0, "K") + self.Tmin = (numpy.min(Tlist), "K") + self.Tmax = (numpy.max(Tlist), "K") + self.comment = 'Fitted to {0:d} data points; dA = *|/ {1:g}, dn = +|- {2:g}, dEa = +|- {3:g} kJ/mol'.format( + len(Tlist), + exp(sqrt(cov[0, 0])), + sqrt(cov[1, 1]), + sqrt(cov[2, 2]) * 0.001, + ) + + return self + + cpdef changeT0(self, double T0): + """ + Changes the reference temperature used in the exponent to `T0` in K, + and adjusts the preexponential factor accordingly. + """ + self._A.value_si /= (self._T0.value_si / T0)**self._n.value_si + self._T0.value_si = T0 + + cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2: + """ + Returns ``True`` if kinetics matches that of another kinetics model. Must match temperature + and pressure range of kinetics model, as well as parameters: A, n, Ea, T0. (Shouldn't have pressure + range if it's Arrhenius.) Otherwise returns ``False``. + """ + if not isinstance(otherKinetics,StickingCoefficient): + return False + if not KineticsModel.isIdenticalTo(self, otherKinetics): + return False + if (not self.A.equals(otherKinetics.A) or not self.n.equals(otherKinetics.n) + or not self.Ea.equals(otherKinetics.Ea) or not self.T0.equals(otherKinetics.T0)): + return False + + return True + + cpdef changeRate(self, double factor): + """ + Changes A factor in Arrhenius expression by multiplying it by a ``factor``. + """ + self._A.value_si *= factor + +################################################################################ +cdef class StickingCoefficientBEP(KineticsModel): + """ + A kinetics model based on the Arrhenius expression, to give + Sticking Coefficient for surface adsorption, using the + Bronsted-Evans-Polanyi equation to determine the activation energy. + Similar to :class:`ArrheniusEP`, but with different units for `A`. + Sticking Coefficients are between 0 and 1. + The attributes are: + + =============== ============================================================= + Attribute Description + =============== ============================================================= + `A` The preexponential factor + `n` The temperature exponent + `alpha` The Evans-Polanyi slope + `E0` The activation energy for a thermoneutral reaction + `Tmin` The minimum temperature at which the model is valid, or zero if unknown or undefined + `Tmax` The maximum temperature at which the model is valid, or zero if unknown or undefined + `Pmin` The minimum pressure at which the model is valid, or zero if unknown or undefined + `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined + `comment` Information about the model (e.g. its source) + =============== ============================================================= + + """ + + def __init__(self, A=None, n=0.0, alpha=0.0, E0=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment=''): + KineticsModel.__init__(self, Tmin=Tmin, Tmax=Tmax, Pmin=Pmin, Pmax=Pmax, comment=comment) + self.A = A + self.n = n + self.alpha = alpha + self.E0 = E0 + + def __repr__(self): + """ + Return a string representation that can be used to reconstruct the + StickingCoefficientBEP object. + """ + string = 'StickingCoefficientBEP(A={0!r}, n={1!r}, alpha={2!r}, E0={3!r}'.format(self.A, self.n, self.alpha, self.E0) + if self.Tmin is not None: string += ', Tmin={0!r}'.format(self.Tmin) + if self.Tmax is not None: string += ', Tmax={0!r}'.format(self.Tmax) + if self.Pmin is not None: string += ', Pmin={0!r}'.format(self.Pmin) + if self.Pmax is not None: string += ', Pmax={0!r}'.format(self.Pmax) + if self.comment != '': string += ', comment="""{0}"""'.format(self.comment) + string += ')' + return string + + def __reduce__(self): + """ + A helper function used when pickling an StickingCoefficientBEP object. + """ + return (StickingCoefficientBEP, (self.A, self.n, self.alpha, self.E0, self.Tmin, self.Tmax, self.Pmin, self.Pmax, self.comment)) + + property A: + """The preexponential factor.""" + def __get__(self): + return self._A + def __set__(self, value): + self._A = quantity.Dimensionless(value) + + property n: + """The temperature exponent.""" + def __get__(self): + return self._n + def __set__(self, value): + self._n = quantity.Dimensionless(value) + + property alpha: + """The Bronsted-Evans-Polanyi slope.""" + def __get__(self): + return self._alpha + def __set__(self, value): + self._alpha = quantity.Dimensionless(value) + + property E0: + """The activation energy for a thermoneutral reaction.""" + def __get__(self): + return self._E0 + def __set__(self, value): + self._E0 = quantity.Energy(value) + + cpdef double getStickingCoefficient(self, double T, double dHrxn=0.0) except -1: + """ + Return the sticking coefficient (dimensionless) at + temperature `T` in K and enthalpy of reaction `dHrxn` in J/mol. + """ + cdef double A, n, Ea, stickingCoefficient + Ea = self.getActivationEnergy(dHrxn) + A = self._A.value_si + n = self._n.value_si + stickingCoefficient = A * T**n * exp(-Ea / (constants.R * T)) + assert 0 <= stickingCoefficient + return min(stickingCoefficient, 1.0) + + cpdef double getActivationEnergy(self, double dHrxn) except -1: + """ + Return the activation energy in J/mol corresponding to the given + enthalpy of reaction `dHrxn` in J/mol. + """ + cdef double Ea + Ea = self._alpha.value_si * dHrxn + self._E0.value_si + if self._E0.value_si > 0: + if dHrxn < 0.0 and Ea < 0.0: + Ea = 0.0 + elif dHrxn > 0.0 and Ea < dHrxn: + Ea = dHrxn + return Ea + + cpdef StickingCoefficient toArrhenius(self, double dHrxn): + """ + Return an :class:`StickingCoefficient` instance of the kinetics model using the + given enthalpy of reaction `dHrxn` to determine the activation energy. + + Note that despite its name it does not return a :class:`Arrhenius` object. + """ + return StickingCoefficient( + A = self.A, + n = self.n, + Ea = (self.getActivationEnergy(dHrxn)*0.001,"kJ/mol"), + T0 = (1,"K"), + Tmin = self.Tmin, + Tmax = self.Tmax, + comment = self.comment, + ) + + cpdef bint isIdenticalTo(self, KineticsModel otherKinetics) except -2: + """ + Returns ``True`` if kinetics matches that of another kinetics model. Must match type, temperature + and pressure range of kinetics model, as well as parameters: A, n, Ea, T0. (Shouldn't have pressure + range if it's StickingCoefficient.) Otherwise returns ``False``. + """ + if not isinstance(otherKinetics,StickingCoefficientBEP): + return False + if not KineticsModel.isIdenticalTo(self, otherKinetics): + return False + if (not self.A.equals(otherKinetics.A) or not self.n.equals(otherKinetics.n) + or not self.alpha.equals(otherKinetics.alpha) or not self.E0.equals(otherKinetics.E0)): + return False + + return True + + cpdef changeRate(self, double factor): + """ + Changes A factor by multiplying it by a ``factor``. + """ + self._A.value_si *= factor + + def setCanteraKinetics(self, ctReaction, speciesList=[]): + """ + Sets a cantera ElementaryReaction() object in an Arrhenius form. + """ + raise NotImplementedError('setCanteraKinetics() is not implemented for StickingCoefficientBEP class kinetics.') + +################################################################################ + +cdef class SurfaceArrhenius(Arrhenius): + """ + A kinetics model based on (modified) Arrhenius for surface reactions. + + It is very similar to the gas phase :class:`Arrhenius` + + The attributes are: + + =============== ============================================================= + Attribute Description + =============== ============================================================= + `A` The preexponential factor + `T0` The reference temperature + `n` The temperature exponent + `Ea` The activation energy + `Tmin` The minimum temperature at which the model is valid, or zero if unknown or undefined + `Tmax` The maximum temperature at which the model is valid, or zero if unknown or undefined + `Pmin` The minimum pressure at which the model is valid, or zero if unknown or undefined + `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined + `comment` Information about the model (e.g. its source) + =============== ============================================================= + """ + property A: + """The preexponential factor. + + This is the only thing different from a normal Arrhenius class.""" + def __get__(self): + return self._A + def __set__(self, value): + self._A = quantity.SurfaceRateCoefficient(value) + + def __repr__(self): + """ + Return a string representation that can be used to reconstruct the + SurfaceArrhenius object. + """ + string = 'SurfaceArrhenius(A={0!r}, n={1!r}, Ea={2!r}, T0={3!r}'.format(self.A, self.n, self.Ea, self.T0) + if self.Tmin is not None: string += ', Tmin={0!r}'.format(self.Tmin) + if self.Tmax is not None: string += ', Tmax={0!r}'.format(self.Tmax) + if self.Pmin is not None: string += ', Pmin={0!r}'.format(self.Pmin) + if self.Pmax is not None: string += ', Pmax={0!r}'.format(self.Pmax) + if self.comment != '': string += ', comment="""{0}"""'.format(self.comment) + string += ')' + return string + + def __reduce__(self): + """ + A helper function used when pickling a SurfaceArrhenius object. + """ + return (SurfaceArrhenius, (self.A, self.n, self.Ea, self.T0, self.Tmin, self.Tmax, self.Pmin, self.Pmax, self.comment)) + + +################################################################################ + +cdef class SurfaceArrheniusBEP(ArrheniusEP): + """ + A kinetics model based on the (modified) Arrhenius equation, using the + Bronsted-Evans-Polanyi equation to determine the activation energy. + + It is very similar to the gas-phase :class:`ArrheniusEP`. + The only differences being the A factor has different units, + (and the catalysis community prefers to call it BEP rather than EP!) + + The attributes are: + + =============== ============================================================= + Attribute Description + =============== ============================================================= + `A` The preexponential factor + `n` The temperature exponent + `alpha` The Evans-Polanyi slope + `E0` The activation energy for a thermoneutral reaction + `Tmin` The minimum temperature at which the model is valid, or zero if unknown or undefined + `Tmax` The maximum temperature at which the model is valid, or zero if unknown or undefined + `Pmin` The minimum pressure at which the model is valid, or zero if unknown or undefined + `Pmax` The maximum pressure at which the model is valid, or zero if unknown or undefined + `comment` Information about the model (e.g. its source) + =============== ============================================================= + + """ + property A: + """The preexponential factor. + + This is the only thing different from a normal ArrheniusEP class.""" + def __get__(self): + return self._A + def __set__(self, value): + self._A = quantity.SurfaceRateCoefficient(value) + + def __repr__(self): + """ + Return a string representation that can be used to reconstruct the + SurfaceArrheniusBEP object. + """ + string = 'SurfaceArrheniusBEP(A={0!r}, n={1!r}, alpha={2!r}, E0={3!r}'.format(self.A, self.n, self.alpha, self.E0) + if self.Tmin is not None: string += ', Tmin={0!r}'.format(self.Tmin) + if self.Tmax is not None: string += ', Tmax={0!r}'.format(self.Tmax) + if self.Pmin is not None: string += ', Pmin={0!r}'.format(self.Pmin) + if self.Pmax is not None: string += ', Pmax={0!r}'.format(self.Pmax) + if self.comment != '': string += ', comment="""{0}"""'.format(self.comment) + string += ')' + return string + + def __reduce__(self): + """ + A helper function used when pickling an SurfaceArrheniusBEP object. + """ + return (SurfaceArrheniusBEP, (self.A, self.n, self.alpha, self.E0, self.Tmin, self.Tmax, self.Pmin, self.Pmax, self.comment)) + + cpdef SurfaceArrhenius toArrhenius(self, double dHrxn): + """ + Return an :class:`SurfaceArrhenius` instance of the kinetics model using the + given enthalpy of reaction `dHrxn` to determine the activation energy. + + Note that despite its name it does not return a :class:`Arrhenius` object + (although :class:`SurfaceArrhenius` is a subclass of :class:`Arrhenius` + so in a way, it does). + """ + return SurfaceArrhenius( + A = self.A, + n = self.n, + Ea = (self.getActivationEnergy(dHrxn)*0.001,"kJ/mol"), + T0 = (1,"K"), + Tmin = self.Tmin, + Tmax = self.Tmax, + comment = self.comment, + ) + diff --git a/rmgpy/kinetics/tunneling.pxd b/rmgpy/kinetics/tunneling.pxd index 149a480f94..a660a93972 100644 --- a/rmgpy/kinetics/tunneling.pxd +++ b/rmgpy/kinetics/tunneling.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/tunneling.pyx b/rmgpy/kinetics/tunneling.pyx index 2de089304e..d001921d52 100644 --- a/rmgpy/kinetics/tunneling.pyx +++ b/rmgpy/kinetics/tunneling.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,7 +33,7 @@ a reaction barrier. """ import numpy - +import logging import cython from libc.math cimport abs, exp, sqrt, cosh @@ -172,7 +172,11 @@ cdef class Eckart(TunnelingModel): dV2 = E0_TS - E0_reac if dV1 < 0 or dV2 < 0: - raise ValueError('One or both of the barrier heights of {0:g} and {1:g} kJ/mol encountered in Eckart method are invalid.'.format(dV1 / 1000., dV2 / 1000.)) + logging.info('\n') + logging.error('Got the following wells:\nReactants: {0:g} kJ/mol\nTS: {1:g} kJ/mol\n' + 'Products: {2:g} kJ/mol\n'.format(E0_reac / 1000., E0_TS / 1000., E0_prod / 1000.)) + raise ValueError('One or both of the barrier heights of {0:g} and {1:g} kJ/mol encountered in Eckart ' + 'method are invalid.'.format(dV1 / 1000., dV2 / 1000.)) # Ensure that dV1 is smaller than dV2 assert dV1 <= dV2 diff --git a/rmgpy/kinetics/tunnelingTest.py b/rmgpy/kinetics/tunnelingTest.py index 58e7d0df65..b3ac5a0e26 100644 --- a/rmgpy/kinetics/tunnelingTest.py +++ b/rmgpy/kinetics/tunnelingTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/kinetics/uncertainies.py b/rmgpy/kinetics/uncertainies.py new file mode 100644 index 0000000000..148b1cef8b --- /dev/null +++ b/rmgpy/kinetics/uncertainies.py @@ -0,0 +1,51 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This module contains information related to kinetic uncertainties +""" + +from rmgpy.quantity import Quantity + +rank_accuracy_map ={1:(0.0,'kcal/mol'), + 2:(0.5,'kcal/mol'), + 3:(1.0,'kcal/mol'), + 4:(1.5,'kcal/mol'), + 5:(2.5,'kcal/mol'), + 6:(3.5,'kcal/mol'), + 7:(4.0,'kcal/mol'), + 8:(5.0,'kcal/mol'), + 9:(14.0,'kcal/mol'), + 10:(14.0,'kcal/mol'), + None:(14.0,'kcal/mol'), + 0:(14.0,'kcal/mol'), + 11:(14.0,'kcal/mol'), + } +rank_accuracy_map = {key:Quantity(value) for key,value in rank_accuracy_map.iteritems()} diff --git a/rmgpy/ml/__init__.py b/rmgpy/ml/__init__.py index 8041c667ee..930c261434 100644 --- a/rmgpy/ml/__init__.py +++ b/rmgpy/ml/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/ml/estimator.py b/rmgpy/ml/estimator.py index 6f29d3917c..4dd1e4e299 100644 --- a/rmgpy/ml/estimator.py +++ b/rmgpy/ml/estimator.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -31,6 +31,7 @@ import os import numpy as np +os.environ['KERAS_BACKEND'] = 'theano' from dde.predictor import Predictor from rmgpy.thermo import ThermoData diff --git a/rmgpy/ml/estimator_test.py b/rmgpy/ml/estimator_test.py index d4a0aa7538..807d3e5d8a 100644 --- a/rmgpy/ml/estimator_test.py +++ b/rmgpy/ml/estimator_test.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/__init__.py b/rmgpy/molecule/__init__.py index c3cad71a41..0dd76cd220 100644 --- a/rmgpy/molecule/__init__.py +++ b/rmgpy/molecule/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/adjlist.py b/rmgpy/molecule/adjlist.py index a6fa3fb52b..791daadfb0 100644 --- a/rmgpy/molecule/adjlist.py +++ b/rmgpy/molecule/adjlist.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -35,6 +35,7 @@ import logging import warnings import re +import numpy as np from .molecule import Atom, Bond, getAtomType from .group import GroupAtom, GroupBond from .element import getElement, PeriodicSystem @@ -84,12 +85,16 @@ def check_partial_charge(atom): the theoretical one: ''' + if atom.symbol == 'X': + return # because we can't check it. + valence = PeriodicSystem.valence_electrons[atom.symbol] order = atom.getBondOrdersForAtom() theoretical = valence - order - atom.radicalElectrons - 2*atom.lonePairs - if atom.charge != theoretical: + if not (-0.301 < atom.charge - theoretical < 0.301): + # It should be 0, but -0.1 is caused by a Hydrogen bond raise InvalidAdjacencyListError( ('Invalid valency for atom {symbol} ({type}) with {radicals} unpaired electrons, ' '{lonePairs} pairs of electrons, {charge} charge, and bonds [{bonds}].' diff --git a/rmgpy/molecule/adjlistTest.py b/rmgpy/molecule/adjlistTest.py index 8be9ff4643..702288898c 100644 --- a/rmgpy/molecule/adjlistTest.py +++ b/rmgpy/molecule/adjlistTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/atomtype.pxd b/rmgpy/molecule/atomtype.pxd index 9317dcb17e..4ffc4d463a 100644 --- a/rmgpy/molecule/atomtype.pxd +++ b/rmgpy/molecule/atomtype.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -46,6 +46,7 @@ cdef class AtomType: cdef public list oDouble cdef public list sDouble cdef public list triple + cdef public list quadruple cdef public list benzene cdef public list lonePairs cdef public list charge diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index ee17335f11..0aa3469a75 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -44,6 +44,7 @@ ################################################################################ + class AtomType: """ A class for internal representation of atom types. Using unique objects @@ -76,21 +77,24 @@ class AtomType: 'oDouble' ''list'' The number of double bonds to oxygen 'sDouble' ''list'' The number of double bonds to sulfur 'triple' ''list'' The total number of triple bonds on the atom + 'quadruple' ''list'' The total number of quadruple bonds on the atom 'benzene' ''list'' The total number of benzene bonds on the atom 'lonePairs' ''list'' The number of lone pairs on the atom 'charge' ''list'' The partial charge of the atom =================== =================== ==================================== """ - - def __init__(self, label='', generic=None, specific=None, + def __init__(self, label='', + generic=None, + specific=None, single=None, allDouble=None, rDouble=None, oDouble=None, sDouble=None, triple=None, + quadruple=None, benzene=None, lonePairs=None, charge=None): @@ -111,6 +115,7 @@ def __init__(self, label='', generic=None, specific=None, self.oDouble = oDouble or [] self.sDouble = sDouble or [] self.triple = triple or [] + self.quadruple = quadruple or [] self.benzene = benzene or [] self.lonePairs = lonePairs or [] self.charge = charge or [] @@ -140,11 +145,12 @@ def __reduce__(self): 'oDouble': self.oDouble, 'sDouble': self.sDouble, 'triple': self.triple, + 'quadruple': self.quadruple, 'benzene': self.benzene, 'lonePairs': self.lonePairs, 'charge': self.charge } - return (AtomType, (), d) + return AtomType, (), d def __setstate__(self, d): """ @@ -167,11 +173,13 @@ def __setstate__(self, d): self.oDouble = d['oDouble'] self.sDouble = d['sDouble'] self.triple = d['triple'] + self.quadruple = d['quadruple'] self.benzene = d['benzene'] self.lonePairs = d['lonePairs'] self.charge = d['charge'] - def setActions(self, incrementBond, decrementBond, formBond, breakBond, incrementRadical, decrementRadical, incrementLonePair, decrementLonePair): + def setActions(self, incrementBond, decrementBond, formBond, breakBond, incrementRadical, decrementRadical, + incrementLonePair, decrementLonePair): self.incrementBond = incrementBond self.decrementBond = decrementBond self.formBond = formBond @@ -200,15 +208,16 @@ def getFeatures(self): """ Returns a list of the features that are checked to determine atomtype """ - features=[self.single, - self.allDouble, - self.rDouble, - self.oDouble, - self.sDouble, - self.triple, - self.benzene, - self.lonePairs, - self.charge] + features = [self.single, + self.allDouble, + self.rDouble, + self.oDouble, + self.sDouble, + self.triple, + self.quadruple, + self.benzene, + self.lonePairs, + self.charge] return features ################################################################################ @@ -224,40 +233,56 @@ def getFeatures(self): The atomTypes naming convention is: For example: -- N3d is nitrogen with valence=3 (i.e., 3 electronce are able to form bonds or remain as radicals) with one double bond -- S2tc is a charged sulful with valence=2 with a triple bonds +- N3d is nitrogen with valence=3 (i.e., 3 electrons are able to form bonds or remain as radicals) with one double bond +- S2tc is a charged sulfur with valence=2 with a triple bonds - Oa is atomic oxygen, i.e., a closed shell atom Some charged atom types were merged together, and are marked as '*Composite atomType' """ atomTypes = {} + +# Surface sites: +atomTypes['X'] = AtomType(label='X', generic=[], specific=['Xv', 'Xo']) + +# Vacant surface site: +atomTypes['Xv'] = AtomType('Xv', generic=['X'], specific=[], + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[0], + benzene=[0], lonePairs=[0]) +# Occupied surface site: +atomTypes['Xo'] = AtomType('Xo', generic=['X'], specific=[], + single=[0, 1], allDouble=[0, 1], rDouble=[], oDouble=[], sDouble=[], triple=[0, 1], + quadruple=[0, 1], benzene=[0], lonePairs=[0]) + +# Non-surface atomTypes, R being the most generic: atomTypes['R'] = AtomType(label='R', generic=[], specific=[ 'H', 'R!H', 'Val4','Val5','Val6','Val7', 'He','Ne','Ar', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', - 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', + 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', 'Cl','Cl1s', - 'I','I1s']) + 'I','I1s', + 'F','F1s']) atomTypes['R!H'] = AtomType(label='R!H', generic=['R'], specific=[ 'Val4','Val5','Val6','Val7', 'He','Ne','Ar', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', - 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', + 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', 'Cl','Cl1s', - 'I','I1s']) + 'I','I1s', + 'F','F1s']) atomTypes['Val4'] = AtomType(label='Val4', generic=['R','R!H'], specific=[ - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', - 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf']) + 'C','Ca','Cs','Csc','Cd','CO','CS','Cq','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', + 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq']) atomTypes['Val5'] = AtomType(label='Val5', generic=['R','R!H'], specific=[ 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd']) @@ -268,7 +293,8 @@ def getFeatures(self): atomTypes['Val7'] = AtomType(label='Val7', generic=['R','R!H'], specific=[ 'Cl','Cl1s', - 'I','I1s']) + 'I','I1s', + 'F','F1s']) atomTypes['H' ] = AtomType('H', generic=['R'], specific=[]) @@ -276,243 +302,259 @@ def getFeatures(self): atomTypes['Ne' ] = AtomType('Ne', generic=['R','R!H'], specific=[]) atomTypes['Ar' ] = AtomType('Ar', generic=['R','R!H'], specific=[]) -atomTypes['C' ] = AtomType('C', generic=['R','R!H','Val4'], specific=['Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) +atomTypes['C' ] = AtomType('C', generic=['R','R!H','Val4'], specific=['Ca','Cs','Csc','Cd','CO','Cq','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], quadruple=[], benzene=[], lonePairs=[], charge=[]) # todo: double check to see if quadruple should be blank or 0 for all of these as well as being 1 for quadruple atomTypes['Ca' ] = AtomType('Ca', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 4) - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[0]) # examples for Ca: atomic carbon (closed shell) atomTypes['Cs' ] = AtomType('Cs', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 4-8) - single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for Cs: C, CC, atomTypes['Csc' ] = AtomType('Csc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 3-6) - single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[+1]) # examples for Csc: C1=CCC([O-])[CH+]1, O[O+]=C[C+]C([O-])[O-] atomTypes['Cd' ] = AtomType('Cd', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6-8) - single=[0,1,2], allDouble=[1], rDouble=[1], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2], allDouble=[1], rDouble=[1], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for Cd: C=C, C=N atomTypes['Cdc' ] = AtomType('Cdc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6) - single=[0,1], allDouble=[1], rDouble=[0,1], oDouble=[0,1], sDouble=[0,1], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) + single=[0,1], allDouble=[1], rDouble=[0,1], oDouble=[0,1], sDouble=[0,1], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[+1]) # examples for Cdc: [CH+]=C=[CH-], [CH+]=N[O-] (one of the res structures of Fulminic acid) atomTypes['CO' ] = AtomType('CO', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6-8) - single=[0,1,2], allDouble=[1], rDouble=[0], oDouble=[1], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2], allDouble=[1], rDouble=[0], oDouble=[1], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for CO: C=O atomTypes['CS' ] = AtomType('CS', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6-8) - single=[0,1,2], allDouble=[1], rDouble=[0], oDouble=[0], sDouble=[1], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2], allDouble=[1], rDouble=[0], oDouble=[0], sDouble=[1], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for CS: C=S atomTypes['Cdd' ] = AtomType('Cdd', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for Cdd: O=C=O, C=C=C atomTypes['Ct' ] = AtomType('Ct', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for Ct: C#C, C#N atomTypes['Cb' ] = AtomType('Cb', generic=['R','R!H','C','Val4'], specific=[], - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[1,2], lonePairs=[], charge=[]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[1,2], lonePairs=[], charge=[]) # examples for Cb: benzene (C6H6) atomTypes['Cbf' ] = AtomType('Cbf', generic=['R','R!H','C','Val4'], specific=[], - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3], lonePairs=[], charge=[]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[3], lonePairs=[], charge=[]) # examples for Cbf: Naphthalene +atomTypes['Cq' ] = AtomType('Cq', generic=['R','R!H','C','Val4'], specific=[], + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[1], benzene=[0], lonePairs=[], charge=[]) +# examples for Cq: C2 atomTypes['C2s' ] = AtomType('C2s', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 4-6) - single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for C2s: singlet[CH2] atomTypes['C2sc'] = AtomType('C2sc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 5-8) - single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[-1]) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[-1]) # examples for C2sc: [CH2-][N+]#N atomTypes['C2d' ] = AtomType('C2d', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 6) - single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for C2d: singlet[C]=C atomTypes['C2dc'] = AtomType('C2dc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[-1]) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[-1]) # examples for C2dc: C=[C-][N+]#N, [CH-]=[N+]=O, [CH+]=C=[CH-] atomTypes['C2tc'] = AtomType('C2tc', generic=['R','R!H','C','Val4'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[1], charge=[-1]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[1], charge=[-1]) # examples for C2tc: [C-]#[O+], H[N+]#[C-] atomTypes['N' ] = AtomType('N', generic=['R','R!H','Val5'], specific=['N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], quadruple=[], benzene=[], lonePairs=[], charge=[]) atomTypes['N0sc'] = AtomType('N0sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3], charge=[-2]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[3], charge=[-2]) # examples for N0sc: [NH+]#[N+][N-2] with adjList 1 N u0 p0 c+1 {2,S} {3,T}; 2 H u0 p0 c0 {1,S}; 3 N u0 p0 c+1 {1,T} {4,S}; 4 N u0 p3 c-2 {3,S} atomTypes['N1s' ] = AtomType('N1s', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 5-6) - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[0]) # examples for N1s: closed shell N-N, closed shell NH atomTypes['N1sc'] = AtomType('N1sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 6-8) - single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[-1]) + single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[-1]) # examples for N1sc: [NH-][S+]=C, [NH-][N+]#C atomTypes['N1dc'] = AtomType('N1dc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[-1]) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0],quadruple=[], benzene=[0], lonePairs=[2], charge=[-1]) # examples for N1dc: [N-]=[N+]=N terminal nitrogen on azide (two lone pairs), [N-]=[NH+], [N-]=[SH+] atomTypes['N3s' ] = AtomType('N3s', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 5-8) - single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for N3s: NH3, NH2, NH, N, C[NH]... atomTypes['N3sc'] = AtomType('N3sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 4-6) - single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[+1]) + single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[+1]) # examples for N3sc: !! N3sc should eventually be deleted, see #1206 atomTypes['N3d' ] = AtomType('N3d', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for N3d: N=O, N=N, C=N, [O]N=O, [N]=O, [N]=C atomTypes['N3t' ] = AtomType('N3t', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1], charge=[0]) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for N3t: N2, N#C, N#[C], N#CC atomTypes['N3b' ] = AtomType('N3b', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[2], lonePairs=[1], charge=[0]) # examples for N3b: Oxazole, Pyradine, Pyrazine, 1,3,5-Triazine, Benzimidazole, Purine atomTypes['N5sc'] = AtomType('N5sc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 4-8) single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[+1,+2]) # examples for N5sc: [NH3+][O-] atomTypes['N5dc'] = AtomType('N5dc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 6-8) - single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) + single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[+1]) # examples for N5dc: O[N+](=O)(O-) nitrate group, [N+](=O)(O)[O-], O=[N+][O-], [N+](=O)(O[N+](=O)[O-])[O-], C=[N+]=[SH-], [NH2+]=[SH-] atomTypes['N5ddc'] = AtomType('N5ddc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[+1]) + single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[+1]) # examples for N5ddc: N=[N+]=[N-] center nitrogen on azide, [N-]=[N+]=O, C=[N+]=[SH-] atomTypes['N5dddc'] = AtomType('N5dddc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 6) - single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[-1]) + single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[-1]) # examples for N5dddc: C=[N-](=C)=[NH2+] atomTypes['N5tc'] = AtomType('N5tc', generic=['R','R!H','N','Val5'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[0], charge=[+1]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], quadruple=[], benzene=[0], lonePairs=[0], charge=[+1]) # examples for N5tc: C[N+]#[C-] isocyano group, N#[N+][O-], [NH+]#[C-] (note that C- has p1 here), [N+]#[C-] (note that C- has p1 here), [O-][N+]#C (one of the res structures of Fulminic acid), C[N+]#[C-] (note that C- has p1 here) atomTypes['N5b' ] = AtomType('N5b', generic=['R','R!H','N','Val5'], specific=[], - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[0], charge=[0,+1]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[2], lonePairs=[0], charge=[0,+1]) # examples for N5b: Pyrrole, Indole, Benzimidazole, Purine; Note that this is the only N atomType with valence 5 which isn't necessarily charged. atomTypes['N5bd'] = AtomType('N5bd', generic=['R','R!H','N','Val5'], specific=[], - single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2], lonePairs=[0], charge=[0]) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[2], lonePairs=[0], charge=[0]) # examples for N5bd: AdjList """1 N u0 p0 c0 {2,B} {6,B} {7,D} 2 C u0 p0 {1,B} {3,B} {8,S} 3 C u0 p0 {2,B} {4,B} {9,S} 4 C u0 p0 {3,B} {5,B} {10,S} 5 C u0 p0 {4,B} {6,B} {11,S} 6 N u0 p1 {1,B} {5,B} 7 O u0 p2 c0 {1,D} 8 H u0 p0 {2,S} 9 H u0 p0 {3,S} 10 H u0 p0 {4,S} 11 H u0 p0 {5,S}""" atomTypes['O' ] = AtomType('O', generic=['R','R!H','Val6'], specific=['Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], quadruple=[], benzene=[], lonePairs=[], charge=[]) atomTypes['Oa' ] = AtomType('Oa', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 6) - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[0], benzene=[0], lonePairs=[3], charge=[0]) # examples for Oa: atomic oxygen (closed shell) atomTypes['O0sc'] = AtomType('O0sc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[-1]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[3], charge=[-1]) # examples for O0sc: Nitric acid O[N+](=O)([O-]) atomTypes['O2s' ] = AtomType('O2s', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) - single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) + single=[0,1,2], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[0]) # examples for O2s: H2O, OH, CH3OH atomTypes['O2sc'] = AtomType('O2sc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 6) - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[+1]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[+1]) # examples for O2sc: C=[S-][O+] atomTypes['O2d' ] = AtomType('O2d', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[0]) # examples for O2d: CO2, CH2O atomTypes['O4sc'] = AtomType('O4sc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 5-8) - single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[+1]) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[+1]) # examples for O4sc: [O-][OH+]C atomTypes['O4dc'] = AtomType('O4dc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[+1]) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[+1]) # examples for O4dc: the positively charged O in ozone [O-][O+]=O atomTypes['O4tc'] = AtomType('O4tc', generic=['R','R!H','O','Val6'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[1], charge=[+1]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[1], charge=[+1]) # examples for O4tc: [C-]#[O+] atomTypes['O4b' ] = AtomType('O4b', generic=['R','R!H','O','Val6'], specific=[], - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[2], lonePairs=[1], charge=[0]) # examples for S4b: Furane, Benzofurane, Benzo[c]thiophene, Oxazole... -atomTypes['Si' ] = AtomType('Si', generic=['R','R!H','Val4'], specific=['Sis','Sid','Sidd','Sit','SiO','Sib','Sibf'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) +atomTypes['Ne' ] = AtomType('Ne', generic=['R','R!H'], specific=[]) +atomTypes['Si' ] = AtomType('Si', generic=['R','R!H','Val4'], specific=['Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq'], + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], quadruple=[], benzene=[], lonePairs=[], charge=[]) atomTypes['Sis' ] = AtomType('Sis', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[], charge=[]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[], charge=[]) atomTypes['SiO' ] = AtomType('SiO', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[], oDouble=[1], sDouble=[], triple=[0], benzene=[0], lonePairs=[], charge=[]) + single=[], allDouble=[1], rDouble=[], oDouble=[1], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sid' ] = AtomType('Sid', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[1], rDouble=[], oDouble=[0], sDouble=[], triple=[0], benzene=[0], lonePairs=[], charge=[]) + single=[], allDouble=[1], rDouble=[], oDouble=[0], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sidd'] = AtomType('Sidd', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], benzene=[0], lonePairs=[], charge=[]) + single=[], allDouble=[2], rDouble=[0,1,2], oDouble=[0,1,2], sDouble=[0,1,2], triple=[0], quadruple=[], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sit' ] = AtomType('Sit', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[], charge=[]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[], charge=[]) atomTypes['Sib' ] = AtomType('Sib', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[2], lonePairs=[], charge=[]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[2], lonePairs=[], charge=[]) atomTypes['Sibf'] = AtomType('Sibf', generic=['R','R!H','Si','Val4'], specific=[], - single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[3], lonePairs=[], charge=[]) + single=[], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[3], lonePairs=[], charge=[]) +atomTypes['Siq' ] = AtomType('Siq', generic=['R','R!H','Si','Val4'], specific=[], + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[1], benzene=[0], lonePairs=[], charge=[]) atomTypes['S' ] = AtomType('S', generic=['R','R!H','Val6'], specific=['Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc'], - single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) + single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], quadruple=[], benzene=[], lonePairs=[], charge=[]) atomTypes['Sa' ] = AtomType('Sa', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6) - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[3], charge=[0]) # examples for Sa: atomic sulfur (closed shell) atomTypes['S0sc'] = AtomType('S0sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 7-8) - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[-1]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[3], charge=[-1]) # examples for S0sc: [S-][S+]=S atomTypes['S2s' ] = AtomType('S2s', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6-8) - single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) + single=[0,1,2], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[0]) # examples for S2s: [S], [SH], S {H2S}, [S][S], SS {H2S2}, SSC, CSSC, SO {HSOH}... atomTypes['S2sc'] = AtomType('S2sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 7-10) - single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[2], charge=[-1,+1]) + single=[0,1,2,3], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[-1,+1]) # examples for S2sc: N#[N+][S-](O)O atomTypes['S2d' ] = AtomType('S2d', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 8) - single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[0]) + single=[0], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[0]) # examples for S2d: S=S, C=S, S=O, S=N, S=C=S, S=C=O, S=C=S... atomTypes['S2dc'] = AtomType('S2dc', generic=['R','R!H','S','Val6'], specific=[], - single=[0,1], allDouble=[1,2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[2], charge=[-1]) + single=[0,1], allDouble=[1,2], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[2], charge=[-1]) # *Composite atomType; examples for S2dc: [SH-]=[N+] atomTypes['S2tc'] = AtomType('S2tc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10) - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[2], charge=[-1]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[2], charge=[-1]) # examples for S2tc: [S-]#[NH+] atomTypes['S4s' ] = AtomType('S4s', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6-10) - single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0,1,2,3,4], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for S4s: H4S, SH3CH3... atomTypes['S4sc'] = AtomType('S4sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 5-8) - single=[0,1,2,3,4,5], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[1], charge=[-1,+1]) + single=[0,1,2,3,4,5], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[-1,+1]) # examples for S4sc: CS[S+]([O-])C, O[SH..-][N+]#N atomTypes['S4d' ] = AtomType('S4d', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 8-10) - single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0,1,2], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for S4d: O=S(O)O {Sulfurous acid} atomTypes['S4dd'] = AtomType('S4dd', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10) - single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[0]) + single=[0], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for S4dd: O=S=O atomTypes['S4dc'] = AtomType('S4dc', generic=['R','R!H','S','Val6'], specific=[], - single=[0,1,2,3,4,5], allDouble=[1,2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[1], charge=[-1,+1]) + single=[0,1,2,3,4,5], allDouble=[1,2], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[1], charge=[-1,+1]) # *Composite atomType; examples for S4dc: [CH2-][S+]=C {where the [CH2-] has a lone pair}, [O+][S-](=O)=O, [O-][S+]=C, [NH-][S+]=C {where the [NH-] has two lone pairs}, [O-][S+]=O atomTypes['S4b' ] = AtomType('S4b', generic=['R','R!H','S','Val6'], specific=[], - single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) + single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[], benzene=[2], lonePairs=[1], charge=[0]) # examples for S4b: Thiophene, Benzothiophene, Benzo[c]thiophene, Thiazole, Benzothiazole... atomTypes['S4t' ] = AtomType('S4t', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10) - single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], benzene=[0], lonePairs=[1], charge=[0]) + single=[0,1], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[1], quadruple=[], benzene=[0], lonePairs=[1], charge=[0]) # examples for S4t: C#S, C#SO, C#[S] atomTypes['S4tdc'] = AtomType('S4tdc',generic=['R','R!H','S','Val6'], specific=[], - single=[0,1,2], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], benzene=[0], lonePairs=[1], charge=[-1,+1]) + single=[0,1,2], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], quadruple=[], benzene=[0], lonePairs=[1], charge=[-1,+1]) # *Composite atomType; examples for S4tdc: [C-]#[S+] atomTypes['S6s' ] = AtomType('S6s', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 6-12) - single=[0,1,2,3,4,5,6], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2,3,4,5,6], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[0], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6s: H6S, F6S atomTypes['S6sc'] = AtomType('S6sc', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 7-14) - single=[0,1,2,3,4,5,6,7], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[0], lonePairs=[0], charge=[-1,+1,+2]) + single=[0,1,2,3,4,5,6,7], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], quadruple=[0], benzene=[0], lonePairs=[0], charge=[-1,+1,+2]) # examples for S6sc: [O-][S+2](O)(O)[O-]CS(=O) atomTypes['S6d' ] = AtomType('S6d', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 8-12) - single=[0,1,2,3,4], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2,3,4], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6d: [SH4]=O, SF4=O, [SH4]=C, C[SH3]=C... atomTypes['S6dd'] = AtomType('S6dd', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 10-12) - single=[0,1,2], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2], allDouble=[2], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6dd: S(=O)(=O)(O)O {H2SO4, Sulfuric acid}, Perfluorooctanesulfonic acid, Pyrosulfuric acid, Thiosulfuric acid {middle S}, OS(=O)(=O)OOS(=O)(=O)O atomTypes['S6ddd'] = AtomType('S6ddd', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 12) - single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[0]) + single=[0], allDouble=[3], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6ddd: O=S(=O)(=O) atomTypes['S6dc'] = AtomType('S6dc', generic=['R','R!H','S','Val6'], specific=[], - single=[0,1,2,3,4,5], allDouble=[1,2,3], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[0], charge=[-1,+1,+2]) + single=[0,1,2,3,4,5], allDouble=[1,2,3], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[0], benzene=[0], lonePairs=[0], charge=[-1,+1,+2]) # *Composite atomType; examples for S6dc: O=[S+2]([O-])[O-], [CH-]=[SH3+], [CH-]=[SH2+]O, [CH-][SH2+], O=[S+](=O)[O-], [OH+]=[S-](=O)=O atomTypes['S6t' ] = AtomType('S6t', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 9-12) - single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1,2,3], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6t: H3S#N atomTypes['S6td'] = AtomType('S6td', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 11-12) - single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[1], benzene=[0], lonePairs=[0], charge=[0]) + single=[0,1], allDouble=[1], rDouble=[], oDouble=[], sDouble=[], triple=[1], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6td: HS(=O)#N atomTypes['S6tt'] = AtomType('S6tt', generic=['R','R!H','S','Val6'], specific=[], # (shared electrons = 12) - single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[2], benzene=[0], lonePairs=[0], charge=[0]) + single=[0], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[2], quadruple=[], benzene=[0], lonePairs=[0], charge=[0]) # examples for S6tt: N#S#N atomTypes['S6tdc'] = AtomType('S6tdc',generic=['R','R!H','S','Val6'], specific=[], - single=[0,1,2,3,4], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], benzene=[0], lonePairs=[0], charge=[-1,+1]) + single=[0,1,2,3,4], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], quadruple=[], benzene=[0], lonePairs=[0], charge=[-1,+1]) # *Composite atomType; examples for S6tdc: [SH2+]#[C-], [N-]=[S+]#N atomTypes['Cl' ] = AtomType('Cl', generic=['R','R!H','Val7'], specific=['Cl1s']) atomTypes['Cl1s'] = AtomType('Cl1s', generic=['R','R!H','Cl','Val7'], specific=[], - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[0], benzene=[0], lonePairs=[3], charge=[0]) # examples for Cl1s: HCl, [Cl] +atomTypes['Ar' ] = AtomType('Ar', generic=['R','R!H'], specific=[]) atomTypes['I' ] = AtomType('I', generic=['R','R!H','Val7'], specific=['I1s']) atomTypes['I1s'] = AtomType('I1s', generic=['R','R!H','I','Val7'], specific=[], - single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], quadruple=[0], benzene=[0], lonePairs=[3], charge=[0]) # examples for I1s: HI, [I], IO, CH3I, I2 +atomTypes['F' ] = AtomType('F', generic=['R','R!H','Val7'], specific=['F1s']) +atomTypes['F1s'] = AtomType('F1s', generic=['R','R!H','F','Val7'], specific=[], + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) +# examples for F1s: HF, [F], FO, CH3F, F2 + +atomTypes['X' ].setActions(incrementBond=['X'], decrementBond=['X'], formBond=['X'], breakBond=['X'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Xv' ].setActions(incrementBond=[], decrementBond=[], formBond=['Xo'], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Xo' ].setActions(incrementBond=['Xo'], decrementBond=['Xo'], formBond=[], breakBond=['Xv'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) + atomTypes['R' ].setActions(incrementBond=['R'], decrementBond=['R'], formBond=['R'], breakBond=['R'], incrementRadical=['R'], decrementRadical=['R'], incrementLonePair=['R'], decrementLonePair=['R']) atomTypes['R!H' ].setActions(incrementBond=['R!H'], decrementBond=['R!H'], formBond=['R!H'], breakBond=['R!H'], incrementRadical=['R!H'], decrementRadical=['R!H'], incrementLonePair=['R!H'], decrementLonePair=['R!H']) atomTypes['Val4'].setActions(incrementBond=['Val4'], decrementBond=['Val4'], formBond=['Val4'], breakBond=['Val4'], incrementRadical=['Val4'], decrementRadical=['Val4'], incrementLonePair=['Val4'],decrementLonePair=['Val4']) @@ -535,7 +577,7 @@ def getFeatures(self): atomTypes['CO' ].setActions(incrementBond=['Cdd','C2tc'], decrementBond=['Cs'], formBond=['CO','Cdc'], breakBond=['CO'], incrementRadical=['CO'], decrementRadical=['CO'], incrementLonePair=['C2d'], decrementLonePair=[]) atomTypes['CS' ].setActions(incrementBond=['Cdd','C2tc'], decrementBond=['Cs'], formBond=['CS','Cdc'], breakBond=['CS'], incrementRadical=['CS'], decrementRadical=['CS'], incrementLonePair=['C2d'], decrementLonePair=[]) atomTypes['Cdd' ].setActions(incrementBond=[], decrementBond=['Cd','CO','CS'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Ct' ].setActions(incrementBond=[], decrementBond=['Cd','CO','CS'], formBond=['Ct'], breakBond=['Ct'], incrementRadical=['Ct'], decrementRadical=['Ct'], incrementLonePair=['C2tc'],decrementLonePair=[]) +atomTypes['Ct' ].setActions(incrementBond=['Cq'], decrementBond=['Cd','CO','CS'], formBond=['Ct'], breakBond=['Ct'], incrementRadical=['Ct'], decrementRadical=['Ct'], incrementLonePair=['C2tc'],decrementLonePair=[]) atomTypes['Cb' ].setActions(incrementBond=['Cbf'], decrementBond=[], formBond=['Cb'], breakBond=['Cb'], incrementRadical=['Cb'], decrementRadical=['Cb'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Cbf' ].setActions(incrementBond=[], decrementBond=['Cb'], formBond=[], breakBond=['Cb'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['C2s' ].setActions(incrementBond=['C2d'], decrementBond=[], formBond=['C2s'], breakBond=['C2s'], incrementRadical=['C2s'], decrementRadical=['C2s'], incrementLonePair=['Ca'], decrementLonePair=['Cs']) @@ -543,6 +585,7 @@ def getFeatures(self): atomTypes['C2d' ].setActions(incrementBond=['C2tc'], decrementBond=['C2s'], formBond=['C2dc'], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['Cd','CO','CS']) atomTypes['C2dc'].setActions(incrementBond=[], decrementBond=['C2sc'], formBond=[], breakBond=['C2d'], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['Cdc']) atomTypes['C2tc'].setActions(incrementBond=[], decrementBond=['C2d'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['Ct']) +atomTypes['Cq' ].setActions(incrementBond=[], decrementBond=['Ct'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['N' ].setActions(incrementBond=['N'], decrementBond=['N'], formBond=['N'], breakBond=['N'], incrementRadical=['N'], decrementRadical=['N'], incrementLonePair=['N'], decrementLonePair=['N']) atomTypes['N0sc'].setActions(incrementBond=[], decrementBond=[], formBond=['N0sc'], breakBond=['N0sc'], incrementRadical=['N0sc'], decrementRadical=['N0sc'], incrementLonePair=[], decrementLonePair=['N1s','N1sc']) @@ -573,14 +616,17 @@ def getFeatures(self): atomTypes['O4tc'].setActions(incrementBond=[], decrementBond=['O4dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['O4b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Ne' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['Ne'], decrementRadical=['Ne'], incrementLonePair=[], decrementLonePair=[]) + atomTypes['Si' ].setActions(incrementBond=['Si'], decrementBond=['Si'], formBond=['Si'], breakBond=['Si'], incrementRadical=['Si'], decrementRadical=['Si'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sis' ].setActions(incrementBond=['Sid','SiO'], decrementBond=[], formBond=['Sis'], breakBond=['Sis'], incrementRadical=['Sis'], decrementRadical=['Sis'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sid' ].setActions(incrementBond=['Sidd','Sit'], decrementBond=['Sis'], formBond=['Sid'], breakBond=['Sid'], incrementRadical=['Sid'], decrementRadical=['Sid'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sidd'].setActions(incrementBond=[], decrementBond=['Sid','SiO'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Sit' ].setActions(incrementBond=[], decrementBond=['Sid'], formBond=['Sit'], breakBond=['Sit'], incrementRadical=['Sit'], decrementRadical=['Sit'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Sit' ].setActions(incrementBond=['Siq'], decrementBond=['Sid'], formBond=['Sit'], breakBond=['Sit'], incrementRadical=['Sit'], decrementRadical=['Sit'], incrementLonePair=[], decrementLonePair=[]) atomTypes['SiO' ].setActions(incrementBond=['Sidd'], decrementBond=['Sis'], formBond=['SiO'], breakBond=['SiO'], incrementRadical=['SiO'], decrementRadical=['SiO'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sib' ].setActions(incrementBond=[], decrementBond=[], formBond=['Sib'], breakBond=['Sib'], incrementRadical=['Sib'], decrementRadical=['Sib'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sibf'].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Siq' ].setActions(incrementBond=[], decrementBond=['Sit'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['S' ].setActions(incrementBond=['S'], decrementBond=['S'], formBond=['S'], breakBond=['S'], incrementRadical=['S'], decrementRadical=['S'], incrementLonePair=['S'], decrementLonePair=['S']) atomTypes['S0sc'].setActions(incrementBond=['S0sc'], decrementBond=['S0sc'], formBond=['S0sc'], breakBond=['Sa','S0sc'], incrementRadical=['S0sc'], decrementRadical=['S0sc'], incrementLonePair=[], decrementLonePair=['S2s','S2sc','S2dc','S2tc']) @@ -615,15 +661,19 @@ def getFeatures(self): atomTypes['I' ].setActions(incrementBond=[], decrementBond=[], formBond=['I'], breakBond=['I'], incrementRadical=['I'], decrementRadical=['I'], incrementLonePair=[], decrementLonePair=[]) atomTypes['I1s'].setActions(incrementBond=[], decrementBond=[], formBond=['I1s'], breakBond=['I1s'], incrementRadical=['I1s'], decrementRadical=['I1s'], incrementLonePair=[], decrementLonePair=[]) -#list of elements that do not have more specific atomTypes +atomTypes['F' ].setActions(incrementBond=[], decrementBond=[], formBond=['F'], breakBond=['F'], incrementRadical=['F'], decrementRadical=['F'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['F1s'].setActions(incrementBond=[], decrementBond=[], formBond=['F1s'], breakBond=['F1s'], incrementRadical=['F1s'], decrementRadical=['F1s'], incrementLonePair=[], decrementLonePair=[]) + #these are ordered on priority of picking if we encounter a more general atomType for make -allElements=['H', 'C', 'O', 'N', 'S', 'Si', 'Cl', 'Ne', 'Ar', 'He',] +allElements=['H', 'C', 'O', 'N', 'S', 'Si', 'Cl', 'Ne', 'Ar', 'He', 'X'] +#list of elements that do not have more specific atomTypes nonSpecifics=['H', 'He', 'Ne', 'Ar',] for atomType in atomTypes.values(): for items in [atomType.generic, atomType.specific, - atomType.incrementBond, atomType.decrementBond, atomType.formBond, - atomType.breakBond, atomType.incrementRadical, atomType.decrementRadical, atomType.incrementLonePair, atomType.decrementLonePair]: + atomType.incrementBond, atomType.decrementBond, atomType.formBond, + atomType.breakBond, atomType.incrementRadical, atomType.decrementRadical, atomType.incrementLonePair, + atomType.decrementLonePair]: for index in range(len(items)): items[index] = atomTypes[items[index]] @@ -633,15 +683,20 @@ def getFeatures(atom, bonds): Returns a list of features needed to determine atomType for :class:'Atom' or :class:'GroupAtom' object 'atom and with local bond structure `bonds`, a ``dict`` containing atom-bond pairs. - """ cython.declare(single=cython.int, allDouble=cython.int, rDouble=cython.int, sDouble=cython.int, oDouble=cython.int, triple=cython.int, - benzene=cython.int) + benzene=cython.int, quadruple=cython.int) cython.declare(features=cython.list) # Count numbers of each higher-order bond type - single = 0; rDouble = 0; oDouble = 0; sDouble = 0; triple = 0; benzene = 0 + single = 0; + rDouble = 0; + oDouble = 0; + sDouble = 0; + triple = 0; + benzene = 0; + quadruple = 0 for atom2, bond12 in bonds.iteritems(): if bond12.isSingle(): single += 1 @@ -653,15 +708,22 @@ def getFeatures(atom, bonds): else: # rDouble is for double bonds NOT to oxygen or Sulfur rDouble += 1 - elif bond12.isTriple(): triple += 1 - elif bond12.isBenzene(): benzene += 1 + elif bond12.isTriple(): + triple += 1 + elif bond12.isBenzene(): + benzene += 1 + elif bond12.isQuadruple(): + quadruple += 1 # allDouble is for all double bonds, to anything allDouble = rDouble + oDouble + sDouble - features = [single, allDouble, rDouble, oDouble, sDouble, triple, benzene, atom.lonePairs, atom.charge] + # Warning: some parts of code assume this list matches the list returned by countBonds() + # possibly the two methods could be merged or one could call the other. + features = [single, allDouble, rDouble, oDouble, sDouble, triple, quadruple, benzene, atom.lonePairs, atom.charge] return features + def getAtomType(atom, bonds): """ Determine the appropriate atom type for an :class:`Atom` object `atom` @@ -693,11 +755,11 @@ def getAtomType(atom, bonds): oDouble = molFeatureList[3] sDouble = molFeatureList[4] triple = molFeatureList[5] - benzene = molFeatureList[6] - lonePairs = molFeatureList[7] - charge = molFeatureList[8] + quadruple = molFeatureList[6] + benzene = molFeatureList[7] + lonePairs = molFeatureList[8] + charge = molFeatureList[9] raise AtomTypeError( 'Unable to determine atom type for atom {0}, which has {1:d} single bonds, {2:d} double bonds to C, {3:d} double bonds to O, {4:d} double bonds to S, {5:d} triple bonds, {6:d} benzene bonds, {7:d} lone pairs, and {8:d} charge.'.format( - atom, single, rDouble, oDouble, sDouble, triple, benzene, lonePairs, charge)) - + atom, single, rDouble, oDouble, sDouble, triple, quadruple, benzene, lonePairs, charge)) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index e384f858e1..556fcb9d47 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -486,6 +486,21 @@ def setUp(self): self.mol74 = Molecule().fromAdjacencyList('''1 H u0 p0 c0 {2,S} 2 I u0 p3 c0 {1,S}''') + self.mol75 = Molecule().fromAdjacencyList('''1 H u0 p0 c0 {2,S} + 2 F u0 p3 c0 {1,S}''') + + self.mol76 = Molecule().fromAdjacencyList('''1 H u0 p0 c0 {2,S} + 2 X u0 p0 c0 {1,S}''') + + self.mol77 = Molecule().fromAdjacencyList('''1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + 2 H u0 p0 c0 {1,S} + 3 H u0 p0 c0 {1,S} + 4 X u0 p0 c0 + 5 H u0 p0 c0 {1,S} + 6 H u0 p0 c0 {1,S}''') + + self.mol78 = Molecule().fromAdjacencyList('''1 X u0 p0 c0''') + def atomType(self, mol, atomID): atom = mol.atoms[atomID] type = getAtomType(atom, mol.getBonds(atom)) @@ -520,7 +535,7 @@ def testCarbonTypes(self): self.assertEqual(self.atomType(self.mol59, 0), 'C2dc') self.assertEqual(self.atomType(self.mol60, 2), 'C2dc') self.assertEqual(self.atomType(self.mol20, 0), 'C2tc') - self.assertEqual(self.atomType(self.mol29, 0), 'C2tc') + self.assertEqual(self.atomType(self.mol29, 0), 'C2tc') # todo: add in a ciq unit test? def testNitrogenTypes(self): """ @@ -568,7 +583,7 @@ def testSiliconTypes(self): self.assertEqual(self.atomType(self.mol4, 1), 'SiO') self.assertEqual(self.atomType(self.mol4, 5), 'Sid') self.assertEqual(self.atomType(self.mol4, 4), 'Sidd') - self.assertEqual(self.atomType(self.mol4, 7), 'Sit') + self.assertEqual(self.atomType(self.mol4, 7), 'Sit') #todo: add in Siq unit test? def testSulfurTypes(self): """ @@ -616,6 +631,12 @@ def testIodineTypes(self): """ self.assertEqual(self.atomType(self.mol74, 1), 'I1s') + def testFluorineTypes(self): + """ + Test that getAtomType() returns appropriate fluorine atom types. + """ + self.assertEqual(self.atomType(self.mol75, 1), 'F1s') + def testOtherTypes(self): """ Test that getAtomType() returns appropriate types for other misc inerts. @@ -624,7 +645,24 @@ def testOtherTypes(self): self.assertEqual(self.atomType(self.mol7, 0), 'He') self.assertEqual(self.atomType(self.mol8, 0), 'Ne') + def testOccupiedSurfaceAtomType(self): + """ + Test that getAtomType() works for occupied surface sites and for regular atoms in the complex. + """ + self.assertEqual(self.atomType(self.mol76, 0), 'H') + self.assertEqual(self.atomType(self.mol76, 1), 'Xo') + + def testVacantSurfaceSiteAtomType(self): + """ + Test that getAtomType() works for vacant surface sites and for regular atoms in the complex. + """ + self.assertEqual(self.atomType(self.mol77, 0), 'Cs') + self.assertEqual(self.atomType(self.mol77, 1), 'H') + self.assertEqual(self.atomType(self.mol77, 3), 'Xv') + self.assertEqual(self.atomType(self.mol78, 0), 'Xv') + ################################################################################ + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/rmgpy/molecule/atomtypedatabase.py b/rmgpy/molecule/atomtypedatabase.py index da64342dad..bea1cc2cbe 100644 --- a/rmgpy/molecule/atomtypedatabase.py +++ b/rmgpy/molecule/atomtypedatabase.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -34,11 +34,12 @@ """ class AbstractAtomType(object): - def __init__(self, element = None, label=None, double=-1, triple=-1, benzene=-1, lp=-1, chrg=-1): + def __init__(self, element = None, label=None, double=-1, triple=-1, quadruple=-1, benzene=-1, lp=-1, chrg=-1): self.element = element self.label = label self.double = double self.triple = triple + self.quadruple = quadruple self.benzene = benzene self.lp = lp self.chrg = chrg @@ -61,37 +62,43 @@ def __init__(self, *args, **kwargs): class Xs(AbstractAtomType): def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) - self.double, self.triple, self.benzene = 0, 0, 0 + self.double, self.triple, self.benzene, self.quadruple = 0, 0, 0, 0 self.label = 's' class Xd(AbstractAtomType): def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) - self.double, self.triple, self.benzene = 1, 0, 0 + self.double, self.triple, self.benzene, self.quadruple = 1, 0, 0, 0 self.label = 'd' class Xdd(AbstractAtomType): def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) - self.double, self.triple, self.benzene = 2, 0, 0 + self.double, self.triple, self.benzene, self.quadruple = 2, 0, 0, 0 self.label = 'dd' class Xt(AbstractAtomType): def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) - self.double, self.triple, self.benzene = 0, 1, 0 + self.double, self.triple, self.benzene, self.quadruple = 0, 1, 0, 0 self.label = 't' +class Xq(AbstractAtomType): + def __init__(self, *args, **kwargs): + super(self.__class__, self).__init__(*args, **kwargs) + self.double, self.triple, self.benzene, self.quadruple = 0, 0, 0, 1 + self.label = 'q' + class Xb(AbstractAtomType): def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) - self.double, self.triple, self.benzene = 0, 0, 2 + self.double, self.triple, self.benzene, self.quadruple = 0, 0, 2, 0 self.label = 'b' class Xbf(AbstractAtomType): def __init__(self, *args, **kwargs): super(self.__class__, self).__init__(*args, **kwargs) - self.double, self.triple, self.benzene = 0, 0, 3 + self.double, self.triple, self.benzene, self.quadruple = 0, 0, 3, 0 self.label = 'bf' def create_atom_types(): diff --git a/rmgpy/molecule/converter.pxd b/rmgpy/molecule/converter.pxd index 976fb9d7bc..254b2911c2 100644 --- a/rmgpy/molecule/converter.pxd +++ b/rmgpy/molecule/converter.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/converter.py b/rmgpy/molecule/converter.py index 178c791720..e21e418c5c 100644 --- a/rmgpy/molecule/converter.py +++ b/rmgpy/molecule/converter.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -68,7 +68,10 @@ def toRDKitMol(mol, removeHs=True, returnMapping=False, sanitize=True): rdAtomIndices = {} # dictionary of RDKit atom indices rdkitmol = Chem.rdchem.EditableMol(Chem.rdchem.Mol()) for index, atom in enumerate(mol.vertices): - rdAtom = Chem.rdchem.Atom(atom.element.symbol) + if atom.element.symbol == 'X': + rdAtom = Chem.rdchem.Atom('Pt') # not sure how to do this with linear scaling when this might not be Pt + else: + rdAtom = Chem.rdchem.Atom(atom.element.symbol) if atom.element.isotope != -1: rdAtom.SetIsotope(atom.element.isotope) rdAtom.SetNumRadicalElectrons(atom.radicalElectrons) @@ -81,10 +84,12 @@ def toRDKitMol(mol, removeHs=True, returnMapping=False, sanitize=True): rdAtomIndices[atom] = index rdBonds = Chem.rdchem.BondType - orders = {'S': rdBonds.SINGLE, 'D': rdBonds.DOUBLE, 'T': rdBonds.TRIPLE, 'B': rdBonds.AROMATIC} + orders = {'S': rdBonds.SINGLE, 'D': rdBonds.DOUBLE, 'T': rdBonds.TRIPLE, 'B': rdBonds.AROMATIC, 'Q': rdBonds.QUADRUPLE} # Add the bonds for atom1 in mol.vertices: for atom2, bond in atom1.edges.iteritems(): + if bond.isHydrogenBond(): + continue index1 = atoms.index(atom1) index2 = atoms.index(atom2) if index1 < index2: @@ -154,6 +159,7 @@ def fromRDKitMol(mol, rdkitmol): if rdbondtype.name == 'SINGLE': order = 1 elif rdbondtype.name == 'DOUBLE': order = 2 elif rdbondtype.name == 'TRIPLE': order = 3 + elif rdbondtype.name == 'QUADRUPLE': order = 4 elif rdbondtype.name == 'AROMATIC': order = 1.5 bond = mm.Bond(mol.vertices[i], mol.vertices[j], order) @@ -221,9 +227,11 @@ def toOBMol(mol, returnMapping=False): a.SetIsotope(atom.element.isotope) a.SetFormalCharge(atom.charge) obAtomIds[atom] = a.GetId() - orders = {1: 1, 2: 2, 3: 3, 1.5: 5} + orders = {1: 1, 2: 2, 3: 3, 4: 4, 1.5: 5} for atom1 in mol.vertices: for atom2, bond in atom1.edges.iteritems(): + if bond.isHydrogenBond(): + continue index1 = atoms.index(atom1) index2 = atoms.index(atom2) if index1 < index2: @@ -274,7 +282,7 @@ def fromOBMol(mol, obmol): for obbond in openbabel.OBMolBondIter(obmol): # Process bond type oborder = obbond.GetBondOrder() - if oborder not in [1,2,3] and obbond.IsAromatic() : + if oborder not in [1,2,3,4] and obbond.IsAromatic() : oborder = 1.5 bond = mm.Bond(mol.vertices[obbond.GetBeginAtomIdx() - 1], mol.vertices[obbond.GetEndAtomIdx() - 1], oborder)#python array indices start at 0 @@ -292,4 +300,4 @@ def fromOBMol(mol, obmol): # the triplet is often more stable, mol.multiplicity = mol.getRadicalCount() + 1 - return mol \ No newline at end of file + return mol diff --git a/rmgpy/molecule/converterTest.py b/rmgpy/molecule/converterTest.py index 76f1a50c7d..fac38869ba 100644 --- a/rmgpy/molecule/converterTest.py +++ b/rmgpy/molecule/converterTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -138,16 +138,17 @@ def setUp(self): Molecule().fromSMILES('C=CC=C'), Molecule().fromSMILES('C#C[CH2]'), Molecule().fromSMILES('c1ccccc1'), - Molecule().fromSMILES('[13CH3]C') + Molecule().fromSMILES('[13CH3]C'), + Molecule().fromSMILES('O=CCO').generate_H_bonded_structures()[0], ] + self.test_Hbond_free_mol = Molecule().fromSMILES('O=CCO') def test_rdkit_round_trip(self): """Test conversion to and from RDKitMol""" for mol in self.test_mols: rdkit_mol = toRDKitMol(mol) new_mol = fromRDKitMol(Molecule(), rdkit_mol) - - self.assertTrue(mol.isIsomorphic(new_mol)) + self.assertTrue(mol.isIsomorphic(new_mol) or self.test_Hbond_free_mol.isIsomorphic(new_mol)) self.assertEqual(mol.get_element_count(), new_mol.get_element_count()) def test_ob_round_trip(self): @@ -155,6 +156,5 @@ def test_ob_round_trip(self): for mol in self.test_mols: ob_mol = toOBMol(mol) new_mol = fromOBMol(Molecule(), ob_mol) - - self.assertTrue(mol.isIsomorphic(new_mol)) + self.assertTrue(mol.isIsomorphic(new_mol) or self.test_Hbond_free_mol.isIsomorphic(new_mol)) self.assertEqual(mol.get_element_count(), new_mol.get_element_count()) diff --git a/rmgpy/molecule/draw.py b/rmgpy/molecule/draw.py index 8b619f6e0f..3dfea871b6 100644 --- a/rmgpy/molecule/draw.py +++ b/rmgpy/molecule/draw.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -161,9 +161,11 @@ def draw(self, molecule, format, target=None): # However, if this would remove all atoms, then don't remove any atomsToRemove = [] self.implicitHydrogens = {} + surfaceSites = [] for atom in self.molecule.atoms: if atom.isHydrogen() and atom.label == '': atomsToRemove.append(atom) - if len(atomsToRemove) < len(self.molecule.atoms): + elif atom.isSurfaceSite(): surfaceSites.append(atom) + if len(atomsToRemove) < len(self.molecule.atoms) - len(surfaceSites): for atom in atomsToRemove: for atom2 in atom.bonds: try: @@ -195,7 +197,7 @@ def draw(self, molecule, format, target=None): # Generate labels to use self.__generateAtomLabels() - except (ValueError, numpy.linalg.LinAlgError), e: + except (ValueError, numpy.linalg.LinAlgError) as e: logging.error('Error while drawing molecule {0}: {1}'.format(molecule.toSMILES(), e)) import sys, traceback exc_type, exc_value, exc_traceback = sys.exc_info() @@ -239,6 +241,11 @@ def draw(self, molecule, format, target=None): self.molecule.removeAtom(self.molecule.atoms[-1]) self.symbols = ['CO2'] self.coordinates = numpy.array([[0,0]], numpy.float64) + elif self.symbols == ['H', 'H', 'X']: + # Render as H2::X instead of crashing on H-H::X (vdW bond) + self.molecule.removeAtom(self.molecule.atoms[0]) + self.symbols = ['H2', 'X'] + self.coordinates = numpy.array([[0,-0.5],[0,0.5]], numpy.float64) * self.options['bondLength'] # Create a dummy surface to draw to, since we don't know the bounding rect # We will copy this to another surface with the correct bounding rect @@ -304,30 +311,42 @@ def __generateCoordinates(self): """ Generate the 2D coordinates to be used when drawing the current molecule. The function uses rdKits 2D coordinate generation. + Updates the self.coordinates Array in place. """ atoms = self.molecule.atoms Natoms = len(atoms) - flag_charge = 0 - for atom in self.molecule.atoms: - if atom.charge != 0: - flag_charge = 1 - break + # Initialize array of coordinates self.coordinates = coordinates = numpy.zeros((Natoms, 2)) - - if flag_charge == 1: - # If there are only one or two atoms to draw, then determining the - # coordinates is trivial - if Natoms == 1: - self.coordinates[0,:] = [0.0, 0.0] - return self.coordinates - elif Natoms == 2: - self.coordinates[0,:] = [-0.5, 0.0] - self.coordinates[1,:] = [0.5, 0.0] - return self.coordinates - + + # If there are only one or two atoms to draw, then determining the + # coordinates is trivial + if Natoms == 1: + self.coordinates[0, :] = [0.0, 0.0] + return self.coordinates + elif Natoms == 2: + if atoms[0].isSurfaceSite(): + self.coordinates[0, :] = [0.0, -0.5] + self.coordinates[1, :] = [0.0, 0.5] + elif atoms[1].isSurfaceSite(): + self.coordinates[0, :] = [0.0, 0.5] + self.coordinates[1, :] = [0.0, -0.5] + else: + self.coordinates[0, :] = [-0.5, 0.0] + self.coordinates[1, :] = [0.5, 0.0] + return self.coordinates + + # Decide whether we can use RDKit or have to generate coordinates ourselves + for atom in self.molecule.atoms: + if atom.charge != 0: + useRDKit = False + break + else: # didn't break + useRDKit = True + + if not useRDKit: if len(self.cycles) > 0: # Cyclic molecule backbone = self.__findCyclicBackbone() @@ -350,7 +369,8 @@ def __generateCoordinates(self): else: angle = math.atan2(vector0[0], vector0[1]) - math.pi / 2 rot = numpy.array([[math.cos(angle), math.sin(angle)], [-math.sin(angle), math.cos(angle)]], numpy.float64) - coordinates = numpy.dot(coordinates, rot) + # need to keep self.coordinates and coordinates referring to the same object + self.coordinates = coordinates = numpy.dot(coordinates, rot) # Center backbone at origin xmin = numpy.min(coordinates[:,0]) @@ -372,11 +392,8 @@ def __generateCoordinates(self): # minimize likelihood of overlap self.__generateNeighborCoordinates(backbone) - return coordinates - else: - - # Use rdkit 2D coordinate generation: + # Use RDKit 2D coordinate generation: # Generate the RDkit molecule from the RDkit molecule, use geometry # in order to match the atoms in the rdmol with the atoms in the @@ -390,7 +407,7 @@ def __generateCoordinates(self): for atom in atoms: index = rdAtomIdx[atom] point = rdmol.GetConformer(0).GetAtomPosition(index) - coordinates[index,:]= [point.x*0.6, point.y*0.6] + coordinates[index,:] = [point.x*0.6, point.y*0.6] # RDKit generates some molecules more vertically than horizontally, # Especially linear ones. This will reflect any molecule taller than @@ -401,7 +418,27 @@ def __generateCoordinates(self): coordinates[:,0] = temp[:,1] coordinates[:,1] = temp[:,0] - return coordinates + # For surface species, rotate them so the site is at the bottom. + if self.molecule.containsSurfaceSite(): + if len(self.molecule.atoms) == 1: + return coordinates + for site in self.molecule.atoms: + if site.isSurfaceSite(): + break + else: + raise Exception("Can't find surface site") + if site.bonds: + adsorbate = site.bonds.keys()[0] + vector0 = coordinates[atoms.index(site), :] - coordinates[atoms.index(adsorbate), :] + angle = math.atan2(vector0[0], vector0[1]) - math.pi + rot = numpy.array([[math.cos(angle), math.sin(angle)], [-math.sin(angle), math.cos(angle)]], numpy.float64) + self.coordinates = coordinates = numpy.dot(coordinates, rot) + else: + # van der waals + index = atoms.index(site) + coordinates[index, 1] = min(coordinates[:, 1]) - 0.8 # just move the site down a bit + coordinates[index, 0] = coordinates[:, 0].mean() # and center it + def __findCyclicBackbone(self): """ @@ -1042,7 +1079,15 @@ def __renderBond(self, atom1, atom2, bond, cr): dv = math.sin(angle + math.pi / 2) if (self.symbols[atom1] != '' or \ self.symbols[atom2] != ''): - if bond.isTriple(): + if bond.isQuadruple(): + # Draw quadruple bond centered on bond axis + du *= 1.5; dv *= 1.5 + self.__drawLine(cr, x1 - du, y1 - dv, x2 - du, y2 - dv) + self.__drawLine(cr, x1 + du, y1 + dv, x2 + du, y2 + dv) + du *= 2.2; dv *= 2.2 + self.__drawLine(cr, x1 - du, y1 - dv, x2 - du, y2 - dv) + self.__drawLine(cr, x1 + du, y1 + dv, x2 + du, y2 + dv) + elif bond.isTriple(): # Draw triple bond centered on bond axis du *= 3; dv *= 3 self.__drawLine(cr, x1 - du, y1 - dv, x2 - du, y2 - dv) @@ -1083,6 +1128,11 @@ def __renderBond(self, atom1, atom2, bond, cr): du *= 3; dv *= 3; dx = 2 * dx / bondLength; dy = 2 * dy / bondLength self.__drawLine(cr, x1 - du + dx, y1 - dv + dy, x2 - du - dx, y2 - dv - dy) self.__drawLine(cr, x1 + du + dx, y1 + dv + dy, x2 + du - dx, y2 + dv - dy, dashed=True) + elif bond.isQuadruple(): + du *= 3; dv *= 3; dx = 2 * dx / bondLength; dy = 2 * dy / bondLength + self.__drawLine(cr, x1 - du + dx, y1 - dv + dy, x2 - du - dx, y2 - dv - dy) + self.__drawLine(cr, x1 + du + dx, y1 + dv + dy, x2 + du - dx, y2 + dv - dy) + self.__drawLine(cr, x1 + 2 * du + dx, y1 + 2 * dv + dy, x2 + 2 * du - dx, y2 + 2 * dv - dy) def __renderAtom(self, symbol, atom, x0, y0, cr, heavyFirst=True, drawLonePairs=False): """ @@ -1181,6 +1231,7 @@ def __renderAtom(self, symbol, atom, x0, y0, cr, heavyFirst=True, drawLonePairs= elif heavyAtom == 'Cl': cr.set_source_rgba(0.0, 1.0, 0.0, 1.0) elif heavyAtom == 'Br': cr.set_source_rgba(0.6, 0.2, 0.2, 1.0) elif heavyAtom == 'I': cr.set_source_rgba(0.5, 0.0, 0.5, 1.0) + elif heavyAtom == 'X': cr.set_source_rgba(0.5, 0.25, 0.5, 1.0) else: cr.set_source_rgba(0.0, 0.0, 0.0, 1.0) # Text itself diff --git a/rmgpy/molecule/drawTest.py b/rmgpy/molecule/drawTest.py index 817bc2789f..eeea28804f 100644 --- a/rmgpy/molecule/drawTest.py +++ b/rmgpy/molecule/drawTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/element.pxd b/rmgpy/molecule/element.pxd index ec50acefbb..e96ca277f4 100644 --- a/rmgpy/molecule/element.pxd +++ b/rmgpy/molecule/element.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/element.py b/rmgpy/molecule/element.py index 338e4599f1..4202e5b2e9 100644 --- a/rmgpy/molecule/element.py +++ b/rmgpy/molecule/element.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -30,10 +30,10 @@ """ This module defined the chemical elements available in RMG. Information for -each element is stored as attributes of an object of the :class:`Element` -class. +each element is stored as attributes of an object of the :class:`Element` +class. -Element objects for each chemical element (1-112) have also been declared as +Element objects for each chemical element (1-112) have also been declared as module-level variables, using each element's symbol as its variable name. The :meth:`getElement` method can also be used to retrieve the :class:`Element` object associated with an atomic number or symbol. Generally applications will @@ -44,6 +44,7 @@ import cython from rdkit.Chem import GetPeriodicTable from rmgpy.exceptions import ElementError +from rmgpy.quantity import Quantity ################################################################################ @@ -63,11 +64,11 @@ class Element: `isotope` ``int`` The isotope integer of the element `chemkinName` ``str`` The chemkin compatible representation of the element ============= =============== ================================================ - + This class is specifically for properties that all atoms of the same element share. Ideally there is only one instance of this class for each element. """ - + def __init__(self, number, symbol, name, mass, isotope=-1, chemkinName=None): self.number = number self.symbol = intern(symbol) @@ -75,19 +76,22 @@ def __init__(self, number, symbol, name, mass, isotope=-1, chemkinName=None): self.mass = mass self.isotope = isotope self.chemkinName = chemkinName or self.name - try: - self.covRadius = _rdkit_periodic_table.GetRcovalent(symbol) - except RuntimeError: - import logging - logging.error("RDkit doesn't know element {0} so covalent radius unknown".format(symbol)) + if symbol == 'X': self.covRadius = 0 + else: + try: + self.covRadius = _rdkit_periodic_table.GetRcovalent(symbol) + except RuntimeError: + import logging + logging.error("RDkit doesn't know element {0} so covalent radius unknown".format(symbol)) + self.covRadius = 0 def __str__(self): """ Return a human-readable string representation of the object. """ return self.symbol - + def __repr__(self): """ Return a representation that can be used to reconstruct the object. @@ -100,30 +104,34 @@ def __reduce__(self): """ return (Element, (self.number, self.symbol, self.name, self.mass, self.isotope)) + class PeriodicSystem(object): """ - Collects hard-coded information of elements in periodic table. + Collects hard-coded information of elements in periodic table. Currently it has static attributes: - `valences`: the number of bonds an element is able to form around it. + `valences`: the number of bonds an element is able to form around it. `valence_electrons`: the number of electrons in the outermost shell of the element that can participate in bond formation. for instance, `S` has 6 outermost electrons (valence_electrons) - but 4 of them form lone pairs, the remaining 2 electrons can form bonds so the normal valence + but 4 of them form lone pairs, the remaining 2 electrons can form bonds so the normal valence for `S` is 2. `lone_pairs`: the number of lone pairs an element has 'electronegativity': The atom's electronegativity (how well can an atom attract electrons), taken from https://sciencenotes.org/list-of-electronegativity-values-of-the-elements/ isotops of the same element may have slight different electronegativities, which is not reflected below """ - - valences = {'H': 1, 'He': 0, 'C': 4, 'N': 3, 'O': 2, 'F': 1, 'Ne': 0, 'Si': 4, 'S': 2, 'Cl': 1, 'Ar': 0, 'I': 1} - valence_electrons = {'H': 1, 'He': 2, 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 8, 'Si': 4, 'S': 6, 'Cl': 7, 'Ar': 8, 'I': 7} - lone_pairs = {'H': 0, 'He': 1, 'C': 0, 'N': 1, 'O': 2, 'F': 3, 'Ne': 4, 'Si': 0, 'S': 2, 'Cl': 3, 'Ar': 4, 'I': 3} + valences = {'H': 1, 'He': 0, 'C': 4, 'N': 3, 'O': 2, 'F': 1, 'Ne': 0, + 'Si': 4, 'S': 2, 'Cl': 1, 'Ar': 0, 'I': 1, 'X':4} + valence_electrons = {'H': 1, 'He': 2, 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 8, + 'Si': 4, 'S': 6, 'Cl': 7, 'Ar': 8, 'I': 7, 'X':4} + lone_pairs = {'H': 0, 'He': 1, 'C': 0, 'N': 1, 'O': 2, 'F': 3, 'Ne': 4, + 'Si': 0, 'S': 2, 'Cl': 3, 'Ar': 4, 'I': 3, 'X':0} electronegativity = {'H': 2.20, 'D': 2.20, 'T': 2.20, 'C': 2.55, 'C13': 2.55, 'N': 3.04, 'O': 3.44, 'O18': 3.44, - 'F': 3.98, 'Si': 1.90, 'S': 2.58, 'Cl': 3.16, 'I': 2.66} + 'F': 3.98, 'Si': 1.90, 'S': 2.58, 'Cl': 3.16, 'I': 2.66, 'X': 0.0} ################################################################################ + def getElement(value, isotope=-1): """ Return the :class:`Element` object corresponding to the given parameter @@ -158,11 +166,15 @@ def getElement(value, isotope=-1): # Declare an instance of each element (1 to 112) # The variable names correspond to each element's symbol # The elements are sorted by increasing atomic number and grouped by period -# Recommended IUPAC nomenclature is used throughout (including 'aluminium' and +# Recommended IUPAC nomenclature is used throughout (including 'aluminium' and # 'caesium') + +# Surface site +X = Element(0, 'X', 'surface_site' , 0.0) + # Period 1 -#: Hydrogen +# Hydrogen H = Element(1, 'H' , 'hydrogen' , 0.00100794) D = Element(1, 'H' , 'deuterium' , 0.002014101, 2, 'D') T = Element(1, 'H' , 'tritium' , 0.003016049, 3, 'T') @@ -206,7 +218,7 @@ def getElement(value, isotope=-1): Ga = Element(31, 'Ga', 'gallium' , 0.069723) Ge = Element(32, 'Ge', 'germanium' , 0.07264) As = Element(33, 'As', 'arsenic' , 0.07492160) -Se = Element(34, 'Se', 'selenium' , 0.07896) +Se = Element(34, 'Se', 'selenium' , 0.07896) Br = Element(35, 'Br', 'bromine' , 0.079904) Kr = Element(36, 'Kr', 'krypton' , 0.083798) @@ -294,6 +306,7 @@ def getElement(value, isotope=-1): # A list of the elements, sorted by increasing atomic number elementList = [ + X, H, D, T, He, Li, Be, B, C, C13, N, O, O18, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, @@ -302,3 +315,33 @@ def getElement(value, isotope=-1): Cs, Ba, La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au, Hg, Tl, Pb, Bi, Po, At, Rn, Fr, Ra, Ac, Th, Pa, U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr, Rf, Db, Sg, Bh, Hs, Mt, Ds, Rg, Cn ] + +#Bond Dissociation Energies +#Reference: Huheey, pps. A-21 to A-34; T.L. Cottrell, "The Strengths of Chemical Bonds," 2nd ed., Butterworths, London, 1958; B. deB. Darwent, "National Standard Reference Data Series," National Bureau of Standards, No. 31, Washington, DC, 1970; S.W. Benson, J. Chem. Educ., 42, 502 (1965). +#(C,C,1.5) was taken from an unsourced table that had similar values to those used below, should be replaced if a sourced value becomes available +BDEDict = {('H','H',1.0):(432.0,'kJ/mol'),('H','C',1):(411.0,'kJ/mol'), + ('H','N',1):(386.0,'kJ/mol'), ('H','O',1.0):(459.0,'kJ/mol'), + ('H','S',1):(363.0,'kJ/mol'), ('H','Cl',1): (428.0,'kJ/mol'), + ('C','C',1):(346.0,'kJ/mol'), ('C','C',2):(602.0,'kJ/mol'), + ('C','C',3):(835.0,'kJ/mol'), ('C','Si',1):(318.0,'kJ/mol'), + ('C','N',1): (305.0,'kJ/mol'), ('C','N',2):(615.0,'kJ/mol'), + ('C','N',3):(887.0,'kJ/mol'), ('C','O',1):(358.0,'kJ/mol'), + ('C','O',2): (799.0,'kJ/mol'), ('C','O',3):(1072.0,'kJ/mol'), + ('C','S',1) : (272.0,'kJ/mol'), ('C','S',2):(573.0,'kJ/mol'), + ('C','Cl',1): (327.0,'kJ/mol'), ('Si','Si',1): (222.0,'kJ/mol'), + ('Si','N',1): (355.0,'kJ/mol'), ('Si','O',1):(452.0,'kJ/mol'), + ('Si','S',1):(293.0,'kJ/mol'), ('Si','Cl',1): (381.0,'kJ/mol'), + ('N','N',1): (167.0,'kJ/mol'), ('N','N',2) : (418.0,'kJ/mol'), + ('N','N',3) : (942.0,'kJ/mol'), ('N','O',1):(201.0,'kJ/mol'), + ('N','O',2) : (607.0,'kJ/mol'), ('N','Cl',1): (313.0,'kJ/mol'), + ('O','O',1) : (142.0, 'kJ/mol'), ('O','O',2): (494.0,'kJ/mol'), + ('S','O',2) : (522.0, 'kJ/mol'), ('S','S',1) : (226.0,'kJ/mol'), + ('S','S',2) : (425.0,'kJ/mol'), ('S','Cl',1) : (255.0,'kJ/mol'), + ('Cl','Cl',1) : (240.0, 'kJ/mol'), ('C','C',1.5): (518.0,'kJ/mol'), + ('O','S',1): (265.0,'kJ/mol')} + +BDEs = {} +for key,value in BDEDict.iteritems(): + q = Quantity(value).value_si + BDEs[(key[0],key[1],key[2])] = q + BDEs[(key[1],key[0],key[2])] = q diff --git a/rmgpy/molecule/elementTest.py b/rmgpy/molecule/elementTest.py index fae99fa5c9..4cb4a8e619 100644 --- a/rmgpy/molecule/elementTest.py +++ b/rmgpy/molecule/elementTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -49,6 +49,7 @@ def setUp(self): A function run before each unit test in this class. """ self.element = rmgpy.molecule.element.C + self.element_x = rmgpy.molecule.element.X def testPickle(self): """ @@ -79,6 +80,8 @@ def testGetElement(self): """ self.assertTrue(rmgpy.molecule.element.getElement(6) is self.element) self.assertTrue(rmgpy.molecule.element.getElement('C') is self.element) + self.assertTrue(rmgpy.molecule.element.getElement(0) is self.element_x) + self.assertTrue(rmgpy.molecule.element.getElement('X') is self.element_x) def testGetElementIsotope(self): """ diff --git a/rmgpy/molecule/filtration.py b/rmgpy/molecule/filtration.py index aa8fdb3b25..4c70ab63dd 100644 --- a/rmgpy/molecule/filtration.py +++ b/rmgpy/molecule/filtration.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/filtrationTest.py b/rmgpy/molecule/filtrationTest.py index 3ea5105e59..74b4c14488 100644 --- a/rmgpy/molecule/filtrationTest.py +++ b/rmgpy/molecule/filtrationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/graph.pxd b/rmgpy/molecule/graph.pxd index 5df91402ea..cfa9ea1d52 100644 --- a/rmgpy/molecule/graph.pxd +++ b/rmgpy/molecule/graph.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -40,7 +40,7 @@ cdef class Vertex(object): cpdef Vertex copy(self) - cpdef bint equivalent(self, Vertex other) except -2 + cpdef bint equivalent(self, Vertex other, bint strict=?) except -2 cpdef bint isSpecificCaseOf(self, Vertex other) except -2 @@ -70,7 +70,7 @@ cdef Vertex _getEdgeVertex1(Edge edge) cdef Vertex _getEdgeVertex2(Edge edge) -cdef class Graph: +cdef class Graph(object): cdef public list vertices @@ -110,9 +110,9 @@ cdef class Graph: cpdef restore_vertex_order(self) - cpdef bint isIsomorphic(self, Graph other, dict initialMap=?, bint saveOrder=?) except -2 + cpdef bint isIsomorphic(self, Graph other, dict initialMap=?, bint saveOrder=?, bint strict=?) except -2 - cpdef list findIsomorphism(self, Graph other, dict initialMap=?, bint saveOrder=?) + cpdef list findIsomorphism(self, Graph other, dict initialMap=?, bint saveOrder=?, bint strict=?) cpdef bint isSubgraphIsomorphic(self, Graph other, dict initialMap=?, bint saveOrder=?) except -2 @@ -156,6 +156,6 @@ cdef class Graph: cpdef list getLargestRing(self, Vertex vertex) - cpdef bint isMappingValid(self, Graph other, dict mapping, bint equivalent=?) except -2 + cpdef bint isMappingValid(self, Graph other, dict mapping, bint equivalent=?, bint strict=?) except -2 cpdef list get_edges_in_cycle(self, list vertices, bint sort=?) diff --git a/rmgpy/molecule/graph.pyx b/rmgpy/molecule/graph.pyx index da60b36d19..4a0c3c3ae1 100644 --- a/rmgpy/molecule/graph.pyx +++ b/rmgpy/molecule/graph.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -95,7 +95,7 @@ cdef class Vertex(object): new = Vertex() return new - cpdef bint equivalent(self, Vertex other) except -2: + cpdef bint equivalent(self, Vertex other, bint strict=True) except -2: """ Return :data:`True` if two vertices `self` and `other` are semantically equivalent, or :data:`False` if not. You should reimplement this @@ -205,7 +205,7 @@ cdef Vertex _getEdgeVertex1(Edge edge): cdef Vertex _getEdgeVertex2(Edge edge): return edge.vertex2 -cdef class Graph: +cdef class Graph(object): """ A graph data type. The vertices of the graph are stored in a list `vertices`; this provides a consistent traversal order. A single edge can @@ -495,20 +495,30 @@ cdef class Graph: else: self.vertices = self.ordered_vertices - cpdef bint isIsomorphic(self, Graph other, dict initialMap=None, bint saveOrder=False) except -2: + cpdef bint isIsomorphic(self, Graph other, dict initialMap=None, bint saveOrder=False, bint strict=True) except -2: """ Returns :data:`True` if two graphs are isomorphic and :data:`False` otherwise. Uses the VF2 algorithm of Vento and Foggia. + + Args: + initialMap (dict, optional): initial atom mapping to use + saveOrder (bool, optional): if ``True``, reset atom order after performing atom isomorphism + strict (bool, optional): if ``False``, perform isomorphism ignoring electrons """ - return vf2.isIsomorphic(self, other, initialMap, saveOrder=saveOrder) + return vf2.isIsomorphic(self, other, initialMap, saveOrder=saveOrder, strict=strict) - cpdef list findIsomorphism(self, Graph other, dict initialMap=None, bint saveOrder=False): + cpdef list findIsomorphism(self, Graph other, dict initialMap=None, bint saveOrder=False, bint strict=True): """ Returns :data:`True` if `other` is subgraph isomorphic and :data:`False` otherwise, and the matching mapping. Uses the VF2 algorithm of Vento and Foggia. + + Args: + initialMap (dict, optional): initial atom mapping to use + saveOrder (bool, optional): if ``True``, reset atom order after performing atom isomorphism + strict (bool, optional): if ``False``, perform isomorphism ignoring electrons """ - return vf2.findIsomorphism(self, other, initialMap, saveOrder=saveOrder) + return vf2.findIsomorphism(self, other, initialMap, saveOrder=saveOrder, strict=strict) cpdef bint isSubgraphIsomorphic(self, Graph other, dict initialMap=None, bint saveOrder=False) except -2: """ @@ -1065,25 +1075,28 @@ cdef class Graph: return longest_cycle - cpdef bint isMappingValid(self, Graph other, dict mapping, bint equivalent=True) except -2: + cpdef bint isMappingValid(self, Graph other, dict mapping, bint equivalent=True, bint strict=True) except -2: """ Check that a proposed `mapping` of vertices from `self` to `other` is valid by checking that the vertices and edges involved in the - mapping are mutually equivalent. If equivalent is true it checks - if atoms and edges are equivalent, if false it checks if they - are specific cases of each other. + mapping are mutually equivalent. If equivalent is ``True`` it checks + if atoms and edges are equivalent, if ``False`` it checks if they + are specific cases of each other. If strict is ``True``, electrons + and bond orders are considered, and ignored if ``False``. """ cdef Vertex vertex1, vertex2 cdef list vertices1, vertices2 cdef bint selfHasEdge, otherHasEdge cdef int i, j - - method = 'equivalent' if equivalent else 'isSpecificCaseOf' - + # Check that the mapped pairs of vertices compare True for vertex1, vertex2 in mapping.items(): - if not getattr(vertex1,method)(vertex2): - return False + if equivalent: + if not vertex1.equivalent(vertex2, strict=strict): + return False + else: + if not vertex1.isSpecificCaseOf(vertex2): + return False # Check that any edges connected mapped vertices are equivalent vertices1 = mapping.keys() @@ -1094,10 +1107,18 @@ cdef class Graph: otherHasEdge = other.hasEdge(vertices2[i], vertices2[j]) if selfHasEdge and otherHasEdge: # Both graphs have the edge, so we must check it for equivalence - edge1 = self.getEdge(vertices1[i], vertices1[j]) - edge2 = other.getEdge(vertices2[i], vertices2[j]) - if not getattr(edge1,method)(edge2): - return False + if strict: + edge1 = self.getEdge(vertices1[i], vertices1[j]) + edge2 = other.getEdge(vertices2[i], vertices2[j]) + if equivalent: + if not edge1.equivalent(edge2): + return False + else: + if not edge1.isSpecificCaseOf(edge2): + return False + elif not equivalent and selfHasEdge and not otherHasEdge: + #in the subgraph case self can have edges other doesn't have + continue elif selfHasEdge or otherHasEdge: # Only one of the graphs has the edge, so the mapping must be invalid return False diff --git a/rmgpy/molecule/graphTest.py b/rmgpy/molecule/graphTest.py index 9513b02c52..266b3b35fe 100644 --- a/rmgpy/molecule/graphTest.py +++ b/rmgpy/molecule/graphTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -427,6 +427,47 @@ def test_isomorphism(self): self.assertTrue(graph2.isIsomorphic(graph1)) self.assertTrue(graph2.isSubgraphIsomorphic(graph1)) + + def test_isomorphism_disconnected(self): + """ + Check the graph isomorphism for broken graphs. + + This tries to match graphs with a missing bond, + eg. [ 0-1-2-3-4 5 ] should match [ 0-1-2-3-4 5 ] + """ + + vertices1 = [Vertex() for i in range(6)] + edges1 = [ + Edge(vertices1[0], vertices1[1]), + Edge(vertices1[1], vertices1[2]), + Edge(vertices1[2], vertices1[3]), + Edge(vertices1[3], vertices1[4]), + #Edge(vertices1[4], vertices1[5]), + ] + + vertices2 = [Vertex() for i in range(6)] + edges2 = [ + Edge(vertices2[0], vertices2[1]), + Edge(vertices2[1], vertices2[2]), + Edge(vertices2[2], vertices2[3]), + Edge(vertices2[3], vertices2[4]), + #Edge(vertices2[4], vertices2[5]), + ] + + graph1 = Graph() + for vertex in vertices1: graph1.addVertex(vertex) + for edge in edges1: graph1.addEdge(edge) + + graph2 = Graph() + for vertex in vertices2: graph2.addVertex(vertex) + for edge in edges2: graph2.addEdge(edge) + + self.assertTrue(graph1.isIsomorphic(graph2)) + self.assertTrue(graph1.isSubgraphIsomorphic(graph2)) + self.assertTrue(graph2.isIsomorphic(graph1)) + self.assertTrue(graph2.isSubgraphIsomorphic(graph1)) + self.assertTrue(len(graph1.findSubgraphIsomorphisms(graph2)) > 0) + def test_subgraphIsomorphism(self): """ Check the subgraph isomorphism functions. diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 279ce9429b..b06a49f10a 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -43,6 +43,7 @@ cdef class GroupAtom(Vertex): cdef public list reg_dim_atm cdef public list reg_dim_u + cdef public list reg_dim_r cpdef Vertex copy(self) @@ -62,14 +63,20 @@ cdef class GroupAtom(Vertex): cpdef applyAction(self, list action) - cpdef bint equivalent(self, Vertex other) except -2 + cpdef bint equivalent(self, Vertex other, bint strict=?) except -2 cpdef bint isSpecificCaseOf(self, Vertex other) except -2 + cpdef bint isSurfaceSite(self) except -2 + cpdef bint isOxygen(self) cpdef bint isSulfur(self) + cpdef bint isNitrogen(self) + + cpdef bint isCarbon(self) + cpdef list countBonds(self, wildcards = ?) cpdef bint hasWildcards(self) @@ -139,6 +146,8 @@ cdef class Group(Graph): cpdef removeBond(self, GroupBond bond) + cpdef removeVanDerWaalsBonds(self) + cpdef sortAtoms(self) cpdef list sortByConnectivity(self, list atomList) @@ -163,9 +172,9 @@ cdef class Group(Graph): cpdef update_charge(self) - cpdef bint isIsomorphic(self, Graph other, dict initialMap=?, bint saveOrder=?) except -2 + cpdef bint isIsomorphic(self, Graph other, dict initialMap=?, bint saveOrder=?, bint strict=?) except -2 - cpdef list findIsomorphism(self, Graph other, dict initialMap=?, bint saveOrder=?) + cpdef list findIsomorphism(self, Graph other, dict initialMap=?, bint saveOrder=?, bint strict=?) cpdef bint isSubgraphIsomorphic(self, Graph other, dict initialMap=?, bint generateInitialMap=?, bint saveOrder=?) except -2 @@ -173,6 +182,10 @@ cdef class Group(Graph): cpdef bint isIdentical(self, Graph other, bint saveOrder=?) + cpdef bint isSurfaceSite(self) except -2 + + cpdef bint containsSurfaceSite(self) except -2 + cpdef bint isAromaticRing(self) cpdef bint standardizeAtomType(self) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index b269559a33..0dcf629d94 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -64,6 +64,7 @@ class GroupAtom(Vertex): `props` ``dict`` Dictionary for storing additional atom properties `reg_dim_atm` ``list`` List of atom types that are free dimensions in tree optimization `reg_dim_u` ``list`` List of unpaired electron numbers that are free dimensions in tree optimization + `reg_dim_r` ``list`` List of inRing values that are free dimensions in tree optimization =================== =================== ==================================== Each list represents a logical OR construct, i.e. an atom will match the @@ -86,8 +87,9 @@ def __init__(self, atomType=None, radicalElectrons=None, charge=None, label='', self.props = props or {} - self.reg_dim_atm = [] - self.reg_dim_u = [] + self.reg_dim_atm = [[],[]] + self.reg_dim_u = [[],[]] + self.reg_dim_r = [[],[]] def __reduce__(self): @@ -170,6 +172,9 @@ def __formBond(self, order): where `order` specifies the order of the forming bond, and should be 1 (since we only allow forming of single bonds). """ + if order == 0: + # no change to atom types! + return if order != 1: raise ActionError('Unable to update GroupAtom due to FORM_BOND action: Invalid order "{0}".'.format(order)) atomType = [] @@ -186,6 +191,9 @@ def __breakBond(self, order): where `order` specifies the order of the breaking bond, and should be 1 (since we only allow breaking of single bonds). """ + if order == 0: + # no change to atom types! + return if order != 1: raise ActionError('Unable to update GroupAtom due to BREAK_BOND action: Invalid order "{0}".'.format(order)) atomType = [] @@ -320,7 +328,7 @@ def applyAction(self, action): else: raise ActionError('Unable to update GroupAtom: Invalid action {0}".'.format(action)) - def equivalent(self, other): + def equivalent(self, other, strict=True): """ Returns ``True`` if `other` is equivalent to `self` or ``False`` if not, where `other` can be either an :class:`Atom` or an :class:`GroupAtom` @@ -329,6 +337,8 @@ def equivalent(self, other): """ cython.declare(group=GroupAtom) + if not strict: + raise NotImplementedError('There is currently no implementation of the strict argument for Group objects.') if not isinstance(other, GroupAtom): # Let the equivalent method of other handle it # We expect self to be an Atom object, but can't test for it here @@ -432,7 +442,7 @@ def isSpecificCaseOf(self, other): return False else: if group.lonePairs: return False - #Each charge in self must have an equivalent in other + # Each charge in self must have an equivalent in other if self.charge: for charge1 in self.charge: if group.charge: @@ -452,33 +462,51 @@ def isSpecificCaseOf(self, other): # Otherwise self is in fact a specific case of other return True + def isSurfaceSite(self): + """ + Return ``True`` if the atom represents a surface site or ``False`` if not. + """ + siteType = atomTypes['X'] + return all([s.isSpecificCaseOf(siteType) for s in self.atomType]) + def isOxygen(self): """ - Return ``True`` if the atom represents an oxygen atom or ``False`` if - not. + Return ``True`` if the atom represents an oxygen atom or ``False`` if not. """ allOxygens = [atomTypes['O']] + atomTypes['O'].specific - checkList=[x in allOxygens for x in self.atomType] - + checkList = [x in allOxygens for x in self.atomType] return all(checkList) def isSulfur(self): """ - Return ``True`` if the atom represents an sulfur atom or ``False`` if - not. + Return ``True`` if the atom represents an sulfur atom or ``False`` if not. """ allSulfur = [atomTypes['S']] + atomTypes['S'].specific - checkList=[x in allSulfur for x in self.atomType] + checkList = [x in allSulfur for x in self.atomType] + return all(checkList) + def isNitrogen(self): + """ + Return ``True`` if the atom represents an sulfur atom or ``False`` if not. + """ + allNitrogen = [atomTypes['N']] + atomTypes['N'].specific + checkList = [x in allNitrogen for x in self.atomType] + return all(checkList) + + def isCarbon(self): + """ + Return ``True`` if the atom represents an sulfur atom or ``False`` if not. + """ + allCarbon = [atomTypes['C']] + atomTypes['C'].specific + checkList = [x in allCarbon for x in self.atomType] return all(checkList) def hasWildcards(self): """ Return ``True`` if the atom has wildcards in any of the attributes: - atomtype, electronpairs, lone pairs, charge, and bond order. Returns + atomtype, radical electrons, lone pairs, charge, and bond order. Returns ''False'' if no attribute has wildcards. """ - if len(self.atomType) > 1: return True elif len(self.radicalElectrons) > 1 or len(self.radicalElectrons) == 0: @@ -488,7 +516,6 @@ def hasWildcards(self): for bond in self.bonds.values(): if len(bond.order) > 1: return True - return False def countBonds(self, wildcards = False): @@ -498,8 +525,8 @@ def countBonds(self, wildcards = False): If the argument wildcards is turned off then any bonds with multiple options for bond orders will not be counted """ - #count up number of bonds - single = 0; rDouble = 0; oDouble = 0; sDouble = 0; triple = 0; benzene = 0 + # count up number of bonds + single = 0; rDouble = 0; oDouble = 0; sDouble = 0; triple = 0; quadruple = 0; benzene = 0 for atom2, bond12 in self.bonds.iteritems(): if not wildcards and len(bond12.order) > 1: continue @@ -515,11 +542,13 @@ def countBonds(self, wildcards = False): # rDouble is for double bonds NOT to oxygen or Sulfur rDouble += 1 if bond12.isTriple(wildcards = True): triple += 1 + if bond12.isQuadruple(wildcards=True): quadruple += 1 if bond12.isBenzene(wildcards = True): benzene += 1 allDouble = rDouble + oDouble + sDouble - return [single, allDouble, rDouble, oDouble, sDouble, triple, benzene] + # Warning: some parts of code assume this matches precisely the list returned by getFeatures() + return [single, allDouble, rDouble, oDouble, sDouble, triple, quadruple, benzene] def makeSampleAtom(self): """ @@ -538,15 +567,18 @@ def makeSampleAtom(self): defaultLonePairs={'H': 0, 'D': 0, 'T': 0, - 'He':1, + 'He': 1, 'C': 0, 'O': 2, 'N': 1, 'Si':0, 'S': 2, - 'Ne':4, - 'Cl':3, - 'Ar':4, + 'Ne': 4, + 'Cl': 3, + 'F': 3, + 'I': 3, + 'Ar': 4, + 'X': 0, } for elementLabel in allElements: @@ -619,7 +651,7 @@ def __init__(self, atom1, atom2, order=None): else: self.order = order or [] - self.reg_dim = [] + self.reg_dim = [[],[]] def __str__(self): """ @@ -658,9 +690,13 @@ def getOrderStr(self): values.append('D') elif value == 3: values.append('T') + elif value == 4: + values.append('Q') elif value == 1.5: values.append('B') elif value == 0: + values.append('vdW') + elif value == 0.1: values.append('H') else: raise TypeError('Bond order number {} is not hardcoded as a string'.format(value)) @@ -679,10 +715,14 @@ def setOrderStr(self, newOrder): values.append(2) elif value == 'T': values.append(3) + elif value == 'Q': + values.append(4) + elif value == 'vdW': + values.append(0) elif value == 'B': values.append(1.5) elif value == 'H': - values.append(0) + values.append(0.1) else: # try to see if an float disguised as a string was input by mistake try: @@ -752,6 +792,37 @@ def isTriple(self, wildcards = False): else: return abs(self.order[0]-3) <= 1e-9 and len(self.order) == 1 + def isQuadruple(self, wildcards = False): + """ + Return ``True`` if the bond represents a quadruple bond or ``False`` if + not. If `wildcards` is ``False`` we return False anytime there is more + than one bond order, otherwise we return ``True`` if any of the options + are quadruple. + """ + if wildcards: + for order in self.order: + if abs(order-4) <= 1e-9: + return True + else: return False + else: + return abs(self.order[0]-4) <= 1e-9 and len(self.order) == 1 + + def isVanDerWaals(self, wildcards = False): + """ + Return ``True`` if the bond represents a van der Waals bond or ``False`` if + not. If `wildcards` is ``False`` we return False anytime there is more + than one bond order, otherwise we return ``True`` if any of the options + are van der Waals. + """ + if wildcards: + for order in self.order: + if abs(order[0]) <= 1e-9: + return True + else: + return False + else: + return abs(self.order[0]) <= 1e-9 and len(self.order) == 1 + def isBenzene(self, wildcards = False): """ Return ``True`` if the bond represents a benzene bond or ``False`` if @@ -789,7 +860,7 @@ def __changeBond(self, order): in bond order. `order` is normally 1 or -1, but can be any value """ newOrder = [value + order for value in self.order] - if any([value < 0 or value > 3 for value in newOrder]): + if any([value < 0 or value > 4 for value in newOrder]): raise ActionError('Unable to update Bond due to CHANGE_BOND action: Invalid resulting order "{0}".'.format(newOrder)) # Change any modified benzene orders to the appropriate stable order newOrder = set(newOrder) @@ -908,7 +979,10 @@ def __init__(self, atoms=None, props=None, multiplicity=None): self.elementCount = {} self.radicalCount = -1 self.update() - + + def __deepcopy__(self, memo): + return self.copy(deep=True) + def __reduce__(self): """ A helper function used when pickling an object. @@ -947,9 +1021,18 @@ def draw(self, format): img = graph.create(prog='neato', format=format) return img - def __getAtoms(self): return self.vertices - def __setAtoms(self, atoms): self.vertices = atoms - atoms = property(__getAtoms, __setAtoms) + @property + def atoms(self): + """ + List of atoms contained in the current molecule. + + Renames the inherited vertices attribute of :class:`Graph`. + """ + return self.vertices + + @atoms.setter + def atoms(self, atoms): + self.vertices = atoms def addAtom(self, atom): """ @@ -990,6 +1073,20 @@ def hasBond(self, atom1, atom2): """ return self.hasEdge(atom1, atom2) + def containsSurfaceSite(self): + """ + Returns ``True`` iff the group contains an 'X' surface site. + """ + cython.declare(atom=GroupAtom) + for atom in self.atoms: + if atom.isSurfaceSite(): + return True + return False + + def isSurfaceSite(self): + "Returns ``True`` iff the group is nothing but a surface site 'X'." + return len(self.atoms) == 1 and self.atoms[0].isSurfaceSite() + def removeAtom(self, atom): """ Remove `atom` and all bonds associated with it from the graph. Does @@ -1006,6 +1103,16 @@ def removeBond(self, bond): """ return self.removeEdge(bond) + def removeVanDerWaalsBonds(self): + """ + Remove all bonds that are definitely only van der Waals bonds. + """ + cython.declare(atom=GroupAtom, bond=GroupBond) + for atom in self.atoms: + for bond in atom.edges.values(): + if bond.isVanDerWaals(wildcards=False): + self.removeBond(bond) + def sortAtoms(self): """ Sort the atoms in the graph. This can make certain operations, e.g. @@ -1110,7 +1217,7 @@ def split(self): return molecules - def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): + def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None, Nsplits=None): """ generate all allowed group extensions and their complements note all atomtypes except for elements and R/R!H's must be removed @@ -1120,10 +1227,12 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): extents = [] - Nsplits = len(self.split()) + if Nsplits is None: + Nsplits = len(self.split()) + #generate appropriate R and R!H if R is None: - R = ['H','C','N','O','Si','S'] #set of possible R elements/atoms + R = ['H','C','N','O','Si','S','Cl'] #set of possible R elements/atoms R = [atomTypes[x] for x in R] Rbonds = [1,2,3,1.5] @@ -1137,7 +1246,7 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): if atmInd is None: for i,atm in enumerate(atoms): typ = atm.atomType - if atm.reg_dim_atm == []: + if atm.reg_dim_atm[0] == []: if len(typ) == 1: if typ[0].label == 'R': extents.extend(self.specifyAtomExtensions(i,basename,R)) #specify types of atoms @@ -1148,12 +1257,12 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): else: if len(typ) == 1: if typ[0].label == 'R': - extents.extend(self.specifyAtomExtensions(i,basename,atm.reg_dim_atm)) #specify types of atoms + extents.extend(self.specifyAtomExtensions(i,basename,atm.reg_dim_atm[0])) #specify types of atoms elif typ[0].label == 'R!H': - extents.extend(self.specifyAtomExtensions(i,basename,list(set(atm.reg_dim_atm) & set(R)))) + extents.extend(self.specifyAtomExtensions(i,basename,list(set(atm.reg_dim_atm[0]) & set(R)))) else: - extents.extend(self.specifyAtomExtensions(i,basename,list(set(typ) & set(atm.reg_dim-atm)))) - if atm.reg_dim_u == []: + extents.extend(self.specifyAtomExtensions(i,basename,list(set(typ) & set(atm.reg_dim_atm[0])))) + if atm.reg_dim_u[0] == []: if len(atm.radicalElectrons) != 1: if len(atm.radicalElectrons) == 0: extents.extend(self.specifyUnpairedExtensions(i,basename,Run)) @@ -1162,22 +1271,22 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): else: if len(atm.radicalElectrons) != 1: if len(atm.radicalElectrons) == 0: - extents.extend(self.specifyUnpairedExtensions(i,basename,atm.reg_dim_u)) + extents.extend(self.specifyUnpairedExtensions(i,basename,atm.reg_dim_u[0])) else: - extents.extend(self.specifyUnpairedExtensions(i,basename,list(set(atm.radicalElectrons) & set(atm.reg_dim_u)))) + extents.extend(self.specifyUnpairedExtensions(i,basename,list(set(atm.radicalElectrons) & set(atm.reg_dim_u[0])))) + if atm.reg_dim_r[0] == [] and not 'inRing' in atm.props.keys(): + extents.extend(self.specifyRingExtensions(i,basename)) + extents.extend(self.specifyExternalNewBondExtensions(i,basename,Rbonds)) for j,atm2 in enumerate(atoms): if j 1 and bd.reg_dim == []: + if len(bd.order) > 1 and bd.reg_dim[0] == []: extents.extend(self.specifyBondExtensions(i,j,basename,bd.order)) elif len(bd.order) > 1: - y = set(bd.order) - z = set(bd.reg_dim) - x = list(y-z) - extents.extend(self.specifyBondExtensions(i,j,basename,x)) + extents.extend(self.specifyBondExtensions(i,j,basename,bd.reg_dim[0])) elif atmInd is not None and atmInd2 is not None: #if both atmInd and atmInd2 are defined only look at the bonds between them i = atmInd @@ -1188,16 +1297,16 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): extents.extend(self.specifyInternalNewBondExtensions(i,j,Nsplits,basename,Rbonds)) if self.hasBond(atm,atm2): bd = self.getBond(atm,atm2) - if len(bd.order) > 1 and bd.reg_dim == []: + if len(bd.order) > 1 and bd.reg_dim[0] == []: extents.extend(self.specifyBondExtensions(i,j,basename,bd.order)) elif len(bd.order) > 1: - extents.extend(self.specifyBondExtensions(i,j,basename,list(set(bd.order)-set(bd.reg_dim)))) + extents.extend(self.specifyBondExtensions(i,j,basename,bd.reg_dim[0])) elif atmInd is not None: #look at the atom at atmInd i = atmInd atm = atoms[i] typ = atm.atomType - if atm.reg_dim_atm == []: + if atm.reg_dim_atm[0] == []: if len(typ) == 1: if typ[0].label == 'R': extents.extend(self.specifyAtomExtensions(i,basename,R)) #specify types of atoms @@ -1208,11 +1317,11 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): else: if len(typ) == 1: if typ[0].label == 'R': - extents.extend(self.specifyAtomExtensions(i,basename,atm.reg_dim_atm)) #specify types of atoms + extents.extend(self.specifyAtomExtensions(i,basename,atm.reg_dim_atm[0])) #specify types of atoms elif typ[0].label == 'R!H': - extents.extend(self.specifyAtomExtensions(i,basename,list(set(atm.reg_dim_atm) & set(R)))) + extents.extend(self.specifyAtomExtensions(i,basename,list(set(atm.reg_dim_atm[0]) & set(R)))) else: - extents.extend(self.specifyAtomExtensions(i,basename,list(set(typ) & set(atm.reg_dim-atm)))) + extents.extend(self.specifyAtomExtensions(i,basename,list(set(typ) & set(atm.reg_dim_atm[0])))) if atm.reg_dim_u == []: if len(atm.radicalElectrons) != 1: if len(atm.radicalElectrons) == 0: @@ -1222,9 +1331,12 @@ def getExtensions(self,R=None,basename='',atmInd=None, atmInd2=None): else: if len(atm.radicalElectrons) != 1: if len(atm.radicalElectrons) == 0: - extents.extend(self.specifyUnpairedExtensions(i,basename,atm.reg_dim_atm)) + extents.extend(self.specifyUnpairedExtensions(i,basename,atm.reg_dim_u[0])) else: - extents.extend(self.specifyUnpairedExtensions(i,basename,list(set(atm.radicalElectrons) & set(atm.reg_dim_u)))) + extents.extend(self.specifyUnpairedExtensions(i,basename,list(set(atm.radicalElectrons) & set(atm.reg_dim_u[0])))) + if atm.reg_dim_r[0] == [] and not 'inRing' in atm.props.keys(): + extents.extend(self.specifyRingExtensions(i,basename)) + extents.extend(self.specifyExternalNewBondExtensions(i,basename,Rbonds)) for j,atm2 in enumerate(atoms): if j 1 and bd.reg_dim == []: extents.extend(self.specifyBondExtensions(i,j,basename,bd.order)) elif len(bd.order) > 1: - extents.extend(self.specifyBondExtensions(i,j,basename,list(set(bd.order)-set(bd.reg_dim)))) + extents.extend(self.specifyBondExtensions(i,j,basename,bd.reg_dim[0])) else: raise ValueError('atmInd must be defined if atmInd2 is defined') @@ -1246,9 +1358,10 @@ def specifyAtomExtensions(self,i,basename,R): generates extensions for specification of the type of atom defined by a given atomtype or set of atomtypes """ - cython.declare(grps=list,Rset=set,item=AtomType,grp=Group,grpc=Group) + cython.declare(grps=list,labelList=list,Rset=set,item=AtomType,grp=Group,grpc=Group,k=AtomType,p=str) grps = [] + labelList = [] Rset = set(R) for item in R: @@ -1262,11 +1375,42 @@ def specifyAtomExtensions(self,i,basename,R): if len(old_atom_type ) > 1: old_atom_type_str = '' for k in old_atom_type: - old_atom_type_str += k.label + labelList.append(k.label) + for p in sorted(labelList): + old_atom_type_str += p else: old_atom_type_str = old_atom_type[0].label - grps.append((grp,grpc,basename+'_'+old_atom_type_str+'->'+item.label,'atomExt',(i,))) + grps.append((grp,grpc,basename+'_'+str(i+1)+old_atom_type_str+'->'+item.label,'atomExt',(i,))) + + return grps + + def specifyRingExtensions(self,i,basename): + """ + generates extensions for specifying if an atom is in a ring + """ + cython.declare(grps=list,labelList=list,grp=Group,grpc=Group,atom_type=list,atom_type_str=str,k=AtomType,p=str) + + grps = [] + labelList = [] + + grp = deepcopy(self) + grpc = deepcopy(self) + grp.atoms[i].props['inRing'] = True + grpc.atoms[i].props['inRing'] = False + + atom_type = grp.atoms[i].atomType + + if len(atom_type ) > 1: + atom_type_str = '' + for k in atom_type: + labelList.append(k.label) + for p in sorted(labelList): + atom_type_str += p + else: + atom_type_str = atom_type[0].label + + grps.append((grp,grpc,basename+'_'+str(i+1)+atom_type_str+'-inRing','ringExt',(i,))) return grps @@ -1276,6 +1420,7 @@ def specifyUnpairedExtensions(self,i,basename,Run): """ grps = [] + labelList = [] Rset = set(Run) for item in Run: @@ -1289,11 +1434,13 @@ def specifyUnpairedExtensions(self,i,basename,Run): if len(atom_type ) > 1: atom_type_str = '' for k in atom_type: - atom_type_str += k.label + labelList.append(k.label) + for p in sorted(labelList): + atom_type_str += p else: atom_type_str = atom_type[0].label - grps.append((grp,grpc,basename+'_'+atom_type_str+'-u'+str(item),'elExt',(i,))) + grps.append((grp,grpc,basename+'_'+str(i+1)+atom_type_str+'-u'+str(item),'elExt',(i,))) return grps @@ -1304,6 +1451,8 @@ def specifyInternalNewBondExtensions(self,i,j,Nsplits,basename,Rbonds): """ cython.declare(newgrp=Group) + labelList = [] + newgrp = deepcopy(self) newgrp.addBond(GroupBond(newgrp.atoms[i],newgrp.atoms[j],Rbonds)) @@ -1313,20 +1462,24 @@ def specifyInternalNewBondExtensions(self,i,j,Nsplits,basename,Rbonds): if len(atom_type_i) > 1: atom_type_i_str = '' for k in atom_type_i: - atom_type_i_str += k.label + labelList.append(k.label) + for k in sorted(labelList): + atom_type_i_str += k else: atom_type_i_str = atom_type_i[0].label if len(atom_type_j) > 1: atom_type_j_str = '' for k in atom_type_j: - atom_type_j_str += k.label + labelList.append(k.label) + for p in sorted(labelList): + atom_type_j_str += p else: atom_type_j_str = atom_type_j[0].label - if len(newgrp.split()) != Nsplits: #if this formed a bond between two seperate groups in the + if len(newgrp.split()) < Nsplits: #if this formed a bond between two seperate groups in the return [] else: - return [(newgrp,None,basename+'_Int-'+atom_type_i_str+'-'+atom_type_j_str,'intNewBondExt',(i,j))] + return [(newgrp,None,basename+'_Int-'+str(i+1)+atom_type_i_str+'-'+str(j+1)+atom_type_j_str,'intNewBondExt',(i,j))] def specifyExternalNewBondExtensions(self,i,basename,Rbonds): """ @@ -1335,6 +1488,8 @@ def specifyExternalNewBondExtensions(self,i,basename,Rbonds): """ cython.declare(GA=GroupAtom,newgrp=Group,j=int) + labelList = [] + GA = GroupAtom([atomTypes['R!H']]) newgrp = deepcopy(self) newgrp.addAtom(GA) @@ -1344,18 +1499,21 @@ def specifyExternalNewBondExtensions(self,i,basename,Rbonds): if len(atom_type ) > 1: atom_type_str = '' for k in atom_type: - atom_type_str += k.label + labelList.append(k.label) + for p in sorted(labelList): + atom_type_str += p else: atom_type_str = atom_type[0].label - return [(newgrp,None,basename+'_Ext-'+atom_type_str+'-R','extNewBondExt',(len(newgrp.atoms)-1,))] + return [(newgrp,None,basename+'_Ext-'+str(i+1)+atom_type_str+'-R','extNewBondExt',(len(newgrp.atoms)-1,))] def specifyBondExtensions(self,i,j,basename,Rbonds): """ generates extensions for the specification of bond order for a given bond """ - cython.declare(grps=list,Rbset=set,bd=float,grp=Group,grpc=Group) + cython.declare(grps=list,labelList=list,Rbset=set,bd=float,grp=Group,grpc=Group) grps = [] + labelList = [] Rbset = set(Rbonds) bdict = {1:'-',2:'=',3:'#',1.5:'-='} for bd in Rbonds: @@ -1372,17 +1530,21 @@ def specifyBondExtensions(self,i,j,basename,Rbonds): if len(atom_type_i) > 1: atom_type_i_str = '' for k in atom_type_i: - atom_type_i_str += k.label + labelList.append(k.label) + for p in sorted(labelList): + atom_type_i_str += p else: atom_type_i_str = atom_type_i[0].label if len(atom_type_j) > 1: atom_type_j_str = '' for k in atom_type_j: - atom_type_j_str += k.label + labelList.append(k.label) + for p in sorted(labelList): + atom_type_j_str += p else: atom_type_j_str = atom_type_j[0].label - grps.append((grp,grpc,basename+'_Sp-'+atom_type_i_str+bdict[bd]+atom_type_j_str,'bondExt',(i,j))) + grps.append((grp,grpc,basename+'_Sp-'+str(i+1)+atom_type_i_str+bdict[bd]+str(j+1)+atom_type_j_str,'bondExt',(i,j))) return grps @@ -1500,7 +1662,7 @@ def updateFingerprint(self): if len(atom.radicalElectrons) >= 1: self.radicalCount += atom.radicalElectrons[0] - def isIsomorphic(self, other, initialMap=None, saveOrder=False): + def isIsomorphic(self, other, initialMap=None, saveOrder=False, strict=True): """ Returns ``True`` if two graphs are isomorphic and ``False`` otherwise. The `initialMap` attribute can be used to specify a required @@ -1508,6 +1670,8 @@ def isIsomorphic(self, other, initialMap=None, saveOrder=False): while the atoms of `other` are the values). The `other` parameter must be a :class:`Group` object, or a :class:`TypeError` is raised. """ + if not strict: + raise NotImplementedError('There is currently no implementation of the strict argument for Group objects.') # It only makes sense to compare a Group to a Group for full # isomorphism, so raise an exception if this is not what was requested if not isinstance(other, Group): @@ -1515,7 +1679,7 @@ def isIsomorphic(self, other, initialMap=None, saveOrder=False): # Do the isomorphism comparison return Graph.isIsomorphic(self, other, initialMap, saveOrder=saveOrder) - def findIsomorphism(self, other, initialMap=None, saveOrder=False): + def findIsomorphism(self, other, initialMap=None, saveOrder=False, strict=True): """ Returns ``True`` if `other` is isomorphic and ``False`` otherwise, and the matching mapping. The `initialMap` attribute can be @@ -1525,6 +1689,8 @@ def findIsomorphism(self, other, initialMap=None, saveOrder=False): and the atoms of `other` for the values. The `other` parameter must be a :class:`Group` object, or a :class:`TypeError` is raised. """ + if not strict: + raise NotImplementedError('There is currently no implementation of the strict argument for Group objects.') # It only makes sense to compare a Group to a Group for full # isomorphism, so raise an exception if this is not what was requested if not isinstance(other, Group): @@ -1803,7 +1969,7 @@ def addImplicitAtomsFromAtomType(self): for atom1 in copyGroup.atoms: atomtypeFeatureList = atom1.atomType[0].getFeatures() - lonePairsRequired[atom1]=atomtypeFeatureList[7] + lonePairsRequired[atom1] = atomtypeFeatureList[8] #set to 0 required if empty list atomtypeFeatureList = [featureList if featureList else [0] for featureList in atomtypeFeatureList] @@ -1812,9 +1978,10 @@ def addImplicitAtomsFromAtomType(self): oDoubleRequired = atomtypeFeatureList[3] sDoubleRequired = atomtypeFeatureList[4] tripleRequired = atomtypeFeatureList[5] + quadrupleRequired = atomtypeFeatureList[6] #count up number of bonds - single = 0; rDouble = 0; oDouble = 0; sDouble = 0; triple = 0; benzene = 0 + single = 0; rDouble = 0; oDouble = 0; sDouble = 0; triple = 0; quadruple = 0; benzene = 0 for atom2, bond12 in atom1.bonds.iteritems(): # Count numbers of each higher-order bond type if bond12.isSingle(): @@ -1828,6 +1995,7 @@ def addImplicitAtomsFromAtomType(self): # rDouble is for double bonds NOT to oxygen or Sulfur rDouble += 1 elif bond12.isTriple(): triple += 1 + elif bond12.isQuadruple(): quadruple += 1 elif bond12.isBenzene(): benzene += 1 @@ -1851,6 +2019,11 @@ def addImplicitAtomsFromAtomType(self): newAtom = GroupAtom(atomType=[atomTypes['C']], radicalElectrons=[0], charge=[], label='', lonePairs=None) newBond = GroupBond(atom1, newAtom, order=[3]) implicitAtoms[newAtom] = newBond + while quadruple < quadrupleRequired[0]: + quadruple +=1 + newAtom = GroupAtom(atomType=[atomTypes['C']], radicalElectrons=[0], charge=[], label='', lonePairs=None) + newBond = GroupBond(atom1, newAtom, order=[4]) + implicitAtoms[newAtom] = newBond for atom, bond in implicitAtoms.iteritems(): copyGroup.addAtom(atom) @@ -2243,7 +2416,7 @@ def pickWildcards(self): atom2.bonds[atom1].order = bond12.order continue - atom1Bonds = atom1.countBonds() + atom1Bonds = atom1.countBonds() # countBonds list must match getFeatures list atom2Bonds = atom2.countBonds() requiredFeatures1 = [atom1Features[x][0] - atom1Bonds[x] if atom1Features[x] else 0 for x in range(len(atom1Bonds))] requiredFeatures2 = [atom2Features[x][0] - atom2Bonds[x] if atom2Features[x] else 0 for x in range(len(atom2Bonds))] @@ -2255,24 +2428,28 @@ def pickWildcards(self): requiredFeatures1.reverse() requiredFeatures2.reverse() - #required features are a now list of [benzene, triple, sDouble, oDouble, rDouble, allDouble, single] + #required features are a now list of [benzene, quadruple, triple, sDouble, oDouble, rDouble, allDouble, single] for index, (feature1, feature2) in enumerate(zip(requiredFeatures1[:-1], requiredFeatures2[:-1])): if feature1 > 0 or feature2 > 0: if index == 0 and 1.5 in bond12.order: #benzene bonds bond12.order = [1.5] atom2.bonds[atom1].order = bond12.order break - elif index == 1 and 3 in bond12.order: #triple bond + elif index == 1 and 4 in bond12.order: #quadruple bond + bond12.order = [4] + atom2.bonds[atom1].order = bond12.order + break + elif index == 2 and 3 in bond12.order: #triple bond bond12.order = [3] atom2.bonds[atom1].order = bond12.order break - elif index > 1 and 2 in bond12.order: #any case of double bonds - if index == 2: #sDouble bonds + elif index > 2 and 2 in bond12.order: #any case of double bonds + if index == 3: #sDouble bonds if (feature1 > 0 and atom2.isSulfur()) or (feature2 > 0 and atom1.isSulfur()): bond12.order = [2] atom2.bonds[atom1].order = bond12.order break - elif index == 3: #oDoubleBonds + elif index == 4: #oDoubleBonds if (feature1 > 0 and atom2.isOxygen()) or (feature2 > 0 and atom1.isOxygen()): bond12.order = [2] atom2.bonds[atom1].order = bond12.order diff --git a/rmgpy/molecule/groupTest.py b/rmgpy/molecule/groupTest.py index 2ffff6c5b3..c51706d26c 100644 --- a/rmgpy/molecule/groupTest.py +++ b/rmgpy/molecule/groupTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -354,13 +354,16 @@ def testCountBonds(self): 3 C ux {1,S} {5,D} 4 C u[0,1] {2,B} 5 O u0 {3,D} +6 C u0 {7,Q} +7 C u0 {6,Q} """ test = Group().fromAdjacencyList(adjlist) - #returns a list of [single, allDouble, rDouble, oDouble, sDouble, triple, benzene] - self.assertListEqual([1,0,0,0,0,0,0], test.atoms[0].countBonds()) - self.assertListEqual([1,1,1,0,0,1,0], test.atoms[0].countBonds(wildcards = True)) - self.assertListEqual([0,0,0,0,0,0,1], test.atoms[3].countBonds()) - self.assertListEqual([1,1,0,1,0,0,0], test.atoms[2].countBonds()) + #returns a list of [single, allDouble, rDouble, oDouble, sDouble, triple, quadruple, benzene] + self.assertListEqual([1,0,0,0,0,0,0,0], test.atoms[0].countBonds()) + self.assertListEqual([1,1,1,0,0,1,0,0], test.atoms[0].countBonds(wildcards = True)) + self.assertListEqual([0,0,0,0,0,0,0,1], test.atoms[3].countBonds()) + self.assertListEqual([1,1,0,1,0,0,0,0], test.atoms[2].countBonds()) + self.assertListEqual([0,0,0,0,0,0,1,0], test.atoms[5].countBonds()) def testHasWildcards(self): """ @@ -400,7 +403,7 @@ def setUp(self): A method called before each unit test in this class. """ self.bond = GroupBond(None, None, order=[2]) - self.orderList = [[1], [2], [3], [1.5], [1,2], [2,1], [2,3], [1,2,3]] + self.orderList = [[1], [2], [3], [1.5], [1,2], [2,1], [2,3], [1,2,3]] # todo : unit tests for vdw def testGetOrderStr(self): """ @@ -496,6 +499,9 @@ def testApplyActionBreakBond(self): def testApplyActionFormBond(self): """ Test the GroupBond.applyAction() method for a FORM_BOND action. + + Tests that forming a bond between things already bonded, raises + an ActionError """ action = ['FORM_BOND', '*1', 1, '*2'] for order0 in self.orderList: @@ -642,6 +648,30 @@ def testContainsLabeledAtom(self): self.assertFalse(self.group.containsLabeledAtom('*5')) self.assertFalse(self.group.containsLabeledAtom('*6')) + def testContainsSurfaceSite(self): + """ + Test the Group.containsSurfaceSite() method. + """ + self.assertFalse(self.group.containsSurfaceSite()) + surfaceGroup = Group().fromAdjacencyList(""" +1 *1 X u0 {2,[S,D]} +2 *2 R u0 {1,[S,D]} +""") + self.assertTrue(surfaceGroup.containsSurfaceSite()) + + def testIsSurfaceSite(self): + """ + Test the Group.isSurfaceSite() method. + """ + self.assertFalse(self.group.isSurfaceSite()) + surfaceGroup = Group().fromAdjacencyList(""" +1 *1 X u0 {2,[S,D]} +2 *2 R u0 {1,[S,D]} +""") + self.assertFalse(surfaceGroup.isSurfaceSite()) + surfaceSite = Group().fromAdjacencyList("1 *1 X u0") + self.assertTrue(surfaceSite.isSurfaceSite()) + def testGetLabeledAtom(self): """ Test the Group.getLabeledAtom() method. @@ -772,28 +802,30 @@ def testGenerateExtensions(self): """ testGrp = Group().fromAdjacencyList(""" -1 *2 C u0 {2,[S,D]} +1 *2 C u0 r0 {2,[S,D]} 2 *1 C u[0,1] {1,[S,D]} {3,S} -3 R!H u0 {2,S} +3 R!H u0 r1 {2,S} """) + ans = ['1 *2 C u0 r0 {2,[S,D]} {4,[S,D,T,B]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 R!H u0 r1 {2,S}\n4 R!H ux {1,[S,D,T,B]}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u0 {1,[S,D]} {3,S}\n3 R!H u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u1 {1,[S,D]} {3,S}\n3 R!H u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u[0,1] r1 {1,[S,D]} {3,S}\n3 R!H u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S} {4,[S,D,T,B]}\n3 R!H u0 r1 {2,S}\n4 R!H ux {2,[S,D,T,B]}\n', + '1 *2 C u0 r0 {2,S}\n2 *1 C u[0,1] {1,S} {3,S}\n3 R!H u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,D}\n2 *1 C u[0,1] {1,D} {3,S}\n3 R!H u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 C u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 O u0 r1 {2,S}\n', + '1 *2 C u0 r0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 R!H u0 r1 {2,S} {4,[S,D,T,B]}\n4 R!H ux {3,[S,D,T,B]}\n', + '1 *2 C u0 r0 {2,[S,D]} {3,[S,D,T,B]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 R!H u0 r1 {1,[S,D,T,B]} {2,S}\n'] + ans = [Group().fromAdjacencyList(k) for k in ans] + + extensions = testGrp.getExtensions(R=[atomTypes[i] for i in ['C','O','H']]) extensions = [a[0] for a in extensions] - ans = ['1 *2 C u0 {2,[S,D]} {4,[S,D,T,B]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 R!H u0 {2,S}\n4 R!H ux {1,[S,D,T,B]}\n', - '1 *2 C u0 {2,S}\n2 *1 C u[0,1] {1,S} {3,S}\n3 R!H u0 {2,S}\n', - '1 *2 C u0 {2,D}\n2 *1 C u[0,1] {1,D} {3,S}\n3 R!H u0 {2,S}\n', - '1 *2 C u0 {2,[S,D]}\n2 *1 C u0 {1,[S,D]} {3,S}\n3 R!H u0 {2,S}\n', - '1 *2 C u0 {2,[S,D]}\n2 *1 C u1 {1,[S,D]} {3,S}\n3 R!H u0 {2,S}\n', - '1 *2 C u0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S} {4,[S,D,T,B]}\n3 R!H u0 {2,S}\n4 R!H ux {2,[S,D,T,B]}\n', - '1 *2 C u0 {2,S}\n2 *1 C u[0,1] {1,S} {3,S}\n3 R!H u0 {2,S}\n', - '1 *2 C u0 {2,D}\n2 *1 C u[0,1] {1,D} {3,S}\n3 R!H u0 {2,S}\n', - '1 *2 C u0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 C u0 {2,S}\n', - '1 *2 C u0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 O u0 {2,S}\n', - '1 *2 C u0 {2,[S,D]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 R!H u0 {2,S} {4,[S,D,T,B]}\n4 R!H ux {3,[S,D,T,B]}\n', - '1 *2 C u0 {2,[S,D]} {3,[S,D,T,B]}\n2 *1 C u[0,1] {1,[S,D]} {3,S}\n3 R!H u0 {1,[S,D,T,B]} {2,S}\n'] - ans = [Group().fromAdjacencyList(k) for k in ans] - + self.assertEqual(len(extensions),len(ans)) + for v in ans: boos = [ext.isIdentical(v) and ext.isSubgraphIsomorphic(v,generateInitialMap=True) for ext in extensions] self.assertTrue(any(boos),'generated extensions did not match expected extensions') diff --git a/rmgpy/molecule/inchi.pxd b/rmgpy/molecule/inchi.pxd index 56170bd87f..799169386b 100644 --- a/rmgpy/molecule/inchi.pxd +++ b/rmgpy/molecule/inchi.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/inchi.py b/rmgpy/molecule/inchi.py index 80823a287c..f7cb2ceeae 100644 --- a/rmgpy/molecule/inchi.py +++ b/rmgpy/molecule/inchi.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/inchiTest.py b/rmgpy/molecule/inchiTest.py index 124d4820b7..a355af9f04 100644 --- a/rmgpy/molecule/inchiTest.py +++ b/rmgpy/molecule/inchiTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/isomorphismTest.py b/rmgpy/molecule/isomorphismTest.py index 556ec28e5c..9eb1a9b909 100644 --- a/rmgpy/molecule/isomorphismTest.py +++ b/rmgpy/molecule/isomorphismTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -40,7 +40,7 @@ from rmgpy.molecule.molecule import Molecule from rmgpy.molecule.group import Group -molecule_atom_types = [ 'C', 'O', 'N', 'S', 'Si', 'Cl', 'I'] +molecule_atom_types = [ 'C', 'O', 'N', 'S', 'Si', 'Cl', 'I', 'F'] group_atomtypes = {} for item in create_atom_types() : @@ -140,7 +140,7 @@ def load_cases_molecule_atom_types(): ''' output = [] a_types = list(itertools.product(molecule_atom_types, repeat=2)) - uncharged_a_types = ['Cl','I'] + uncharged_a_types = ['Cl','I', 'F'] unpaired_electrons = list(itertools.product(range(3), repeat=2)) cross_element_unpaired = list(itertools.product(a_types,unpaired_electrons)) for item in cross_element_unpaired: diff --git a/rmgpy/molecule/kekulize.pyx b/rmgpy/molecule/kekulize.pyx index ffe1f38b4b..21a257a5bb 100644 --- a/rmgpy/molecule/kekulize.pyx +++ b/rmgpy/molecule/kekulize.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/kekulizeTest.py b/rmgpy/molecule/kekulizeTest.py index 60217fefd1..718d0ddb47 100644 --- a/rmgpy/molecule/kekulizeTest.py +++ b/rmgpy/molecule/kekulizeTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index d70b36f457..70e0d363ab 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -47,7 +47,7 @@ cdef class Atom(Vertex): cdef public int id cdef public dict props - cpdef bint equivalent(self, Vertex other) except -2 + cpdef bint equivalent(self, Vertex other, bint strict=?) except -2 cpdef bint isSpecificCaseOf(self, Vertex other) except -2 @@ -73,6 +73,8 @@ cdef class Atom(Vertex): cpdef bint isNOS(self) + cpdef bint isSurfaceSite(self) + cpdef incrementRadical(self) cpdef decrementRadical(self) @@ -109,18 +111,24 @@ cdef class Bond(Edge): cpdef bint isOrder(self, float otherOrder) + cpdef bint isVanDerWaals(self) except -2 + cpdef bint isSingle(self) except -2 cpdef bint isDouble(self) except -2 cpdef bint isTriple(self) except -2 + cpdef bint isQuadruple(self) except -2 + cpdef bint isBenzene(self) except -2 cpdef incrementOrder(self) cpdef decrementOrder(self) + cpdef str get_bond_string(self) + ################################################################################ cdef class Molecule(Graph): @@ -131,10 +139,11 @@ cdef class Molecule(Graph): cdef public bint reactive cdef public object rdMol cdef public int rdMolConfId - cdef str _fingerprint - cdef public str InChI cdef public dict props - + cdef str _fingerprint + cdef str _inchi + cdef str _smiles + cpdef addAtom(self, Atom atom) cpdef addBond(self, Bond bond) @@ -147,10 +156,16 @@ cdef class Molecule(Graph): cpdef bint hasBond(self, Atom atom1, Atom atom2) + cpdef bint containsSurfaceSite(self) + + cpdef bint isSurfaceSite(self) + cpdef removeAtom(self, Atom atom) cpdef removeBond(self, Bond bond) + cpdef removeVanDerWaalsBonds(self) + cpdef sortAtoms(self) cpdef str getFormula(self) @@ -177,9 +192,9 @@ cdef class Molecule(Graph): cpdef dict get_element_count(self) - cpdef bint isIsomorphic(self, Graph other, dict initialMap=?, bint saveOrder=?) except -2 + cpdef bint isIsomorphic(self, Graph other, dict initialMap=?, bint generateInitialMap=?, bint saveOrder=?, bint strict=?) except -2 - cpdef list findIsomorphism(self, Graph other, dict initialMap=?, bint saveOrder=?) + cpdef list findIsomorphism(self, Graph other, dict initialMap=?, bint saveOrder=?, bint strict=?) cpdef bint isSubgraphIsomorphic(self, Graph other, dict initialMap=?, bint generateInitialMap=?, bint saveOrder=?) except -2 @@ -243,6 +258,8 @@ cdef class Molecule(Graph): cpdef bint atomIDValid(self) - cpdef bint isIdentical(self, Molecule other) except -2 + cpdef bint isIdentical(self, Molecule other, bint strict=?) except -2 + + cpdef dict enumerate_bonds(self) -cdef atom_id_counter \ No newline at end of file +cdef atom_id_counter diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 0418572190..a421ff50d9 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -41,7 +41,7 @@ import os import numpy import urllib -from collections import OrderedDict +from collections import OrderedDict, defaultdict import itertools from copy import deepcopy @@ -57,6 +57,7 @@ from .kekulize import kekulize from .adjlist import Saturator from rmgpy.exceptions import DependencyError +from rmgpy.molecule.element import BDEs ################################################################################ @@ -167,26 +168,31 @@ def symbol(self): return self.element.symbol @property def bonds(self): return self.edges - def equivalent(self, other): + def equivalent(self, other, strict=True): """ Return ``True`` if `other` is indistinguishable from this atom, or ``False`` otherwise. If `other` is an :class:`Atom` object, then all attributes except `label` and 'ID' must match exactly. If `other` is an :class:`GroupAtom` object, then the atom must match any of the - combinations in the atom pattern. + combinations in the atom pattern. If ``strict`` is ``False``, then only + the element is compared and electrons are ignored. """ cython.declare(atom=Atom, ap=gr.GroupAtom) if isinstance(other, Atom): atom = other - return ( - self.element is atom.element and - self.radicalElectrons == atom.radicalElectrons and - self.lonePairs == atom.lonePairs and - self.charge == atom.charge and - self.atomType is atom.atomType - ) + if strict: + return (self.element is atom.element + and self.radicalElectrons == atom.radicalElectrons + and self.lonePairs == atom.lonePairs + and self.charge == atom.charge + and self.atomType is atom.atomType) + else: + return self.element is atom.element elif isinstance(other, gr.GroupAtom): cython.declare(a=AtomType, radical=cython.short, lp=cython.short, charge=cython.short) + if not strict: + raise NotImplementedError('There is currently no implementation of ' + 'the strict argument for Group objects.') ap = other for a in ap.atomType: if self.atomType.equivalent(a): break @@ -324,6 +330,12 @@ def isFluorine(self): """ return self.element.number == 9 + def isSurfaceSite(self): + """ + Return ``True`` if the atom represents a surface site or ``False`` if not. + """ + return self.symbol == 'X' + def isSilicon(self): """ Return ``True`` if the atom represents a silicon atom or ``False`` if @@ -415,6 +427,9 @@ def updateCharge(self): Update self.charge, according to the valence, and the number and types of bonds, radicals, and lone pairs. """ + if self.isSurfaceSite(): + self.charge = 0 + return valence_electron = elements.PeriodicSystem.valence_electrons[self.symbol] order = self.getBondOrdersForAtom() self.charge = valence_electron - order - self.radicalElectrons - 2*self.lonePairs @@ -516,7 +531,17 @@ def atom1(self): @property def atom2(self): return self.vertex2 - + + def getBDE(self): + """ + estimate the bond dissociation energy in J/mol of the bond based on the order of the bond + and the atoms involved in the bond + """ + try: + return BDEs[(self.atom1.element.symbol,self.atom2.element.symbol,self.order)] + except KeyError: + raise KeyError('Bond Dissociation energy not known for combination: ({0},{1},{2})'.format(self.atom1.element.symbol, self.atom2.element.symbol,self.order)) + def equivalent(self, other): """ Return ``True`` if `other` is indistinguishable from this bond, or @@ -552,6 +577,10 @@ def getOrderStr(self): return 'D' elif self.isTriple(): return 'T' + elif self.isQuadruple(): + return 'Q' + elif self.isVanDerWaals(): + return 'vdW' elif self.isHydrogenBond(): return 'H' else: @@ -569,8 +598,12 @@ def setOrderStr(self, newOrder): self.order = 3 elif newOrder == 'B': self.order = 1.5 - elif newOrder == 'H': + elif newOrder == 'Q': + self.order = 4 + elif newOrder == 'vdW': self.order = 0 + elif newOrder == 'H': + self.order = 0.1 else: # try to see if an float disguised as a string was input by mistake try: @@ -606,6 +639,14 @@ def copy(self): b.order = self.order return b + + def isVanDerWaals(self): + """ + Return ``True`` if the bond represents a van der Waals bond or + ``False`` if not. + """ + return self.isOrder(0) or self.order == 'vdW' #todo: remove 'vdW' + def isOrder(self, otherOrder): """ Return ``True`` if the bond is of order otherOrder or ``False`` if @@ -638,6 +679,13 @@ def isTriple(self): """ return self.isOrder(3) + def isQuadruple(self): + """ + Return ``True`` if the bond represents a quadruple bond or ``False`` if + not. + """ + return self.isOrder(4) + def isBenzene(self): """ Return ``True`` if the bond represents a benzene bond or ``False`` if @@ -650,18 +698,18 @@ def isHydrogenBond(self): Return ``True`` if the bond represents a hydrogen bond or ``False`` if not. """ - return self.isOrder(0) + return self.isOrder(0.1) def incrementOrder(self): """ Update the bond as a result of applying a CHANGE_BOND action to increase the order by one. """ - if self.order <=2.0001: + if self.order <=3.0001: self.order += 1 else: raise gr.ActionError('Unable to increment Bond due to CHANGE_BOND action: '+\ - 'Bond order "{0}" is greater than 2.'.format(self.order)) + 'Bond order "{0}" is greater than 3.'.format(self.order)) def decrementOrder(self): """ @@ -681,7 +729,7 @@ def __changeBond(self, order): in bond order, and can be any real number. """ self.order += order - if self.order < -0.0001 or self.order >3.0001: + if self.order < -0.0001 or self.order >4.0001: raise gr.ActionError('Unable to update Bond due to CHANGE_BOND action: Invalid resulting order "{0}".'.format(self.order)) def applyAction(self, action): @@ -701,7 +749,30 @@ def applyAction(self, action): raise gr.ActionError('Unable to update Bond due to CHANGE_BOND action: Invalid order "{0}".'.format(action[2])) else: raise gr.ActionError('Unable to update GroupBond: Invalid action {0}.'.format(action)) - + + def get_bond_string(self): + """ + Represent the bond object as a string (eg. 'C#N'). The returned string is independent of the atom ordering, with + the atom labels in alphabetical order (i.e. 'C-H' is possible but not 'H-C') + :return: str + """ + bond_symbol_mapping = {0.1: '~', 1: '-', 1.5: ':', 2: '=', 3: '#'} + atom_labels = [self.atom1.symbol, self.atom2.symbol] + atom_labels.sort() + try: + bond_symbol = bond_symbol_mapping[self.getOrderNum()] + except KeyError: + # Direct lookup didn't work, but before giving up try + # with the isOrder() method which allows a little latitude + # for floating point errors. + for order,symbol in bond_symbol_mapping.iteritems(): + if self.isOrder(order): + bond_symbol = symbol + break + else: # didn't break + bond_symbol = ''.format(self.getOrderNum()) + return '{0}{1}{2}'.format(atom_labels[0], bond_symbol, atom_labels[1]) + ################################################################################# @@ -714,6 +785,7 @@ class Molecule(Graph): ======================= =========== ======================================== Attribute Type Description ======================= =========== ======================================== + `atoms` ``list`` A list of Atom objects in the molecule `symmetryNumber` ``float`` The (estimated) external + internal symmetry number of the molecule, modified for chirality `multiplicity` ``int`` The multiplicity of this species, multiplicity = 2*total_spin+1 `reactive` ``bool`` ``True`` (by default) if the molecule participates in reaction families. @@ -721,7 +793,7 @@ class Molecule(Graph): representative resonance structure was generated by a template reaction `props` ``dict`` A list of properties describing the state of the molecule. `InChI` ``str`` A string representation of the molecule in InChI - `atoms` ``list`` A list of Atom objects in the molecule + `SMILES` ``str`` A string representation of the molecule in SMILES `fingerprint` ``str`` A representation for fast comparison, set as molecular formula ======================= =========== ======================================== @@ -729,18 +801,30 @@ class Molecule(Graph): `InChI` string representing the molecular structure. """ - def __init__(self, atoms=None, symmetry=-1, multiplicity=-187, reactive=True, props=None, SMILES=''): + def __init__(self, atoms=None, symmetry=-1, multiplicity=-187, reactive=True, props=None, InChI='', SMILES=''): Graph.__init__(self, atoms) self.symmetryNumber = symmetry self.multiplicity = multiplicity self.reactive = reactive self._fingerprint = None - self.InChI = '' - if SMILES != '': self.fromSMILES(SMILES) + self._inchi = None + self._smiles = None self.props = props or {} + + if InChI and SMILES: + logging.warning('Both InChI and SMILES provided for Molecule instantiation, using InChI and ignoring SMILES.') + if InChI: + self.fromInChI(InChI) + self._inchi = InChI + elif SMILES: + self.fromSMILES(SMILES) + self._smiles = SMILES + if multiplicity != -187: # it was set explicitly, so re-set it (fromSMILES etc may have changed it) self.multiplicity = multiplicity - + + def __deepcopy__(self, memo): + return self.copy(deep=True) def __hash__(self): return hash((self.fingerprint)) @@ -789,29 +873,57 @@ def __reduce__(self): """ return (Molecule, (self.vertices, self.symmetryNumber, self.multiplicity, self.reactive, self.props)) - def __getAtoms(self): return self.vertices - def __setAtoms(self, atoms): self.vertices = atoms - atoms = property(__getAtoms, __setAtoms) + @property + def atoms(self): + """ + List of atoms contained in the current molecule. - def __getFingerprint(self): + Renames the inherited vertices attribute of :class:`Graph`. """ - Return a string containing the "fingerprint" used to accelerate graph - isomorphism comparisons with other molecules. The fingerprint is a - short string containing a summary of selected information about the - molecule. Two fingerprint strings matching is a necessary (but not - sufficient) condition for the associated molecules to be isomorphic. + return self.vertices + + @atoms.setter + def atoms(self, atoms): + self.vertices = atoms + + @property + def fingerprint(self): + """ + Fingerprint used to accelerate graph isomorphism comparisons with + other molecules. The fingerprint is a short string containing a + summary of selected information about the molecule. Two fingerprint + strings matching is a necessary (but not sufficient) condition for + the associated molecules to be isomorphic. + + Currently, the fingerprint is simply the chemical formula. """ if self._fingerprint is None: self.fingerprint = self.getFormula() return self._fingerprint - def __setFingerprint(self, fingerprint): self._fingerprint = fingerprint - fingerprint = property(__getFingerprint, __setFingerprint) + + @fingerprint.setter + def fingerprint(self, fingerprint): + self._fingerprint = fingerprint + + @property + def InChI(self): + """InChI string for this molecule. Read-only.""" + if self._inchi is None: + self._inchi = self.toInChI() + return self._inchi + + @property + def SMILES(self): + """SMILES string for this molecule. Read-only.""" + if self._smiles is None: + self._smiles = self.toSMILES() + return self._smiles def addAtom(self, atom): """ Add an `atom` to the graph. The atom is initialized with no bonds. """ - self._fingerprint = None + self._fingerprint = self._inchi = self._smiles = None return self.addVertex(atom) def addBond(self, bond): @@ -819,7 +931,7 @@ def addBond(self, bond): Add a `bond` to the graph as an edge connecting the two atoms `atom1` and `atom2`. """ - self._fingerprint = None + self._fingerprint = self._inchi = self._smiles = None return self.addEdge(bond) def getBonds(self, atom): @@ -848,13 +960,27 @@ def hasBond(self, atom1, atom2): """ return self.hasEdge(atom1, atom2) + def containsSurfaceSite(self): + """ + Returns ``True`` iff the molecule contains an 'X' surface site. + """ + cython.declare(atom=Atom) + for atom in self.atoms: + if atom.symbol == 'X': + return True + return False + + def isSurfaceSite(self): + "Returns ``True`` iff the molecule is nothing but a surface site 'X'." + return len(self.atoms) == 1 and self.atoms[0].isSurfaceSite() + def removeAtom(self, atom): """ Remove `atom` and all bonds associated with it from the graph. Does not remove atoms that no longer have any bonds as a result of this removal. """ - self._fingerprint = None + self._fingerprint = self._inchi = self._smiles = None return self.removeVertex(atom) def removeBond(self, bond): @@ -863,9 +989,19 @@ def removeBond(self, bond): Does not remove atoms that no longer have any bonds as a result of this removal. """ - self._fingerprint = None + self._fingerprint = self._inchi = self._smiles = None return self.removeEdge(bond) + def removeVanDerWaalsBonds(self): + """ + Remove all van der Waals bonds. + """ + cython.declare(atom=Atom, bond=Bond) + for atom in self.atoms: + for bond in atom.edges.values(): + if bond.isVanDerWaals(): + self.removeBond(bond) + def sortAtoms(self): """ Sort the atoms in the graph. This can make certain operations, e.g. @@ -993,9 +1129,17 @@ def copy(self, deep=False): If `deep` is ``False`` or not specified, a shallow copy is made: the original vertices and edges are used in the new graph. """ - other = cython.declare(Molecule) + cython.declare(g=Graph, other=Molecule, i=int, v1=Vertex, v2=Vertex) g = Graph.copy(self, deep) other = Molecule(g.vertices) + # Copy connectivity values and sorting labels + for i in xrange(len(self.vertices)): + v1 = self.vertices[i] + v2 = other.vertices[i] + v2.connectivity1 = v1.connectivity1 + v2.connectivity2 = v1.connectivity2 + v2.connectivity3 = v1.connectivity3 + v2.sortingLabel = v1.sortingLabel other.multiplicity = self.multiplicity other.reactive = self.reactive return other @@ -1180,7 +1324,7 @@ def get_element_count(self): return element_count - def isIsomorphic(self, other, initialMap=None,saveOrder=False): + def isIsomorphic(self, other, initialMap=None, generateInitialMap=False, saveOrder=False, strict=True): """ Returns :data:`True` if two graphs are isomorphic and :data:`False` otherwise. The `initialMap` attribute can be used to specify a required @@ -1188,6 +1332,12 @@ def isIsomorphic(self, other, initialMap=None,saveOrder=False): while the atoms of `other` are the values). The `other` parameter must be a :class:`Molecule` object, or a :class:`TypeError` is raised. Also ensures multiplicities are also equal. + + Args: + initialMap (dict, optional): initial atom mapping to use + generateInitialMap (bool, optional): if ``True``, initialize map by pairing atoms with same labels + saveOrder (bool, optional): if ``True``, reset atom order after performing atom isomorphism + strict (bool, optional): if ``False``, perform isomorphism ignoring electrons """ # It only makes sense to compare a Molecule to a Molecule for full # isomorphism, so raise an exception if this is not what was requested @@ -1201,11 +1351,25 @@ def isIsomorphic(self, other, initialMap=None,saveOrder=False): # check multiplicity if self.multiplicity != other.multiplicity: return False + + if generateInitialMap: + initialMap = dict() + for atom in self.atoms: + if atom.label and atom.label != '': + for a in other.atoms: + if a.label == atom.label: + initialMap[atom] = a + break + else: + return False + if not self.isMappingValid(other,initialMap,equivalent=True): + return False + # Do the full isomorphism comparison - result = Graph.isIsomorphic(self, other, initialMap, saveOrder=saveOrder) + result = Graph.isIsomorphic(self, other, initialMap, saveOrder=saveOrder, strict=strict) return result - def findIsomorphism(self, other, initialMap=None, saveOrder=False): + def findIsomorphism(self, other, initialMap=None, saveOrder=False, strict=True): """ Returns :data:`True` if `other` is isomorphic and :data:`False` otherwise, and the matching mapping. The `initialMap` attribute can be @@ -1214,6 +1378,11 @@ def findIsomorphism(self, other, initialMap=None, saveOrder=False): values). The returned mapping also uses the atoms of `self` for the keys and the atoms of `other` for the values. The `other` parameter must be a :class:`Molecule` object, or a :class:`TypeError` is raised. + + Args: + initialMap (dict, optional): initial atom mapping to use + saveOrder (bool, optional): if ``True``, reset atom order after performing atom isomorphism + strict (bool, optional): if ``False``, perform isomorphism ignoring electrons """ # It only makes sense to compare a Molecule to a Molecule for full # isomorphism, so raise an exception if this is not what was requested @@ -1229,7 +1398,7 @@ def findIsomorphism(self, other, initialMap=None, saveOrder=False): return [] # Do the isomorphism comparison - result = Graph.findIsomorphism(self, other, initialMap, saveOrder=saveOrder) + result = Graph.findIsomorphism(self, other, initialMap, saveOrder=saveOrder, strict=strict) return result def isSubgraphIsomorphic(self, other, initialMap=None, generateInitialMap=False,saveOrder=False): @@ -1270,7 +1439,10 @@ def isSubgraphIsomorphic(self, other, initialMap=None, generateInitialMap=False, for atom in self.atoms: if atom.label and atom.label != '': L = [a for a in other.atoms if a.label == atom.label] - initialMap[atom] = L[0] + if L == []: + return False + else: + initialMap[atom] = L[0] if not self.isMappingValid(other,initialMap,equivalent=False): return False @@ -1555,7 +1727,7 @@ def find_H_bonds(self): atm_cov = atm_covs[0] if (atm_cov.isOxygen() or atm_cov.isNitrogen()): #this H can be H-bonded for k,atm2 in enumerate(ONatoms): - if all([q.order != 0 for q in atm2.bonds.values()]): #atm2 not already H bonded + if all([not numpy.isclose(0.1, q.order) for q in atm2.bonds.values()]): #atm2 not already H bonded dist = len(find_shortest_path(atm1,atm2))-1 if dist > 3: j = ONinds[k] @@ -1578,14 +1750,14 @@ def generate_H_bonded_structures(self): structs = [] Hbonds = self.find_H_bonds() for i,bd1 in enumerate(Hbonds): - molc = deepcopy(self) - molc.addBond(Bond(molc.atoms[bd1[0]],molc.atoms[bd1[1]],order=0)) + molc = self.copy(deep=True) + molc.addBond(Bond(molc.atoms[bd1[0]],molc.atoms[bd1[1]],order=0.1)) structs.append(molc) for j,bd2 in enumerate(Hbonds): if j 0 or atom1.lonePairs > 4: logging.error("Unable to determine the number of lone pairs for element {0} in {1}".format(atom1,self)) - else: - atom1.lonePairs = 0 def getNetCharge(self): """ @@ -2135,13 +2312,15 @@ def atomIDValid(self): return True return False - def isIdentical(self, other): + def isIdentical(self, other, strict=True): """ Performs isomorphism checking, with the added constraint that atom IDs must match. Primary use case is tracking atoms in reactions for reaction degeneracy determination. Returns :data:`True` if two graphs are identical and :data:`False` otherwise. + + If ``strict=False``, performs the check ignoring electrons and resonance structures. """ cython.declare(atomIndicies=set, otherIndices=set, atomList=list, otherList=list, mapping = dict) @@ -2163,7 +2342,7 @@ def isIdentical(self, other): for atom1, atom2 in itertools.izip(atomList, otherList): mapping[atom1] = atom2 - return self.isMappingValid(other, mapping) + return self.isMappingValid(other, mapping, equivalent=True, strict=strict) else: # The molecules don't have the same set of indices, so they are not identical return False @@ -2194,6 +2373,19 @@ def getNthNeighbor(self, startingAtoms, distanceList, ignoreList = None, n=1): neighbors = self.getNthNeighbor(neighbors, distanceList, ignoreList, n+1) return neighbors + def enumerate_bonds(self): + """ + Count the number of each type of bond (e.g. 'C-H', 'C=C') present in the molecule + :return: dictionary, with bond strings as keys and counts as values + """ + bond_count = defaultdict(int) + bonds = self.getAllEdges() + + for bond in bonds: + bond_count[bond.get_bond_string()] += 1 + + return dict(bond_count) + # this variable is used to name atom IDs so that there are as few conflicts by # using the entire space of integer objects diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index f5c6898896..810e31e964 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -98,17 +98,105 @@ def testIsCarbon(self): else: self.assertFalse(atom.isCarbon()) + def testIsSilicon(self): + """ + Test the Atom.isSilicon() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=0) + if element.symbol == 'Si': + self.assertTrue(atom.isSilicon()) + else: + self.assertFalse(atom.isSilicon()) + def testIsOxygen(self): """ Test the Atom.isOxygen() method. """ for element in elementList: - atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=2) + atom = Atom(element=element, radicalElectrons=2, charge=0, label='*1', lonePairs=2) if element.symbol == 'O': self.assertTrue(atom.isOxygen()) else: self.assertFalse(atom.isOxygen()) + def testIsNitrogen(self): + """ + Test the Atom.isNitrogen() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=1) + if element.symbol == 'N': + self.assertTrue(atom.isNitrogen()) + else: + self.assertFalse(atom.isNitrogen()) + + def testIsSulfur(self): + """ + Test the Atom.isSulfur() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=2) + if element.symbol == 'S': + self.assertTrue(atom.isSulfur()) + else: + self.assertFalse(atom.isSulfur()) + + def testIsFluorine(self): + """ + Test the Atom.isFluorine() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=3) + if element.symbol == 'F': + self.assertTrue(atom.isFluorine()) + else: + self.assertFalse(atom.isFluorine()) + + def testIsChlorine(self): + """ + Test the Atom.isChlorine() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=3) + if element.symbol == 'Cl': + self.assertTrue(atom.isChlorine()) + else: + self.assertFalse(atom.isChlorine()) + + def testIsIodine(self): + """ + Test the Atom.isIodine() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=3) + if element.symbol == 'I': + self.assertTrue(atom.isIodine()) + else: + self.assertFalse(atom.isIodine()) + + def testIsNOS(self): + """ + Test the Atom.isNOS() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=1, charge=0, label='*1', lonePairs=2) + if element.symbol in ['N', 'O', 'S']: + self.assertTrue(atom.isNOS()) + else: + self.assertFalse(atom.isNOS()) + + def testIsSurfaceSite(self): + """ + Test the Atom.isSurfaceSite() method. + """ + for element in elementList: + atom = Atom(element=element, radicalElectrons=0, charge=0, label='*1', lonePairs=0) + if element.symbol == 'X': + self.assertTrue(atom.isSurfaceSite()) + else: + self.assertFalse(atom.isSurfaceSite()) + def testIncrementRadical(self): """ Test the Atom.incrementRadical() method. @@ -298,7 +386,7 @@ def setUp(self): A method called before each unit test in this class. """ self.bond = Bond(atom1=None, atom2=None, order=2) - self.orderList = [1,2,3,1.5, 0.30000000000000004] + self.orderList = [1,2,3,4,1.5, 0.30000000000000004] def testGetOrderStr(self): """ @@ -394,6 +482,17 @@ def testIsBenzene(self): else: self.assertFalse(bond.isBenzene()) + def testIsQuadruple(self): + """ + Test the Bond.isQuadruple() method. + """ + for order in self.orderList: + bond = Bond(None, None, order=order) + if order == 4: + self.assertTrue(bond.isQuadruple()) + else: + self.assertFalse(bond.isQuadruple()) + def testIncrementOrder(self): """ Test the Bond.incrementOrder() method. @@ -406,8 +505,10 @@ def testIncrementOrder(self): self.assertTrue(bond.isDouble()) elif order == 2: self.assertTrue(bond.isTriple()) + elif order == 3: + self.assertTrue(bond.isQuadruple()) except ActionError: - self.assertTrue(order >= 3) + self.assertTrue(order >= 4) # or benzene?? def testDecrementOrder(self): """ @@ -421,6 +522,8 @@ def testDecrementOrder(self): self.assertTrue(bond.isSingle()) elif order == 3: self.assertTrue(bond.isDouble()) + elif order == 'Q': + self.assertTrue(bond.isTriple()) except ActionError: self.assertTrue(order < 1) @@ -463,7 +566,7 @@ def testApplyActionIncrementBond(self): try: bond.applyAction(action) except ActionError: - self.assertTrue(3 <= order0,'Test failed with order {0}'.format(order0)) + self.assertTrue(4 <= order0,'Test failed with order {0}'.format(order0)) def testApplyActionDecrementBond(self): """ @@ -631,6 +734,11 @@ def testUpdateLonePairs(self): self.assertEqual(mol_CH2_S.atoms[0].lonePairs, 1) self.assertEqual(mol_carbonyl.atoms[0].lonePairs, 2) self.assertEqual(mol_carbonyl.atoms[1].lonePairs, 0) + + def test_get_bond_string(self): + """Test that bond objects can return a bond string""" + bond = Bond(atom1=Atom(element=getElement(1)), atom2=Atom(element=getElement(6)), order=1) + self.assertEqual(bond.get_bond_string(), 'C-H') ################################################################################ @@ -868,7 +976,46 @@ def testIsomorphism(self): molecule2 = Molecule().fromSMILES('C[CH]C=CC=C') self.assertTrue(molecule1.isIsomorphic(molecule2)) self.assertTrue(molecule2.isIsomorphic(molecule1)) - + + molecule1 = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S}""") + molecule2 = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {13,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S}""") + + self.assertTrue(molecule1.isIsomorphic(molecule2,generateInitialMap=True)) + self.assertTrue(molecule2.isIsomorphic(molecule1,generateInitialMap=True)) + + def testSubgraphIsomorphism(self): """ Check the graph isomorphism functions. @@ -983,6 +1130,30 @@ def testSubgraphIsomorphismRings(self): mapping = molecule.findSubgraphIsomorphisms(groupRing) self.assertEqual(len(mapping), 5) + def test_lax_isomorphism(self): + """Test that we can do isomorphism comparison with strict=False""" + mol1 = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + """) + + mol2 = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + """) + + self.assertTrue(mol1.isIsomorphic(mol2, strict=False)) + def testAdjacencyList(self): """ Check the adjacency list read/write functions for a full molecule. @@ -1033,7 +1204,7 @@ def test_remove_H_bonds(self): for j,atm2 in enumerate(testMol.atoms): if j the bond order atom1.incrementLonePairs() @@ -502,7 +466,8 @@ def generate_adj_lone_pair_multiple_bond_resonance_structures(mol): except AtomTypeError: pass # Don't append resonance structure if it creates an undefined atomType else: - structures.append(structure) + if not (structure.getNetCharge() and structure.containsSurfaceSite()): + structures.append(structure) return structures @@ -540,15 +505,6 @@ def generate_adj_lone_pair_radical_multiple_bond_resonance_structures(mol): atom2.updateCharge() # Make a copy of structure structure = mol.copy(deep=True) - # Also copy the connectivity values, since they are the same - # for all resonance structures - for index in xrange(len(mol.vertices)): - v1 = mol.vertices[index] - v2 = structure.vertices[index] - v2.connectivity1 = v1.connectivity1 - v2.connectivity2 = v1.connectivity2 - v2.connectivity3 = v1.connectivity3 - v2.sortingLabel = v1.sortingLabel # Restore current structure if direction == 1: # The direction the bond order atom1.incrementLonePairs() @@ -592,15 +548,6 @@ def generate_N5dc_radical_resonance_structures(mol): atom3.updateCharge() # Make a copy of structure structure = mol.copy(deep=True) - # Also copy the connectivity values, since they are the same - # for all resonance structures - for index in xrange(len(mol.vertices)): - v1 = mol.vertices[index] - v2 = structure.vertices[index] - v2.connectivity1 = v1.connectivity1 - v2.connectivity2 = v1.connectivity2 - v2.connectivity3 = v1.connectivity3 - v2.sortingLabel = v1.sortingLabel # Restore current structure atom2.incrementRadical() atom2.decrementLonePairs() @@ -636,14 +583,9 @@ def generate_optimal_aromatic_resonance_structures(mol, features=None): if not features['isCyclic']: return [] + # Copy the molecule so we don't affect the original molecule = mol.copy(deep=True) - # First get all rings in the molecule - rings = molecule.getAllSimpleCyclesOfSize(6) - - # Then determine which ones are aromatic - aromatic_bonds = molecule.getAromaticRings(rings)[1] - # Attempt to rearrange electrons to obtain a structure with the most aromatic rings # Possible rearrangements include aryne resonance and allyl resonance res_list = [generate_aryne_resonance_structures] @@ -657,38 +599,37 @@ def generate_optimal_aromatic_resonance_structures(mol, features=None): _generate_resonance_structures(kekule_list, res_list) - if len(kekule_list) > 1: - # We found additional structures, so we need to evaluate all of them - max_num = 0 - mol_list = [] - - # Iterate through the adjacent resonance structures and keep the structures with the most aromatic rings - for mol0 in kekule_list: - aromatic_bonds = mol0.getAromaticRings()[1] - if len(aromatic_bonds) > max_num: - max_num = len(aromatic_bonds) - mol_list = [(mol0, aromatic_bonds)] - elif len(aromatic_bonds) == max_num: - mol_list.append((mol0, aromatic_bonds)) - else: - # Otherwise, it is not possible to increase the number of aromatic rings by moving electrons, - # so go ahead with the inputted form of the molecule - mol_list = [(molecule, aromatic_bonds)] + # Sort all of the generated structures by number of perceived aromatic rings + mol_dict = {} + for mol0 in kekule_list: + aromatic_bonds = mol0.getAromaticRings()[1] + num_aromatic = len(aromatic_bonds) + mol_dict.setdefault(num_aromatic, []).append((mol0, aromatic_bonds)) + + # List of potential number of aromatic rings, sorted from largest to smallest + arom_options = sorted(mol_dict.keys(), reverse=True) new_mol_list = [] + for num in arom_options: + mol_list = mol_dict[num] + # Generate the aromatic resonance structure(s) + for mol0, aromatic_bonds in mol_list: + # Aromatize the molecule in place + result = generate_aromatic_resonance_structure(mol0, aromatic_bonds, copy=False) + if not result: + # We failed to aromatize this molecule + # This could be due to incorrect aromaticity perception by RDKit + continue - # Generate the aromatic resonance structure(s) - for mol0, aromatic_bonds in mol_list: - # Aromatize the molecule in place - success = generate_aromatic_resonance_structure(mol0, aromatic_bonds, copy=False) - if not success: - continue + for mol1 in new_mol_list: + if mol1.isIsomorphic(mol0): + break + else: + new_mol_list.append(mol0) - for mol1 in new_mol_list: - if mol1.isIsomorphic(mol0): - break - else: - new_mol_list.append(mol0) + if new_mol_list: + # We found the most aromatic resonance structures so there's no need to try smaller numbers + break return new_mol_list @@ -823,15 +764,6 @@ def generate_aryne_resonance_structures(mol): bond.setOrderStr(new_orders[i]) # Make a copy of the molecule new_mol = mol.copy(deep=True) - # Also copy the connectivity values, since they are the same - # for all resonance structures - for i in xrange(len(mol.vertices)): - v1 = mol.vertices[i] - v2 = new_mol.vertices[i] - v2.connectivity1 = v1.connectivity1 - v2.connectivity2 = v1.connectivity2 - v2.connectivity3 = v1.connectivity3 - v2.sortingLabel = v1.sortingLabel # Undo the changes to the current molecule for i, bond in enumerate(bond_list): bond.setOrderStr(bond_orders[i]) @@ -1085,7 +1017,7 @@ def _clar_optimization(mol, constraints=None, max_num=None): raise ILPSolutionError('Unable to add constraint, likely due to ' 'inconsistent aromatic ring perception.') else: - raise e + raise status = lpsolve('solve', lp) obj_val, solution = lpsolve('get_solution', lp)[0:2] diff --git a/rmgpy/molecule/resonanceTest.py b/rmgpy/molecule/resonanceTest.py index 6135197f83..b58492f9b3 100644 --- a/rmgpy/molecule/resonanceTest.py +++ b/rmgpy/molecule/resonanceTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -258,13 +258,37 @@ def testAromaticWithLonePairResonance(self): molList = generate_resonance_structures(Molecule(SMILES="c1ccccc1CC=N[O]")) self.assertEqual(len(molList), 4) - @work_in_progress def testAromaticWithNResonance(self): - """Test resonance structure generation for aromatic species with N5ddc <=> N5tc resonance""" - # WIP: currently generate_N5dc_resonance_structures does not apply for aromatic structures + """Test resonance structure generation for aromatic species with lone pair resonance""" molList = generate_resonance_structures(Molecule(SMILES="c1ccccc1CCN=[N+]=[N-]")) - self.assertEqual(len(molList), 4) - # TODO: this test cannot be run because RDKit (which checks for aromaticity) cannot process hyper-valence N + self.assertEqual(len(molList), 2) + + def testAromaticWithONResonance(self): + """Test resonance structure generation for aromatic species with heteroatoms + + This test was specifically designed to recreate RMG-Py issue #1598. + Key conditions: having heteroatoms, starting with aromatic structure, and keep_isomorphic=True + """ + molList = generate_resonance_structures(Molecule().fromAdjacencyList(""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 O u1 p2 c0 {4,S} +3 O u0 p3 c-1 {4,S} +4 N u0 p0 c+1 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {11,S} +7 C u0 p0 c0 {5,B} {10,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {12,S} +9 C u0 p0 c0 {8,B} {10,B} {13,S} +10 C u0 p0 c0 {7,B} {9,B} {14,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} +"""), keep_isomorphic=True) + self.assertEqual(len(molList), 1) def testNoClarStructures(self): """Test that we can turn off Clar structure generation.""" @@ -1141,6 +1165,59 @@ def testFalseNegativePolycylicAromaticityPerception2(self): self.assertEqual(len(out), 7) self.assertTrue(any([m.isIsomorphic(aromatic) for m in out])) + @work_in_progress + def testInconsistentAromaticStructureGeneration(self): + """Test an unusual case of inconsistent aromaticity perception.""" + mol1 = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {7,D} {10,S} +5 C u1 p0 c0 {3,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {8,D} {13,S} +7 C u0 p0 c0 {3,S} {4,D} {17,S} +8 C u0 p0 c0 {5,S} {6,D} {14,S} +9 C u0 p0 c0 {5,S} {10,D} {15,S} +10 C u0 p0 c0 {4,S} {9,D} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +""") + + mol2 = Molecule().fromAdjacencyList(""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {7,D} {9,S} +5 C u1 p0 c0 {3,S} {8,S} {10,S} +6 C u0 p0 c0 {1,S} {8,D} {13,S} +7 C u0 p0 c0 {3,S} {4,D} {16,S} +8 C u0 p0 c0 {5,S} {6,D} {15,S} +9 C u0 p0 c0 {4,S} {10,D} {17,S} +10 C u0 p0 c0 {5,S} {9,D} {14,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +""") + + # These two slightly different adjlists should be the same structure + self.assertTrue(mol1.isIsomorphic(mol2)) + + # However, they give different resonance structures + res1 = generate_resonance_structures(mol1) + res2 = generate_resonance_structures(mol2) + self.assertEqual(res1, res2) + class ClarTest(unittest.TestCase): """ @@ -1332,3 +1409,13 @@ def testExocyclicDB(self): newmol = generate_clar_structures(mol) self.assertEquals(len(newmol), 0) + + def testSurfaceO(self): + """Test resonance structure generation for surface adsorbed O=X + + Should not crash.""" + # See https://github.com/cfgoldsmith/RMG-Py/issues/43 + mol_list = generate_resonance_structures(Molecule().fromAdjacencyList("""OX +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D}""")) + self.assertEquals(len(mol_list), 1) diff --git a/rmgpy/molecule/symmetry.pxd b/rmgpy/molecule/symmetry.pxd index efec26b090..82c102570e 100644 --- a/rmgpy/molecule/symmetry.pxd +++ b/rmgpy/molecule/symmetry.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/symmetry.py b/rmgpy/molecule/symmetry.py index b3beda2190..b7a89a20c6 100644 --- a/rmgpy/molecule/symmetry.py +++ b/rmgpy/molecule/symmetry.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/symmetryTest.py b/rmgpy/molecule/symmetryTest.py index a01b5d0ee2..cd80d94888 100644 --- a/rmgpy/molecule/symmetryTest.py +++ b/rmgpy/molecule/symmetryTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/translator.pxd b/rmgpy/molecule/translator.pxd index 0d6c48416d..7ccef4717f 100644 --- a/rmgpy/molecule/translator.pxd +++ b/rmgpy/molecule/translator.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/translator.py b/rmgpy/molecule/translator.py index 2ac3bc1ee6..d412818c6b 100644 --- a/rmgpy/molecule/translator.py +++ b/rmgpy/molecule/translator.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -84,6 +84,11 @@ 1 C u1 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} """, + '[X]': # Surface site + """ + multiplicity 1 + 1 X u0 + """ } #: This dictionary is used to shortcut lookups of a molecule's SMILES string from its chemical formula. @@ -255,8 +260,6 @@ def fromInChI(mol, inchistr, backend='try-all'): a user-specified backend for conversion, currently supporting rdkit (default) and openbabel. """ - mol.InChI = inchistr - if inchiutil.INCHI_PREFIX in inchistr: return _read(mol, inchistr, 'inchi', backend) else: diff --git a/rmgpy/molecule/translatorTest.py b/rmgpy/molecule/translatorTest.py index 25f2e7b240..e0d99635ac 100644 --- a/rmgpy/molecule/translatorTest.py +++ b/rmgpy/molecule/translatorTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/util.py b/rmgpy/molecule/util.py index 8aa2cf3df1..63fca67323 100644 --- a/rmgpy/molecule/util.py +++ b/rmgpy/molecule/util.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -52,6 +52,12 @@ def retrieveElementCount(obj): element_count[element] += int(count) else: element_count[element] = int(count) + + # For surface species, replace Pt with X again + if 'Pt' in element_count: + element_count['X'] = element_count['Pt'] + del element_count['Pt'] + return element_count elif isinstance(obj, Molecule): diff --git a/rmgpy/molecule/utilTest.py b/rmgpy/molecule/utilTest.py index 16b4b17af8..5b1b8df49d 100644 --- a/rmgpy/molecule/utilTest.py +++ b/rmgpy/molecule/utilTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/molecule/vf2.pxd b/rmgpy/molecule/vf2.pxd index 8720f74cdd..409af45dbf 100644 --- a/rmgpy/molecule/vf2.pxd +++ b/rmgpy/molecule/vf2.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -36,19 +36,20 @@ cdef class VF2: cdef dict initialMapping cdef bint subgraph cdef bint findAll + cdef bint strict cdef bint isMatch cdef list mappingList - cpdef bint isIsomorphic(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=?) except -2 + cpdef bint isIsomorphic(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=?, bint strict=?) except -2 - cpdef list findIsomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=?) + cpdef list findIsomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=?, bint strict=?) cpdef bint isSubgraphIsomorphic(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=?) except -2 cpdef list findSubgraphIsomorphisms(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=?) - cdef isomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint subgraph, bint findAll, bint saveOrder=?) + cdef isomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint subgraph, bint findAll, bint saveOrder=?, bint strict=?) cdef bint match(self, int callDepth) except -2 diff --git a/rmgpy/molecule/vf2.pyx b/rmgpy/molecule/vf2.pyx index 1158e8f690..7378865fe8 100644 --- a/rmgpy/molecule/vf2.pyx +++ b/rmgpy/molecule/vf2.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -27,7 +27,7 @@ """ This module contains graph ismorphism functions that implement the VF2 -algorithm of Vento and Foggia. +algorithm of Vento and Foggia. http://dx.doi.org/10.1109/TPAMI.2004.75 """ cimport cython @@ -63,22 +63,22 @@ cdef class VF2: self.graph2 = value self.graph2.sortVertices() - cpdef bint isIsomorphic(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=False) except -2: + cpdef bint isIsomorphic(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=False, bint strict=True) except -2: """ Return ``True`` if graph `graph1` is isomorphic to graph `graph2` with the optional initial mapping `initialMapping`, or ``False`` otherwise. """ - self.isomorphism(graph1, graph2, initialMapping, False, False, saveOrder) + self.isomorphism(graph1, graph2, initialMapping, False, False, saveOrder=saveOrder, strict=strict) return self.isMatch - cpdef list findIsomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=False): + cpdef list findIsomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=False, bint strict=True): """ Return a list of dicts of all valid isomorphism mappings from graph `graph1` to graph `graph2` with the optional initial mapping `initialMapping`. If no valid isomorphisms are found, an empty list is returned. """ - self.isomorphism(graph1, graph2, initialMapping, False, True, saveOrder) + self.isomorphism(graph1, graph2, initialMapping, False, True, saveOrder=saveOrder, strict=strict) return self.mappingList cpdef bint isSubgraphIsomorphic(self, Graph graph1, Graph graph2, dict initialMapping, bint saveOrder=False) except -2: @@ -100,7 +100,7 @@ cdef class VF2: self.isomorphism(graph1, graph2, initialMapping, True, True, saveOrder) return self.mappingList - cdef isomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint subgraph, bint findAll, bint saveOrder=False): + cdef isomorphism(self, Graph graph1, Graph graph2, dict initialMapping, bint subgraph, bint findAll, bint saveOrder=False, bint strict=True): """ Evaluate the isomorphism relationship between graphs `graph1` and `graph2` with optional initial mapping `initialMapping`. If `subgraph` @@ -121,6 +121,7 @@ cdef class VF2: self.initialMapping = initialMapping self.subgraph = subgraph self.findAll = findAll + self.strict = strict # Clear previous result self.isMatch = False @@ -203,6 +204,17 @@ cdef class VF2: return True # Create list of pairs of candidates for inclusion in mapping + """ + 10.1109/TPAMI.2004.75 says: + "The set P(s) will be made of all the node pairs (n,m), + with n belonging to T1out(s) and m to T2out(s), + unless one of these two sets is empty. In this case, + the set P(s) is likewise obtained by considering + T1in(s) and T2in(s), respectively." + + But: for us, bonds are not directional, so ignore Tin(s) + and just use Tout(s) which is what we call "terminals". + """ hasTerminals = False for vertex2 in self.graph2.vertices: if vertex2.ignore: @@ -212,14 +224,32 @@ cdef class VF2: hasTerminals = True break else: - vertex2 = self.graph2.vertices[0] - + """ + "In presence of not connected graphs, for some state s, + all of the above sets may be empty. In this case, + the set of candidate pairs making up P(s) will be + the set Pd(s) of all the pairs of nodes not contained + neither in G1(s) nor in G2(s)." + + So: use nodes not yet mapped. + """ + # Take first unmapped vertex + for vertex2 in self.graph2.vertices: + if vertex2.mapping is None: + break + else: + raise VF2Error("Still seeking candidate pairs but all nodes in graph2 are already mapped.") + for vertex1 in self.graph1.vertices: if vertex1.ignore: continue # If terminals are available, then skip vertices in the first # graph that are not terminals - if hasTerminals and not vertex1.terminal: continue + if hasTerminals and not vertex1.terminal: + continue + # Otherwise take any node that is not already matched + if vertex1.mapping is not None: + continue # Propose a pairing if self.feasible(vertex1, vertex2): # Add proposed match to mapping @@ -230,7 +260,7 @@ cdef class VF2: return True # Undo proposed match self.removeFromMapping(vertex1, vertex2) - + # None of the proposed matches led to a complete isomorphism, so return False return False @@ -256,7 +286,7 @@ cdef class VF2: if self.subgraph: if not vertex1.isSpecificCaseOf(vertex2): return False else: - if not vertex1.equivalent(vertex2): return False + if not vertex1.equivalent(vertex2, strict=self.strict): return False # Semantic check #2: adjacent vertices to vertex1 and vertex2 that are # already mapped should be connected by equivalent edges @@ -266,12 +296,15 @@ cdef class VF2: if vert1 not in vertex1.edges: # The vertices are joined in graph2, but not in graph1 return False - edge1 = vertex1.edges[vert1] - edge2 = vertex2.edges[vert2] - if self.subgraph: - if not edge1.isSpecificCaseOf(edge2): return False - else: - if not edge1.equivalent(edge2): return False + if self.strict: + # Check that the edges are equivalent + # If self.strict=False, we only care that the edge exists + edge1 = vertex1.edges[vert1] + edge2 = vertex2.edges[vert2] + if self.subgraph: + if not edge1.isSpecificCaseOf(edge2): return False + else: + if not edge1.equivalent(edge2): return False # There could still be edges in graph1 that aren't in graph2; this is okay # for subgraph matching, but not for exact matching diff --git a/rmgpy/molecule/vf2Test.py b/rmgpy/molecule/vf2Test.py index 7e1aff6f2a..91163630ff 100644 --- a/rmgpy/molecule/vf2Test.py +++ b/rmgpy/molecule/vf2Test.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/__init__.py b/rmgpy/pdep/__init__.py index 247f5af54e..6e2c1424ac 100644 --- a/rmgpy/pdep/__init__.py +++ b/rmgpy/pdep/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/collision.pxd b/rmgpy/pdep/collision.pxd index 2cfb8538d6..59b8864299 100644 --- a/rmgpy/pdep/collision.pxd +++ b/rmgpy/pdep/collision.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -27,12 +27,13 @@ cimport numpy +from rmgpy.rmgobject cimport RMGObject from rmgpy.quantity cimport ScalarQuantity, ArrayQuantity ################################################################################ -cdef class SingleExponentialDown: +cdef class SingleExponentialDown(RMGObject): cdef public ScalarQuantity _alpha0, _T0 cdef public double n diff --git a/rmgpy/pdep/collision.pyx b/rmgpy/pdep/collision.pyx index ebfd9be451..7d13bd327c 100644 --- a/rmgpy/pdep/collision.pyx +++ b/rmgpy/pdep/collision.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -41,7 +41,7 @@ from rmgpy.exceptions import CollisionError ################################################################################ -cdef class SingleExponentialDown: +cdef class SingleExponentialDown(RMGObject): """ A representation of a single exponential down model of collisional energy transfer. The attributes are: @@ -94,12 +94,13 @@ cdef class SingleExponentialDown: def __get__(self): return self._alpha0 def __set__(self, value): - try: - self._alpha0 = quantity.Frequency(value) - self._alpha0.value_si *= constants.h * constants.c * 100. * constants.Na - self._alpha0.units = 'kJ/mol' - except quantity.QuantityError: - self._alpha0 = quantity.Energy(value) + if value is not None: + try: + self._alpha0 = quantity.Frequency(value) + self._alpha0.value_si *= constants.h * constants.c * 100. * constants.Na + self._alpha0.units = 'kJ/mol' + except quantity.QuantityError: + self._alpha0 = quantity.Energy(value) property T0: """The reference temperature.""" diff --git a/rmgpy/pdep/collisionTest.py b/rmgpy/pdep/collisionTest.py index 15296f29b2..f62a2ae07a 100644 --- a/rmgpy/pdep/collisionTest.py +++ b/rmgpy/pdep/collisionTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configuration.pxd b/rmgpy/pdep/configuration.pxd index 2cc37155f4..b6fb076257 100644 --- a/rmgpy/pdep/configuration.pxd +++ b/rmgpy/pdep/configuration.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configuration.pyx b/rmgpy/pdep/configuration.pyx index c0212b699c..fe6caebb1a 100644 --- a/rmgpy/pdep/configuration.pyx +++ b/rmgpy/pdep/configuration.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/configurationTest.py b/rmgpy/pdep/configurationTest.py index ef6f87781c..0655e45938 100644 --- a/rmgpy/pdep/configurationTest.py +++ b/rmgpy/pdep/configurationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/cse.pyx b/rmgpy/pdep/cse.pyx index 2f6234457f..4f0a168c6a 100644 --- a/rmgpy/pdep/cse.pyx +++ b/rmgpy/pdep/cse.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/draw.py b/rmgpy/pdep/draw.py index 5b521045e6..447497fb89 100644 --- a/rmgpy/pdep/draw.py +++ b/rmgpy/pdep/draw.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/me.pyx b/rmgpy/pdep/me.pyx index c3a758611f..4bf9dc2ed5 100644 --- a/rmgpy/pdep/me.pyx +++ b/rmgpy/pdep/me.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/msc.pyx b/rmgpy/pdep/msc.pyx index b48b5ce0d6..9ff24ff591 100644 --- a/rmgpy/pdep/msc.pyx +++ b/rmgpy/pdep/msc.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 6f1bdfa92c..a2ac042794 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/networkTest.py b/rmgpy/pdep/networkTest.py index 202d1e7427..868cc288d8 100644 --- a/rmgpy/pdep/networkTest.py +++ b/rmgpy/pdep/networkTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/reaction.pxd b/rmgpy/pdep/reaction.pxd index 1baee61739..85e1fe8153 100644 --- a/rmgpy/pdep/reaction.pxd +++ b/rmgpy/pdep/reaction.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/reaction.pyx b/rmgpy/pdep/reaction.pyx index ceeab40f34..1dd104e415 100644 --- a/rmgpy/pdep/reaction.pyx +++ b/rmgpy/pdep/reaction.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/pdep/rs.pyx b/rmgpy/pdep/rs.pyx index dac8996454..61823b4163 100644 --- a/rmgpy/pdep/rs.pyx +++ b/rmgpy/pdep/rs.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/__init__.py b/rmgpy/qm/__init__.py index 7be6a93639..cf6da97f81 100644 --- a/rmgpy/qm/__init__.py +++ b/rmgpy/qm/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/gaussian.py b/rmgpy/qm/gaussian.py index 813c3e14ae..4cc21f2da9 100644 --- a/rmgpy/qm/gaussian.py +++ b/rmgpy/qm/gaussian.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/gaussianTest.py b/rmgpy/qm/gaussianTest.py index 5a11be3749..b4bb303d6d 100644 --- a/rmgpy/qm/gaussianTest.py +++ b/rmgpy/qm/gaussianTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/main.py b/rmgpy/qm/main.py index 17e3a8d186..7dd0cb4504 100644 --- a/rmgpy/qm/main.py +++ b/rmgpy/qm/main.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -29,6 +29,7 @@ ############################################################################### import os +from multiprocessing import Pool import logging @@ -36,6 +37,7 @@ import rmgpy.qm.gaussian from rmgpy.data.thermo import ThermoLibrary + class QMSettings(): """ A minimal class to store settings related to quantum mechanics calculations. @@ -226,7 +228,50 @@ def getThermoData(self, molecule): else: raise Exception("Unknown QM software '{0}'".format(self.settings.software)) return thermo0 - + + def runJobs(self, spc_list, procnum=1): + """ + Run QM jobs for the provided species list (in parallel if requested). + """ + mol_list = [] + for spc in spc_list: + if spc.molecule[0].getRadicalCount() > self.settings.maxRadicalNumber: + for molecule in spc.molecule: + if self.settings.onlyCyclics and molecule.isCyclic(): + saturated_mol = molecule.copy(deep=True) + saturated_mol.saturate_radicals() + if saturated_mol not in mol_list: + mol_list.append(saturated_mol) + else: + if self.settings.onlyCyclics and spc.molecule[0].isCyclic(): + if spc.molecule[0] not in mol_list: + mol_list.append(spc.molecule[0]) + if mol_list: + # Zip arguments for use in map. + qm_arg_list = [(self, mol) for mol in mol_list] + + if procnum == 1: + logging.info('Writing QM files with {0} process.'.format(procnum)) + map(_write_QMfiles_star, qm_arg_list) + elif procnum > 1: + logging.info('Writing QM files with {0} processes.'.format(procnum)) + p = Pool(processes=procnum) + p.map(_write_QMfiles_star, qm_arg_list) + p.close() + p.join() + + +def _write_QMfiles_star(args): + """Wrapper to unpack zipped arguments for use with map""" + return _write_QMfiles(*args) + + +def _write_QMfiles(quantumMechanics, mol): + """ + If quantumMechanics is turned on thermo is calculated in parallel here. + """ + quantumMechanics.getThermoData(mol) + def save(rmg): # Save the QM thermo to a library if QM was turned on diff --git a/rmgpy/qm/mainTest.py b/rmgpy/qm/mainTest.py index 1e4a374fd4..dfbc732fa8 100644 --- a/rmgpy/qm/mainTest.py +++ b/rmgpy/qm/mainTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -36,29 +36,31 @@ from rmgpy import getPath from rmgpy.qm.main import QMSettings, QMCalculator from rmgpy.molecule import Molecule +from rmgpy.species import Species from rmgpy.qm.gaussian import Gaussian from rmgpy.qm.mopac import Mopac + class TestQMSettings(unittest.TestCase): """ Contains unit tests for the QMSettings class. """ - + def setUp(self): """ A function run before each unit test in this class. """ - RMGpy_path = os.path.normpath(os.path.join(getPath(),'..')) - - self.settings1 = QMSettings(software = 'mopac', - method = 'pm3', - fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles'), - scratchDirectory = None, - onlyCyclics = False, - maxRadicalNumber = 0, - ) - + RMGpy_path = os.path.normpath(os.path.join(getPath(), '..')) + + self.settings1 = QMSettings(software='mopac', + method='pm3', + fileStore=os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles'), + scratchDirectory=None, + onlyCyclics=False, + maxRadicalNumber=0, + ) + self.settings2 = QMSettings() def testCheckAllSet(self): @@ -69,223 +71,242 @@ def testCheckAllSet(self): self.settings1.checkAllSet() except AssertionError: self.fail("checkAllSet() raised unexpected AssertionError.") - + with self.assertRaises(AssertionError): self.settings2.checkAllSet() + class TestQMCalculator(unittest.TestCase): - """ - Contains unit tests for the QMSettings class. - """ - - mopExecutablePath = Mopac.executablePath - if not os.path.exists(mopExecutablePath): - NO_MOPAC = NO_LICENCE = True - else: - NO_MOPAC = False - process = subprocess.Popen(mopExecutablePath, - stdin=subprocess.PIPE, - stdout=subprocess.PIPE, - stderr=subprocess.PIPE) - stdut, stderr = process.communicate("\n") - NO_LICENCE = 'To install the MOPAC license' in stderr - - gaussExecutablePath = Gaussian.executablePath - NO_GAUSSIAN = not os.path.exists(gaussExecutablePath) - - - def setUp(self): - """ - A function run before each unit test in this class. - """ - RMGpy_path = os.path.normpath(os.path.join(getPath(),'..')) - - fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles') - - self.mop1 = QMCalculator(software = 'mopac', - method = 'pm3', - fileStore = fileStore - ) - - self.mop2 = QMCalculator(software = 'mopac', - method = 'pm6', - ) - - self.mop3 = QMCalculator(software = 'mopac', - method = 'pm7', - fileStore = fileStore - ) - - self.mop4 = QMCalculator(software = 'mopac', - method = 'pm8', - fileStore = fileStore - ) - - self.gauss1 = QMCalculator(software = 'gaussian', - method = 'pm3', - ) - - self.gauss2 = QMCalculator(software = 'gaussian', - method = 'pm6', - fileStore = fileStore - ) - - self.gauss3 = QMCalculator(software = 'gaussian', - method = 'pm7', - fileStore = fileStore - ) - - self.molpro1 = QMCalculator(software = 'molpro', - method = 'mp2', - fileStore = fileStore - ) - - self.qmmol1 = QMCalculator(fileStore=fileStore) - - self.qmmol2 = QMCalculator(fileStore=fileStore) - - def testSetDefaultOutputDirectory(self): - """ - Test that setDefaultOutputDirectory() works correctly. - """ - self.assertIsNotNone(self.mop1.settings.fileStore) - self.assertIsNotNone(self.mop3.settings.fileStore) - self.assertIsNotNone(self.gauss2.settings.fileStore) - - self.assertIsNone(self.mop2.settings.fileStore) - self.assertIsNone(self.gauss1.settings.fileStore) - - self.assertIsNone(self.mop1.settings.scratchDirectory) - self.assertIsNone(self.mop2.settings.scratchDirectory) - self.assertIsNone(self.mop3.settings.scratchDirectory) - self.assertIsNone(self.gauss1.settings.scratchDirectory) - self.assertIsNone(self.gauss2.settings.scratchDirectory) - - # Now set the default directories for those not set - outputDirectory = os.path.join(self.mop1.settings.fileStore, '..','..') - self.mop1.setDefaultOutputDirectory(outputDirectory) - self.mop2.setDefaultOutputDirectory(outputDirectory) - self.mop3.setDefaultOutputDirectory(outputDirectory) - self.gauss1.setDefaultOutputDirectory(outputDirectory) - self.gauss2.setDefaultOutputDirectory(outputDirectory) - - self.assertIsNotNone(self.mop1.settings.fileStore) - self.assertIsNotNone(self.mop2.settings.fileStore) - self.assertIsNotNone(self.mop3.settings.fileStore) - self.assertIsNotNone(self.gauss1.settings.fileStore) - self.assertIsNotNone(self.gauss2.settings.fileStore) - self.assertIsNotNone(self.mop1.settings.scratchDirectory) - self.assertIsNotNone(self.mop2.settings.scratchDirectory) - self.assertIsNotNone(self.mop3.settings.scratchDirectory) - self.assertIsNotNone(self.gauss1.settings.scratchDirectory) - self.assertIsNotNone(self.gauss2.settings.scratchDirectory) - - def testInitialize(self): - """ - Test that initialize() works correctly. - """ - - # Now set the default directories for those not set - outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') - self.mop1.setDefaultOutputDirectory(outputDirectory) - self.mop2.setDefaultOutputDirectory(outputDirectory) - self.mop3.setDefaultOutputDirectory(outputDirectory) - self.gauss1.setDefaultOutputDirectory(outputDirectory) - self.gauss2.setDefaultOutputDirectory(outputDirectory) - - try: - self.mop1.initialize() - self.mop2.initialize() - self.mop3.initialize() - self.gauss1.initialize() - self.gauss2.initialize() - except AssertionError: - self.fail("initialize() raised unexpected AssertionError.") - except Exception: - self.fail("initialize() raised Exception. Output file paths not correctly set.") - - def testGetThermoData(self): - """ - Test that getThermoData() fails when expected. - """ - outputDirectory = os.path.join(self.mop4.settings.fileStore, '..', '..') - self.mop4.setDefaultOutputDirectory(outputDirectory) - self.gauss3.setDefaultOutputDirectory(outputDirectory) - self.molpro1.setDefaultOutputDirectory(outputDirectory) - - mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1') - - with self.assertRaises(Exception): - self.mop4.getThermoData(mol) - self.gauss3.getThermoData(mol) - self.molpro1.getThermoData(mol) - - @unittest.skipIf(NO_MOPAC, "MOPAC not found. Try resetting your environment variables if you want to use it.") - @unittest.skipIf(NO_LICENCE, "MOPAC license not installed. Run mopac for instructions") - def testGetThermoDataMopac(self): - """ - Test that Mocpac getThermoData() works correctly. - """ - outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') - self.mop1.setDefaultOutputDirectory(outputDirectory) - self.mop2.setDefaultOutputDirectory(outputDirectory) - self.mop3.setDefaultOutputDirectory(outputDirectory) - - mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1') - - for directory in (self.mop1.settings.fileStore, self.mop1.settings.scratchDirectory): - shutil.rmtree(directory, ignore_errors=True) - - for directory in (self.mop2.settings.fileStore, self.mop2.settings.scratchDirectory): - shutil.rmtree(directory, ignore_errors=True) - - for directory in (self.mop3.settings.fileStore, self.mop3.settings.scratchDirectory): - shutil.rmtree(directory, ignore_errors=True) - - thermo1 = self.mop1.getThermoData(mol) - thermo2 = self.mop2.getThermoData(mol) - thermo3 = self.mop3.getThermoData(mol) - - self.assertTrue(thermo1.comment.startswith('QM MopacMolPM3')) - self.assertTrue(thermo2.comment.startswith('QM MopacMolPM6')) - self.assertTrue(thermo3.comment.startswith('QM MopacMolPM7')) - - self.assertAlmostEqual(thermo1.H298.value_si, 169708.0608, 1) # to 1 decimal place - self.assertAlmostEqual(thermo1.S298.value_si, 334.5007584, 1) # to 1 decimal place - self.assertAlmostEqual(thermo2.H298.value_si, 167704.4270, 1) # to 1 decimal place - self.assertAlmostEqual(thermo2.S298.value_si, 338.0999241, 1) # to 1 decimal place - self.assertAlmostEqual(thermo3.H298.value_si, 166168.8571, 1) # to 1 decimal place - self.assertAlmostEqual(thermo3.S298.value_si, 336.3330406, 1) # to 1 decimal place - - @unittest.skipIf(NO_GAUSSIAN, "Gaussian not found. Try resetting your environment variables if you want to use it.") - def testGetThermoDataGaussian(self): - """ - Test that Gaussian getThermoData() works correctly. - """ - outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') - self.gauss1.setDefaultOutputDirectory(outputDirectory) - self.gauss2.setDefaultOutputDirectory(outputDirectory) - - mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1') - - for directory in (self.gauss1.settings.fileStore, self.gauss1.settings.scratchDirectory): - shutil.rmtree(directory, ignore_errors=True) - - for directory in (self.gauss1.settings.fileStore, self.gauss2.settings.scratchDirectory): - shutil.rmtree(directory, ignore_errors=True) - - thermo1 = self.gauss1.getThermoData(mol) - thermo2 = self.gauss2.getThermoData(mol) - - self.assertTrue(thermo1.comment.startswith('QM GaussianMolPM3')) - self.assertTrue(thermo2.comment.startswith('QM GaussianMolPM6')) - - self.assertAlmostEqual(thermo1.H298.value_si, 169908.3376, 0) # to 1 decimal place - self.assertAlmostEqual(thermo1.S298.value_si, 335.5438748, 0) # to 1 decimal place - self.assertAlmostEqual(thermo2.H298.value_si, 169326.2504, 0) # to 1 decimal place - self.assertAlmostEqual(thermo2.S298.value_si, 338.2696063, 0) # to 1 decimal place + """ + Contains unit tests for the QMSettings class. + """ + + mopExecutablePath = Mopac.executablePath + if not os.path.exists(mopExecutablePath): + NO_MOPAC = NO_LICENCE = True + else: + NO_MOPAC = False + process = subprocess.Popen(mopExecutablePath, + stdin=subprocess.PIPE, + stdout=subprocess.PIPE, + stderr=subprocess.PIPE) + stdut, stderr = process.communicate("\n") + NO_LICENCE = 'To install the MOPAC license' in stderr + + gaussExecutablePath = Gaussian.executablePath + NO_GAUSSIAN = not os.path.exists(gaussExecutablePath) + + def setUp(self): + """ + A function run before each unit test in this class. + """ + rmg_path = os.path.normpath(os.path.join(getPath(), '..')) + self.fileStore = os.path.join(rmg_path, 'testing', 'qm', 'QMfiles') + + self.mop1 = QMCalculator(software='mopac', + method='pm3', + fileStore=self.fileStore + ) + + self.mop2 = QMCalculator(software='mopac', + method='pm6', + ) + + self.mop3 = QMCalculator(software='mopac', + method='pm7', + fileStore=self.fileStore + ) + + self.mop4 = QMCalculator(software='mopac', + method='pm8', + fileStore=self.fileStore + ) + + self.gauss1 = QMCalculator(software='gaussian', + method='pm3', + ) + + self.gauss2 = QMCalculator(software='gaussian', + method='pm6', + fileStore=self.fileStore + ) + + self.gauss3 = QMCalculator(software='gaussian', + method='pm7', + fileStore=self.fileStore + ) + + self.molpro1 = QMCalculator(software='molpro', + method='mp2', + fileStore=self.fileStore + ) + + self.qmmol1 = QMCalculator(fileStore=self.fileStore) + + self.qmmol2 = QMCalculator(fileStore=self.fileStore) + + def testSetDefaultOutputDirectory(self): + """ + Test that setDefaultOutputDirectory() works correctly. + """ + self.assertIsNotNone(self.mop1.settings.fileStore) + self.assertIsNotNone(self.mop3.settings.fileStore) + self.assertIsNotNone(self.gauss2.settings.fileStore) + + self.assertIsNone(self.mop2.settings.fileStore) + self.assertIsNone(self.gauss1.settings.fileStore) + + self.assertIsNone(self.mop1.settings.scratchDirectory) + self.assertIsNone(self.mop2.settings.scratchDirectory) + self.assertIsNone(self.mop3.settings.scratchDirectory) + self.assertIsNone(self.gauss1.settings.scratchDirectory) + self.assertIsNone(self.gauss2.settings.scratchDirectory) + + # Now set the default directories for those not set + outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') + self.mop1.setDefaultOutputDirectory(outputDirectory) + self.mop2.setDefaultOutputDirectory(outputDirectory) + self.mop3.setDefaultOutputDirectory(outputDirectory) + self.gauss1.setDefaultOutputDirectory(outputDirectory) + self.gauss2.setDefaultOutputDirectory(outputDirectory) + + self.assertIsNotNone(self.mop1.settings.fileStore) + self.assertIsNotNone(self.mop2.settings.fileStore) + self.assertIsNotNone(self.mop3.settings.fileStore) + self.assertIsNotNone(self.gauss1.settings.fileStore) + self.assertIsNotNone(self.gauss2.settings.fileStore) + self.assertIsNotNone(self.mop1.settings.scratchDirectory) + self.assertIsNotNone(self.mop2.settings.scratchDirectory) + self.assertIsNotNone(self.mop3.settings.scratchDirectory) + self.assertIsNotNone(self.gauss1.settings.scratchDirectory) + self.assertIsNotNone(self.gauss2.settings.scratchDirectory) + + def testInitialize(self): + """ + Test that initialize() works correctly. + """ + + # Now set the default directories for those not set + outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') + self.mop1.setDefaultOutputDirectory(outputDirectory) + self.mop2.setDefaultOutputDirectory(outputDirectory) + self.mop3.setDefaultOutputDirectory(outputDirectory) + self.gauss1.setDefaultOutputDirectory(outputDirectory) + self.gauss2.setDefaultOutputDirectory(outputDirectory) + + try: + self.mop1.initialize() + self.mop2.initialize() + self.mop3.initialize() + self.gauss1.initialize() + self.gauss2.initialize() + except AssertionError: + self.fail("initialize() raised unexpected AssertionError.") + except Exception: + self.fail("initialize() raised Exception. Output file paths not correctly set.") + + def testGetThermoData(self): + """ + Test that getThermoData() fails when expected. + """ + outputDirectory = os.path.join(self.mop4.settings.fileStore, '..', '..') + self.mop4.setDefaultOutputDirectory(outputDirectory) + self.gauss3.setDefaultOutputDirectory(outputDirectory) + self.molpro1.setDefaultOutputDirectory(outputDirectory) + + mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1') + + with self.assertRaises(Exception): + self.mop4.getThermoData(mol) + self.gauss3.getThermoData(mol) + self.molpro1.getThermoData(mol) + + @unittest.skipIf(NO_MOPAC, "MOPAC not found. Try resetting your environment variables if you want to use it.") + @unittest.skipIf(NO_LICENCE, "MOPAC license not installed. Run mopac for instructions") + def testGetThermoDataMopac(self): + """ + Test that Mocpac getThermoData() works correctly. + """ + outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') + self.mop1.setDefaultOutputDirectory(outputDirectory) + self.mop2.setDefaultOutputDirectory(outputDirectory) + self.mop3.setDefaultOutputDirectory(outputDirectory) + + mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1') + + for directory in (self.mop1.settings.fileStore, self.mop1.settings.scratchDirectory): + shutil.rmtree(directory, ignore_errors=True) + + for directory in (self.mop2.settings.fileStore, self.mop2.settings.scratchDirectory): + shutil.rmtree(directory, ignore_errors=True) + + for directory in (self.mop3.settings.fileStore, self.mop3.settings.scratchDirectory): + shutil.rmtree(directory, ignore_errors=True) + + thermo1 = self.mop1.getThermoData(mol) + thermo2 = self.mop2.getThermoData(mol) + thermo3 = self.mop3.getThermoData(mol) + + self.assertTrue(thermo1.comment.startswith('QM MopacMolPM3')) + self.assertTrue(thermo2.comment.startswith('QM MopacMolPM6')) + self.assertTrue(thermo3.comment.startswith('QM MopacMolPM7')) + + self.assertAlmostEqual(thermo1.H298.value_si, 169708.0608, 1) # to 1 decimal place + self.assertAlmostEqual(thermo1.S298.value_si, 334.5007584, 1) # to 1 decimal place + self.assertAlmostEqual(thermo2.H298.value_si, 167704.4270, 1) # to 1 decimal place + self.assertAlmostEqual(thermo2.S298.value_si, 338.0999241, 1) # to 1 decimal place + self.assertAlmostEqual(thermo3.H298.value_si, 166168.8571, 1) # to 1 decimal place + self.assertAlmostEqual(thermo3.S298.value_si, 336.3330406, 1) # to 1 decimal place + + @unittest.skipIf(NO_GAUSSIAN, "Gaussian not found. Try resetting your environment variables if you want to use it.") + def testGetThermoDataGaussian(self): + """ + Test that Gaussian getThermoData() works correctly. + """ + outputDirectory = os.path.join(self.mop1.settings.fileStore, '..', '..') + self.gauss1.setDefaultOutputDirectory(outputDirectory) + self.gauss2.setDefaultOutputDirectory(outputDirectory) + + mol = Molecule().fromSMILES('C1=CC=C2C=CC=CC2=C1') + + for directory in (self.gauss1.settings.fileStore, self.gauss1.settings.scratchDirectory): + shutil.rmtree(directory, ignore_errors=True) + + for directory in (self.gauss1.settings.fileStore, self.gauss2.settings.scratchDirectory): + shutil.rmtree(directory, ignore_errors=True) + + thermo1 = self.gauss1.getThermoData(mol) + thermo2 = self.gauss2.getThermoData(mol) + + self.assertTrue(thermo1.comment.startswith('QM GaussianMolPM3')) + self.assertTrue(thermo2.comment.startswith('QM GaussianMolPM6')) + + self.assertAlmostEqual(thermo1.H298.value_si, 169908.3376, 0) # to 1 decimal place + self.assertAlmostEqual(thermo1.S298.value_si, 335.5438748, 0) # to 1 decimal place + self.assertAlmostEqual(thermo2.H298.value_si, 169326.2504, 0) # to 1 decimal place + self.assertAlmostEqual(thermo2.S298.value_si, 338.2696063, 0) # to 1 decimal place + + @unittest.skipIf(NO_MOPAC, "MOPAC not found. Try resetting your environment variables if you want to use it.") + @unittest.skipIf(NO_LICENCE, "MOPAC license not installed. Run mopac for instructions") + def testRunJobs(self): + """Test that runJobs() works properly.""" + qm = QMCalculator(software='mopac', + method='pm3', + fileStore=self.fileStore, + onlyCyclics=True, + maxRadicalNumber=0, + ) + outputDirectory = os.path.join(qm.settings.fileStore, '..', '..') + qm.setDefaultOutputDirectory(outputDirectory) + + spc1 = Species().fromSMILES('c1ccccc1') + spc2 = Species().fromSMILES('CC1C=CC=CC=1') + spcList = [spc1, spc2] + + qm.runJobs(spcList, procnum=1) + ################################################################################ if __name__ == '__main__': - unittest.main( testRunner = unittest.TextTestRunner(verbosity=2) ) + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/rmgpy/qm/molecule.py b/rmgpy/qm/molecule.py index e79c3dc1b3..09c9996997 100644 --- a/rmgpy/qm/molecule.py +++ b/rmgpy/qm/molecule.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -204,10 +204,10 @@ def loadThermoDataFile(filePath): 'int32': numpy.int32, } exec resultFile in global_context, local_context - except IOError, e: + except IOError: logging.info("Couldn't read thermo file {0}".format(filePath)) return None - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError) as e: logging.error('The thermo file "{0}" was invalid:'.format(filePath)) logging.exception(e) return None diff --git a/rmgpy/qm/mopac.py b/rmgpy/qm/mopac.py index 33dcd7a575..f9277352f4 100644 --- a/rmgpy/qm/mopac.py +++ b/rmgpy/qm/mopac.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/mopacTest.py b/rmgpy/qm/mopacTest.py index a62b2ec73c..c55ce06991 100644 --- a/rmgpy/qm/mopacTest.py +++ b/rmgpy/qm/mopacTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -45,7 +45,7 @@ NO_MOPAC = NO_LICENCE = False try: Mopac().testReady() -except DependencyError, e: +except DependencyError as e: if "Couldn't find MOPAC executable" in e.message: NO_MOPAC = NO_LICENCE = True elif 'To install the MOPAC license' in e.message or 'MOPAC_LICENSE' in e.message: diff --git a/rmgpy/qm/qmdata.py b/rmgpy/qm/qmdata.py index 64b96174ec..1c66ec9258 100644 --- a/rmgpy/qm/qmdata.py +++ b/rmgpy/qm/qmdata.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -96,9 +96,9 @@ def parseCCLibData(cclibData, groundStateDegeneracy): atomCoords = (cclibData.atomcoords[-1], 'angstrom') frequencies = (cclibData.vibfreqs, 'cm^-1') - except AttributeError, e: + except AttributeError: logging.error("The passed in cclibData has these attributes: {0!r}".format(cclibData._attrlist)) - raise e + raise if hasattr(cclibData, 'stericenergy'): stericEnergy = (cclibData.stericenergy, 'eV/molecule') diff --git a/rmgpy/qm/qmverifier.py b/rmgpy/qm/qmverifier.py index 474ce123de..24c52e3b53 100644 --- a/rmgpy/qm/qmverifier.py +++ b/rmgpy/qm/qmverifier.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/qm/symmetry.py b/rmgpy/qm/symmetry.py index 1d254bd6f0..698a3355d3 100644 --- a/rmgpy/qm/symmetry.py +++ b/rmgpy/qm/symmetry.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -221,7 +221,7 @@ def run(self, command): """ try: pp = Popen(command, stdout=PIPE, stderr=PIPE) - except OSError, e: + except OSError as e: logging.error(e) raise Exception('Running symmetry on the point group calculation has failed. Please check if symmetry program is installed on your system in RMG-Py/bin/symmetry or on your path.') stdout, stderr = pp.communicate() diff --git a/rmgpy/quantity.pxd b/rmgpy/quantity.pxd index 926b2f001d..4cce90e666 100644 --- a/rmgpy/quantity.pxd +++ b/rmgpy/quantity.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -38,6 +38,8 @@ cdef class Units(object): cpdef double getConversionFactorToSI(self) except -1 cpdef double getConversionFactorFromSI(self) except -1 + + cpdef double getConversionFactorFromSItoCmMolS(self) except -1 ################################################################################ @@ -46,7 +48,11 @@ cdef class ScalarQuantity(Units): cdef public double value_si cdef str _uncertaintyType cdef public double uncertainty_si - + + cpdef dict as_dict(self) + + cpdef make_object(self, dict data, dict class_dict) + cpdef str getUncertaintyType(self) cpdef setUncertaintyType(self, str v) @@ -64,6 +70,10 @@ cdef class ArrayQuantity(Units): cdef public str _uncertaintyType cdef public numpy.ndarray uncertainty_si + cpdef dict as_dict(self) + + cpdef make_object(self, dict data, dict class_dict) + cpdef str getUncertaintyType(self) cpdef setUncertaintyType(self, str v) diff --git a/rmgpy/quantity.py b/rmgpy/quantity.py index a3296b3773..dce0c5987d 100644 --- a/rmgpy/quantity.py +++ b/rmgpy/quantity.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -34,7 +34,10 @@ """ import numpy +import cython import quantities as pq +import logging +import re import rmgpy.constants as constants from rmgpy.exceptions import QuantityError @@ -85,7 +88,8 @@ class Units(object): # A dict of conversion factors (to SI) for each of the frequent units # Here we also define that cm^-1 is not to be converted to m^-1 (or Hz, J, K, etc.) conversionFactors = {'cm^-1': 1.0} - + + def __init__(self, units=''): if units in NOT_IMPLEMENTED_UNITS: raise NotImplementedError( @@ -116,6 +120,35 @@ def getConversionFactorFromSI(self): """ return 1.0 / self.getConversionFactorToSI() + # A dict of conversion factors from SI (with same dimensionality as keys) + # to combinations of cm/mol/s which is like SI except cm instead of m. Used as a cache. + conversionFactorsFromSItoCmMolS = {'s^-1': 1.0} + def getConversionFactorFromSItoCmMolS(self): + """ + Return the conversion factor for converting into SI units + only with all lengths in cm, instead of m. + This is useful for outputting chemkin file kinetics. + Depending on the stoichiometry of the reaction the reaction rate + coefficient could be /s, cm^3/mol/s, cm^6/mol^2/s, and for + heterogeneous reactions even more possibilities. + Only lengths are changed. Everything else is in SI, i.e. + moles (not molecules) and seconds (not minutes). + """ + cython.declare(factor=cython.double, metres=cython.int) + try: + factor = Units.conversionFactorsFromSItoCmMolS[self.units] + except KeyError: + # Fall back to (slower) quantities package for units not seen before + dimensionality = pq.Quantity(1.0, self.units).simplified.dimensionality + metres = dimensionality.get(pq.m, 0) + factor = 100 ** metres + + # Cache the conversion factor so we don't ever need to use + # quantities to compute it again + Units.conversionFactorsFromSItoCmMolS[self.units] = factor + return factor + + ################################################################################ class ScalarQuantity(Units): @@ -142,11 +175,13 @@ class ScalarQuantity(Units): speed. """ - def __init__(self, value, units='', uncertainty=None, uncertaintyType='+|-'): + def __init__(self, value=0.0, units='', uncertainty=0.0, uncertaintyType='+|-'): + if value is None: + value = 0.0 Units.__init__(self, units) self.value = value self.uncertaintyType = uncertaintyType - self.uncertainty = float(uncertainty) if uncertainty is not None else 0.0 + self.uncertainty = float(uncertainty) def __reduce__(self): """ @@ -178,6 +213,33 @@ def __repr__(self): result += ',{0!r},{1:g}'.format(self.uncertaintyType, self.uncertainty) result += ')' return result + + def as_dict(self): + """ + A helper function for YAML dumping + """ + output_dict = dict() + output_dict['class'] = self.__class__.__name__ + output_dict['value'] = self.value + if self.units != '': + output_dict['units'] = self.units + if self.uncertainty != 0.0: + output_dict['uncertainty'] = self.uncertainty + output_dict['uncertaintyType'] = self.uncertaintyType + return output_dict + + def make_object(self, data, class_dict): + """ + A helper function for YAML parsing + """ + # the `class_dict` parameter isn't used here, it is passed by default when calling the `make_object()` methods + if 'units' in data: + self.units = data['units'] + self.value = data['value'] + if 'uncertaintyType' in data: + self.uncertaintyType = data['uncertaintyType'] + if 'uncertainty' in data: + self.uncertainty = data['uncertainty'] def copy(self): """ @@ -190,8 +252,10 @@ def getValue(self): The numeric value of the quantity, in the given units """ return self.value_si * self.getConversionFactorFromSI() + def setValue(self, v): self.value_si = float(v) * self.getConversionFactorToSI() + value = property(getValue, setValue) def getUncertainty(self): @@ -202,6 +266,7 @@ def getUncertainty(self): return self.uncertainty_si * self.getConversionFactorFromSI() else: return self.uncertainty_si + def setUncertainty(self, v): if self.isUncertaintyAdditive(): self.uncertainty_si = float(v) * self.getConversionFactorToSI() @@ -214,6 +279,7 @@ def getUncertaintyType(self): The type of uncertainty: ``'+|-'`` for additive, ``'*|/'`` for multiplicative """ return self._uncertaintyType + def setUncertaintyType(self, v): """ Check the uncertainty type is valid, then set it. @@ -223,9 +289,7 @@ def setUncertaintyType(self, v): self._uncertaintyType = v uncertaintyType = property(getUncertaintyType, setUncertaintyType) - - - + def equals(self, quantity): """ Return ``True`` if the everything in a quantity object matches @@ -279,6 +343,7 @@ def isUncertaintyMultiplicative(self): ################################################################################ + class ArrayQuantity(Units): """ The :class:`ArrayQuantity` class provides a representation of an array of @@ -303,21 +368,23 @@ class ArrayQuantity(Units): speed. """ - def __init__(self, value, units='', uncertainty=None, uncertaintyType='+|-'): + def __init__(self, value=None, units='', uncertainty=None, uncertaintyType='+|-'): Units.__init__(self, units) - self.value = value + self.value = value if value is not None else numpy.array([0.0]) self.uncertaintyType = uncertaintyType - if uncertainty is None: + if uncertainty is None or numpy.array_equal(uncertainty, numpy.array([0.0])): self.uncertainty = numpy.zeros_like(self.value) elif isinstance(uncertainty, (int,float)): self.uncertainty = numpy.ones_like(self.value) * uncertainty else: uncertainty = numpy.array(uncertainty) if uncertainty.ndim != self.value.ndim: - raise QuantityError('The given uncertainty has {0:d} dimensions, while the given value has {1:d} dimensions.'.format(uncertainty.ndim, self.value.ndim)) + raise QuantityError('The given uncertainty has {0:d} dimensions, while the given value has {1:d}' + ' dimensions.'.format(uncertainty.ndim, self.value.ndim)) for i in range(self.value.ndim): if self.value.shape[i] != uncertainty.shape[i]: - raise QuantityError('Dimension {0:d} has {1:d} elements for the given value, but {2:d} elements for the given uncertainty.'.format(i, self.value.shape[i], uncertainty.shape[i])) + raise QuantityError('Dimension {0:d} has {1:d} elements for the given value, but {2:d} elements for' + ' the given uncertainty.'.format(i, self.value.shape[i], uncertainty.shape[i])) else: self.uncertainty = uncertainty @@ -336,7 +403,8 @@ def __str__(self): elif self.value.ndim == 2: value = [] for i in range(self.value.shape[0]): - value.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.value[i,j])) for j in range(self.value.shape[1])]))) + value.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.value[i,j])) for j in + range(self.value.shape[1])]))) value = '[{0}]'.format(','.join(value)) if self.uncertainty.ndim == 1: @@ -344,7 +412,8 @@ def __str__(self): elif self.uncertainty.ndim == 2: uncertainty = [] for i in range(self.uncertainty.shape[0]): - uncertainty.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.uncertainty[i,j])) for j in range(self.uncertainty.shape[1])]))) + uncertainty.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.uncertainty[i,j])) for j in + range(self.uncertainty.shape[1])]))) uncertainty = '[{0}]'.format(','.join(uncertainty)) result = '{0}'.format(value) @@ -364,7 +433,8 @@ def __repr__(self): elif self.value.ndim == 2: value = [] for i in range(self.value.shape[0]): - value.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.value[i,j])) for j in range(self.value.shape[1])]))) + value.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.value[i,j])) for j in + range(self.value.shape[1])]))) value = '[{0}]'.format(','.join(value)) if self.uncertainty.ndim == 1: @@ -372,7 +442,8 @@ def __repr__(self): elif self.uncertainty.ndim == 2: uncertainty = [] for i in range(self.uncertainty.shape[0]): - uncertainty.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.uncertainty[i,j])) for j in range(self.uncertainty.shape[1])]))) + uncertainty.append('[{0}]'.format(','.join(['{0:g}'.format(float(self.uncertainty[i,j])) for j in + range(self.uncertainty.shape[1])]))) uncertainty = '[{0}]'.format(','.join(uncertainty)) if self.units == '' and not numpy.any(self.uncertainty != 0.0): @@ -384,6 +455,35 @@ def __repr__(self): result += ')' return result + def as_dict(self): + """ + A helper function for YAML dumping + """ + output_dict = dict() + output_dict['class'] = self.__class__.__name__ + output_dict['value'] = self.value.tolist() + if self.units != '': + output_dict['units'] = self.units + if self.uncertainty is not None and any([val != 0.0 for val in numpy.nditer(self.uncertainty)]): + logging.info(self.uncertainty) + logging.info(type(self.uncertainty)) + output_dict['uncertainty'] = self.uncertainty.tolist() + output_dict['uncertaintyType'] = self.uncertaintyType + return output_dict + + def make_object(self, data, class_dict): + """ + A helper function for YAML parsing + """ + # the `class_dict` parameter isn't used here, it is passed by default when calling the `make_object()` methods + if 'units' in data: + self.units = data['units'] + self.value = data['value'] + if 'uncertaintyType' in data: + self.uncertaintyType = data['uncertaintyType'] + if 'uncertainty' in data: + self.uncertainty = data['uncertainty'] + def copy(self): """ Return a copy of the quantity. @@ -395,8 +495,12 @@ def getValue(self): The numeric value of the array quantity, in the given units. """ return self.value_si * self.getConversionFactorFromSI() + def setValue(self, v): - self.value_si = numpy.array(v) * self.getConversionFactorToSI() + if isinstance(v, float): + self.value_si = numpy.array([v]) * self.getConversionFactorToSI() + else: + self.value_si = numpy.array(v) * self.getConversionFactorToSI() value = property(getValue, setValue) def getUncertainty(self): @@ -407,11 +511,13 @@ def getUncertainty(self): return self.uncertainty_si * self.getConversionFactorFromSI() else: return self.uncertainty_si + def setUncertainty(self, v): if self.isUncertaintyAdditive(): self.uncertainty_si = numpy.array(v) * self.getConversionFactorToSI() else: self.uncertainty_si = numpy.array(v) + uncertainty = property(getUncertainty, setUncertainty) def getUncertaintyType(self): @@ -419,6 +525,7 @@ def getUncertaintyType(self): The type of uncertainty: ``'+|-'`` for additive, ``'*|/'`` for multiplicative """ return self._uncertaintyType + def setUncertaintyType(self, v): """ Check the uncertainty type is valid, then set it. @@ -532,7 +639,7 @@ def Quantity(*args, **kwargs): # Process args Nargs = len(args) - if Nargs == 1 and isinstance(args[0], (ScalarQuantity,ArrayQuantity)): + if Nargs == 1 and isinstance(args[0], (ScalarQuantity, ArrayQuantity)): # We were given another quantity object, so make a (shallow) copy of it other = args[0] value = other.value @@ -646,6 +753,8 @@ def __call__(self, *args, **kwargs): Concentration = UnitType('mol/m^3') +SurfaceConcentration = UnitType('mol/m^2') + Dimensionless = UnitType('') DipoleMoment = UnitType('C*m', extraDimensionality={ @@ -654,8 +763,12 @@ def __call__(self, *args, **kwargs): "We have to allow 'energies' to be created in units of Kelvins, because Chemkin does so" Energy = Enthalpy = FreeEnergy = UnitType('J/mol', - commonUnits=['kJ/mol', 'cal/mol', 'kcal/mol'], - extraDimensionality={'K': constants.R }, + commonUnits=['kJ/mol', 'cal/mol', 'kcal/mol', 'eV/molecule'], + extraDimensionality={'K': constants.R, + # the following hack also allows 'J' and 'kJ' etc. to be specified without /mol[ecule] + # so is not advisable (and fails unit tests) + # 'eV': constants.Na, # allow people to be lazy and neglect the "/molecule" + }, ) @@ -734,3 +847,50 @@ def RateCoefficient(*args, **kwargs): # Return the Quantity or ArrayQuantity object object return quantity + + +# SurfaceRateCoefficient is handled as a special case since it can take various +# units depending on the reaction order +SURFACERATECOEFFICIENT_CONVERSION_FACTORS = { + (1.0 / pq.s).dimensionality: 1.0, + (pq.m ** 3 / pq.s).dimensionality: 1.0, + (pq.m ** 6 / pq.s).dimensionality: 1.0, + (pq.m ** 9 / pq.s).dimensionality: 1.0, + (pq.m ** 3 / (pq.mol * pq.s)).dimensionality: 1.0, + (pq.m ** 6 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0, + (pq.m ** 9 / (pq.mol ** 3 * pq.s)).dimensionality: 1.0, + (pq.m ** 2 / pq.s).dimensionality: 1.0, + (pq.m ** 5 / pq.s).dimensionality: 1.0, + (pq.m ** 2 / (pq.mol * pq.s)).dimensionality: 1.0, + (pq.m ** 5 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0, + (pq.m ** 4 / (pq.mol ** 2 * pq.s)).dimensionality: 1.0, +} +SURFACERATECOEFFICIENT_COMMON_UNITS = [ + 's^-1', # unimolecular + 'm^3/(mol*s)', 'cm^3/(mol*s)', 'm^3/(molecule*s)', 'cm^3/(molecule*s)', # single site adsorption + 'm^2/(mol*s)', 'cm^2/(mol*s)', 'm^2/(molecule*s)', 'cm^2/(molecule*s)', # bimolecular surface (Langmuir-Hinshelwood) + 'm^5/(mol^2*s)', 'cm^5/(mol^2*s)', 'm^5/(molecule^2*s)', 'cm^5/(molecule^2*s)', # dissociative adsorption + 'm^4/(mol^2*s)', 'cm^4/(mol^2*s)', 'm^4/(molecule^2*s)', 'cm^4/(molecule^2*s)', # Surface_Bidentate_Dissociation + ] +def SurfaceRateCoefficient(*args, **kwargs): + # Make a ScalarQuantity or ArrayQuantity object out of the given parameter + quantity = Quantity(*args, **kwargs) + if quantity is None: + return quantity + + units = quantity.units + + # If the units are in the common units, then we can do the conversion + # very quickly and avoid the slow calls to the quantities package + if units in SURFACERATECOEFFICIENT_COMMON_UNITS: + return quantity + + dimensionality = pq.Quantity(1.0, quantity.units).simplified.dimensionality + try: + factor = SURFACERATECOEFFICIENT_CONVERSION_FACTORS[dimensionality] + quantity.value_si *= factor + except KeyError: + raise QuantityError('Invalid units {0!r}.'.format(quantity.units)) + + # Return the Quantity or ArrayQuantity object object + return quantity diff --git a/rmgpy/quantityTest.py b/rmgpy/quantityTest.py index 735ac2411e..a32217dfa6 100644 --- a/rmgpy/quantityTest.py +++ b/rmgpy/quantityTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -695,6 +695,7 @@ def test_s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si, 1.0, delta=1e-6) self.assertEqual(q.units, "s^-1") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1.0, places=1) # 1 /s = 1 /s def test_m3permols(self): """ @@ -704,6 +705,7 @@ def test_m3permols(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si, 1.0, delta=1e-6) self.assertEqual(q.units, "m^3/(mol*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e6, places=1) # 1 m3/mol/s = 1e6 cm3/mol/s def test_m6permol2s(self): """ @@ -713,6 +715,7 @@ def test_m6permol2s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si, 1.0, delta=1e-6) self.assertEqual(q.units, "m^6/(mol^2*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e12, places=1) # 1 m6/mol2/s = 1e12 cm6/mol2/s def test_m9permol3s(self): """ @@ -722,6 +725,7 @@ def test_m9permol3s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si, 1.0, delta=1e-6) self.assertEqual(q.units, "m^9/(mol^3*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e18, delta=1e3) # 1 m9/mol3/s = 1e18 cm9/mol3/s def test_cm3permols(self): """ @@ -731,6 +735,7 @@ def test_cm3permols(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si*1e6, 1.0, delta=1e-6) self.assertEqual(q.units, "cm^3/(mol*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e6, places=1) # 1 m3/mol/s = 1 cm3/mol/s def test_cm6permol2s(self): """ @@ -740,6 +745,7 @@ def test_cm6permol2s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si*(1e6)**2, 1.0, delta=1e-6) self.assertEqual(q.units, "cm^6/(mol^2*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e12, places=1) # 1 m6/mol2/s = 1e12 cm6/mol2/s def test_cm9permol3s(self): """ @@ -749,6 +755,7 @@ def test_cm9permol3s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si*(1e6)**3, 1.0, delta=1e-6) self.assertEqual(q.units, "cm^9/(mol^3*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e18, delta=1e3) # 1 m9/mol3/s = 1e18 cm9/mol3/s def test_cm3permolecules(self): """ @@ -758,6 +765,7 @@ def test_cm3permolecules(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si*1e6/constants.Na, 1.0, delta=1e-6) self.assertEqual(q.units, "cm^3/(molecule*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e6, delta=1e0) # 1 m3/mol/s = 1e6 cm3/mol/s def test_cm6permolecule2s(self): """ @@ -767,6 +775,7 @@ def test_cm6permolecule2s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si*(1e6/constants.Na)**2, 1.0, delta=1e-6) self.assertEqual(q.units, "cm^6/(molecule^2*s)") + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e12 , delta=1e0) # 1 m6/mol2/s = 1e12 cm6/mol2/s def test_cm9permolecule3s(self): """ @@ -776,6 +785,8 @@ def test_cm9permolecule3s(self): self.assertAlmostEqual(q.value, 1.0, 6) self.assertAlmostEqual(q.value_si*(1e6/constants.Na)**3, 1.0, delta=1e-6) self.assertEqual(q.units, "cm^9/(molecule^3*s)") + print q.units + self.assertAlmostEqual(q.getConversionFactorFromSItoCmMolS(), 1e18 , delta=1e3) # 1 m9/mole3/s = 1e18 cm9/mol3/s ################################################################################ @@ -1040,3 +1051,6 @@ def test_array_repr(self): self.assertEqual(repr(self.Cp),repr(self.Cp_array)) self.assertEqual(repr(v),repr(self.v)) self.assertEqual(repr(self.v),repr(self.v_array)) + + + diff --git a/rmgpy/reaction.pxd b/rmgpy/reaction.pxd index 87bbec244b..c4aeac7291 100644 --- a/rmgpy/reaction.pxd +++ b/rmgpy/reaction.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -56,6 +56,7 @@ cdef class Reaction: cdef public dict k_effective_cache cdef public bint is_forward cdef public bint allow_max_rate_violation + cdef public object rank cpdef bint isIsomerization(self) @@ -65,11 +66,14 @@ cdef class Reaction: cpdef bint isUnimolecular(self) + cpdef bint isSurfaceReaction(self) + cpdef bint hasTemplate(self, list reactants, list products) cpdef bint matchesSpecies(self, list reactants, list products=?) - cpdef bint isIsomorphic(self, Reaction other, bint eitherDirection=?, bint checkIdentical=?, bint checkOnlyLabel=?, bint checkTemplateRxnProducts=?) + cpdef bint isIsomorphic(self, Reaction other, bint eitherDirection=?, bint checkIdentical=?, bint checkOnlyLabel=?, + bint checkTemplateRxnProducts=?, bint generateInitialMap=?, bint strict=?) except -2 cpdef double getEnthalpyOfReaction(self, double T) @@ -91,6 +95,8 @@ cdef class Reaction: cpdef double getRateCoefficient(self, double T, double P=?) + cpdef double getSurfaceRateCoefficient(self, double T, double surfaceSiteDensity) except -2 + cpdef fixBarrierHeight(self, bint forcePositive=?) cpdef reverseThisArrheniusRate(self, Arrhenius kForward, str reverseUnits) @@ -121,4 +127,4 @@ cdef class Reaction: cpdef get_mean_sigma_and_epsilon(self, bint reverse=?) -cpdef bint isomorphic_species_lists(list list1, list list2, bint check_identical=?, bint only_check_label=?) +cpdef bint same_species_lists(list list1, list list2, bint check_identical=?, bint only_check_label=?, bint generate_initial_map=?, bint strict=?) except -2 diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index e72b5fe628..491f4f7824 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -54,7 +54,9 @@ from rmgpy.molecule.element import Element from rmgpy.species import Species from rmgpy.kinetics.arrhenius import Arrhenius #PyDev: @UnresolvedImport -from rmgpy.kinetics import KineticsData, ArrheniusEP, ThirdBody, Lindemann, Troe, Chebyshev, PDepArrhenius, MultiArrhenius, MultiPDepArrhenius, getRateCoefficientUnitsFromReactionOrder #PyDev: @UnresolvedImport +from rmgpy.kinetics import KineticsData, ArrheniusEP, ThirdBody, Lindemann, Troe, Chebyshev, \ + PDepArrhenius, MultiArrhenius, MultiPDepArrhenius, getRateCoefficientUnitsFromReactionOrder, \ + StickingCoefficient, SurfaceArrhenius, SurfaceArrheniusBEP, StickingCoefficientBEP #PyDev: @UnresolvedImport from rmgpy.pdep.reaction import calculateMicrocanonicalRateCoefficient from rmgpy.exceptions import ReactionError, KineticsError from rmgpy.kinetics.diffusionLimited import diffusionLimiter @@ -86,6 +88,7 @@ class Reaction: Only unimolecular library reactions with high pressure limit kinetics should be flagged (not if the kinetics were measured at some relatively low pressure) `comment` ``str`` A description of the reaction source (optional) `is_forward` ``bool`` Indicates if the reaction was generated in the forward (true) or reverse (false) + `rank` ``int`` Integer indicating the accuracy of the kinetics for this reaction =================== =========================== ============================ """ @@ -106,6 +109,7 @@ def __init__(self, allow_pdep_route=False, elementary_high_p=False, allow_max_rate_violation=False, + rank=None, comment='', is_forward=None, ): @@ -127,6 +131,7 @@ def __init__(self, self.k_effective_cache = {} self.is_forward = is_forward self.allow_max_rate_violation = allow_max_rate_violation + self.rank = rank def __repr__(self): """ @@ -149,6 +154,7 @@ def __repr__(self): if self.allow_pdep_route: string += 'allow_pdep_route={0}, '.format(self.allow_pdep_route) if self.elementary_high_p: string += 'elementary_high_p={0}, '.format(self.elementary_high_p) if self.comment != '': string += 'comment={0!r}, '.format(self.comment) + if self.rank is not None: string += 'rank={0!r},'.format(self.rank) string = string[:-2] + ')' return string @@ -190,13 +196,23 @@ def __reduce__(self): self.pairs, self.allow_pdep_route, self.elementary_high_p, + self.rank, self.comment )) - def __getDegneneracy(self): + @property + def degeneracy(self): + """ + The reaction path degeneracy for this reaction. + + If the reaction has kinetics, changing the degeneracy + will adjust the reaction rate by a ratio of the new + degeneracy to the old degeneracy. + """ return self._degeneracy - def __setDegeneracy(self, new): + @degeneracy.setter + def degeneracy(self, new): # modify rate if kinetics exists if self.kinetics is not None: if self._degeneracy < 2: @@ -213,7 +229,6 @@ def __setDegeneracy(self, new): self.kinetics.changeRate(degeneracyRatio) # set new degeneracy self._degeneracy = new - degeneracy = property(__getDegneneracy, __setDegeneracy) def toChemkin(self, speciesList=None, kinetics=True): """ @@ -372,6 +387,18 @@ def isUnimolecular(self): """ return len(self.reactants) == 1 or len(self.products) == 1 + def isSurfaceReaction(self): + """ + Return ``True`` if one or more reactants or products are surface species (or surface sites) + """ + for spec in self.reactants: + if spec.containsSurfaceSite(): + return True + for spec in self.products: + if spec.containsSurfaceSite(): + return True + return False + def hasTemplate(self, reactants, products): """ Return ``True`` if the reaction matches the template of `reactants` @@ -393,37 +420,36 @@ def matchesSpecies(self, reactants, products=None): products (list, optional): Species required on the other side """ # Check forward direction - if isomorphic_species_lists(self.reactants, reactants): - if products is None or isomorphic_species_lists(self.products, products): + if same_species_lists(self.reactants, reactants): + if products is None or same_species_lists(self.products, products): return True else: return False - elif isomorphic_species_lists(self.products, reactants): - if products is None or isomorphic_species_lists(self.reactants, products): + elif same_species_lists(self.products, reactants): + if products is None or same_species_lists(self.reactants, products): return True else: return False else: return False - def isIsomorphic(self, other, eitherDirection=True, checkIdentical = False, - checkOnlyLabel = False, checkTemplateRxnProducts=False): + def isIsomorphic(self, other, eitherDirection=True, checkIdentical = False, checkOnlyLabel = False, + checkTemplateRxnProducts=False, generateInitialMap=False, strict=True): """ Return ``True`` if this reaction is the same as the `other` reaction, or ``False`` if they are different. The comparison involves comparing isomorphism of reactants and products, and doesn't use any kinetic information. - If `eitherDirection=False` then the directions must match. - - `checkIdentical` indicates that atom ID's must match and is used in - checking degeneracy - `checkOnlyLabel` indicates that the string representation will be - checked, ignoring the molecular structure comparisons - `checkTemplateRxnProducts` indicates that only the products of the - reaction are checked for isomorphism. This is used when - we know the reactants are identical, i.e. in generating - reactions. + Args: + eitherDirection (bool, optional): if ``False``,then the reaction direction must match. + checkIdentical (bool, optional): if ``True``, check that atom ID's match (used for checking degeneracy) + checkOnlyLabel (bool, optional): if ``True``, only check the string representation, + ignoring molecular structure comparisons + checkTemplateRxnProducts (bool, optional): if ``True``, only check isomorphism of reaction products + (used when we know the reactants are identical, i.e. in generating reactions) + generateInitialMap (bool, optional): if ``True``, initialize map by pairing atoms with same labels + strict (bool, optional): if ``False``, perform isomorphism ignoring electrons """ if checkTemplateRxnProducts: try: @@ -432,19 +458,25 @@ def isIsomorphic(self, other, eitherDirection=True, checkIdentical = False, except AttributeError: raise TypeError('Only use checkTemplateRxnProducts flag for TemplateReactions.') - return isomorphic_species_lists(species1, species2, - check_identical=checkIdentical, - only_check_label=checkOnlyLabel) + return same_species_lists(species1, species2, + check_identical=checkIdentical, + only_check_label=checkOnlyLabel, + generate_initial_map=generateInitialMap, + strict=strict) # Compare reactants to reactants - forwardReactantsMatch = isomorphic_species_lists(self.reactants, other.reactants, - check_identical=checkIdentical, - only_check_label=checkOnlyLabel) - + forwardReactantsMatch = same_species_lists(self.reactants, other.reactants, + check_identical=checkIdentical, + only_check_label=checkOnlyLabel, + generate_initial_map=generateInitialMap, + strict=strict) + # Compare products to products - forwardProductsMatch = isomorphic_species_lists(self.products, other.products, - check_identical=checkIdentical, - only_check_label=checkOnlyLabel) + forwardProductsMatch = same_species_lists(self.products, other.products, + check_identical=checkIdentical, + only_check_label=checkOnlyLabel, + generate_initial_map=generateInitialMap, + strict=strict) # Compare specificCollider to specificCollider ColliderMatch = (self.specificCollider == other.specificCollider) @@ -456,17 +488,21 @@ def isIsomorphic(self, other, eitherDirection=True, checkIdentical = False, return False # Compare reactants to products - reverseReactantsMatch = isomorphic_species_lists(self.reactants, other.products, - check_identical=checkIdentical, - only_check_label=checkOnlyLabel) + reverseReactantsMatch = same_species_lists(self.reactants, other.products, + check_identical=checkIdentical, + only_check_label=checkOnlyLabel, + generate_initial_map=generateInitialMap, + strict=strict) # Compare products to reactants - reverseProductsMatch = isomorphic_species_lists(self.products, other.reactants, - check_identical=checkIdentical, - only_check_label=checkOnlyLabel) + reverseProductsMatch = same_species_lists(self.products, other.reactants, + check_identical=checkIdentical, + only_check_label=checkOnlyLabel, + generate_initial_map=generateInitialMap, + strict=strict) # should have already returned if it matches forwards, or we're not allowed to match backwards - return (reverseReactantsMatch and reverseProductsMatch and ColliderMatch) + return reverseReactantsMatch and reverseProductsMatch and ColliderMatch def getEnthalpyOfReaction(self, T): """ @@ -510,7 +546,7 @@ def getFreeEnergyOfReaction(self, T): for product in self.products: try: dGrxn += product.getFreeEnergy(T) - except Exception as e: + except Exception: logging.error("Problem with product {!r} in reaction {!s}".format(reactant, self)) raise return dGrxn @@ -608,6 +644,49 @@ def getRateCoefficient(self, T, P=0): else: return self.kinetics.getRateCoefficient(T, P) + def getSurfaceRateCoefficient(self, T, surfaceSiteDensity): + """ + Return the overall surface rate coefficient for the forward reaction at + temperature `T` in K with surface site density `surfaceSiteDensity` in mol/m2. + Value is returned in combination of [m,mol,s] + """ + cython.declare(rateCoefficient=cython.double, + molecularWeight_kg=cython.double, ) + + if diffusionLimiter.enabled: + raise NotImplementedError() + if not self.isSurfaceReaction(): + raise ReactionError("This is not a surface reaction!") + + if isinstance(self.kinetics, StickingCoefficient): + rateCoefficient= self.kinetics.getStickingCoefficient(T) + adsorbate = None + for r in self.reactants: + if r.containsSurfaceSite(): + rateCoefficient /= surfaceSiteDensity + else: + if adsorbate is None: + adsorbate = r + else: + logging.error("Error in kinetics for reaction {0!s}: more than one adsorbate detected".format(self)) + raise ReactionError("More than one adsorbate detected") + + if adsorbate is None or adsorbate.containsSurfaceSite(): + logging.error("Problem reaction: {0!s}".format(self)) + raise ReactionError("Couldn't find the adsorbate!") + molecularWeight_kg = adsorbate.molecularWeight.value_si + # molecularWeight_kg in kg per molecule + rateCoefficient *= math.sqrt(constants.kB * T / (2 * math.pi * molecularWeight_kg)) + + # ToDo: missing the sigma terms for bidentate species. only works for single site adsorption + return rateCoefficient + + if isinstance(self.kinetics, SurfaceArrhenius): + return self.kinetics.getRateCoefficient(T, P=0) + + raise NotImplementedError("Can't getSurfaceRateCoefficient for kinetics type {!r}".format(type(self.kinetics))) + + def fixDiffusionLimitedA(self, T): """ Decrease the pre-exponential factor (A) by the diffusion factor @@ -649,7 +728,7 @@ def fixBarrierHeight(self, forcePositive=False): H298 = self.getEnthalpyOfReaction(298) H0 = sum([spec.getThermoData().E0.value_si for spec in self.products]) \ - sum([spec.getThermoData().E0.value_si for spec in self.reactants]) - if isinstance(self.kinetics, ArrheniusEP): + if isinstance(self.kinetics, (ArrheniusEP, SurfaceArrheniusBEP, StickingCoefficientBEP)): Ea = self.kinetics.E0.value_si # temporarily using Ea to store the intrinsic barrier height E0 self.kinetics = self.kinetics.toArrhenius(H298) if self.kinetics.Ea.value_si < 0.0 and self.kinetics.Ea.value_si < Ea: @@ -658,13 +737,13 @@ def fixBarrierHeight(self, forcePositive=False): self.kinetics.comment += "\nEa raised from {0:.1f} to {1:.1f} kJ/mol.".format(self.kinetics.Ea.value_si/1000., Ea/1000.) logging.info("For reaction {0!s} Ea raised from {1:.1f} to {2:.1f} kJ/mol.".format(self, self.kinetics.Ea.value_si/1000., Ea/1000.)) self.kinetics.Ea.value_si = Ea - if isinstance(self.kinetics, Arrhenius): + if isinstance(self.kinetics, (Arrhenius, StickingCoefficient)): # SurfaceArrhenius is a subclass of Arrhenius Ea = self.kinetics.Ea.value_si if H0 >= 0 and Ea < H0: self.kinetics.Ea.value_si = H0 self.kinetics.comment += "\nEa raised from {0:.1f} to {1:.1f} kJ/mol to match endothermicity of reaction.".format(Ea/1000.,H0/1000.) logging.info("For reaction {2!s}, Ea raised from {0:.1f} to {1:.1f} kJ/mol to match endothermicity of reaction.".format(Ea/1000., H0/1000., self)) - if forcePositive and isinstance(self.kinetics, Arrhenius) and self.kinetics.Ea.value_si < 0: + if forcePositive and isinstance(self.kinetics, (Arrhenius, StickingCoefficient)) and self.kinetics.Ea.value_si < 0: self.kinetics.comment += "\nEa raised from {0:.1f} to 0 kJ/mol.".format(self.kinetics.Ea.value_si/1000.) logging.info("For reaction {1!s} Ea raised from {0:.1f} to 0 kJ/mol.".format(self.kinetics.Ea.value_si/1000., self)) self.kinetics.Ea.value_si = 0 @@ -964,15 +1043,17 @@ def generatePairs(self): productSulfurs = [sum([1 for atom in product.molecule[0].atoms if atom.isSulfur()]) for product in products ] reactantChlorines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isChlorine()]) for reactant in reactants] productChlorines = [sum([1 for atom in product.molecule[0].atoms if atom.isChlorine()]) for product in products ] - reactantIodines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isChlorine()]) for reactant in reactants] - productIodines = [sum([1 for atom in product.molecule[0].atoms if atom.isChlorine()]) for product in products ] + reactantIodines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isIodine()]) for reactant in reactants] + productIodines = [sum([1 for atom in product.molecule[0].atoms if atom.isIodine()]) for product in products ] + reactantFluorines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isFluorine()]) for reactant in reactants] + productFluorines = [sum([1 for atom in product.molecule[0].atoms if atom.isFluorine()]) for product in products ] # Sort the reactants and products by C/O/N/S numbers - reactants = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, reactant) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, reactant - in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSilicons,reactantSulfurs,reactantChlorines, reactantIodines, reactants)] + reactants = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, fluorine, reactant) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, fluorine, reactant + in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSilicons,reactantSulfurs,reactantChlorines, reactantIodines, reactantFluorines, reactants)] reactants.sort() - products = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, product) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, product - in zip(productCarbons,productOxygens,productNitrogens,productSilicons,productSulfurs,productChlorines, productIodines, products)] + products = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, fluorine, product) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, fluorine, product + in zip(productCarbons,productOxygens,productNitrogens,productSilicons,productSulfurs,productChlorines, productIodines, productFluorines, products)] products.sort() while len(reactants) > 1 and len(products) > 1: @@ -1105,7 +1186,7 @@ def copy(self): return other - def ensure_species(self, reactant_resonance=False, product_resonance=True): + def ensure_species(self, reactant_resonance=False, product_resonance=False): """ Ensure the reaction contains species objects in its reactant and product attributes. If the reaction is found to hold molecule objects, it @@ -1249,28 +1330,33 @@ def get_mean_sigma_and_epsilon(self, reverse=False): mean_epsilons = reduce((lambda x, y: x * y), epsilons) ** (1 / len(epsilons)) return mean_sigmas, mean_epsilons -def isomorphic_species_lists(list1, list2, check_identical=False, only_check_label=False): + +def same_species_lists(list1, list2, check_identical=False, only_check_label=False, generate_initial_map=False, strict=True): """ - This method compares whether lists of species or molecules are isomorphic - or identical. It is used for the 'isIsomorphic' method of Reaction class. - It likely can be useful elswehere as well: - - list1 - list of species/molecule objects of reaction1 - list2 - list of species/molecule objects of reaction2 - check_identical - if true, uses the 'isIdentical' comparison - if false, uses the 'isIsomorphic' comparison - only_check_label - only look at species' labels, no isomorphism checks - - Returns True if the lists are isomorphic/identical & false otherwise + This method compares whether two lists of species or molecules are the same, + given the comparison options provided. It is used for the `is_same` method + of :class:`Reaction`, but may also be useful in other situations. + + Args: + list1 (list): list of :class:`Species` or :class:`Molecule` objects + list2 (list): list of :class:`Species` or :class:`Molecule` objects + check_identical (bool, optional): if ``True``, use isIdentical comparison and compare atom IDs + only_check_label (bool, optional): if ``True``, only compare the label attribute of each species + generate_initial_map (bool, optional): if ``True``, initialize map by pairing atoms with same labels + strict (bool, optional): if ``False``, perform isomorphism ignoring electrons + + Returns: + ``True`` if the lists are the same and ``False`` otherwise """ - def same(object1, object2, _check_identical=check_identical, _only_check_label=only_check_label): + def same(object1, object2, _check_identical=check_identical, _only_check_label=only_check_label, + _generate_initial_map=generate_initial_map, _strict=strict): if _only_check_label: return str(object1) == str(object2) elif _check_identical: - return object1.isIdentical(object2) + return object1.isIdentical(object2, strict=_strict) else: - return object1.isIsomorphic(object2) + return object1.isIsomorphic(object2, generateInitialMap=_generate_initial_map, strict=_strict) if len(list1) == len(list2) == 1: if same(list1[0], list2[0]): @@ -1306,3 +1392,4 @@ def same(object1, object2, _check_identical=check_identical, _only_check_label=o raise NotImplementedError("Can't check isomorphism of lists with {0} species/molecules".format(len(list1))) # nothing found return False + diff --git a/rmgpy/reactionTest.py b/rmgpy/reactionTest.py index de0e765e6b..9f450627d2 100644 --- a/rmgpy/reactionTest.py +++ b/rmgpy/reactionTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -36,7 +36,9 @@ import unittest from external.wip import work_in_progress +from rmgpy.quantity import Quantity from rmgpy.species import Species, TransitionState +from rmgpy.molecule import Molecule from rmgpy.reaction import Reaction from rmgpy.quantity import Quantity from rmgpy.statmech.translation import Translation, IdealGasTranslation @@ -44,8 +46,8 @@ from rmgpy.statmech.vibration import Vibration, HarmonicOscillator from rmgpy.statmech.torsion import Torsion, HinderedRotor from rmgpy.statmech.conformer import Conformer -from rmgpy.kinetics import Arrhenius, ArrheniusEP -from rmgpy.thermo import Wilhoit +from rmgpy.kinetics import Arrhenius, ArrheniusEP, SurfaceArrhenius, StickingCoefficient +from rmgpy.thermo import Wilhoit, ThermoData, NASA, NASAPolynomial import rmgpy.constants as constants ################################################################################ @@ -63,7 +65,7 @@ def __repr__(self): return "PseudoSpecies('{0}')".format(self.label) def __str__(self): return self.label - def isIsomorphic(self, other): + def isIsomorphic(self, other, generateInitialMap=False, strict=True): return self.label.lower() == other.label.lower() class TestReactionIsomorphism(unittest.TestCase): @@ -118,6 +120,121 @@ def test2to3_usingCheckOnlyLabel(self): self.assertFalse(r1.isIsomorphic(self.makeReaction('BA=EDd'),eitherDirection=False,checkOnlyLabel=True)) +class TestSurfaceReaction(unittest.TestCase): + "Test surface reactions" + def setUp(self): + + mH2 = Molecule().fromSMILES("[H][H]") + mX = Molecule().fromAdjacencyList("1 X u0 p0") + mHX = Molecule().fromAdjacencyList("1 H u0 p0 {2,S} \n 2 X u0 p0 {1,S}") + mCH3 = Molecule().fromSMILES("[CH3]") + mCH3X = Molecule().fromAdjacencyList("1 H u0 p0 {2,S} \n 2 X u0 p0 {1,S}") + + sH2 = Species( + molecule=[mH2], + thermo=ThermoData(Tdata=([300, 400, 500, 600, 800, 1000, 1500], + "K"), + Cpdata=([6.955, 6.955, 6.956, 6.961, 7.003, + 7.103, 7.502], "cal/(mol*K)"), + H298=(0, "kcal/mol"), + S298=(31.129 , "cal/(mol*K)"))) + sX = Species( + molecule=[mX], + thermo=ThermoData(Tdata=([300, 400, 500, 600, 800, 1000, 1500], + "K"), + Cpdata=([0., 0., 0., 0., 0., 0., 0.], "cal/(mol*K)"), + H298=(0.0, "kcal/mol"), + S298=(0.0, "cal/(mol*K)"))) + sHX = Species( + molecule=[mHX], + thermo=ThermoData(Tdata=([300, 400, 500, 600, 800, 1000, 1500], + "K"), + Cpdata=([1.50, 2.58, 3.40, 4.00, 4.73, 5.13, 5.57], "cal/(mol*K)"), + H298=(-11.26, "kcal/mol"), + S298=(0.44, "cal/(mol*K)"))) + + sCH3 = Species( + molecule=[mCH3], + thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.91547, 0.00184155, 3.48741e-06, -3.32746e-09, 8.49953e-13, 16285.6, 0.351743], Tmin=(100, 'K'), Tmax=(1337.63, 'K')), + NASAPolynomial(coeffs=[3.54146, 0.00476786, -1.82148e-06, 3.28876e-10, -2.22545e-14, 16224, 1.66032], Tmin=(1337.63, 'K'), Tmax=(5000, 'K'))], + Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(135.382, 'kJ/mol'), + comment="""Thermo library: primaryThermoLibrary + radical(CH3)""" + ), + molecularWeight=(15.0345, 'amu'), + ) + + sCH3X = Species( + molecule=[mCH3X], + thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.552219, 0.026442, -3.55617e-05, 2.60044e-08, -7.52707e-12, -4433.47, 0.692144], Tmin=(298, 'K'), Tmax=(1000, 'K')), + NASAPolynomial(coeffs=[3.62557, 0.00739512, -2.43797e-06, 1.86159e-10, 3.6485e-14, -5187.22, -18.9668], Tmin=(1000, 'K'), Tmax=(2000, 'K'))], + Tmin=(298, 'K'), Tmax=(2000, 'K'), E0=(-39.1285, 'kJ/mol'), + comment="""Thermo library: surfaceThermo""") + ) + + rxn1s = Reaction(reactants=[sH2, sX, sX], + products=[sHX, sHX], + kinetics=SurfaceArrhenius(A=(9.05e18, 'cm^5/(mol^2*s)'), + n=0.5, + Ea=(5.0, 'kJ/mol'), + T0=(1.0, 'K'))) + self.rxn1s = rxn1s + + rxn1m = Reaction(reactants=[mH2, mX, mX], + products=[mHX, mHX]) + self.rxn1m = rxn1m + + self.rxn2sSC = Reaction( + reactants=[sCH3, sX], + products=[sCH3X], + kinetics=StickingCoefficient(A=0.1, n=0, Ea=(0, 'kcal/mol'), + T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(3000, 'K'), + comment="""Exact match found for rate rule (Adsorbate;VacantSite)""" + ) + ) + self.rxn2sSA = Reaction( + reactants=[sCH3, sX], + products=[sCH3X], + kinetics=SurfaceArrhenius(A=(2.7e10, 'cm^3/(mol*s)'), + n=0.5, + Ea=(5.0, 'kJ/mol'), + T0=(1.0, 'K'), + comment="""Approximate rate""") + ) + + def testIsSurfaceReactionSpecies(self): + "Test isSurfaceReaction for reaction based on Species " + self.assertTrue(self.rxn1s.isSurfaceReaction()) + + def testIsSurfaceReactionMolecules(self): + "Test isSurfaceReaction for reaction based on Molecules " + self.assertTrue(self.rxn1m.isSurfaceReaction()) + + def testMethylAdsorptionSurfaceArrhenius(self): + "Test the CH3 adsorption rate given by SurfaceArrhenius" + T = 800 + surfaceSiteDensity = Quantity(2.72e-9, 'mol/cm^2').value_si + calculated = self.rxn2sSA.getSurfaceRateCoefficient(T, surfaceSiteDensity) + target = 1e6 # mol/m2 + self.assertAlmostEqual(numpy.log10(calculated), + numpy.log10(target), + places=0) + + def testMethylAdsorptionStickingCoefficient(self): + "Test the CH3 adsorption rate given by StickingCoefficient" + + # First, check the molecular weight is in units we expect + self.assertAlmostEqual(self.rxn2sSC.reactants[0].molecularWeight.value_si / constants.amu / 1000, + 15.0345e-3) # kg/mol + + T = 800 + surfaceSiteDensity = Quantity(2.72e-9, 'mol/cm^2').value_si + calculated = self.rxn2sSC.getSurfaceRateCoefficient(T, surfaceSiteDensity) + target = 1e6 # mol/m2 + self.assertAlmostEqual(numpy.log10(calculated), + numpy.log10(target), + places=0) + class TestReaction(unittest.TestCase): """ Contains unit tests of the Reaction class. diff --git a/rmgpy/reduction/__init__.py b/rmgpy/reduction/__init__.py index 8041c667ee..930c261434 100644 --- a/rmgpy/reduction/__init__.py +++ b/rmgpy/reduction/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/input.py b/rmgpy/reduction/input.py index 033a2add68..bd7bbfdb1e 100644 --- a/rmgpy/reduction/input.py +++ b/rmgpy/reduction/input.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -44,10 +44,10 @@ def loadReductionInput(reductionFile): full_path = os.path.abspath(os.path.expandvars(reductionFile)) try: f = open(full_path) - except IOError, e: + except IOError: logging.error('The input file "{0}" could not be opened.'.format(full_path)) logging.info('Check that the file exists and that you have read access.') - raise e + raise logging.info('Reading input file "{0}"...'.format(full_path)) @@ -64,7 +64,7 @@ def loadReductionInput(reductionFile): targets = local_context['targets'] tolerance = local_context['tolerance'] - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) raise diff --git a/rmgpy/reduction/main.py b/rmgpy/reduction/main.py index 9ba60c3fe5..997c7e0af1 100644 --- a/rmgpy/reduction/main.py +++ b/rmgpy/reduction/main.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/model.py b/rmgpy/reduction/model.py index 1cec932d28..73471486dd 100644 --- a/rmgpy/reduction/model.py +++ b/rmgpy/reduction/model.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/modelTest.py b/rmgpy/reduction/modelTest.py index 6a457470a7..50c21e1153 100644 --- a/rmgpy/reduction/modelTest.py +++ b/rmgpy/reduction/modelTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/optimization.py b/rmgpy/reduction/optimization.py index c25b0602fd..d2bbbee945 100644 --- a/rmgpy/reduction/optimization.py +++ b/rmgpy/reduction/optimization.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/optimizationTest.py b/rmgpy/reduction/optimizationTest.py index 59c113d935..5de6c084db 100644 --- a/rmgpy/reduction/optimizationTest.py +++ b/rmgpy/reduction/optimizationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -39,7 +39,7 @@ try: from scoop import futures -except ImportError, e: +except ImportError: logging.debug("Could not properly import SCOOP.") from .input import load diff --git a/rmgpy/reduction/output.py b/rmgpy/reduction/output.py index aa7b28b018..79a279be8c 100644 --- a/rmgpy/reduction/output.py +++ b/rmgpy/reduction/output.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/rates.py b/rmgpy/reduction/rates.py index 3cc6be09ec..2d3aa12198 100644 --- a/rmgpy/reduction/rates.py +++ b/rmgpy/reduction/rates.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/reduction.py b/rmgpy/reduction/reduction.py index c99b8cb28e..c2d2cfa8b3 100644 --- a/rmgpy/reduction/reduction.py +++ b/rmgpy/reduction/reduction.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/reduction/reductionTest.py b/rmgpy/reduction/reductionTest.py index 187785e4d1..6b73674578 100644 --- a/rmgpy/reduction/reductionTest.py +++ b/rmgpy/reduction/reductionTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/restart.py b/rmgpy/restart.py index fbd2f277b6..093dd88aee 100644 --- a/rmgpy/restart.py +++ b/rmgpy/restart.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/__init__.py b/rmgpy/rmg/__init__.py index b5bb00509e..4ea5ad6243 100644 --- a/rmgpy/rmg/__init__.py +++ b/rmgpy/rmg/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 6e8eae6b07..cf6fb128f0 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -38,10 +38,11 @@ from rmgpy import settings from rmgpy.molecule import Molecule -from rmgpy.quantity import Quantity +from rmgpy.quantity import Quantity, Energy, SurfaceConcentration from rmgpy.solver.base import TerminationTime, TerminationConversion, TerminationRateRatio from rmgpy.solver.simple import SimpleReactor from rmgpy.solver.liquid import LiquidReactor +from rmgpy.solver.surface import SurfaceReactor from rmgpy.rmg.settings import ModelSettings, SimulatorSettings from model import CoreEdgeReactionModel @@ -104,6 +105,51 @@ def database( raise InputError("kineticsFamilies should be either 'default', 'all', 'none', or a list of names eg. ['H_Abstraction','R_Recombination'] or ['!Intra_Disproportionation'].") rmg.kineticsFamilies = kineticsFamilies + +def catalystProperties(bindingEnergies = None, + surfaceSiteDensity = None,): + """ + Specify the properties of the catalyst. + Binding energies of C,H,O,N atoms, and the surface site density. + Defaults to Pt(111) if not specified. + """ + rmg.bindingEnergies = convertBindingEnergies(bindingEnergies) + + if surfaceSiteDensity is None: + surfaceSiteDensity = (2.72e-9, 'mol/cm^2') + logging.info("Using default surface site density of {0!r}".format(surfaceSiteDensity)) + surfaceSiteDensity = SurfaceConcentration(*surfaceSiteDensity) + rmg.surfaceSiteDensity = surfaceSiteDensity + + +def convertBindingEnergies(bindingEnergies): + """ + Process the bindingEnergies from the input file. + If "None" is passed, then it returns Pt(111) values. + + :param bindingEnergies: a dictionary of element symbol: binding energy pairs (or None) + :return: the processed and checked dictionary + """ + if bindingEnergies is None: + bindingEnergies = { # default values for Pt(111) + 'C':(-6.750, 'eV/molecule'), + 'H':(-2.479, 'eV/molecule'), + 'O':(-3.586, 'eV/molecule'), + 'N':(-4.352, 'eV/molecule'), + } + logging.info("Using default binding energies for Pt(111):\n{0!r}".format(bindingEnergies)) + if not isinstance(bindingEnergies, dict): raise InputError("bindingEnergies should be None (for default) or a dict.") + newDict = {} + for element in 'CHON': + try: + newDict[element] = Energy(bindingEnergies[element]) + except KeyError: + logging.error('Element {} missing from bindingEnergies dictionary'.format(element)) + raise + return newDict + + + def species(label, structure, reactive=True): logging.debug('Found {0} species "{1}" ({2})'.format('reactive' if reactive else 'nonreactive', label, structure.toSMILES())) @@ -305,6 +351,102 @@ def liquidReactor(temperature, system = LiquidReactor(T, initialConcentrations, nSims, termination, sensitiveSpecies, sensitivityThreshold, sensConditions, constantSpecies) rmg.reactionSystems.append(system) +# Reaction systems +def surfaceReactor(temperature, + initialPressure, + initialGasMoleFractions, + initialSurfaceCoverages, + surfaceVolumeRatio, + nSims=4, + terminationConversion=None, + terminationTime=None, + terminationRateRatio=None, + sensitivity=None, + sensitivityThreshold=1e-3): + + logging.debug('Found SurfaceReactor reaction system') + + for value in initialGasMoleFractions.values(): + if value < 0: + raise InputError('Initial mole fractions cannot be negative.') + totalInitialMoles = sum(initialGasMoleFractions.values()) + if totalInitialMoles != 1: + logging.warning('Initial gas mole fractions do not sum to one; renormalizing.') + logging.debug('') + logging.debug('Original composition:') + for spec, molfrac in initialGasMoleFractions.iteritems(): + logging.debug("{0} = {1}".format(spec, molfrac)) + for spec in initialGasMoleFractions: + initialGasMoleFractions[spec] /= totalInitialMoles + logging.info('') + logging.debug('Normalized mole fractions:') + for spec, molfrac in initialGasMoleFractions.iteritems(): + logging.debug("{0} = {1}".format(spec, molfrac)) + + if not isinstance(temperature, list): + T = Quantity(temperature) + else: + if len(temperature) != 2: + raise InputError('Temperature ranges can either be in the form ' + 'of (number,units) or a list with 2 entries of the same format') + T = [Quantity(t) for t in temperature] + + if not isinstance(initialPressure, list): + initialP = Quantity(initialPressure) + else: + if len(initialPressure) != 2: + raise InputError('Initial pressure ranges can either be in the form ' + 'of (number,units) or a list with 2 entries of the same format') + initialP = [Quantity(p) for p in initialPressure] + + if not isinstance(temperature, list) and not isinstance(initialPressure, list): + nSims = 1 + if any([isinstance(x, list) for x in initialGasMoleFractions.values()]) or \ + any([isinstance(x, list) for x in initialSurfaceCoverages.values()]): + raise NotImplementedError("Can't do ranges on species concentrations for surface reactors yet.") + + termination = [] + if terminationConversion is not None: + for spec, conv in terminationConversion.iteritems(): + termination.append(TerminationConversion(speciesDict[spec], conv)) + if terminationTime is not None: + termination.append(TerminationTime(Quantity(terminationTime))) + if terminationRateRatio is not None: + termination.append(TerminationRateRatio(terminationRateRatio)) + if len(termination) == 0: + raise InputError('No termination conditions specified for reaction system #{0}.'.format(len(rmg.reactionSystems) + 2)) + + sensitiveSpecies = [] + if sensitivity: + for spec in sensitivity: + sensitiveSpecies.append(speciesDict[spec]) + if not isinstance(T, list): + sensitivityTemperature = T + if not isinstance(initialPressure, list): + sensitivityPressure = initialPressure + sensConditions = None + if sensitivity: + raise NotImplementedError("Can't currently do sensitivity with surface reactors.") + """ + The problem is inside base.pyx it reads the dictionary 'sensConditions' + and guesses whether they're all concentrations (liquid reactor) or + mole fractions (simple reactor). In fact, some may be surface coverages. + """ + + system = SurfaceReactor(T=T, + initialP=initialP, + initialGasMoleFractions=initialGasMoleFractions, + initialSurfaceCoverages=initialSurfaceCoverages, + surfaceVolumeRatio=surfaceVolumeRatio, + surfaceSiteDensity=rmg.surfaceSiteDensity, + nSims=nSims, + termination=termination, + sensitiveSpecies=sensitiveSpecies, + sensitivityThreshold=sensitivityThreshold, + sensConditions=sensConditions) + rmg.reactionSystems.append(system) + system.log_initial_conditions(number=len(rmg.reactionSystems)) + def simulator(atol, rtol, sens_atol=1e-6, sens_rtol=1e-4): rmg.simulatorSettingsList.append(SimulatorSettings(atol, rtol, sens_atol, sens_rtol)) @@ -533,6 +675,25 @@ def thermoCentralDatabase(host, application) +def uncertainty(localAnalysis=False, globalAnalysis=False, uncorrelated=True, correlated=True, + localNumber=10, globalNumber=5, terminationTime=None, pceRunTime=1800, logx=True): + + if not localAnalysis and globalAnalysis: + logging.info('Enabling local uncertainty analysis as prerequisite for running global uncertainty analysis.') + + rmg.uncertainty = { + 'local': localAnalysis if not globalAnalysis else True, # Must run local before global + 'global': globalAnalysis, + 'uncorrelated': uncorrelated, + 'correlated': correlated, + 'localnum': localNumber, + 'globalnum': globalNumber, + 'time': terminationTime, + 'pcetime': pceRunTime, + 'logx': logx, + } + + ################################################################################ def setGlobalRMG(rmg0): @@ -553,10 +714,10 @@ def readInputFile(path, rmg0): full_path = os.path.abspath(os.path.expandvars(path)) try: f = open(full_path) - except IOError, e: + except IOError: logging.error('The input file "{0}" could not be opened.'.format(full_path)) logging.info('Check that the file exists and that you have read access.') - raise e + raise logging.info('Reading input file "{0}"...'.format(full_path)) logging.info(f.read()) @@ -574,6 +735,7 @@ def readInputFile(path, rmg0): 'True': True, 'False': False, 'database': database, + 'catalystProperties': catalystProperties, 'species': species, 'SMARTS': SMARTS, 'SMILES': SMILES, @@ -581,6 +743,7 @@ def readInputFile(path, rmg0): 'adjacencyList': adjacencyList, 'simpleReactor': simpleReactor, 'liquidReactor': liquidReactor, + 'surfaceReactor': surfaceReactor, 'simulator': simulator, 'solvation': solvation, 'model': model, @@ -589,12 +752,13 @@ def readInputFile(path, rmg0): 'pressureDependence': pressureDependence, 'options': options, 'generatedSpeciesConstraints': generatedSpeciesConstraints, - 'thermoCentralDatabase': thermoCentralDatabase + 'thermoCentralDatabase': thermoCentralDatabase, + 'uncertainty': uncertainty, } try: exec f in global_context, local_context - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) raise @@ -628,10 +792,10 @@ def readThermoInputFile(path, rmg0): full_path = os.path.abspath(os.path.expandvars(path)) try: f = open(full_path) - except IOError, e: + except IOError: logging.error('The input file "{0}" could not be opened.'.format(full_path)) logging.info('Check that the file exists and that you have read access.') - raise e + raise logging.info('Reading input file "{0}"...'.format(full_path)) @@ -647,6 +811,7 @@ def readThermoInputFile(path, rmg0): 'True': True, 'False': False, 'database': database, + 'catalystProperties': catalystProperties, 'species': species, 'SMARTS': SMARTS, 'SMILES': SMILES, @@ -659,7 +824,7 @@ def readThermoInputFile(path, rmg0): try: exec f in global_context, local_context - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) raise @@ -694,6 +859,14 @@ def saveInputFile(path, rmg): f.write(' kineticsEstimator = {0!r},\n'.format(rmg.kineticsEstimator)) f.write(')\n\n') + if rmg.surfaceSiteDenisty or rmg.bindingEnergies: + f.write('catalystProperties(\n') + if rmg.surfaceSiteDenisty: + f.write(' surfaceSiteDensity = {0!r},'.format(rmg.surfaceSiteDensity)) + if rmg.bindingEnergies: + f.write(' bindingEnergies = {0!r},'.format(rmg.bindingEnergies)) + f.write(')\n\n') + # Species for species in rmg.initialSpecies: f.write('species(\n') @@ -866,8 +1039,8 @@ def getInput(name): return obj else: raise Exception - except Exception, e: + except Exception: logging.debug("Did not find a way to obtain the variable for {}.".format(name)) - raise e + raise raise Exception('Could not get variable with name: {}'.format(name)) diff --git a/rmgpy/rmg/inputTest.py b/rmgpy/rmg/inputTest.py index 915f0fc00b..1900ed3589 100644 --- a/rmgpy/rmg/inputTest.py +++ b/rmgpy/rmg/inputTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/listener.py b/rmgpy/rmg/listener.py index 096cdf35fd..6510562dd1 100644 --- a/rmgpy/rmg/listener.py +++ b/rmgpy/rmg/listener.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -36,7 +36,7 @@ class SimulationProfileWriter(object): """ SimulationProfileWriter listens to a ReactionSystem subject - and writes the species mole fractions as a function of the reaction time + and writes the species mole numbers as a function of the reaction time to a csv file. @@ -70,7 +70,7 @@ def update(self, reactionSystem): Writes to a csv file: - header row with species names - - each row with mole fractions of the core species in the given reaction system. + - each row with number of moles of the core species in the given reaction system. """ filename = os.path.join( @@ -103,7 +103,7 @@ class SimulationProfilePlotter(object): A new instance of the class can be appended to a subject as follows: reactionSystem = ... - listener = SimulationProfilPlotter() + listener = SimulationProfilePlotter() reactionSystem.attach(listener) Whenever the subject calls the .notify() method, the @@ -145,4 +145,4 @@ def update(self, reactionSystem): ) ) - SimulationPlot(csvFile=csvFile, numSpecies=10, ylabel='Mole Fraction').plot(pngFile) + SimulationPlot(csvFile=csvFile, numSpecies=10, ylabel='Moles').plot(pngFile) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index bfb92c373d..17b9684088 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -39,6 +39,8 @@ import logging import os import shutil +import resource +import psutil import numpy as np import gc @@ -58,7 +60,6 @@ from rmgpy.data.kinetics.family import KineticsFamily, TemplateReaction from rmgpy.rmg.pdep import PDepReaction -from rmgpy.data.thermo import ThermoLibrary from rmgpy.data.base import Entry from rmgpy import settings @@ -76,11 +77,16 @@ from rmgpy.qm.main import QMDatabaseWriter from rmgpy.stats import ExecutionStatsWriter from rmgpy.thermo.thermoengine import submit -from rmgpy.tools.simulate import plot_sensitivity +from rmgpy.tools.plot import plot_sensitivity +from rmgpy.tools.uncertainty import Uncertainty, process_local_results + ################################################################################ solvent = None +# Maximum number of user defined processors +maxproc = 1 + class RMG(util.Subject): """ A representation of a Reaction Mechanism Generator (RMG) job. The @@ -168,6 +174,8 @@ def clear(self): self.kineticsEstimator = 'group additivity' self.solvent = None self.diffusionLimiter = None + self.surfaceSiteDensity = None + self.bindingEnergies = None self.reactionModel = None self.reactionSystems = None @@ -214,6 +222,7 @@ def clear(self): self.saveSeedToDatabase = False self.thermoCentralDatabase = None + self.uncertainty = None self.execTime = [] @@ -236,6 +245,9 @@ def loadInput(self, path=None): if self.solvent: self.reactionModel.solventName = self.solvent + if self.surfaceSiteDensity: + self.reactionModel.surfaceSiteDensity = self.surfaceSiteDensity + self.reactionModel.verboseComments = self.verboseComments self.reactionModel.saveEdgeSpecies = self.saveEdgeSpecies @@ -364,6 +376,9 @@ def loadDatabase(self): #check libraries self.checkLibraries() + if self.bindingEnergies: + self.database.thermo.setDeltaAtomicAdsorptionEnergies(self.bindingEnergies) + #set global variable solvent if self.solvent: global solvent @@ -432,13 +447,6 @@ def initialize(self, **kwargs): if len(self.modelSettingsList) > 0: self.filterReactions = self.modelSettingsList[0].filterReactions - # See if memory profiling package is available - try: - import psutil - except ImportError: - logging.info('Optional package dependency "psutil" not found; memory profiling information will not be saved.') - - # Make output subdirectories util.makeOutputSubdirectory(self.outputDirectory, 'pdep') util.makeOutputSubdirectory(self.outputDirectory, 'solver') @@ -450,6 +458,17 @@ def initialize(self, **kwargs): except KeyError: self.kineticsdatastore = False + global maxproc + try: + maxproc = kwargs['maxproc'] + except KeyError: + pass + + if maxproc > psutil.cpu_count(): + raise ValueError("""Invalid input for user defined maximum number of processes {0}; + should be an integer and smaller or equal to your available number of + processors {1}""".format(maxproc, psutil.cpu_count())) + # Load databases self.loadDatabase() @@ -510,14 +529,14 @@ def initialize(self, **kwargs): if failsSpeciesConstraints(spec): if 'allowed' in self.speciesConstraints and 'input species' in self.speciesConstraints['allowed']: self.speciesConstraints['explicitlyAllowedMolecules'].append(spec.molecule[0]) - pass else: raise ForbiddenStructureException("Species constraints forbids input species {0}. Please reformulate constraints, remove the species, or explicitly allow it.".format(spec.label)) # For liquidReactor, checks whether the solvent is listed as one of the initial species. if self.solvent: - solventStructure = self.database.solvation.getSolventStructure(self.solvent) - self.database.solvation.checkSolventinInitialSpecies(self,solventStructure) + solvent_structure_list = self.database.solvation.getSolventStructure(self.solvent) + for spc in solvent_structure_list: + self.database.solvation.checkSolventinInitialSpecies(self, spc) #Check to see if user has input Singlet O2 into their input file or libraries #This constraint is special in that we only want to check it once in the input instead of every time a species is made @@ -894,47 +913,25 @@ def execute(self, **kwargs): if not self.generateSeedEachIteration: self.makeSeedMech(firstTime=True) - - # Run sensitivity analysis post-model generation if sensitivity analysis is on - for index, reactionSystem in enumerate(self.reactionSystems): - - if reactionSystem.sensitiveSpecies and reactionSystem.sensConditions: - logging.info('Conducting sensitivity analysis of reaction system %s...' % (index+1)) - if reactionSystem.sensitiveSpecies == ['all']: - reactionSystem.sensitiveSpecies = self.reactionModel.core.species - - sensWorksheet = [] - for spec in reactionSystem.sensitiveSpecies: - csvfilePath = os.path.join(self.outputDirectory, 'solver', 'sensitivity_{0}_SPC_{1}.csv'.format(index+1, spec.index)) - sensWorksheet.append(csvfilePath) - - terminated, resurrected,obj, surfaceSpecies, surfaceReactions,t,x = reactionSystem.simulate( - coreSpecies = self.reactionModel.core.species, - coreReactions = self.reactionModel.core.reactions, - edgeSpecies = self.reactionModel.edge.species, - edgeReactions = self.reactionModel.edge.reactions, - surfaceSpecies = [], - surfaceReactions = [], - pdepNetworks = self.reactionModel.networkList, - sensitivity = True, - sensWorksheet = sensWorksheet, - modelSettings = ModelSettings(toleranceMoveToCore=1e8,toleranceInterruptSimulation=1e8), - simulatorSettings = self.simulatorSettingsList[-1], - conditions = reactionSystem.sensConditions, - ) - - plot_sensitivity(self.outputDirectory, index, reactionSystem.sensitiveSpecies) + self.run_model_analysis() # generate Cantera files chem.cti & chem_annotated.cti in a designated `cantera` output folder try: - self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem.inp')) - self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem_annotated.inp')) + if any([s.containsSurfaceSite() for s in self.reactionModel.core.species]): + self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem-gas.inp'), + surfaceFile=(os.path.join(self.outputDirectory, 'chemkin', 'chem-surface.inp'))) + self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem_annotated-gas.inp'), + surfaceFile=(os.path.join(self.outputDirectory, 'chemkin', 'chem_annotated-surface.inp'))) + else: # gas phase only + self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem.inp')) + self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem_annotated.inp')) except EnvironmentError: - logging.error('Could not generate Cantera files due to EnvironmentError. Check read\write privileges in output directory.') + logging.exception('Could not generate Cantera files due to EnvironmentError. Check read\write privileges in output directory.') + except Exception: + logging.exception('Could not generate Cantera files for some reason.') self.check_model() - # Write output file logging.info('') logging.info('MODEL GENERATION COMPLETED') @@ -944,7 +941,174 @@ def execute(self, **kwargs): logging.info('The final model edge has %s species and %s reactions' % (edgeSpec, edgeReac)) self.finish() - + + def run_model_analysis(self, number=10): + """ + Run sensitivity and uncertainty analysis if requested. + """ + # Run sensitivity analysis post-model generation if sensitivity analysis is on + for index, reactionSystem in enumerate(self.reactionSystems): + + if reactionSystem.sensitiveSpecies and reactionSystem.sensConditions: + logging.info('Conducting sensitivity analysis of reaction system {0}...'.format(index + 1)) + + if reactionSystem.sensitiveSpecies == ['all']: + reactionSystem.sensitiveSpecies = self.reactionModel.core.species + + sensWorksheet = [] + for spec in reactionSystem.sensitiveSpecies: + csvfilePath = os.path.join(self.outputDirectory, 'solver', + 'sensitivity_{0}_SPC_{1}.csv'.format(index + 1, spec.index)) + sensWorksheet.append(csvfilePath) + + terminated, resurrected, obj, surfaceSpecies, surfaceReactions, t, x = reactionSystem.simulate( + coreSpecies=self.reactionModel.core.species, + coreReactions=self.reactionModel.core.reactions, + edgeSpecies=self.reactionModel.edge.species, + edgeReactions=self.reactionModel.edge.reactions, + surfaceSpecies=[], + surfaceReactions=[], + pdepNetworks=self.reactionModel.networkList, + sensitivity=True, + sensWorksheet=sensWorksheet, + modelSettings=ModelSettings(toleranceMoveToCore=1e8, toleranceInterruptSimulation=1e8), + simulatorSettings=self.simulatorSettingsList[-1], + conditions=reactionSystem.sensConditions, + ) + + plot_sensitivity(self.outputDirectory, index, reactionSystem.sensitiveSpecies, number=number) + + self.run_uncertainty_analysis() + + def run_uncertainty_analysis(self): + """ + Run uncertainty analysis if proper settings are available. + """ + if self.uncertainty is not None and self.uncertainty['global']: + try: + import libmuqModelling + except ImportError: + logging.error('Unable to import MUQ. Skipping global uncertainty analysis.') + self.uncertainty['global'] = False + else: + import re + import random + from rmgpy.tools.canteraModel import Cantera + from rmgpy.tools.muq import ReactorPCEFactory + + if self.uncertainty is not None and self.uncertainty['local']: + correlation = [] + if self.uncertainty['uncorrelated']: correlation.append(False) + if self.uncertainty['correlated']: correlation.append(True) + + # Set up Uncertainty object + uncertainty = Uncertainty(outputDirectory=self.outputDirectory) + uncertainty.database = self.database + uncertainty.speciesList, uncertainty.reactionList = self.reactionModel.core.species, self.reactionModel.core.reactions + uncertainty.extractSourcesFromModel() + + # Reload reaction families with verbose comments if necessary + if not self.verboseComments: + logging.info('Reloading kinetics families with verbose comments for uncertainty analysis...') + self.database.kinetics.loadFamilies(os.path.join(self.databaseDirectory, 'kinetics', 'families'), + self.kineticsFamilies, self.kineticsDepositories) + # Temporarily remove species constraints for the training reactions + self.speciesConstraints, speciesConstraintsCopy = {}, self.speciesConstraints + for family in self.database.kinetics.families.itervalues(): + family.addKineticsRulesFromTrainingSet(thermoDatabase=self.database.thermo) + family.fillKineticsRulesByAveragingUp(verbose=True) + self.speciesConstraints = speciesConstraintsCopy + + for correlated in correlation: + uncertainty.assignParameterUncertainties(correlated=correlated) + + for index, reactionSystem in enumerate(self.reactionSystems): + if reactionSystem.sensitiveSpecies and reactionSystem.sensConditions: + logging.info('Conducting {0}correlated local uncertainty analysis for ' + 'reaction system {1}...\n'.format('un' if not correlated else '', index + 1)) + results = uncertainty.localAnalysis(reactionSystem.sensitiveSpecies, + reactionSystemIndex=index, + correlated=correlated, + number=self.uncertainty['localnum']) + logging.info('Local uncertainty analysis results for reaction system {0}:\n'.format(index + 1)) + local_result, local_result_str = process_local_results(results, reactionSystem.sensitiveSpecies, + number=self.uncertainty['localnum']) + logging.info(local_result_str) + + if self.uncertainty['global']: + logging.info('Conducting {0}correlated global uncertainty analysis for ' + 'reaction system {1}...'.format('un' if not correlated else '', index + 1)) + # Get simulation conditions + for criteria in reactionSystem.termination: + if isinstance(criteria, TerminationTime): + time = ([criteria.time.value], criteria.time.units) + break + else: + time = self.uncertainty['time'] + Tlist = ([reactionSystem.sensConditions['T']], 'K') + Plist = ([reactionSystem.sensConditions['P']], 'Pa') + molFracList = [reactionSystem.sensConditions.copy()] + del molFracList[0]['T'] + del molFracList[0]['P'] + + # Set up Cantera reactor + job = Cantera(speciesList=uncertainty.speciesList, reactionList=uncertainty.reactionList, + outputDirectory=os.path.join(self.outputDirectory, 'global_uncertainty')) + job.loadModel() + job.generateConditions( + reactorTypeList=['IdealGasConstPressureTemperatureReactor'], + reactionTimeList=time, + molFracList=molFracList, + Tlist=Tlist, + Plist=Plist, + ) + + # Extract uncertain parameters from local analysis + kParams = [] + gParams = [] + for spc in reactionSystem.sensitiveSpecies: + _, reaction_c, thermo_c = local_result[spc] + for label, _, _ in reaction_c[:self.uncertainty['globalnum']]: + if correlated: + kParam = label + else: + # For uncorrelated, we need the reaction index + k_index = label.split(':')[0] # Looks like 'k1234: A+B=C+D' + kParam = int(k_index[1:]) + if kParam not in kParams: + kParams.append(kParam) + for label, _, _ in thermo_c[:self.uncertainty['globalnum']]: + if correlated: + gParam = label + else: + # For uncorrelated, we need the species index + match = re.search(r'dG\[\S+\((\d+)\)\]', label) + gParam = int(match.group(1)) + if gParam not in gParams: + gParams.append(gParam) + + reactorPCEFactory = ReactorPCEFactory( + cantera=job, + outputSpeciesList=reactionSystem.sensitiveSpecies, + kParams=kParams, + kUncertainty=uncertainty.kineticInputUncertainties, + gParams=gParams, + gUncertainty=uncertainty.thermoInputUncertainties, + correlated=correlated, + logx=self.uncertainty['logx'], + ) + + logging.info('Generating PCEs...') + reactorPCEFactory.generatePCE(runTime=self.uncertainty['pcetime']) + + # Try a test point to see how well the PCE performs + reactorPCEFactory.compareOutput([random.uniform(-1.0,1.0) for i in range(len(kParams)+len(gParams))]) + + # Analyze results and save statistics + reactorPCEFactory.analyzeResults() + else: + logging.info('Unable to run uncertainty analysis. Must specify sensitivity analysis options in reactor options.') + def check_model(self): """ Run checks on the RMG model @@ -977,6 +1141,9 @@ def check_model(self): violators = [] num_rxn_violators = 0 for rxn in self.reactionModel.core.reactions: + if rxn.isSurfaceReaction(): + # Don't check collision limits for surface reactions. + continue violator_list = rxn.check_collision_limit_violation(t_min=self.Tmin, t_max=self.Tmax, p_min=self.Pmin, p_max=self.Pmax) if violator_list: @@ -1225,6 +1392,8 @@ def generateCanteraFiles(self, chemkinFile, **kwargs): transportFile = os.path.join(os.path.dirname(chemkinFile), 'tran.dat') fileName = os.path.splitext(os.path.basename(chemkinFile))[0] + '.cti' outName = os.path.join(self.outputDirectory, 'cantera', fileName) + if kwargs.has_key('surfaceFile'): + outName = outName.replace('-gas.', '.') canteraDir = os.path.dirname(outName) try: os.makedirs(canteraDir) @@ -1234,7 +1403,13 @@ def generateCanteraFiles(self, chemkinFile, **kwargs): if os.path.exists(outName): os.remove(outName) parser = ck2cti.Parser() - parser.convertMech(chemkinFile, transportFile=transportFile, outName=outName, quiet=True, permissive=True, **kwargs) + try: + parser.convertMech(chemkinFile, transportFile=transportFile, outName=outName, quiet=True, permissive=True, **kwargs) + except ck2cti.InputParseError: + logging.exception("Error converting to Cantera format.") + logging.info("Trying again without transport data file.") + parser.convertMech(chemkinFile, outName=outName, quiet=True, permissive=True, **kwargs) + def initializeReactionThresholdAndReactFlags(self): numCoreSpecies = len(self.reactionModel.core.species) @@ -1363,6 +1538,21 @@ def finish(self): """ Complete the model generation. """ + # Print neural network-generated quote + import datetime + import textwrap + try: + from textgenrnn.quotes import get_quote + except ImportError: + pass + else: + quote = '"' + get_quote() + '"' + logging.info('') + logging.info(textwrap.fill(quote, subsequent_indent=' ')) + logging.info(' ---Quote-generating neural network, {}'.format( + datetime.datetime.now().strftime("%B %Y") + )) + # Log end timestamp logging.info('') logging.info('RMG execution terminated at ' + time.asctime()) @@ -1650,8 +1840,10 @@ def loadRMGJavaInput(self, path): assert len(Tlist) > 0 assert len(Plist) > 0 concentrationList = np.array(concentrationList) - assert concentrationList.shape[1] > 0 # An arbitrary number of concentrations is acceptable, and should be run for each reactor system - + # An arbitrary number of concentrations is acceptable, and should be run for each reactor system + if not concentrationList.shape[1] > 0: + raise AssertionError() + # Make a reaction system for each (T,P) combination for T in Tlist: for P in Plist: @@ -1682,6 +1874,31 @@ def readMeaningfulLineJava(self, f): ################################################################################ +def determine_procnum_from_RAM(): + """ + Get available RAM (GB)and procnum dependent on OS. + """ + if sys.platform.startswith('linux'): + # linux + memory_available = psutil.virtual_memory().free / (1000.0 ** 3) + memory_use = psutil.Process(os.getpid()).memory_info()[0]/(1000.0 ** 3) + tmp = divmod(memory_available, memory_use) + tmp2 = min(maxproc, tmp[0]) + procnum = max(1, int(tmp2)) + elif sys.platform == "darwin": + # OS X + memory_available = psutil.virtual_memory().available/(1000.0 ** 3) + memory_use = resource.getrusage(resource.RUSAGE_SELF).ru_maxrss/(1000.0 ** 3) + tmp = divmod(memory_available, memory_use) + tmp2 = min(maxproc, tmp[0]) + procnum = max(1, int(tmp2)) + else: + # Everything else + procnum = 1 + + # Return the maximal number of processes for multiprocessing + return procnum + def initializeLog(verbose, log_file_name): """ Set up a logger for RMG to use to print output to stdout. The @@ -1712,7 +1929,8 @@ def initializeLog(verbose, log_file_name): # create file handler if os.path.exists(log_file_name): - backup = os.path.join(log_file_name[:-7], 'RMG_backup.log') + name, ext = os.path.splitext(log_file_name) + backup = name + '_backup' + ext if os.path.exists(backup): logging.info("Removing old "+backup) os.remove(backup) diff --git a/rmgpy/rmg/mainTest.py b/rmgpy/rmg/mainTest.py index 49558a700b..897ef361b2 100644 --- a/rmgpy/rmg/mainTest.py +++ b/rmgpy/rmg/mainTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 80cb95d038..8187362050 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,18 +33,23 @@ """ import logging -import math import numpy import itertools import gc import os +import resource +import psutil + +from sys import platform +from multiprocessing import Pool + from rmgpy.display import display from rmgpy import settings -import rmgpy.constants as constants from rmgpy.constraints import failsSpeciesConstraints from rmgpy.quantity import Quantity from rmgpy.species import Species +from rmgpy.molecule.molecule import Molecule from rmgpy.thermo.thermoengine import submit from rmgpy.reaction import Reaction from rmgpy.exceptions import ForbiddenStructureException @@ -57,12 +62,11 @@ from rmgpy.data.rmg import getDB import rmgpy.data.rmg -from .react import reactAll +from .react import react_all +from rmgpy.data.kinetics.common import ensure_independent_atom_ids, find_degenerate_reactions from pdep import PDepReaction, PDepNetwork -# generateThermoDataFromQM under the Species class imports the qm package - ################################################################################ class ReactionModel: @@ -178,6 +182,7 @@ class CoreEdgeReactionModel: `networkCount` A counter for the number of pressure-dependent networks created `indexSpeciesDict` A dictionary with a unique index pointing to the species objects `solventName` String describing solvent name for liquid reactions. Empty for non-liquid estimation + `surfaceSiteDensity` The surface site density (a SurfaceConcentration quantity) or None if no heterogeneous catalyst. ========================= ============================================================== @@ -232,77 +237,42 @@ def __init__(self, core=None, edge=None, surface=None): self.newSurfaceSpcsLoss = set() self.newSurfaceRxnsLoss = set() self.solventName = '' + self.surfaceSiteDensity = None def checkForExistingSpecies(self, molecule): """ Check to see if an existing species contains the same - :class:`molecule.Molecule` as `molecule`. - Returns ``True``, `reactive`, and the matched species (if found) or - ``False``, ``False``, and ``None`` (if not found). - `reactive` is a boolean argument which is ``False`` if this molecule is an unrepresentative resonance structure - of an existing species (i.e., was found to be isomorphic only by generating its unfiltered resonance structures) - and True otherwise. It is emphasized that `reactive` relates to the :Class:`Molecule` attribute. - """ - # Create obj to check against existing species - # obj can be `Molecule` object or `Species` object - - # For non-cyclic molecules, obj is `Molecule` object - # We expect it to be part of the list of isomers in a species - # object if it has a match - obj = molecule - - # For cyclic molecules, obj is `Species` object and aromatic resonance - # isomers are generated. This is due to the hysteresis of isomer generation - # for aromatic/polyaromatic compounds: not all kekulized forms can be found - # within the list of isomers for a species object describing a unique aromatic compound - if molecule.isCyclic(): - obj = Species(molecule=[molecule]) - from rmgpy.molecule.resonance import generate_optimal_aromatic_resonance_structures - aromaticIsomers = generate_optimal_aromatic_resonance_structures(molecule) - obj.molecule.extend(aromaticIsomers) + :class:`molecule.Molecule` as `molecule`. Comparison is done using + isomorphism without consideration of electrons. Therefore, resonance + structures of a species will all match each other. + + Returns the matched species if found and `None` otherwise. + """ # First check cache and return if species is found for i, spec in enumerate(self.speciesCache): - if spec is not None: - for mol in spec.molecule: - if obj.isIsomorphic(mol): - self.speciesCache.pop(i) - self.speciesCache.insert(0, spec) - return True, True, spec + if spec is not None and spec.isIsomorphic(molecule, strict=False): + self.speciesCache.pop(i) + self.speciesCache.insert(0, spec) + return spec - # Return an existing species if a match is found + # If not found in cache, check all species with matching formula formula = molecule.getFormula() try: - speciesList = self.speciesDict[formula] + species_list = self.speciesDict[formula] except KeyError: - return False, False, None - for spec in speciesList: - if spec.isIsomorphic(obj): - self.speciesCache.pop() - self.speciesCache.insert(0, spec) - return True, True, spec - - # As a last resort, check using molecule.fingerprint if the object matches any existing species, - # and if it does, generate resonance structures w/o filtration and check for isomorphism - candidates = [] - for spec in speciesList: - if spec.molecule[0].fingerprint == molecule.fingerprint: - candidates.append(spec) - if len(candidates) > 0: - mol_copy = molecule.copy(deep=True) - if not mol_copy.reactive: - mol_copy.reactive = True - structures = mol_copy.generate_resonance_structures(keep_isomorphic=False, filter_structures=False) - for spec in candidates: - for mol in spec.molecule: - for structure in structures: - if mol.isIsomorphic(structure): - return True, False, spec - - # At this point we can conclude that the structure does not exist - return False, False, None - - def makeNewSpecies(self, object, label='', reactive=True, checkForExisting=True): + pass + else: + for spec in species_list: + if spec.isIsomorphic(molecule, strict=False): + self.speciesCache.pop() + self.speciesCache.insert(0, spec) + return spec + + # At this point we can conclude that the species is new + return None + + def makeNewSpecies(self, object, label='', reactive=True, checkForExisting=True, generateThermo=True): """ Formally create a new species from the specified `object`, which can be either a :class:`Molecule` object or an :class:`rmgpy.species.Species` @@ -322,29 +292,10 @@ def makeNewSpecies(self, object, label='', reactive=True, checkForExisting=True) # If desired, check to ensure that the species is new; return the # existing species if not new if checkForExisting: - if isinstance(object, rmgpy.species.Species) and len(object.molecule) > 1: - # If resonance structures were already generated (e.g., if object came from a reaction library), object - # may contain unreactive resonance structures. Make sure a reactive structure is sent to - # checkForExistingSpecies() - for mol in object.molecule: - if mol.reactive: - found, reactive_structure, spec = self.checkForExistingSpecies(mol) - break - else: - for mol in object.molecule: - logging.info(mol.toAdjacencyList()) - raise AssertionError, "No reactive structures found in species {0}".format(object.molecule[0].toSMILES()) - else: - found, reactive_structure, spec = self.checkForExistingSpecies(molecule) - if found and reactive_structure: - return spec, False - if found and not reactive_structure: - molecule.reactive=False - spec.molecule.append(molecule) + spec = self.checkForExistingSpecies(molecule) + if spec is not None: return spec, False - # Check that the structure is not forbidden - # If we're here then we're ready to make the new species if reactive: self.speciesCounter += 1 # count only reactive species @@ -354,38 +305,22 @@ def makeNewSpecies(self, object, label='', reactive=True, checkForExisting=True) try: spec = Species(index=speciesIndex, label=label, molecule=[molecule], reactive=reactive, thermo=object.thermo, transportData=object.transportData) - except AttributeError, e: + except AttributeError: spec = Species(index=speciesIndex, label=label, molecule=[molecule], reactive=reactive) spec.creationIteration = self.iterationNum - if isinstance(object, rmgpy.species.Species) and len(object.molecule) > 1: - # If resonance structures were already generated (e.g., if object came from a reaction library), object may - # contain unreactive resonance structures that we'd like to keep. In this case, don't re-generate the - # resonance structures, just keep the original ones. - spec.molecule = object.molecule - else: - spec.generate_resonance_structures() + spec.generate_resonance_structures() spec.molecularWeight = Quantity(spec.molecule[0].getMolecularWeight()*1000.,"amu") - if not spec.thermo: - submit(spec,self.solventName) - - if spec.label == '': - if spec.thermo and spec.thermo.label != '': #check if thermo libraries have a name for it - logging.info('Species with SMILES of {0} named {1} based on thermo library name'.format(molecule.toSMILES().replace('/','').replace('\\',''),spec.thermo.label)) - spec.label = spec.thermo.label - label = spec.label - else: - # Use SMILES as default format for label - # However, SMILES can contain slashes (to describe the - # stereochemistry around double bonds); since RMG doesn't - # distinguish cis and trans isomers, we'll just strip these out - # so that we can use the label in file paths - label = molecule.toSMILES().replace('/','').replace('\\','') - - logging.debug('Creating new species {0}'.format(label)) - - spec.generateEnergyTransferModel() + if generateThermo: + self.generateThermo(spec) + + # If the species still does not have a label, set initial label as the SMILES + # This may change later after getting thermo in self.generateThermo() + if not spec.label: + spec.label = spec.SMILES + logging.debug('Creating new species {0}'.format(spec.label)) + formula = molecule.getFormula() if formula in self.speciesDict: self.speciesDict[formula].append(spec) @@ -483,7 +418,7 @@ def checkForExistingReaction(self, rxn): return False, None - def makeNewReaction(self, forward, checkExisting=True): + def makeNewReaction(self, forward, checkExisting=True, generateThermo=True): """ Make a new reaction given a :class:`Reaction` object `forward`. The reaction is added to the global list of reactions. @@ -499,8 +434,8 @@ def makeNewReaction(self, forward, checkExisting=True): """ # Determine the proper species objects for all reactants and products - reactants = [self.makeNewSpecies(reactant)[0] for reactant in forward.reactants] - products = [self.makeNewSpecies(product)[0] for product in forward.products ] + reactants = [self.makeNewSpecies(reactant, generateThermo=generateThermo)[0] for reactant in forward.reactants] + products = [self.makeNewSpecies(product, generateThermo=generateThermo)[0] for product in forward.products ] if forward.specificCollider is not None: forward.specificCollider = self.makeNewSpecies(forward.specificCollider)[0] @@ -599,6 +534,10 @@ def enlarge(self, newObject=None, reactEdge=False, reactionsMovedFromEdge = [] self.newReactionList = []; self.newSpeciesList = [] + # Determine number of parallel processes. + from rmgpy.rmg.main import determine_procnum_from_RAM + procnum = determine_procnum_from_RAM() + if reactEdge is False: # We are adding core species newReactions = [] @@ -625,14 +564,7 @@ def enlarge(self, newObject=None, reactEdge=False, pdepNetwork, newSpecies = newObject newReactions.extend(pdepNetwork.exploreIsomer(newSpecies)) - for rxn in newReactions: - rxn = self.inflate(rxn) - try: - rxn.reverse = self.inflate(rxn.reverse) - except AttributeError, e: - pass - - self.processNewReactions(newReactions, newSpecies, pdepNetwork) + self.processNewReactions(newReactions, newSpecies, pdepNetwork, generateThermo=False) else: raise TypeError('Unable to use object {0} to enlarge reaction model; expecting an object of class rmg.model.Species or rmg.model.PDepNetwork, not {1}'.format(newObject, newObject.__class__)) @@ -652,14 +584,8 @@ def enlarge(self, newObject=None, reactEdge=False, products = products.species if len(products) == 1 and products[0] == species: newReactions = network.exploreIsomer(species) - for rxn in newReactions: - rxn = self.inflate(rxn) - try: - rxn.reverse = self.inflate(rxn.reverse) - except AttributeError, e: - pass - - self.processNewReactions(newReactions, species, network) + + self.processNewReactions(newReactions, species, network, generateThermo=False) network.updateConfigurations(self) index = 0 break @@ -674,22 +600,26 @@ def enlarge(self, newObject=None, reactEdge=False, else: # We are reacting the edge + rxns = react_all(self.core.species, numOldCoreSpecies, + unimolecularReact, bimolecularReact, trimolecularReact=trimolecularReact, procnum=procnum) + + spcs = [self.retrieve_species(rxn) for rxn in rxns] - rxns = reactAll(self.core.species, numOldCoreSpecies, - unimolecularReact, bimolecularReact, trimolecularReact=trimolecularReact) - spcs = [self.retrieveNewSpecies(rxn) for rxn in rxns] - for rxn, spc in zip(rxns, spcs): - rxn = self.inflate(rxn) - try: - rxn.reverse = self.inflate(rxn.reverse) - except AttributeError, e: - pass - self.processNewReactions([rxn], spc) + self.processNewReactions([rxn], spc, generateThermo=False) ################################################################ # Begin processing the new species and reactions - + + # Generate thermo for new species + if self.newSpeciesList: + logging.info('Generating thermo for new species...') + self.applyThermoToSpecies(procnum) + + # Do thermodynamic filtering + if not numpy.isinf(self.toleranceThermoKeepSpeciesInEdge) and self.newSpeciesList != []: + self.thermoFilterSpecies(self.newSpeciesList) + # Generate kinetics of new reactions if self.newReactionList: logging.info('Generating kinetics for new reactions...') @@ -799,7 +729,7 @@ def clearSurfaceAdjustments(self): self.newSurfaceSpcsLoss = set() self.newSurfaceRxnsLoss = set() - def processNewReactions(self, newReactions, newSpecies, pdepNetwork=None): + def processNewReactions(self, newReactions, newSpecies, pdepNetwork=None, generateThermo=True): """ Process a list of newly-generated reactions involving the new core species or explored isomer `newSpecies` in network `pdepNetwork`. @@ -807,7 +737,7 @@ def processNewReactions(self, newReactions, newSpecies, pdepNetwork=None): Makes a reaction and decides where to put it: core, edge, or PDepNetwork. """ for rxn in newReactions: - rxn, isNew = self.makeNewReaction(rxn) + rxn, isNew = self.makeNewReaction(rxn, generateThermo=generateThermo) if rxn is None: # Skip this reaction because there was something wrong with it continue @@ -817,18 +747,15 @@ def processNewReactions(self, newReactions, newSpecies, pdepNetwork=None): allSpeciesInCore = True # Add the reactant and product species to the edge if necessary # At the same time, check if all reactants and products are in the core - spcs = [] for spec in rxn.reactants: if spec not in self.core.species: allSpeciesInCore = False if spec not in self.edge.species: - spcs.append(spec) self.addSpeciesToEdge(spec) for spec in rxn.products: if spec not in self.core.species: allSpeciesInCore = False if spec not in self.edge.species: - spcs.append(spec) self.addSpeciesToEdge(spec) isomerAtoms = sum([len(spec.molecule[0].atoms) for spec in rxn.reactants]) @@ -874,10 +801,34 @@ def processNewReactions(self, newReactions, newSpecies, pdepNetwork=None): self.core.reactions.remove(rxn) if rxn in self.edge.reactions: self.edge.reactions.remove(rxn) - - if not numpy.isinf(self.toleranceThermoKeepSpeciesInEdge) and spcs != []: #do thermodynamic filtering - self.thermoFilterSpecies(spcs) - + + def applyThermoToSpecies(self, procnum): + """ + Generate thermo for species. QM calculations are parallelized if requested. + """ + from rmgpy.rmg.input import getInput + quantumMechanics = getInput('quantumMechanics') + + if quantumMechanics: + quantumMechanics.runJobs(self.newSpeciesList, procnum=procnum) + + # Serial thermo calculation for other methods + for spc in self.newSpeciesList: + self.generateThermo(spc, rename=True) + + def generateThermo(self, spc, rename=False): + """ + Generate thermo for species. + """ + if not spc.thermo: + submit(spc, self.solventName) + + if rename and spc.thermo and spc.thermo.label != '': # check if thermo libraries have a name for it + logging.info('Species {0} renamed {1} based on thermo library name'.format(spc.label, spc.thermo.label)) + spc.label = spc.thermo.label + + spc.generateEnergyTransferModel() + def applyKineticsToReaction(self, reaction): """ retrieve the best kinetics for the reaction and apply it towards the forward @@ -1065,16 +1016,8 @@ def addSpeciesToCore(self, spec): #remove forbidden species from edge logging.info("Species {0} was Forbidden and not added to Core...Removing from Edge.".format(spec)) - self.edge.species.remove(spec) - # Search edge for reactions that contain forbidden species - for rxn in self.edge.reactions: - if spec in rxn.reactants or spec in rxn.products: - rxnList.append(rxn) - - #Remove any reactions that are globally forbidden from Edge - for rxn in rxnList: - self.edge.reactions.remove(rxn) - logging.info("Removing Forbidden Reaction from Edge: {0}".format(rxn)) + self.removeSpeciesFromEdge(self.reactionSystems,spec) + return [] # Add the species to the core @@ -1922,63 +1865,28 @@ def retrieve(self, family_label, key1, key2): except KeyError: # no such short-list: must be new, unless in seed. return [] - - - def inflate(self, rxn): - """ - Convert reactions from - reactants/products that are referring - to the core species index, to the respective Species objects. - """ - reactants, products, pairs = [], [], [] - - for reactant in rxn.reactants: - reactant = self.getSpecies(reactant) - reactants.append(reactant) - - for product in rxn.products: - product = self.getSpecies(product) - products.append(product) - - for reactant, product in rxn.pairs: - reactant = self.getSpecies(reactant) - product = self.getSpecies(product) - pairs.append((reactant, product)) - - rxn.reactants = reactants - rxn.products = products - rxn.pairs = pairs - - return rxn - def getSpecies(self, obj): """ Retrieve species object, by polling the index species dictionary. """ if isinstance(obj, int): - try: - spc = self.indexSpeciesDict[obj] - return spc - except KeyError, e: - raise e - + spc = self.indexSpeciesDict[obj] + return spc return obj - def retrieveNewSpecies(self, deflatedRxn): + def retrieve_species(self, rxn): """ - Searches for the first reactant or product in the deflated reaction - that is represented by an integer. - - Such an object refers to a core species that was used to generate the - reaction in the first place. Reactants or products represented by an - object that is not an integer will be a newly-generated structure. + Searches for the first reactant or product in the reaction that is + a core species, which was used to generate the reaction in the first + place. Reactants or products not represented in the core will be + a newly-generated structure. """ - for obj in itertools.chain(deflatedRxn.reactants, deflatedRxn.products): - if isinstance(obj, int): - return self.getSpecies(obj) - raise Exception("No core species were found in either reactants or products of {0}!".format(deflatedRxn)) - + for obj in itertools.chain(rxn.reactants, rxn.products): + for spc in self.core.species: + if obj.isIsomorphic(spc): + return spc + raise Exception("No core species were found in either reactants or products of {0}!".format(rxn)) def generateReactionKey(rxn, useProducts=False): """ @@ -2031,13 +1939,13 @@ def getFamilyLibraryObject(label): try: fam = kinetics.families[label] return fam - except KeyError, e: + except KeyError: pass try: lib = kinetics.libraries[label] return lib - except KeyError, e: + except KeyError: pass raise Exception('Could not retrieve the family/library: {}'.format(label)) diff --git a/rmgpy/rmg/modelTest.py b/rmgpy/rmg/modelTest.py index 05c6aea5b6..b81c606584 100644 --- a/rmgpy/rmg/modelTest.py +++ b/rmgpy/rmg/modelTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -42,7 +42,6 @@ from rmgpy.data.thermo import * ################################################### - class TestSpecies(unittest.TestCase): """ Contains unit tests of the Species class. @@ -135,15 +134,16 @@ class item: P.value_si = 101000.0 rsys.T = T rsys.P = P + procnum = 2 cerm = CoreEdgeReactionModel() spcA = Species().fromSMILES('[OH]') spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] - spcTuples = [(spcA, spc) for spc in spcs] + spcTuples = [((spcA, spc), ['H_Abstraction']) for spc in spcs] - rxns = list(react(*spcTuples)) - rxns += list(react(*[(spcs[0],spcs[1])])) + rxns = list(react(spcTuples, procnum)) + rxns += list(react([((spcs[0], spcs[1]), ['H_Abstraction'])], procnum)) for rxn in rxns: cerm.makeNewReaction(rxn) @@ -215,9 +215,7 @@ def testMakeNewSpecies(self): def test_append_unreactive_structure(self): """ - Test that the CoreEdgeReactionModel.makeNewSpecies method correctly appends a non-representative resonance - structure to the correct Species containing the representative resonance structures. - The non-representative structure should be marked as `.reactive=False`. + Test that CERM.makeNewSpecies correctly recognizes a non-representative resonance structure """ cerm = CoreEdgeReactionModel() @@ -233,20 +231,22 @@ def test_append_unreactive_structure(self): self.assertEquals(len(cerm.speciesDict), 2) self.assertEquals(len(cerm.indexSpeciesDict), 2) + self.assertEquals(len(cerm.indexSpeciesDict[1].molecule), 1) self.assertTrue(cerm.indexSpeciesDict[1].molecule[0].reactive) - self.assertNotEquals(cerm.indexSpeciesDict[2].molecule[0].reactive, - cerm.indexSpeciesDict[2].molecule[1].reactive) # only one should be reactive + self.assertEquals(len(cerm.indexSpeciesDict[2].molecule), 1) + self.assertTrue(cerm.indexSpeciesDict[2].molecule[0].reactive) def testMakeNewReaction(self): """ Test that CoreEdgeReactionModel.makeNewReaction method correctly works. """ + procnum = 2 spcA = Species().fromSMILES('[OH]') spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] - spcTuples = [(spcA, spc) for spc in spcs] + spcTuples = [((spcA, spc), ['H_Abstraction']) for spc in spcs] - rxns = list(react(*spcTuples)) + rxns = list(react(spcTuples, procnum)) cerm = CoreEdgeReactionModel() @@ -391,33 +391,6 @@ def testThermoFilterDown(self): self.assertEquals(len(difset),1) #should be one because we thermo filtered down to one edge species - def testInflate(self): - """ - Test that CoreEdgeReactionModel.inflate method correctly works. - """ - spcA = Species().fromSMILES('[OH]') - spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] - spcTuples = [(spcA, spc) for spc in spcs] - - rxns = list(react(*spcTuples)) - - cerm = CoreEdgeReactionModel() - - for rxn in rxns: - cerm.makeNewReaction(rxn) - - """ - 3 expected H-abstraction reactions: - OH + CC = H2O + C[CH2] - OH + [CH3] = H2O + [CH2] - OH + [CH3] = [O] + C - """ - for i, rxn in enumerate(rxns): - rxns[i] = cerm.inflate(rxn) - - for rxn in rxns: - self.assertTrue(rxn.isBalanced()) - def test_checkForExistingReaction_eliminates_identical_reactions(self): """ Test that checkForExistingReaction catches identical reactions. diff --git a/rmgpy/rmg/output.py b/rmgpy/rmg/output.py index 3bb1810fc5..75cbc3b034 100644 --- a/rmgpy/rmg/output.py +++ b/rmgpy/rmg/output.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -92,7 +92,8 @@ def saveOutputHTML(path, reactionModel, partCoreEdge='core'): try: MoleculeDrawer().draw(spec.molecule[0], 'png', fstr) except IndexError: - raise OutputError("{0} species could not be drawn because it did not contain a molecular structure. Please recheck your files.".format(getSpeciesIdentifier(spec))) + logging.error("{0} species could not be drawn because it did not contain a molecular structure. Please recheck your files.".format(getSpeciesIdentifier(spec))) + raise #spec.thermo.comment= # Text wrap the thermo comments # We want to keep species sorted in the original order in which they were added to the RMG core. @@ -185,6 +186,10 @@ def csssafe(input): vertical-align: middle; } + img.surface_species { + vertical-align: bottom; + } + tr.species{ border-top: 1px solid #808080; } @@ -471,9 +476,9 @@ def csssafe(input): {{ rxn.index }}. - {% for reactant in rxn.reactants %}{{ getSpeciesIdentifier(reactant) }}{% if not loop.last %} + {% endif %}{% endfor %} + {% for reactant in rxn.reactants %}{{ getSpeciesIdentifier(reactant) }}{% if not loop.last %} + {% endif %}{% endfor %} {% if rxn.reversible %}⇔{% else %}→{% endif %} - {% for product in rxn.products %}{{ getSpeciesIdentifier(product) }}{% if not loop.last %} + {% endif %}{% endfor %} + {% for product in rxn.products %}{{ getSpeciesIdentifier(product) }}{% if not loop.last %} + {% endif %}{% endfor %} {{ rxn.getSource() }} diff --git a/rmgpy/rmg/outputTest.py b/rmgpy/rmg/outputTest.py index 3e1eea9825..18ce1dd269 100644 --- a/rmgpy/rmg/outputTest.py +++ b/rmgpy/rmg/outputTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/parreactTest.py b/rmgpy/rmg/parreactTest.py index 84c01a5910..a6b360ca41 100644 --- a/rmgpy/rmg/parreactTest.py +++ b/rmgpy/rmg/parreactTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -50,7 +50,7 @@ try: from scoop import futures, _control, shared -except ImportError, e: +except ImportError: import logging as logging logging.debug("Could not properly import SCOOP.") @@ -91,8 +91,9 @@ def generate(): spcA = Species().fromSMILES('[OH]') spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] spcTuples = [(spcA, spc) for spc in spcs] + procnum = 2 - reactionList = list(react(*spcTuples)) + reactionList = list(react(spcTuples, procnum)) if not reactionList: return False diff --git a/rmgpy/rmg/pdep.py b/rmgpy/rmg/pdep.py index 07f043b478..fe5cef42a3 100644 --- a/rmgpy/rmg/pdep.py +++ b/rmgpy/rmg/pdep.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -44,7 +44,7 @@ from rmgpy.constants import R from rmgpy.pdep import Conformer, Configuration -from rmgpy.rmg.react import react +from rmgpy.rmg.react import react_species from rmgpy.exceptions import PressureDependenceError, NetworkError from rmgpy.data.kinetics.library import LibraryReaction @@ -300,7 +300,7 @@ def exploreIsomer(self, isomer): # Don't find reactions involving the new species as bimolecular # reactants or products with other core species (e.g. A + B <---> products) - newReactions = react((isomer,)) + newReactions = react_species((isomer,)) return newReactions diff --git a/rmgpy/rmg/pdepTest.py b/rmgpy/rmg/pdepTest.py index 1c9ecfc209..9b33ff39de 100644 --- a/rmgpy/rmg/pdepTest.py +++ b/rmgpy/rmg/pdepTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmg/react.py b/rmgpy/rmg/react.py index e27e091df1..db901702ca 100644 --- a/rmgpy/rmg/react.py +++ b/rmgpy/rmg/react.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -32,14 +32,15 @@ Contains functions for generating reactions. """ import itertools +import logging from rmgpy.data.rmg import getDB -from rmgpy.scoop_framework.util import map_ +from multiprocessing import Pool - -def react(*spcTuples): +################################################################################ +def react(spc_tuples, procnum=1): """ - Generate reactions between the species in the + Generate reactions between the species in the list of species tuples for all the reaction families available. For each tuple of one or more Species objects [(spc1,), (spc2, spc3), ...] @@ -53,118 +54,98 @@ def react(*spcTuples): Returns a flat generator object containing the generated Reaction objects. """ + # Execute multiprocessing map. It blocks until the result is ready. + # This method chops the iterable into a number of chunks which it + # submits to the process pool as separate tasks. + if procnum == 1: + logging.info('For reaction generation {0} process is used.'.format(procnum)) + reactions = map(_react_species_star, spc_tuples) + else: + logging.info('For reaction generation {0} processes are used.'.format(procnum)) + p = Pool(processes=procnum) + reactions = p.map(_react_species_star, spc_tuples) + p.close() + p.join() - results = map_( - reactSpecies, - spcTuples) + return itertools.chain.from_iterable(reactions) - reactions = itertools.chain.from_iterable(results) - return reactions +def _react_species_star(args): + """Wrapper to unpack zipped arguments for use with map""" + return react_species(*args) -def reactSpecies(speciesTuple): +def react_species(species_tuple, only_families=None): """ Given a tuple of Species objects, generates all possible reactions from the loaded reaction families and combines degenerate reactions. - - The generated reactions are deflated. """ - speciesTuple = tuple([spc.copy(deep=True) for spc in speciesTuple]) - reactions = getDB('kinetics').generate_reactions_from_families(speciesTuple) + species_tuple = tuple([spc.copy(deep=True) for spc in species_tuple]) - deflate(reactions, - [spec for spec in speciesTuple], - [spec.index for spec in speciesTuple]) + reactions = getDB('kinetics').generate_reactions_from_families(species_tuple, only_families=only_families) return reactions -def deflate(rxns, species, reactantIndices): - """ - The purpose of this function is to replace the reactants and - products of a reaction, stored as Molecule objects by - integer indices, corresponding to the species core index. - - Creates a dictionary with Molecule objects as keys and newly - created Species objects as values. - - It iterates over the reactantIndices array, with elements in this array - corresponding to the indices of the core species. It creates a - Molecule -> index entry in the previously created dictionary. - - It iterates over the reaction list, and iteratively updates the - created dictionary as more reactions are processed. - """ - - molDict = {} - - for i, coreIndex in enumerate(reactantIndices): - if coreIndex != -1: - for mol in species[i].molecule: - molDict[mol] = coreIndex - - for rxn in rxns: - deflateReaction(rxn, molDict) - try: - deflateReaction(rxn.reverse, molDict) - except AttributeError: - pass - - -def reactAll(coreSpcList, numOldCoreSpecies, unimolecularReact, bimolecularReact, trimolecularReact=None): +def react_all(core_spc_list, numOldCoreSpecies, unimolecularReact, bimolecularReact, trimolecularReact=None, procnum=1): """ Reacts the core species list via uni-, bi-, and trimolecular - reactions. + reactions and splits reaction families per task for improved load balancing in parallel runs. """ - # Select reactive species that can undergo unimolecular reactions: - spcTuples = [(coreSpcList[i],) - for i in xrange(numOldCoreSpecies) if (unimolecularReact[i] and coreSpcList[i].reactive)] + spc_tuples = [(core_spc_list[i],) + for i in xrange(numOldCoreSpecies) if (unimolecularReact[i] and core_spc_list[i].reactive)] for i in xrange(numOldCoreSpecies): for j in xrange(i, numOldCoreSpecies): - # Find reactions involving the species that are bimolecular - # This includes a species reacting with itself (if its own concentration is high enough) - if bimolecularReact[i,j]: - if coreSpcList[i].reactive and coreSpcList[j].reactive: - spcTuples.append((coreSpcList[i], coreSpcList[j])) + # Find reactions involving the species that are bimolecular. + # This includes a species reacting with itself (if its own concentration is high enough). + if bimolecularReact[i, j]: + if core_spc_list[i].reactive and core_spc_list[j].reactive: + spc_tuples.append((core_spc_list[i], core_spc_list[j])) if trimolecularReact is not None: for i in xrange(numOldCoreSpecies): for j in xrange(i, numOldCoreSpecies): for k in xrange(j, numOldCoreSpecies): - # Find reactions involving the species that are trimolecular - if trimolecularReact[i,j,k]: - if coreSpcList[i].reactive and coreSpcList[j].reactive and coreSpcList[k].reactive: - spcTuples.append((coreSpcList[i], coreSpcList[j], coreSpcList[k])) - - rxns = list(react(*spcTuples)) - return rxns - + # Find reactions involving the species that are trimolecular. + if trimolecularReact[i, j, k]: + if core_spc_list[i].reactive and core_spc_list[j].reactive and core_spc_list[k].reactive: + spc_tuples.append((core_spc_list[i], core_spc_list[j], core_spc_list[k])) + + if procnum == 1: + # React all families like normal (provide empty argument for only_families) + spc_fam_tuples = zip(spc_tuples) + else: + # Identify and split families that are prone to generate many reactions into sublists. + family_list = getDB('kinetics').families.keys() + major_families = [ + 'H_Abstraction', 'R_Recombination', 'Intra_Disproportionation', 'Intra_RH_Add_Endocyclic', + 'Singlet_Carbene_Intra_Disproportionation', 'Intra_ene_reaction', 'Disproportionation', + '1,4_Linear_birad_scission', 'R_Addition_MultipleBond', '2+2_cycloaddition_Cd', 'Diels_alder_addition', + 'Intra_RH_Add_Exocyclic', 'Intra_Retro_Diels_alder_bicyclic', 'Intra_2+2_cycloaddition_Cd', + 'Birad_recombination', 'Intra_Diels_alder_monocyclic', '1,4_Cyclic_birad_scission', '1,2_Insertion_carbene', + ] + + split_list = [] + leftovers = [] + for fam in family_list: + if fam in major_families: + split_list.append([fam]) + else: + leftovers.append(fam) + split_list.append(leftovers) + + # Only employ family splitting for reactants that have a larger number than min_atoms + min_atoms = 10 + spc_fam_tuples = [] + for i, spc_tuple in enumerate(spc_tuples): + if any([len(spc.molecule[0].atoms) > min_atoms for spc in spc_tuple]): + for item in split_list: + spc_fam_tuples.append((spc_tuple, item)) + else: + spc_fam_tuples.append((spc_tuple, )) + + return list(react(spc_fam_tuples, procnum)) -def deflateReaction(rxn, molDict): - """ - This function deflates a single reaction holding species objects, and uses the provided - dictionary to populate reactants/products/pairs with integer indices, - if possible. - - If the Molecule object could not be found in the dictionary, a new - dictionary entry is created, using the Species object as the value - for the entry. - - The reactants/products/pairs of both the forward and reverse reaction - object are populated with the value of the dictionary, either an - integer index, or either a Species object. - """ - for spec in itertools.chain(rxn.reactants, rxn.products): - if not spec.molecule[0] in molDict: - molDict[spec.molecule[0]] = spec - - rxn.reactants = [molDict[spec.molecule[0]] for spec in rxn.reactants] - rxn.products = [molDict[spec.molecule[0]] for spec in rxn.products] - try: - rxn.pairs = [(molDict[reactant.molecule[0]], molDict[product.molecule[0]]) for reactant, product in rxn.pairs] - except ValueError: - rxn.pairs = None diff --git a/rmgpy/rmg/reactTest.py b/rmgpy/rmg/reactTest.py index 19d9e7c728..e64c4452db 100644 --- a/rmgpy/rmg/reactTest.py +++ b/rmgpy/rmg/reactTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -35,16 +35,15 @@ from rmgpy import settings from rmgpy.data.kinetics import TemplateReaction from rmgpy.data.rmg import RMGDatabase -from rmgpy.molecule import Molecule -from rmgpy.reaction import Reaction from rmgpy.species import Species from rmgpy.rmg.main import RMG -from rmgpy.rmg.react import react, reactAll, deflate, deflateReaction +from rmgpy.rmg.react import react, react_all ################################################### -TESTFAMILY = 'H_Abstraction' +TESTFAMILIES = ['H_Abstraction', 'R_Recombination', 'Disproportionation', 'R_Addition_MultipleBond'] + class TestReact(unittest.TestCase): @@ -63,138 +62,81 @@ def setUp(self): self.rmg.database.loadForbiddenStructures(os.path.join(path, 'forbiddenStructures.py')) # kinetics family loading self.rmg.database.loadKinetics(os.path.join(path, 'kinetics'), - kineticsFamilies=[TESTFAMILY], + kineticsFamilies=TESTFAMILIES, reactionLibraries=[] ) def testReact(self): """ - Test that reaction generation from the available families works. - """ - spcA = Species().fromSMILES('[OH]') - spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] - spcTuples = [(spcA, spc) for spc in spcs] - - reactionList = list(react(*spcTuples)) - self.assertIsNotNone(reactionList) - self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reactionList])) - - def testDeflate(self): - """ - Test that reaction deflate function works. + Test that the ``react`` function works in serial """ - molA = Species().fromSMILES('[OH]') - molB = Species().fromSMILES('CC') - molC = Species().fromSMILES('[CH3]') - - reactants = [molA, molB] - - # both reactants were already part of the core: - reactantIndices = [1, 2] + procnum = 1 - rxn = Reaction(reactants=[molA, molB], products=[molC], - pairs=[(molA, molC), (molB, molC)]) - - deflate([rxn], reactants, reactantIndices) - - for spc, t in zip(rxn.reactants, [int, int]): - self.assertTrue(isinstance(spc, t)) - self.assertEquals(rxn.reactants, reactantIndices) - for spc in rxn.products: - self.assertTrue(isinstance(spc, Species)) - - # one of the reactants was not yet part of the core: - reactantIndices = [-1, 2] - - rxn = Reaction(reactants=[molA, molB], products=[molC], - pairs=[(molA, molC), (molB, molC)]) - - deflate([rxn], reactants, reactantIndices) + spc_a = Species().fromSMILES('[OH]') + spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] + spc_tuples = [((spc_a, spc), ['H_Abstraction']) for spc in spcs] - for spc, t in zip(rxn.reactants, [Species, int]): - self.assertTrue(isinstance(spc, t)) - for spc in rxn.products: - self.assertTrue(isinstance(spc, Species)) + reaction_list = list(react(spc_tuples, procnum)) + self.assertIsNotNone(reaction_list) + self.assertEqual(len(reaction_list), 3) + self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reaction_list])) - def testReactStoreIndices(self): + def testReactParallel(self): """ - Test that reaction generation keeps track of the original species indices. + Test that the ``react`` function works in parallel using Python multiprocessing """ + import rmgpy.rmg.main + rmgpy.rmg.main.maxproc = 2 + procnum = 2 - indices = {'[OH]':1, 'CC':2, '[CH3]':3} - - # make it bidirectional so that we can look-up indices as well: - revd=dict([reversed(i) for i in indices.items()]) - indices.update(revd) - - spcA = Species(index=indices['[OH]']).fromSMILES('[OH]') - spcs = [Species(index=indices['CC']).fromSMILES('CC'), - Species(index=indices['[CH3]']).fromSMILES('[CH3]')] - - spcTuples = [(spcA, spc) for spc in spcs] + spc_a = Species().fromSMILES('[OH]') + spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')] + spc_tuples = [((spc_a, spc), ['H_Abstraction']) for spc in spcs] - reactionList = list(react(*spcTuples)) - self.assertIsNotNone(reactionList) - self.assertEquals(len(reactionList), 3) - for rxn in reactionList: - for i, reactant in enumerate(rxn.reactants): - rxn.reactants[i] = Molecule().fromSMILES(indices[reactant]) - self.assertTrue(rxn.isBalanced()) + reaction_list = list(react(spc_tuples, procnum)) + self.assertIsNotNone(reaction_list) + self.assertEqual(len(reaction_list), 3) + self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reaction_list])) def testReactAll(self): """ - Test that the reactAll function works. + Test that the ``react_all`` function works in serial """ + procnum = 1 spcs = [ - Species().fromSMILES('CC'), + Species().fromSMILES('C=C'), Species().fromSMILES('[CH3]'), - Species().fromSMILES('[OH]') + Species().fromSMILES('[OH]'), + Species().fromSMILES('CCCCCCCCCCC') ] - N = len(spcs) - rxns = reactAll(spcs, N, np.ones(N), np.ones([N,N])) - self.assertIsNotNone(rxns) - self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in rxns])) + n = len(spcs) + reaction_list = react_all(spcs, n, np.ones(n), np.ones([n, n]), np.ones([n, n, n]), procnum) + self.assertIsNotNone(reaction_list) + self.assertEqual(len(reaction_list), 44) + self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reaction_list])) - def testDeflateReaction(self): + def testReactAllParallel(self): """ - Test if the deflateReaction function works. + Test that the ``react_all`` function works in parallel using Python multiprocessing """ + import rmgpy.rmg.main + rmgpy.rmg.main.maxproc = 2 + procnum = 2 - molA = Species().fromSMILES('[OH]') - molB = Species().fromSMILES('CC') - molC = Species().fromSMILES('[CH3]') - - # both reactants were already part of the core: - reactantIndices = [1, 2] - molDict = {molA.molecule[0]: 1, molB.molecule[0]: 2} - - rxn = Reaction(reactants=[molA, molB], products=[molC], - pairs=[(molA, molC), (molB, molC)]) - - deflateReaction(rxn, molDict) - - for spc, t in zip(rxn.reactants, [int, int]): - self.assertTrue(isinstance(spc, t)) - self.assertEquals(rxn.reactants, reactantIndices) - for spc in rxn.products: - self.assertTrue(isinstance(spc, Species)) - - # one of the reactants was not yet part of the core: - reactantIndices = [-1, 2] - molDict = {molA.molecule[0]: molA, molB.molecule[0]: 2} - - rxn = Reaction(reactants=[molA, molB], products=[molC], - pairs=[(molA, molC), (molB, molC)]) - - deflateReaction(rxn, molDict) - - for spc, t in zip(rxn.reactants, [Species, int]): - self.assertTrue(isinstance(spc, t), 'Species {} is not of type {}'.format(spc,t)) - for spc in rxn.products: - self.assertTrue(isinstance(spc, Species)) + spcs = [ + Species().fromSMILES('C=C'), + Species().fromSMILES('[CH3]'), + Species().fromSMILES('[OH]'), + Species().fromSMILES('CCCCCCCCCCC') + ] + n = len(spcs) + reaction_list = react_all(spcs, n, np.ones(n), np.ones([n, n]), np.ones([n, n, n]), procnum) + self.assertIsNotNone(reaction_list) + self.assertEqual(len(reaction_list), 44) + self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reaction_list])) def tearDown(self): """ @@ -203,5 +145,6 @@ def tearDown(self): import rmgpy.data.rmg rmgpy.data.rmg.database = None + if __name__ == '__main__': unittest.main() diff --git a/rmgpy/rmg/rmgTest.py b/rmgpy/rmg/rmgTest.py index 2df993158f..c68cbc771d 100644 --- a/rmgpy/rmg/rmgTest.py +++ b/rmgpy/rmg/rmgTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -37,7 +37,7 @@ from rmgpy import settings from rmgpy.data.rmg import RMGDatabase from rmgpy.molecule import Molecule -from rmgpy.rmg.react import react +from rmgpy.rmg.react import react_species from rmgpy.restart import saveRestartFile import rmgpy from rmgpy.data.base import ForbiddenStructures @@ -97,7 +97,7 @@ def testDeterministicReactionTemplateMatching(self): # react spc = Species().fromSMILES("O=C[C]=C") spc.generate_resonance_structures() - newReactions = react((spc,)) + newReactions = react_species((spc,)) # try to pick out the target reaction mol_H = Molecule().fromSMILES("[H]") @@ -111,7 +111,7 @@ def testDeterministicReactionTemplateMatching(self): # react again newReactions_reverse = [] - newReactions_reverse.extend(react((spc,))) + newReactions_reverse.extend(react_species((spc,))) # try to pick out the target reaction target_rxns_reverse = findTargetRxnsContaining(mol_H, mol_C3H2O, newReactions_reverse) @@ -172,8 +172,8 @@ def testCheckForExistingSpeciesForBiAromatics(self): 30 H u0 p0 c0 {14,S} 31 H u0 p0 c0 {15,S} """) - found, reactive, spec = rmg_test.reactionModel.checkForExistingSpecies(mol_test) - assert found == True + spec = rmg_test.reactionModel.checkForExistingSpecies(mol_test) + self.assertIsNotNone(spec) def testRestartFileGenerationAndParsing(self): @@ -185,7 +185,7 @@ def testRestartFileGenerationAndParsing(self): self.rmg.reactionModel.core.species.append(spc2) newReactions = [] - newReactions.extend(react((spc1,spc2))) + newReactions.extend(react_species((spc1, spc2))) # process newly generated reactions to make sure no duplicated reactions self.rmg.reactionModel.processNewReactions(newReactions, spc2, None) diff --git a/rmgpy/rmg/settings.py b/rmgpy/rmg/settings.py index c3da9a7020..e2f2d4966e 100644 --- a/rmgpy/rmg/settings.py +++ b/rmgpy/rmg/settings.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/rmgobject.pxd b/rmgpy/rmgobject.pxd new file mode 100644 index 0000000000..da6a283d0a --- /dev/null +++ b/rmgpy/rmgobject.pxd @@ -0,0 +1,33 @@ +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + + +cdef class RMGObject(object): + + cpdef dict as_dict(self) + + cpdef make_object(self, dict data, dict class_dict) diff --git a/rmgpy/rmgobject.pyx b/rmgpy/rmgobject.pyx new file mode 100644 index 0000000000..a238c84da3 --- /dev/null +++ b/rmgpy/rmgobject.pyx @@ -0,0 +1,117 @@ +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +import logging +import numpy as np + +################################################################################ + + +cdef class RMGObject(object): + """ + This class provides a general `as_dict` method to help with yml file construction. + Used as a parent class for other classes in RMG to inherit from. + """ + def __init__(self): + pass + + cpdef dict as_dict(self): + """ + A helper function for dumping objects as dictionaries for YAML files + """ + cdef dict output_dict + cdef list all_attributes + cdef str attr + + output_dict = dict() + output_dict['class'] = self.__class__.__name__ + all_attributes = [attr for attr in dir(self) if not attr.startswith('_')] + for attr in all_attributes: + val = getattr(self, attr) + if val is not None and not callable(val) and val != '': + output_dict[attr] = val + for key, val in output_dict.iteritems(): + if isinstance(val, list) and val: + if isinstance(val[0], RMGObject): + output_dict[key] = [v.as_dict() for v in val] + else: + output_dict[key] = val + elif isinstance(val, np.ndarray): + output_dict[key] = val.tolist() + elif not isinstance(val, (int, float, str, dict)) and val: + # this is an object, call as_dict() again + output_dict[key] = val.as_dict() + return output_dict + + cpdef make_object(self, dict data, dict class_dict): + """ + A helper function for constructing objects from a dictionary (used when loading YAML files) + """ + for key, val in data.iteritems(): + if isinstance(val, dict) and 'class' in val: + # Call make_object to make another object within the parent object + class_name = val['class'] + del val['class'] + try: + class_to_make = class_dict[class_name] + except KeyError: + raise KeyError("Class {0} must be provided in the 'class_dict' parameter " + "to make the object.".format(class_name)) + obj = class_to_make() + obj.make_object(val, class_dict) + logging.debug("made object {0}".format(class_name)) + data[key] = obj + elif isinstance(val, list) and val: + if isinstance(val[0], dict) and 'class' in val[0]: + # Call make_object to make a list of objects within the parent object (as in Conformer.Modes) + data[key] = list() + for entry in val: + class_name = entry['class'] + del entry['class'] + try: + class_to_make = class_dict[class_name] + except KeyError: + raise KeyError("Class {0} must be provided in the 'class_dict' parameter " + "to make the object.".format(class_name)) + obj = class_to_make() + if class_name in ['LinearRotor', 'NonlinearRotor', 'KRotor', 'SphericalTopRotor', 'HinderedRotor', + 'FreeRotor'] and 'rotationalConstant' in entry and 'inertia' in entry: + # Either `rotationalConstant` or `inertia` should be specified for a rotor. + # Here both are specified, so we delete `inertia`. + del entry['inertia'] + obj.make_object(entry, class_dict) + logging.debug("made object {0}".format(class_name)) + data[key].append(obj) + else: + # print 'not a class dict', val + data[key] = val + elif isinstance(val, str): + try: + float(val) + except ValueError: + pass + self.__init__(**data) diff --git a/rmgpy/rmgobjectTest.py b/rmgpy/rmgobjectTest.py new file mode 100644 index 0000000000..0a5eaafa57 --- /dev/null +++ b/rmgpy/rmgobjectTest.py @@ -0,0 +1,258 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This script contains unit tests of the :mod:`rmgobject` module. +""" + +import unittest + +import numpy as np + +from rmgpy.rmgobject import RMGObject + +################################################################################ + +class PseudoRMGObject(RMGObject): + """ + Child class of RMG Object with more attributes for testing. + """ + + def __init__(self, a=None, b=None, c=None, d=None): + self.a = a + self.b = b + self.c = c + self.d = d + + +class TestRMGObject(unittest.TestCase): + """ + Contains unit tests for the RMGObject class + """ + + def test_save_int(self): + """Test saving ints""" + obj = PseudoRMGObject(a=1, b=5) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': 1, 'b': 5} + + self.assertEqual(result, expected) + + def test_read_int(self): + """Test reading ints""" + data = {'a': 1, 'b': 5} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertIsInstance(obj.a, int) + self.assertEqual(obj.a, 1) + self.assertIsInstance(obj.b, int) + self.assertEqual(obj.b, 5) + + def test_save_float(self): + """Test saving floats""" + obj = PseudoRMGObject(a=1.0, b=5.0) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': 1.0, 'b': 5.0} + + self.assertEqual(result, expected) + + def test_read_float(self): + """Test reading floats""" + data = {'a': 1.0, 'b': 5.0} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertIsInstance(obj.a, float) + self.assertEqual(obj.a, 1.0) + self.assertIsInstance(obj.a, float) + self.assertEqual(obj.b, 5.0) + + def test_save_str(self): + """Test saving strings""" + obj = PseudoRMGObject(a='foo', b='bar') + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': 'foo', 'b': 'bar'} + + self.assertEqual(result, expected) + + def test_read_str(self): + """Test reading strings""" + data = {'a': 'foo', 'b': 'bar'} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertEqual(obj.a, 'foo') + self.assertEqual(obj.b, 'bar') + + def test_save_empty_str(self): + """Test saving empty strings""" + obj = PseudoRMGObject(a='', b='bar') + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'b': 'bar'} + + self.assertEqual(result, expected) + + def test_read_empty_str(self): + """Test reading empty strings""" + data = {'a': '', 'b': 'bar'} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertEqual(obj.a, '') + self.assertEqual(obj.b, 'bar') + + def test_save_dict(self): + """Test saving dictionaries""" + obj = PseudoRMGObject(a={'foo': 'bar'}) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': {'foo': 'bar'}} + + self.assertEqual(result, expected) + + def test_read_dict(self): + """Test reading dictionaries""" + data = {'a': {'foo': 'bar'}} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertEqual(obj.a, {'foo': 'bar'}) + + def test_save_mix(self): + """Test saving mix of builtin types""" + obj = PseudoRMGObject(a=1, b=5.0, c='foobar', d={'foo': 'bar'}) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': 1, 'b': 5.0, 'c': 'foobar', 'd': {'foo': 'bar'}} + + self.assertEqual(result, expected) + + def test_read_mix(self): + """Test reading mix of builtin types""" + data = {'a': 1, 'b': 5.0, 'c': 'foobar', 'd': {'foo': 'bar'}} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertIsInstance(obj.a, int) + self.assertEqual(obj.a, 1) + self.assertIsInstance(obj.b, float) + self.assertEqual(obj.b, 5.0) + self.assertEqual(obj.c, 'foobar') + self.assertEqual(obj.d, {'foo': 'bar'}) + + def test_save_numpy(self): + """Test saving numpy array""" + obj = PseudoRMGObject(a=np.array([1.0, 2.0, 3.0])) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': [1.0, 2.0, 3.0]} + + self.assertEqual(result, expected) + + def test_save_object(self): + """Test saving another object""" + obj = PseudoRMGObject(a=PseudoRMGObject(b='foobar')) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', 'a': {'class': 'PseudoRMGObject', 'b': 'foobar'}} + + self.assertEqual(result, expected) + + def test_read_object(self): + """Test reading an object""" + data = {'a': {'class': 'PseudoRMGObject', 'b': 'foobar'}} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertIsInstance(obj.a, PseudoRMGObject) + self.assertEqual(obj.a.b, 'foobar') + + def test_save_object_list(self): + """Test saving a list of objects""" + obj = PseudoRMGObject(a=[PseudoRMGObject(b='foobar'), PseudoRMGObject(c=5.0)]) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', + 'a': [{'class': 'PseudoRMGObject', 'b': 'foobar'}, + {'class': 'PseudoRMGObject', 'c': 5.0}]} + + self.assertEqual(result, expected) + + def test_read_object_list(self): + """Test reading a list of objects""" + data = {'a': [{'class': 'PseudoRMGObject', 'b': 'foobar'}, + {'class': 'PseudoRMGObject', 'c': 5.0}]} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertIsInstance(obj.a, list) + self.assertEqual(len(obj.a), 2) + self.assertIsInstance(obj.a[0], PseudoRMGObject) + self.assertEqual(obj.a[0].b, 'foobar') + self.assertIsInstance(obj.a[1], PseudoRMGObject) + self.assertEqual(obj.a[1].c, 5.0) + + def test_save_empty_list(self): + """Test saving an empty list""" + obj = PseudoRMGObject(a=[PseudoRMGObject(b='foobar'), PseudoRMGObject(c=5.0)], b=[]) + result = obj.as_dict() + + expected = {'class': 'PseudoRMGObject', + 'a': [{'class': 'PseudoRMGObject', 'b': 'foobar'}, + {'class': 'PseudoRMGObject', 'c': 5.0}], + 'b': []} + + self.assertEqual(result, expected) + + def test_read_empty_list(self): + """Test reading an smpty list""" + data = {'a': [{'class': 'PseudoRMGObject', 'b': 'foobar'}, + {'class': 'PseudoRMGObject', 'c': 5.0}], + 'b': []} + obj = PseudoRMGObject() + obj.make_object(data, class_dict={'PseudoRMGObject': PseudoRMGObject}) + + self.assertIsInstance(obj.a, list) + self.assertEqual(len(obj.a), 2) + self.assertIsInstance(obj.a[0], PseudoRMGObject) + self.assertEqual(obj.a[0].b, 'foobar') + self.assertIsInstance(obj.a[1], PseudoRMGObject) + self.assertEqual(obj.a[1].c, 5.0) + self.assertEqual(obj.b, []) + +################################################################################ + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) diff --git a/rmgpy/scoop_framework/__init__.py b/rmgpy/scoop_framework/__init__.py index 8041c667ee..930c261434 100644 --- a/rmgpy/scoop_framework/__init__.py +++ b/rmgpy/scoop_framework/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/scoop_framework/framework.py b/rmgpy/scoop_framework/framework.py index 880543c2de..4f63dabdcb 100644 --- a/rmgpy/scoop_framework/framework.py +++ b/rmgpy/scoop_framework/framework.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -51,7 +51,7 @@ from scoop._types import FutureQueue from scoop.broker.structs import BrokerInfo -except ImportError, e: +except ImportError: logging.debug("Could not properly import SCOOP.") diff --git a/rmgpy/scoop_framework/util.py b/rmgpy/scoop_framework/util.py index 51ca1c05bc..900dd37cad 100644 --- a/rmgpy/scoop_framework/util.py +++ b/rmgpy/scoop_framework/util.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -40,7 +40,6 @@ logger = None try: - from scoop import futures from scoop.futures import map, submit from scoop import shared from scoop import logger as scooplogger @@ -55,6 +54,9 @@ def warnScoopStartedProperly(func): @wraps(func) def wrapper(*args, **kwargs): + warnings.warn("The option scoop is no longer supported" + "and may be removed after Version: 2.4 ", DeprecationWarning) + futures_not_loaded = 'scoop.futures' not in sys.modules warnings.simplefilter('ignore', RuntimeWarning) @@ -63,7 +65,7 @@ def wrapper(*args, **kwargs): controller_not_started = not ( sys.modules['scoop.futures'].__dict__.get("_controller", None) ) - except KeyError, e: + except KeyError: warnings.warn( "SCOOP was not started properly.\n" "Be sure to start your program with the " @@ -104,6 +106,9 @@ class WorkerWrapper(object): """ __name__ = 'WorkerWrapper' + warnings.warn("The option scoop is no longer supported" + "and may be removed after Version: 2.4 ", DeprecationWarning) + def __init__(self, myfn): self.myfn = myfn @@ -121,18 +126,20 @@ def broadcast(obj, key): """ Broadcasts the object across the workers using the key parameter as the key. """ - - kwargs = {key : obj} - try: - if shared.getConst(key): - logger.debug('An object with the key {} was already broadcasted.'.format(key)) - else: - shared.setConst(**kwargs) - except NameError, e: - """ - Name error will be caught when the SCOOP library is not imported properly. - """ - logger.debug('SCOOP not loaded. Not broadcasting the object {}'.format(obj)) + warnings.warn("The option scoop is no longer supported" + "and may be removed after Version: 2.4 ", DeprecationWarning) + + # kwargs = {key : obj} + # try: + # if shared.getConst(key): + # logger.debug('An object with the key {} was already broadcasted.'.format(key)) + # else: + # shared.setConst(**kwargs) + # except NameError, e: + # """ + # Name error will be caught when the SCOOP library is not imported properly. + # """ + # logger.debug('SCOOP not loaded. Not broadcasting the object {}'.format(obj)) @warnScoopStartedProperly def get(key): @@ -141,16 +148,20 @@ def get(key): parameter key. """ - try: - data = shared.getConst(key, timeout=1e-9) - return data - except NameError: - """ - Name error will be caught when the SCOOP library is not imported properly. - """ - logger.debug('SCOOP not loaded. Not retrieving the shared object with key {}'.format(key)) + warnings.warn("The option scoop is no longer supported" + "and may be removed after Version: 2.4 ", DeprecationWarning) + # try: + # data = shared.getConst(key, timeout=1e-9) + # return data + # except NameError: + # """ + # Name error will be caught when the SCOOP library is not imported properly. + # """ + # logger.debug('SCOOP not loaded. Not retrieving the shared object with key {}'.format(key)) def map_(*args, **kwargs): + warnings.warn("The option scoop is no longer supported" + "and may be removed after Version: 2.4 ", DeprecationWarning) return map(WorkerWrapper(args[0]), *args[1:], **kwargs) def submit_(func, *args, **kwargs): @@ -160,10 +171,12 @@ def submit_(func, *args, **kwargs): returns the return value of the called function, or when SCOOP is loaded, the future object. """ + warnings.warn("The option scoop is no longer supported" + "and may be removed after Version: 2.4 ", DeprecationWarning) try: task = submit(WorkerWrapper(func), *args, **kwargs)#returns immediately return task - except Exception, e: + except Exception: """ Name error will be caught when the SCOOP library is not imported properly. """ diff --git a/rmgpy/scoop_framework/utilTest.py b/rmgpy/scoop_framework/utilTest.py index 03f6d72de3..4bb6dc332c 100644 --- a/rmgpy/scoop_framework/utilTest.py +++ b/rmgpy/scoop_framework/utilTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -41,7 +41,7 @@ try: from scoop import futures, _control, shared -except ImportError, e: +except ImportError: import logging as logging logging.debug("Could not properly import SCOOP.") diff --git a/rmgpy/solver/__init__.py b/rmgpy/solver/__init__.py index b2b0cd5fae..7ce3b4cda1 100644 --- a/rmgpy/solver/__init__.py +++ b/rmgpy/solver/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -28,6 +28,7 @@ # # ############################################################################### -from .base import ReactionSystem, TerminationTime, TerminationConversion +from .base import ReactionSystem, TerminationTime, TerminationConversion, TerminationRateRatio from .simple import SimpleReactor from .liquid import LiquidReactor +from .surface import SurfaceReactor diff --git a/rmgpy/solver/base.pxd b/rmgpy/solver/base.pxd index 671dd7a85d..29f9de8e21 100644 --- a/rmgpy/solver/base.pxd +++ b/rmgpy/solver/base.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -46,6 +46,8 @@ cdef class ReactionSystem(DASx): cdef public int numCoreSpecies cdef public int numCoreReactions cdef public int numEdgeSpecies + cdef public int numSurfaceSpecies + cdef public int numSurfaceReactions cdef public int numEdgeReactions cdef public int numPdepNetworks cdef public int neq diff --git a/rmgpy/solver/base.pyx b/rmgpy/solver/base.pyx index 4e14f450f2..ee4681c1ab 100644 --- a/rmgpy/solver/base.pyx +++ b/rmgpy/solver/base.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -207,6 +207,8 @@ cdef class ReactionSystem(DASx): if conditions: isConc = hasattr(self,'initialConcentrations') + isSurf = hasattr(self,'initialGasMoleFractions') + # ToDo: I think this block is incompatible with surface.pyx catalyst reactors keys = conditions.keys() if 'T' in keys and hasattr(self,'T'): self.T = Quantity(conditions['T'],'K') @@ -216,10 +218,15 @@ cdef class ReactionSystem(DASx): if isConc: if k in self.initialConcentrations.keys(): self.initialConcentrations[k] = conditions[k] #already in SI units + elif isSurf: + if k in self.initialGasMoleFractions.keys(): + self.initialGasMoleFractions[k] = conditions[k] #already in SI units + if k in self.initialSurfaceCoverages.keys(): + self.initialSurfaceCoverages[k] = conditions[k] #already in SI units else: if k in self.initialMoleFractions.keys(): - self.initialMoleFractions[k] = conditions[k] - + self.initialMoleFractions[k] = conditions[k] + self.numCoreSpecies = len(coreSpecies) self.numCoreReactions = len(coreReactions) self.numEdgeSpecies = len(edgeSpecies) @@ -697,7 +704,7 @@ cdef class ReactionSystem(DASx): # Copy the initial conditions to use in evaluating conversions y0 = self.y.copy() - # a list with the time, Volume, mole fractions of core species + # a list with the time, Volume, number of moles of core species self.snapshots = [] if sensitivity: @@ -719,7 +726,7 @@ cdef class ReactionSystem(DASx): if not firstTime: try: self.step(stepTime) - except DASxError as e: + except DASxError: logging.error("Trying to step from time {} to {} resulted in a solver (DASPK) error".format(prevTime, stepTime)) logging.info('Resurrecting Model...') @@ -785,7 +792,7 @@ cdef class ReactionSystem(DASx): snapshot = [self.t, self.V] - snapshot.extend(y_coreSpecies / numpy.sum(y_coreSpecies)) + snapshot.extend(y_coreSpecies) self.snapshots.append(snapshot) # Get the characteristic flux diff --git a/rmgpy/solver/baseTest.py b/rmgpy/solver/baseTest.py index 0da37f7144..92946b541e 100644 --- a/rmgpy/solver/baseTest.py +++ b/rmgpy/solver/baseTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/liquid.pyx b/rmgpy/solver/liquid.pyx index 62d5faa684..7cefb471f1 100644 --- a/rmgpy/solver/liquid.pyx +++ b/rmgpy/solver/liquid.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -95,7 +95,16 @@ cdef class LiquidReactor(ReactionSystem): continue initialConcentrations[speciesDict[label]] = moleFrac self.initialConcentrations = initialConcentrations - + + conditions = {} + if self.sensConditions is not None: + for label, value in self.sensConditions.iteritems(): + if label == 'T': + conditions[label] = value + else: + conditions[speciesDict[label]] = value + self.sensConditions = conditions + def get_constSPCIndices (self, coreSpecies): "Allow to identify constant Species position in solver" for spc in self.constSPCNames: diff --git a/rmgpy/solver/liquidTest.py b/rmgpy/solver/liquidTest.py index 91ca8255eb..105f78d17c 100644 --- a/rmgpy/solver/liquidTest.py +++ b/rmgpy/solver/liquidTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/simple.pyx b/rmgpy/solver/simple.pyx index 8b755f6179..b68d7fe8f1 100644 --- a/rmgpy/solver/simple.pyx +++ b/rmgpy/solver/simple.pyx @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -154,6 +154,15 @@ cdef class SimpleReactor(ReactionSystem): initialMoleFractions[speciesDict[label]] = moleFrac self.initialMoleFractions = initialMoleFractions + conditions = {} + if self.sensConditions is not None: + for label, value in self.sensConditions.iteritems(): + if label == 'T' or label == 'P': + conditions[label] = value + else: + conditions[speciesDict[label]] = value + self.sensConditions = conditions + cpdef initializeModel(self, list coreSpecies, list coreReactions, list edgeSpecies, list edgeReactions, list surfaceSpecies=None, list surfaceReactions=None, list pdepNetworks=None, atol=1e-16, rtol=1e-8, sensitivity=False, sens_atol=1e-6, sens_rtol=1e-4, @@ -171,11 +180,10 @@ cdef class SimpleReactor(ReactionSystem): # First call the base class version of the method # This initializes the attributes declared in the base class - ReactionSystem.initializeModel(self, coreSpecies, coreReactions, edgeSpecies, edgeReactions, - surfaceSpecies=surfaceSpecies, surfaceReactions=surfaceReactions, - pdepNetworks=pdepNetworks, atol=atol, rtol=rtol, - sensitivity=sensitivity, sens_atol=sens_atol, sens_rtol=sens_rtol, - filterReactions=filterReactions, conditions=conditions) + ReactionSystem.initializeModel(self, coreSpecies=coreSpecies, coreReactions=coreReactions, edgeSpecies=edgeSpecies, + edgeReactions=edgeReactions, surfaceSpecies=surfaceSpecies, surfaceReactions=surfaceReactions, + pdepNetworks=pdepNetworks, atol=atol, rtol=rtol, sensitivity=sensitivity, sens_atol=sens_atol, + sens_rtol=sens_rtol, filterReactions=filterReactions, conditions=conditions) # Set initial conditions self.set_initial_conditions() diff --git a/rmgpy/solver/simpleTest.py b/rmgpy/solver/simpleTest.py index feff4502b8..41d231c963 100644 --- a/rmgpy/solver/simpleTest.py +++ b/rmgpy/solver/simpleTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/solver/surface.pyx b/rmgpy/solver/surface.pyx new file mode 100644 index 0000000000..b9762ca1e2 --- /dev/null +++ b/rmgpy/solver/surface.pyx @@ -0,0 +1,507 @@ +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +Contains the :class:`SimpleReactor` class, providing a reaction system +consisting of a homogeneous, isothermal, isobaric batch reactor. +""" + +import numpy +cimport numpy + +import itertools +import logging + +from base cimport ReactionSystem +cimport cython + +import rmgpy.constants as constants +cimport rmgpy.constants as constants +from rmgpy.quantity import Quantity +from rmgpy.quantity cimport ScalarQuantity, ArrayQuantity + +cdef class SurfaceReactor(ReactionSystem): + """ + A reaction system consisting of a heterogeneous, isothermal, constant volume batch + reactor. + """ + + cdef public ScalarQuantity T + cdef public ScalarQuantity initialP + cdef public double V + cdef public bint constantVolume + + cdef public list Trange + cdef public list Prange + cdef public int nSims + cdef public dict sensConditions + + cdef public dict initialGasMoleFractions + cdef public dict initialSurfaceCoverages + cdef public ScalarQuantity surfaceVolumeRatio + cdef public ScalarQuantity surfaceSiteDensity + cdef public numpy.ndarray reactionsOnSurface # (catalyst surface, not core/edge surface) + cdef public numpy.ndarray speciesOnSurface # (catalyst surface, not core/edge surface) + + def __init__(self, + T, + initialP, + initialGasMoleFractions, + initialSurfaceCoverages, + surfaceVolumeRatio, + surfaceSiteDensity, + nSims=None, + termination=None, + sensitiveSpecies=None, + sensitivityThreshold=1e-3, + sensConditions=None, + ): + ReactionSystem.__init__(self, + termination, + sensitiveSpecies, + sensitivityThreshold) + + if isinstance(T,list): + self.Trange = [Quantity(t) for t in T] + else: + self.T = Quantity(T) + if isinstance(initialP,list): + raise NotImplementedError("Can't do ranges of initial pressures for surface reactors yet") + else: + self.initialP = Quantity(initialP) + self.initialGasMoleFractions = initialGasMoleFractions + self.initialSurfaceCoverages = initialSurfaceCoverages + self.surfaceVolumeRatio = Quantity(surfaceVolumeRatio) + self.surfaceSiteDensity = Quantity(surfaceSiteDensity) + self.V = 0 # will be set from ideal gas law in initializeModel + self.constantVolume = True + self.sensConditions = sensConditions + self.nSims = nSims + + def convertInitialKeysToSpeciesObjects(self, speciesDict): + """ + Convert the initialGasMoleFractions and initialSurfaceCoverages dictionaries + from species names into species objects, + using the given dictionary of species. + """ + initialGasMoleFractions = {} + for label, moleFrac in self.initialGasMoleFractions.iteritems(): + initialGasMoleFractions[speciesDict[label]] = moleFrac + self.initialGasMoleFractions = initialGasMoleFractions + initialSurfaceCoverages = {} + for label, surfaceCoverage in self.initialSurfaceCoverages.iteritems(): + initialSurfaceCoverages[speciesDict[label]] = surfaceCoverage + self.initialSurfaceCoverages = initialSurfaceCoverages + + cpdef initializeModel(self, + list coreSpecies, + list coreReactions, + list edgeSpecies, + list edgeReactions, + list surfaceSpecies=[], + list surfaceReactions=[], + list pdepNetworks=None, + atol=1e-16, + rtol=1e-8, + sensitivity=False, + sens_atol=1e-6, + sens_rtol=1e-4, + filterReactions=False, + dict conditions=None, + ): + """ + Initialize a simulation of the simple reactor using the provided kinetic + model. + """ + + # First call the base class version of the method + # This initializes the attributes declared in the base class + ReactionSystem.initializeModel(self, + coreSpecies=coreSpecies, + coreReactions=coreReactions, + edgeSpecies=edgeSpecies, + edgeReactions=edgeReactions, + surfaceSpecies=surfaceSpecies, + surfaceReactions=surfaceReactions, + pdepNetworks=pdepNetworks, + atol=atol, + rtol=rtol, + sensitivity=sensitivity, + sens_atol=sens_atol, + sens_rtol=sens_rtol, + filterReactions=filterReactions, + conditions=conditions, + ) + cdef numpy.ndarray[numpy.int_t, ndim=1] speciesOnSurface, reactionsOnSurface + cdef int index + #: 1 if it's on a surface, 0 if it's in the gas phase + reactionsOnSurface = numpy.zeros((self.numCoreReactions + self.numEdgeReactions), numpy.int) + speciesOnSurface = numpy.zeros((self.numCoreSpecies), numpy.int) + for spec, index in self.speciesIndex.iteritems(): + if index >= self.numCoreSpecies: + continue + if spec.containsSurfaceSite(): + speciesOnSurface[index] = 1 + for rxn, index in self.reactionIndex.iteritems(): + if rxn.isSurfaceReaction(): + reactionsOnSurface[index] = 1 + self.speciesOnSurface = speciesOnSurface + self.reactionsOnSurface = reactionsOnSurface + + # Set initial conditions + self.set_initial_conditions() + + # Compute reaction thresholds if reaction filtering is turned on + if filterReactions: + ReactionSystem.set_initial_reaction_thresholds(self) + + # Generate forward and reverse rate coefficients k(T,P) + self.generate_rate_coefficients(coreReactions, edgeReactions) + + ReactionSystem.compute_network_variables(self, pdepNetworks) + + ReactionSystem.set_initial_derivative(self) + + # Initialize the model + ReactionSystem.initialize_solver(self) + + def generate_rate_coefficients(self, coreReactions, edgeReactions): + """ + Populates the kf, kb and equilibriumConstants + arrays with the values computed at the temperature and (effective) pressure of the + reaction system. + """ + + cdef double P, surfaceVolumeRatioSI + + surfaceVolumeRatioSI = self.surfaceVolumeRatio.value_si + # ToDo: Pressure should come from ideal gas law? + P = self.initialP.value_si + + warned = False + for rxn in itertools.chain(coreReactions, edgeReactions): + j = self.reactionIndex[rxn] + + # ToDo: getRateCoefficient should also depend on surface coverages vector + + + if rxn.isSurfaceReaction(): + """ + Be careful! From here on kf and kb will now be in Volume units, + even for surface reactions (which you may expect to be in Area units). + This is to avoid repeatedly multiplying a bunch of things inside every + loop of the ODE solver. + """ + self.kf[j] = (surfaceVolumeRatioSI * + rxn.getSurfaceRateCoefficient(self.T.value_si, + self.surfaceSiteDensity.value_si + )) + else: + if not warned and rxn.kinetics.isPressureDependent(): + logging.warning("Pressure may be varying, but using initial pressure to evalute k(T,P) expressions!") + warned = True + self.kf[j] = rxn.getRateCoefficient(self.T.value_si, P) + if rxn.reversible: + # ToDo: getEquilibriumConstant should be coverage dependent + self.Keq[j] = rxn.getEquilibriumConstant(self.T.value_si) + self.kb[j] = self.kf[j] / self.Keq[j] + + def log_initial_conditions(self, number=None): + """ + Log to the console some information about this reaction system. + + Should correspond to the calculations done in set_initial_conditions. + """ + logging.info("\nSurface reaction system {}".format(number if number is not None else "")) + logging.info("Gas phase mole fractions:") + totalGasMoles = 0 + for spec, moleFrac in self.initialGasMoleFractions.iteritems(): + logging.info(" {0:20s} {1:.5g}".format(spec, moleFrac)) + totalGasMoles += moleFrac + logging.info("Total gas phase: {:.3g} moles".format(totalGasMoles)) + logging.info("Pressure: {:.3g} Pa".format(self.initialP.value_si)) + logging.info("Temperature: {} K".format(self.T.value_si)) + V = constants.R * self.T.value_si * totalGasMoles / self.initialP.value_si + logging.info("Reactor volume: {:.3g} m3".format(V)) + surfaceVolumeRatio_si = self.surfaceVolumeRatio.value_si # 1/m + logging.info("Surface/volume ratio: {:.3g} m2/m3".format(surfaceVolumeRatio_si)) + logging.info("Surface site density: {:.3g} mol/m2".format(self.surfaceSiteDensity.value_si)) + totalSurfaceSites = V * surfaceVolumeRatio_si * self.surfaceSiteDensity.value_si # total surface sites in reactor + logging.info("Surface sites in reactor: {:.3g} moles".format(totalSurfaceSites)) + logging.info("Initial surface coverages (and amounts):") + for spec, coverage in self.initialSurfaceCoverages.iteritems(): + logging.info(" {:18s} {:.5g} = {:.5g} moles".format(spec, coverage, totalSurfaceSites*coverage )) + + + def set_initial_conditions(self): + """ + Sets the initial conditions of the rate equations that represent the + current reactor model. + + The volume is set to the value in m3 required to contain + one mole total of gas phase core species at start. + + The total surface sites are calculated from surfaceVolumeRatio and surfaceSiteDensity + allowing initialSurfaceCoverages to determine the number of moles of surface species. + The number of moles of gas phase species is taken from initialGasMoleFractions. + + The coreSpeciesConcentrations array is then determined, in mol/m3 for gas phase + and mol/m2 for surface species. + + The initial number of moles of a species j in the reactor is computed and stored in the + y0 instance attribute. + + """ + ### + ### WARNING -- When updating this method, please be sure + ### to also update the log_initial_conditions above + ### which unfortunately is maintained separately. + ### + cdef double V, P, surfaceVolumeRatio_si + + ReactionSystem.set_initial_conditions(self) + # self.y0 tracks number of moles of each core species + + # add only the gas phase species first + self.y0 *= 0. + for spec, moleFrac in self.initialGasMoleFractions.iteritems(): + i = self.get_species_index(spec) + self.y0[i] = moleFrac # moles in reactor + + # Use ideal gas law to compute reactor volume + V = constants.R * self.T.value_si * numpy.sum(self.y0[:self.numCoreSpecies]) / self.initialP.value_si + self.V = V # volume in m^3 (assume reactor volume is gas phase volume, i.e catalyst takes no space) + + surfaceVolumeRatio_si = self.surfaceVolumeRatio.value_si # 1/m + totalSurfaceSites = V * surfaceVolumeRatio_si * self.surfaceSiteDensity.value_si # total surface sites in reactor + + for spec, coverage in self.initialSurfaceCoverages.iteritems(): + i = self.get_species_index(spec) + self.y0[i] = totalSurfaceSites * coverage # moles in reactor + + for j, isSurfaceSpecies in enumerate(self.speciesOnSurface): # should only go up to core species + if isSurfaceSpecies: + self.coreSpeciesConcentrations[j] = self.y0[j] / V / surfaceVolumeRatio_si # moles per m2 of surface + else: + self.coreSpeciesConcentrations[j] = self.y0[j] / V # moles per m3 of gas + + def compute_network_variables(self, pdepNetworks=None): + # ToDo: this should allow pressure to vary? + # for now, just call the base class version. + ReactionSystem.compute_network_variables(self, pdepNetworks) + + def get_threshold_rate_constants(self, modelSettings): + """ + Get the threshold rate constants for reaction filtering. + """ + raise NotImplementedError("filterReactions=True for SurfaceReactor") + # Set the maximum unimolecular rate to be kB*T/h + unimolecular_threshold_rate_constant = 2.08366122e10 * self.T.value_si + # Set the maximum bi/trimolecular rate by using the user-defined rate constant threshold + bimolecular_threshold_rate_constant = modelSettings.filterThreshold + # Maximum trimolecular rate constants are approximately three + # orders of magnitude smaller (accounting for the unit + # conversion from m^3/mol/s to m^6/mol^2/s) based on + # extending the Smoluchowski equation to three molecules + trimolecular_threshold_rate_constant = modelSettings.filterThreshold / 1e3 + return (unimolecular_threshold_rate_constant, + bimolecular_threshold_rate_constant, + trimolecular_threshold_rate_constant) + + @cython.boundscheck(False) + def residual(self, + double t, + numpy.ndarray[numpy.float64_t, ndim=1] N, + numpy.ndarray[numpy.float64_t, ndim=1] dNdt, + numpy.ndarray[numpy.float64_t, ndim=1] senpar = numpy.zeros(1, numpy.float64) + ): + + """ + Return the residual function for the governing DAE system for the + simple reaction system. + """ + cdef numpy.ndarray[numpy.int_t, ndim=2] ir, ip, inet + cdef numpy.ndarray[numpy.int_t, ndim=1] reactionsOnSurface, speciesOnSurface + cdef numpy.ndarray[numpy.float64_t, ndim=1] res, kf, kr, knet, delta, equilibriumConstants + cdef int numCoreSpecies, numCoreReactions, numEdgeSpecies, numEdgeReactions, numPdepNetworks + cdef int i, j, z, first, second, third + cdef double k, V, reactionRate, surfaceVolumeRatio_si + cdef numpy.ndarray[numpy.float64_t, ndim=1] coreSpeciesConcentrations, coreSpeciesRates, coreReactionRates, edgeSpeciesRates, edgeReactionRates, networkLeakRates + cdef numpy.ndarray[numpy.float64_t, ndim=1] C + cdef numpy.ndarray[numpy.float64_t, ndim=2] jacobian, dgdk + + ir = self.reactantIndices + ip = self.productIndices + equilibriumConstants = self.Keq + + kf = self.kf # are already 'per m3 of reactor' even for surface reactions + kr = self.kb # are already 'per m3 of reactor' even for surface reactions + + inet = self.networkIndices + knet = self.networkLeakCoefficients + + numCoreSpecies = len(self.coreSpeciesRates) + numCoreReactions = len(self.coreReactionRates) + numEdgeSpecies = len(self.edgeSpeciesRates) + numEdgeReactions = len(self.edgeReactionRates) + numPdepNetworks = len(self.networkLeakRates) + + + res = numpy.zeros(numCoreSpecies, numpy.float64) + + coreSpeciesConcentrations = numpy.zeros_like(self.coreSpeciesConcentrations) + coreSpeciesRates = numpy.zeros_like(self.coreSpeciesRates) + coreReactionRates = numpy.zeros_like(self.coreReactionRates) + edgeSpeciesRates = numpy.zeros_like(self.edgeSpeciesRates) + edgeReactionRates = numpy.zeros_like(self.edgeReactionRates) + networkLeakRates = numpy.zeros_like(self.networkLeakRates) + + reactionsOnSurface = self.reactionsOnSurface + speciesOnSurface = self.speciesOnSurface + surfaceVolumeRatio_si = self.surfaceVolumeRatio.value_si + + C = numpy.zeros_like(self.coreSpeciesConcentrations) + V = self.V # constant volume reactor + + for j in xrange(numCoreSpecies): + if speciesOnSurface[j]: + C[j] = (N[j] / V) / surfaceVolumeRatio_si + else: + C[j] = N[j] / V + #: surface species are in mol/m2, gas phase are in mol/m3 + coreSpeciesConcentrations[j] = C[j] + + for j in xrange(ir.shape[0]): + k = kf[j] + if ir[j,0] >= numCoreSpecies or ir[j,1] >= numCoreSpecies or ir[j,2] >= numCoreSpecies: + reactionRate = 0.0 + elif ir[j,1] == -1: # only one reactant + reactionRate = k * C[ir[j,0]] + elif ir[j,2] == -1: # only two reactants + reactionRate = k * C[ir[j,0]] * C[ir[j,1]] + else: # three reactants!! (really?) + reactionRate = k * C[ir[j,0]] * C[ir[j,1]] * C[ir[j,2]] + k = kr[j] + if ip[j,0] >= numCoreSpecies or ip[j,1] >= numCoreSpecies or ip[j,2] >= numCoreSpecies: + pass + elif ip[j,1] == -1: # only one reactant + reactionRate -= k * C[ip[j,0]] + elif ip[j,2] == -1: # only two reactants + reactionRate -= k * C[ip[j,0]] * C[ip[j,1]] + else: # three reactants!! (really?) + reactionRate -= k * C[ip[j,0]] * C[ip[j,1]] * C[ip[j,2]] + + "reactionRate is now in mol/m3/s" + # Set the reaction and species rates + if j < numCoreReactions: + # The reaction is a core reaction + coreReactionRates[j] = reactionRate + + # Add/subtract the total reaction rate from each species rate + # Since it's a core reaction we know that all of its reactants + # and products are core species + first = ir[j,0] + coreSpeciesRates[first] -= reactionRate + second = ir[j,1] + if second != -1: + coreSpeciesRates[second] -= reactionRate + third = ir[j,2] + if third != -1: + coreSpeciesRates[third] -= reactionRate + first = ip[j,0] + coreSpeciesRates[first] += reactionRate + second = ip[j,1] + if second != -1: + coreSpeciesRates[second] += reactionRate + third = ip[j,2] + if third != -1: + coreSpeciesRates[third] += reactionRate + + else: + # The reaction is an edge reaction + edgeReactionRates[j-numCoreReactions] = reactionRate + + # Add/substract the total reaction rate from each species rate + # Since it's an edge reaction its reactants and products could + # be either core or edge species + # We're only interested in the edge species + first = ir[j,0] + if first >= numCoreSpecies: edgeSpeciesRates[first-numCoreSpecies] -= reactionRate + second = ir[j,1] + if second != -1: + if second >= numCoreSpecies: edgeSpeciesRates[second-numCoreSpecies] -= reactionRate + third = ir[j,2] + if third != -1: + if third >= numCoreSpecies: edgeSpeciesRates[third-numCoreSpecies] -= reactionRate + first = ip[j,0] + if first >= numCoreSpecies: edgeSpeciesRates[first-numCoreSpecies] += reactionRate + second = ip[j,1] + if second != -1: + if second >= numCoreSpecies: edgeSpeciesRates[second-numCoreSpecies] += reactionRate + third = ip[j,2] + if third != -1: + if third >= numCoreSpecies: edgeSpeciesRates[third-numCoreSpecies] += reactionRate + + for j in xrange(inet.shape[0]): + k = knet[j] + if inet[j,1] == -1: # only one reactant + reactionRate = k * C[inet[j,0]] + elif inet[j,2] == -1: # only two reactants + reactionRate = k * C[inet[j,0]] * C[inet[j,1]] + else: # three reactants!! (really?) + reactionRate = k * C[inet[j,0]] * C[inet[j,1]] * C[inet[j,2]] + networkLeakRates[j] = reactionRate + + self.coreSpeciesConcentrations = coreSpeciesConcentrations + self.coreSpeciesRates = coreSpeciesRates + self.coreReactionRates = coreReactionRates + self.edgeSpeciesRates = edgeSpeciesRates + self.edgeReactionRates = edgeReactionRates + self.networkLeakRates = networkLeakRates + + res = coreSpeciesRates * V + # mol/s + + if self.sensitivity and False: + delta = numpy.zeros(len(N), numpy.float64) + delta[:numCoreSpecies] = res + if self.jacobianMatrix is None: + jacobian = self.jacobian(t,N,dNdt,0,senpar) + else: + jacobian = self.jacobianMatrix + dgdk = ReactionSystem.computeRateDerivative(self) + for j in xrange(numCoreReactions+numCoreSpecies): + for i in xrange(numCoreSpecies): + for z in xrange(numCoreSpecies): + delta[(j+1)*numCoreSpecies + i] += jacobian[i,z]*N[(j+1)*numCoreSpecies + z] + delta[(j+1)*numCoreSpecies + i] += dgdk[i,j] + else: + delta = res + delta = delta - dNdt + + # Return DELTA, IRES. IRES is set to 1 in order to tell DASPK to evaluate the sensitivity residuals + return delta, 1 \ No newline at end of file diff --git a/rmgpy/solver/surfaceTest.py b/rmgpy/solver/surfaceTest.py new file mode 100644 index 0000000000..3a52940d50 --- /dev/null +++ b/rmgpy/solver/surfaceTest.py @@ -0,0 +1,276 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +import unittest +import numpy + +import rmgpy.quantity + +from rmgpy.molecule import Molecule +from rmgpy.species import Species +from rmgpy.reaction import Reaction +from rmgpy.kinetics import SurfaceArrhenius, StickingCoefficient +from rmgpy.thermo import ThermoData, NASA, NASAPolynomial +from rmgpy.solver.surface import SurfaceReactor +from rmgpy.solver.base import TerminationTime, TerminationConversion +import rmgpy.constants as constants + +################################################################################ + + +class SurfaceReactorCheck(unittest.TestCase): + def testSolveH2(self): + """ + Test the surface batch reactor with a dissociative adsorption of H2 + + Here we choose a kinetic model consisting of the dissociative adsorption reaction + H2 + 2X <=> 2 HX + We use a SurfaceArrhenius for the rate expression. + """ + H2 = Species( + molecule=[Molecule().fromSMILES("[H][H]")], + thermo=ThermoData(Tdata=([300, 400, 500, 600, 800, 1000, 1500], + "K"), + Cpdata=([6.955, 6.955, 6.956, 6.961, 7.003, + 7.103, 7.502], "cal/(mol*K)"), + H298=(0, "kcal/mol"), + S298=(31.129 , "cal/(mol*K)"))) + X = Species( + molecule=[Molecule().fromAdjacencyList("1 X u0 p0")], + thermo=ThermoData(Tdata=([300, 400, 500, 600, 800, 1000, 1500], + "K"), + Cpdata=([0., 0., 0., 0., 0., 0., 0.], "cal/(mol*K)"), + H298=(0.0, "kcal/mol"), + S298=(0.0, "cal/(mol*K)"))) + HX = Species( + molecule=[Molecule().fromAdjacencyList("1 H u0 p0 {2,S} \n 2 X u0 p0 {1,S}")], + thermo=ThermoData(Tdata=([300, 400, 500, 600, 800, 1000, 1500], + "K"), + Cpdata=([1.50, 2.58, 3.40, 4.00, 4.73, 5.13, 5.57], "cal/(mol*K)"), + H298=(-11.26, "kcal/mol"), + S298=(0.44, "cal/(mol*K)"))) + + rxn1 = Reaction(reactants=[H2, X, X], + products=[HX, HX], + kinetics=SurfaceArrhenius(A=(9.05e18, 'cm^5/(mol^2*s)'), + n=0.5, + Ea=(5.0, 'kJ/mol'), + T0=(1.0, 'K'))) + + coreSpecies = [H2, X, HX] + edgeSpecies = [] + coreReactions = [rxn1] + edgeReactions = [] + + T = 1000 + initialP = 1.0e5 + rxnSystem = SurfaceReactor( + T, initialP, + nSims=1, + initialGasMoleFractions={H2: 1.0}, + initialSurfaceCoverages={X: 1.0}, + surfaceVolumeRatio=(1e1, 'm^-1'), + surfaceSiteDensity=(2.72e-9, 'mol/cm^2'), + termination=[]) + + rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions) + + tlist = numpy.logspace(-13, -5, 81, dtype=numpy.float64) + + # Integrate to get the solution at each time point + t = [] + y = [] + reactionRates = [] + speciesRates = [] + for t1 in tlist: + rxnSystem.advance(t1) + t.append(rxnSystem.t) + # You must make a copy of y because it is overwritten by DASSL at + # each call to advance() + y.append(rxnSystem.y.copy()) + reactionRates.append(rxnSystem.coreReactionRates.copy()) + speciesRates.append(rxnSystem.coreSpeciesRates.copy()) + + # Convert the solution vectors to numpy arrays + t = numpy.array(t, numpy.float64) + y = numpy.array(y, numpy.float64) + reactionRates = numpy.array(reactionRates, numpy.float64) + speciesRates = numpy.array(speciesRates, numpy.float64) + V = constants.R * rxnSystem.T.value_si * numpy.sum(y) / rxnSystem.initialP.value_si + + # Check that we're computing the species fluxes correctly + for i in range(t.shape[0]): + self.assertAlmostEqual(reactionRates[i, 0], -1.0 * speciesRates[i, 0], + delta=1e-6 * reactionRates[i, 0]) + self.assertAlmostEqual(reactionRates[i, 0], -0.5 * speciesRates[i, 1], + delta=1e-6 * reactionRates[i, 0]) + self.assertAlmostEqual(reactionRates[i, 0], 0.5 * speciesRates[i, 2], + delta=1e-6 * reactionRates[i, 0]) + + # Check that we've reached equilibrium + self.assertAlmostEqual(reactionRates[-1, 0], 0.0, delta=1e-2) + + # Visualize the simulation results + import pylab + fig = pylab.figure(figsize=(6, 6)) + pylab.subplot(2, 1, 1) + pylab.semilogx(t, y[:, 2]) + pylab.ylabel('Concentration (mol/m$^\\mathdefault{3 or 2}$)') + pylab.legend(['HX'], loc=4) + pylab.subplot(2, 1, 2) + pylab.semilogx(t, speciesRates) + pylab.legend(['H2', 'X', 'HX'], loc=4) + pylab.xlabel('Time (s)') + pylab.ylabel('Rate (mol/m$^\\mathdefault{3 or 2}$*s)') + #fig.subplots_adjust(left=0.21, bottom=0.10, right=0.95, top=0.95, wspace=0.20, hspace=0.35) + pylab.tight_layout() + #pylab.show() + pylab.savefig('surfaceTestH2.pdf') + + return + + + def testSolveCH3(self): + """ + Test the surface batch reactor with a nondissociative adsorption of CH3 + + Here we choose a kinetic model consisting of the adsorption reaction + CH3 + X <=> CH3X + We use a sticking coefficient for the rate expression. + """ + + CH3 = Species( + molecule=[Molecule().fromSMILES("[CH3]")], + thermo=NASA(polynomials=[NASAPolynomial(coeffs=[3.91547, 0.00184155, 3.48741e-06, -3.32746e-09, 8.49953e-13, 16285.6, 0.351743], Tmin=(100, 'K'), Tmax=(1337.63, 'K')), + NASAPolynomial(coeffs=[3.54146, 0.00476786, -1.82148e-06, 3.28876e-10, -2.22545e-14, 16224, 1.66032], Tmin=(1337.63, 'K'), Tmax=(5000, 'K'))], + Tmin=(100, 'K'), Tmax=(5000, 'K'), E0=(135.382, 'kJ/mol'), + comment="""Thermo library: primaryThermoLibrary + radical(CH3)""" + ), + molecularWeight=(15.0345, 'amu'), + ) + + X = Species( + molecule=[Molecule().fromAdjacencyList("1 X u0 p0")], + thermo=NASA(polynomials=[NASAPolynomial(coeffs=[0, 0, 0, 0, 0, 0, 0], Tmin=(298, 'K'), Tmax=(1000, 'K')), + NASAPolynomial(coeffs=[0, 0, 0, 0, 0, 0, 0], Tmin=(1000, 'K'), Tmax=(2000, 'K'))], + Tmin=(298, 'K'), Tmax=(2000, 'K'), E0=(-6.19426, 'kJ/mol'), + comment="""Thermo library: surfaceThermo""") + ) + + CH3X = Species( + molecule=[Molecule().fromAdjacencyList("1 H u0 p0 {2,S} \n 2 X u0 p0 {1,S}")], + thermo=NASA(polynomials=[NASAPolynomial(coeffs=[-0.552219, 0.026442, -3.55617e-05, 2.60044e-08, -7.52707e-12, -4433.47, 0.692144], Tmin=(298, 'K'), Tmax=(1000, 'K')), + NASAPolynomial(coeffs=[3.62557, 0.00739512, -2.43797e-06, 1.86159e-10, 3.6485e-14, -5187.22, -18.9668], Tmin=(1000, 'K'), Tmax=(2000, 'K'))], + Tmin=(298, 'K'), Tmax=(2000, 'K'), E0=(-39.1285, 'kJ/mol'), + comment="""Thermo library: surfaceThermo""") + ) + + rxn1 = Reaction(reactants=[CH3, X], + products=[CH3X], + kinetics=StickingCoefficient(A=0.1, n=0, Ea=(0, 'kcal/mol'), + T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(3000, 'K'), + comment="""Exact match found for rate rule (Adsorbate;VacantSite)""" + ) +# kinetics=SurfaceArrhenius(A=(2.7e10, 'cm^3/(mol*s)'), +# n=0.5, +# Ea=(5.0, 'kJ/mol'), +# T0=(1.0, 'K')) + ) + coreSpecies = [CH3, X, CH3X] + edgeSpecies = [] + coreReactions = [rxn1] + edgeReactions = [] + + T = 800. + initialP = 1.0e5 + rxnSystem = SurfaceReactor( + T, initialP, + nSims=1, + initialGasMoleFractions={CH3: 1.0}, + initialSurfaceCoverages={X: 1.0}, + surfaceVolumeRatio=(1., 'm^-1'), + surfaceSiteDensity=(2.72e-9, 'mol/cm^2'), + termination=[]) + # in chemkin, the sites are mostly occupied in about 1e-8 seconds. + + rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions) + + tlist = numpy.logspace(-13, -5, 81, dtype=numpy.float64) + + print "Surface site density:", rxnSystem.surfaceSiteDensity.value_si + + print "rxn1 rate coefficient", rxn1.getSurfaceRateCoefficient(rxnSystem.T.value_si, + rxnSystem.surfaceSiteDensity.value_si + ) + + # Integrate to get the solution at each time point + t = [] + y = [] + reactionRates = [] + speciesRates = [] + t.append(rxnSystem.t) + # You must make a copy of y because it is overwritten by DASSL at + # each call to advance() + y.append(rxnSystem.y.copy()) + reactionRates.append(rxnSystem.coreReactionRates.copy()) + speciesRates.append(rxnSystem.coreSpeciesRates.copy()) + print "time: ", t + print "moles:", y + print "reaction rates:", reactionRates + print "species rates:", speciesRates + for t1 in tlist: + rxnSystem.advance(t1) + t.append(rxnSystem.t) + # You must make a copy of y because it is overwritten by DASSL at + # each call to advance() + y.append(rxnSystem.y.copy()) + reactionRates.append(rxnSystem.coreReactionRates.copy()) + speciesRates.append(rxnSystem.coreSpeciesRates.copy()) + + # Convert the solution vectors to numpy arrays + t = numpy.array(t, numpy.float64) + y = numpy.array(y, numpy.float64) + reactionRates = numpy.array(reactionRates, numpy.float64) + speciesRates = numpy.array(speciesRates, numpy.float64) + V = constants.R * rxnSystem.T.value_si * numpy.sum(y) / rxnSystem.initialP.value_si + + # Check that we're computing the species fluxes correctly + for i in range(t.shape[0]): + self.assertAlmostEqual(reactionRates[i, 0], -speciesRates[i, 0], + delta=1e-6 * reactionRates[i, 0]) + self.assertAlmostEqual(reactionRates[i, 0], -speciesRates[i, 1], + delta=1e-6 * reactionRates[i, 0]) + self.assertAlmostEqual(reactionRates[i, 0], speciesRates[i, 2], + delta=1e-6 * reactionRates[i, 0]) + + # Check that we've reached equilibrium by the end + self.assertAlmostEqual(reactionRates[-1, 0], 0.0, delta=1e-2) + diff --git a/rmgpy/species.pxd b/rmgpy/species.pxd index 377bc0a56c..5611ee4d72 100644 --- a/rmgpy/species.pxd +++ b/rmgpy/species.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -53,12 +53,15 @@ cdef class Species: cdef public bint isSolvent cdef public int creationIteration cdef public bint explicitlyAllowed + cdef str _fingerprint + cdef str _inchi + cdef str _smiles cpdef generate_resonance_structures(self, bint keep_isomorphic=?, bint filter_structures=?) - cpdef bint isIsomorphic(self, other, bint generate_res=?) except -2 + cpdef bint isIsomorphic(self, other, bint generateInitialMap=?, bint strict=?) except -2 - cpdef bint isIdentical(self, other) except -2 + cpdef bint isIdentical(self, other, bint strict=?) except -2 cpdef bint is_structure_in_list(self, list species_list) except -2 @@ -66,6 +69,10 @@ cdef class Species: cpdef fromSMILES(self, smiles) cpdef toAdjacencyList(self) + + cpdef bint containsSurfaceSite(self) except -2 + + cpdef bint isSurfaceSite(self) except -2 cpdef bint hasStatMech(self) except -2 @@ -92,6 +99,8 @@ cdef class Species: cpdef bint has_reactive_molecule(self) except -1 cpdef Species copy(self, bint deep=?) + + cpdef set_structure(self, str structure) ################################################################################ diff --git a/rmgpy/species.py b/rmgpy/species.py index 7db5212623..15b9d51675 100644 --- a/rmgpy/species.py +++ b/rmgpy/species.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -81,16 +81,16 @@ class Species(object): always considered regardless of this variable `props` A generic 'properties' dictionary to store user-defined flags `aug_inchi` Unique augmented inchi - `isSolvent` Boolean describing whether this species is the solvent + `symmetryNumber` Estimated symmetry number of the species, using the resonance hybrid `creationIteration` Iteration which the species is created within the reaction mechanism generation algorithm + `explicitlyAllowed` Flag to exempt species from forbidden structure checks ======================= ==================================================== """ - def __init__(self, index=-1, label='', thermo=None, conformer=None, - molecule=None, transportData=None, molecularWeight=None, - energyTransferModel=None, reactive=True, props=None, aug_inchi=None, - symmetryNumber = -1, creationIteration = 0, explicitlyAllowed=False): + def __init__(self, index=-1, label='', thermo=None, conformer=None, molecule=None, transportData=None, + molecularWeight=None, energyTransferModel=None, reactive=True, props=None, SMILES='', InChI='', + aug_inchi=None, symmetryNumber = -1, creationIteration = 0, explicitlyAllowed=False): self.index = index self.label = label self.thermo = thermo @@ -106,14 +106,25 @@ def __init__(self, index=-1, label='', thermo=None, conformer=None, self.isSolvent = False self.creationIteration = creationIteration self.explicitlyAllowed = explicitlyAllowed + self._fingerprint = None + self._inchi = None + self._smiles = None + + if InChI and SMILES: + logging.warning('Both InChI and SMILES provided for Species instantiation, using InChI and ignoring SMILES.') + if InChI: + self.molecule = [Molecule(InChI=InChI)] + self._inchi = InChI + elif SMILES: + self.molecule = [Molecule(SMILES=SMILES)] + self._smiles = SMILES + # Check multiplicity of each molecule is the same if molecule is not None and len(molecule)>1: mult = molecule[0].multiplicity for m in molecule[1:]: if mult != m.multiplicity: raise SpeciesError('Multiplicities of molecules in species {species} do not match.'.format(species=label)) - - def __repr__(self): """ @@ -154,6 +165,42 @@ def __reduce__(self): """ return (Species, (self.index, self.label, self.thermo, self.conformer, self.molecule, self.transportData, self.molecularWeight, self.energyTransferModel, self.reactive, self.props)) + @property + def fingerprint(self): + """Fingerprint of this species, taken from molecule attribute. Read-only.""" + if self._fingerprint is None: + if self.molecule: + self._fingerprint = self.molecule[0].fingerprint + return self._fingerprint + + @property + def InChI(self): + """InChI string representation of this species. Read-only.""" + if self._inchi is None: + if self.molecule: + self._inchi = self.molecule[0].InChI + return self._inchi + + @property + def SMILES(self): + """ + SMILES string representation of this species. Read-only. + + Note that SMILES representations for different resonance structures of the same species may be different. + """ + if self._smiles is None: + if self.molecule: + self._smiles = self.molecule[0].SMILES + return self._smiles + + @property + def multiplicity(self): + """Fingerprint of this species, taken from molecule attribute. Read-only.""" + if self.molecule: + return self.molecule[0].multiplicity + else: + return None + @property def molecularWeight(self): """The molecular weight of the species. (Note: value_si is in kg/molecule not kg/mol)""" @@ -172,59 +219,49 @@ def generate_resonance_structures(self, keep_isomorphic=True, filter_structures= `molecule` is already greater than one, it is assumed that all of the resonance structures have already been generated. """ - if len(self.molecule) == 1: + if len(self.molecule) == 1 or not self.molecule[0].atomIDValid(): if not self.molecule[0].atomIDValid(): self.molecule[0].assignAtomIDs() self.molecule = self.molecule[0].generate_resonance_structures(keep_isomorphic=keep_isomorphic, filter_structures=filter_structures) - def isIsomorphic(self, other, generate_res=False): + def isIsomorphic(self, other, generateInitialMap=False, strict=True): """ Return ``True`` if the species is isomorphic to `other`, which can be either a :class:`Molecule` object or a :class:`Species` object. - If generate_res is ``True`` and other is a :class:`Species` object, the resonance structures of other will - be generated and isomorphically compared against self. This is useful for situations where a - "non-representative" resonance structure of self is generated, and it should be identified as the same Species, - and be assigned a reactive=False flag. + + Args: + generateInitialMap (bool, optional): If ``True``, make initial map by matching labeled atoms + strict (bool, optional): If ``False``, perform isomorphism ignoring electrons. """ if isinstance(other, Molecule): for molecule in self.molecule: - if molecule.isIsomorphic(other): + if molecule.isIsomorphic(other, generateInitialMap=generateInitialMap, strict=strict): return True elif isinstance(other, Species): for molecule1 in self.molecule: for molecule2 in other.molecule: - if molecule1.isIsomorphic(molecule2): + if molecule1.isIsomorphic(molecule2, generateInitialMap=generateInitialMap, strict=strict): return True - if generate_res: - other_copy = other.copy(deep=True) - other_copy.generate_resonance_structures(keep_isomorphic=False) - for molecule1 in self.molecule: - for molecule2 in other_copy.molecule: - if molecule1.isIsomorphic(molecule2): - # If they are isomorphic and this was found only by generating resonance structures, append - # the structure in other to self.molecule as unreactive, since it is a non-representative - # resonance structure of it, and return `True`. - other_copy.molecule[0].reactive = False - self.molecule.append(other_copy.molecule[0]) - return True else: raise ValueError('Unexpected value "{0!r}" for other parameter; should be a Molecule or Species object.'.format(other)) return False - def isIdentical(self, other): + def isIdentical(self, other, strict=True): """ Return ``True`` if at least one molecule of the species is identical to `other`, which can be either a :class:`Molecule` object or a :class:`Species` object. + + If ``strict=False``, performs the check ignoring electrons and resonance structures. """ if isinstance(other, Molecule): for molecule in self.molecule: - if molecule.isIdentical(other): + if molecule.isIdentical(other, strict=strict): return True elif isinstance(other, Species): for molecule1 in self.molecule: for molecule2 in other.molecule: - if molecule1.isIdentical(molecule2): + if molecule1.isIdentical(molecule2, strict=strict): return True else: raise ValueError('Unexpected value "{0!r}" for other parameter;' @@ -328,7 +365,12 @@ def hasStatMech(self): Return ``True`` if the species has statistical mechanical parameters, or ``False`` otherwise. """ - return self.conformer is not None and (len(self.conformer.modes) > 0 or (len(self.molecule) > 0 and len(self.molecule[0].atoms) == 1)) + if (len(self.molecule) > 0 and len(self.molecule[0].atoms) == 1): + #atomic molecules have no modes, check only E0 + return self.conformer is not None and self.conformer.E0 is not None + else: + #polyatomic molecules should have modes and E0, so check both + return self.conformer is not None and len(self.conformer.modes) > 0 and self.conformer.E0 is not None def hasThermo(self): """ @@ -337,6 +379,16 @@ def hasThermo(self): """ return self.thermo is not None + def containsSurfaceSite(self): + """ + Return ``True`` if the species is adsorbed on a surface (or is itself a site), else ``False``. + """ + return self.molecule[0].containsSurfaceSite() + + def isSurfaceSite(self): + "Return ``True`` if the species is a vacant surface site." + return self.molecule[0].isSurfaceSite() + def getPartitionFunction(self, T): """ Return the partition function for the species at the specified @@ -630,9 +682,9 @@ def generateTransportData(self): try: transportDB = getDB('transport') if not transportDB: raise Exception - except Exception, e: + except Exception: logging.debug('Could not obtain the transport database. Not generating transport...') - raise e + raise #count = sum([1 for atom in self.molecule[0].vertices if atom.isNonHydrogen()]) self.transportData = transportDB.getTransportProperties(self)[0] @@ -660,9 +712,9 @@ def generateStatMech(self): try: statmechDB = getDB('statmech') if not statmechDB: raise Exception - except Exception, e: + except Exception: logging.debug('Could not obtain the stat. mech database. Not generating stat. mech...') - raise e + raise molecule = self.molecule[0] conformer = statmechDB.getStatmechData(molecule, self.getThermoData()) @@ -702,9 +754,27 @@ def generateEnergyTransferModel(self): alpha0 = (300*0.011962,"kJ/mol"), T0 = (300,"K"), n = 0.85, - ) + ) + + def set_structure(self, structure): + """ + Set self.molecule from `structure` which could be either a SMILES string or an adjacency list multi-line string + """ + if not self.molecule: + try: + self.molecule = [Molecule(SMILES=structure)] + except ValueError: + try: + self.molecule = [Molecule().fromAdjacencyList(structure)] + except ValueError: + logging.error("Cannot understand the given structure '{0}' of species {1}. Could not " + "interpret it as SMILES nor as adjacency list".format(structure, self.label)) + raise + self.generate_resonance_structures() + ################################################################################ + class TransitionState(): """ A chemical transition state, representing a first-order saddle point on a @@ -748,11 +818,14 @@ def __reduce__(self): """ return (TransitionState, (self.label, self.conformer, self.frequency, self.tunneling, self.degeneracy)) - def getFrequency(self): + @property + def frequency(self): + """The negative frequency of the first-order saddle point.""" return self._frequency - def setFrequency(self, value): + + @frequency.setter + def frequency(self, value): self._frequency = quantity.Frequency(value) - frequency = property(getFrequency, setFrequency, """The negative frequency of the first-order saddle point.""") def getPartitionFunction(self, T): """ diff --git a/rmgpy/speciesTest.py b/rmgpy/speciesTest.py index 4d7ce56bcb..4a10930921 100644 --- a/rmgpy/speciesTest.py +++ b/rmgpy/speciesTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -77,7 +77,23 @@ def setUp(self): molecularWeight=(28.03,'amu'), reactive=True, ) - + + self.species2 = Species().fromAdjacencyList( + """ + 1 C u0 p0 c0 {2,D} {6,S} {7,S} + 2 C u0 p0 c0 {1,D} {3,S} {8,S} + 3 C u0 p0 c0 {2,S} {4,D} {9,S} + 4 C u0 p0 c0 {3,D} {5,S} {10,S} + 5 C u0 p0 c0 {4,S} {6,D} {11,S} + 6 C u0 p0 c0 {1,S} {5,D} {12,S} + 7 H u0 p0 c0 {1,S} + 8 H u0 p0 c0 {2,S} + 9 H u0 p0 c0 {3,S} + 10 H u0 p0 c0 {4,S} + 11 H u0 p0 c0 {5,S} + 12 H u0 p0 c0 {6,S} + """) + def testPickle(self): """ Test that a Species object can be pickled and unpickled. @@ -226,15 +242,15 @@ def test_is_isomorphic_to_filtered_resonance_structure(self): 5 O u0 p3 c-1 {3,S}""") # check that the structures are not isomorphic if resonance structures are not generated: - self.assertFalse(spc1_correct.isIsomorphic(spc1_nonrepresentative, generate_res=False)) + self.assertFalse(spc1_correct.isIsomorphic(spc1_nonrepresentative, strict=True)) # check that the nonrepresentative structure is isomorphic by generating resonance structures: - self.assertTrue(spc1_correct.isIsomorphic(spc1_nonrepresentative, generate_res=True)) - self.assertTrue(spc2_correct.isIsomorphic(spc2_nonrepresentative, generate_res=True)) - self.assertTrue(spc3_correct.isIsomorphic(spc3_nonrepresentative, generate_res=True)) - self.assertTrue(spc4_correct.isIsomorphic(spc4_nonrepresentative, generate_res=True)) - self.assertTrue(spc5_correct.isIsomorphic(spc5_nonrepresentative, generate_res=True)) - self.assertTrue(spc6_correct.isIsomorphic(spc6_nonrepresentative, generate_res=True)) + self.assertTrue(spc1_correct.isIsomorphic(spc1_nonrepresentative, strict=False)) + self.assertTrue(spc2_correct.isIsomorphic(spc2_nonrepresentative, strict=False)) + self.assertTrue(spc3_correct.isIsomorphic(spc3_nonrepresentative, strict=False)) + self.assertTrue(spc4_correct.isIsomorphic(spc4_nonrepresentative, strict=False)) + self.assertTrue(spc5_correct.isIsomorphic(spc5_nonrepresentative, strict=False)) + self.assertTrue(spc6_correct.isIsomorphic(spc6_nonrepresentative, strict=False)) def testGetResonanceHybrid(self): """ @@ -322,6 +338,35 @@ def testGetTransportData(self): self.assertTrue(spc.getTransportData() is spc.transportData) + def test_fingerprint_property(self): + """Test that the fingerprint property works""" + self.assertEqual(self.species2.fingerprint, 'C6H6') + + def test_inchi_property(self): + """Test that the InChI property works""" + self.assertEqual(self.species2.InChI, 'InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H') + + def test_multiplicity_property(self): + """Test that the fingerprint property works""" + self.assertEqual(self.species2.multiplicity, 1) + + def test_smiles_property(self): + """Test that the InChI property works""" + self.assertEqual(self.species2.SMILES, 'C1=CC=CC=C1') + + def test_inchi_instantiation(self): + """Test that we can create a species using the InChI argument""" + test = Species(InChI='InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H') + + self.assertTrue(test.isIsomorphic(self.species2)) + + def test_smiles_instantiation(self): + """Test that we can create a species using the SMILES argument""" + test = Species(SMILES='C1=CC=CC=C1') + + self.assertTrue(test.isIsomorphic(self.species2)) + + ################################################################################ if __name__ == '__main__': diff --git a/rmgpy/statmech/__init__.py b/rmgpy/statmech/__init__.py index a55e612256..225097fa7c 100644 --- a/rmgpy/statmech/__init__.py +++ b/rmgpy/statmech/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/conformer.pxd b/rmgpy/statmech/conformer.pxd index e5c77d11fb..a3b13827f0 100644 --- a/rmgpy/statmech/conformer.pxd +++ b/rmgpy/statmech/conformer.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -27,11 +27,12 @@ cimport numpy +from rmgpy.rmgobject cimport RMGObject from rmgpy.quantity cimport ScalarQuantity, ArrayQuantity ################################################################################ -cdef class Conformer: +cdef class Conformer(RMGObject): cdef public ScalarQuantity _E0 cdef public list modes diff --git a/rmgpy/statmech/conformer.pyx b/rmgpy/statmech/conformer.pyx index b7ef457af1..02043b3659 100644 --- a/rmgpy/statmech/conformer.pyx +++ b/rmgpy/statmech/conformer.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -34,22 +34,21 @@ of freedom. """ import numpy +import logging import cython from libc.math cimport log, exp, sqrt cimport rmgpy.constants as constants import rmgpy.quantity as quantity - from rmgpy.statmech.translation cimport * from rmgpy.statmech.rotation cimport * from rmgpy.statmech.vibration cimport * from rmgpy.statmech.torsion cimport * -import logging from rmgpy.exceptions import StatmechError ################################################################################ -cdef class Conformer: +cdef class Conformer(RMGObject): """ A representation of an individual molecular conformation. The attributes are: @@ -339,13 +338,13 @@ cdef class Conformer: Finally, the reduced moment of inertia is evaluated from the moment of inertia of each top via the formula (I1*I2)/(I1+I2). - Option corresponds to 3 possible ways of calculating the internal reduced moment of inertia - as discussed in East and Radom [2] + ``option`` is an integer corresponding to one of three possible ways of calculating the internal reduced moment + of inertia, as discussed in East and Radom [2] +----------+---------------------------------------------------------------------------------------------------+ |option = 1|moments of inertia of each rotating group calculated about the axis containing the twisting bond | +----------+---------------------------------------------------------------------------------------------------+ - |option = 2|(unimplemented) each moment of inertia of each rotating group is calculated about an axis parallel | + |option = 2|each moment of inertia of each rotating group is calculated about an axis parallel | | |to the twisting bond and passing through its center of mass | +----------+---------------------------------------------------------------------------------------------------+ |option = 3|moments of inertia of each rotating group calculated about the axis passing through the | @@ -372,9 +371,11 @@ cdef class Conformer: # Check that exactly one pivot atom is in the specified top if pivots[0] not in top1 and pivots[1] not in top1: - raise ValueError('No pivot atom included in top; you must specify which pivot atom belongs with the specified top.') + raise ValueError('No pivot atom included in top; you must specify which pivot atom belongs with the' + ' specified top.') elif pivots[0] in top1 and pivots[1] in top1: - raise ValueError('Both pivot atoms included in top; you must specify only one pivot atom that belongs with the specified top.') + raise ValueError('Both pivot atoms included in top; you must specify only one pivot atom that belongs' + ' with the specified top.') # Enumerate atoms in other top top2 = [i+1 for i in range(Natoms) if i+1 not in top1] @@ -413,8 +414,9 @@ cdef class Conformer: # Determine moments of inertia of each top I1 = 0.0 for atom in top1: - r1 = coordinates[atom-1,:] - top1CenterOfMass #shift to the center of mass (goes through center of mass) - r1 -= numpy.dot(r1, axis) * axis #remove components parallel to the bond axis + # shift to the center of mass (goes through center of mass) + r1 = coordinates[atom-1,:] - top1CenterOfMass + r1 -= numpy.dot(r1, axis) * axis # remove components parallel to the bond axis I1 += mass[atom-1] * numpy.linalg.norm(r1)**2 I2 = 0.0 for atom in top2: @@ -443,9 +445,9 @@ cdef class Conformer: else: - raise ValueError("option {0} unimplemented or non-existant".format(option)) + raise ValueError('Option {0} is invalid. Should be either 1, 2, or 3.'.format(option)) - return I1*I2/(I1+I2) + return I1 * I2 / (I1 + I2) @cython.boundscheck(False) @cython.wraparound(False) diff --git a/rmgpy/statmech/conformerTest.py b/rmgpy/statmech/conformerTest.py index a63b3bdc42..97b546ce41 100644 --- a/rmgpy/statmech/conformerTest.py +++ b/rmgpy/statmech/conformerTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/mode.pxd b/rmgpy/statmech/mode.pxd index f2bdfc0ca2..bd889a6d4a 100644 --- a/rmgpy/statmech/mode.pxd +++ b/rmgpy/statmech/mode.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -27,7 +27,9 @@ cimport numpy -cdef class Mode: +from rmgpy.rmgobject cimport RMGObject + +cdef class Mode(RMGObject): cdef public bint quantum diff --git a/rmgpy/statmech/mode.pyx b/rmgpy/statmech/mode.pyx index 7cbdc5c304..8568d9db3b 100644 --- a/rmgpy/statmech/mode.pyx +++ b/rmgpy/statmech/mode.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -34,7 +34,7 @@ degrees of freedom. ################################################################################ -cdef class Mode: +cdef class Mode(RMGObject): """ A base class for representing molecular degrees of freedom. The attributes are: diff --git a/rmgpy/statmech/rotation.pxd b/rmgpy/statmech/rotation.pxd index 959dcedf97..e85dcdc38e 100644 --- a/rmgpy/statmech/rotation.pxd +++ b/rmgpy/statmech/rotation.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/rotation.pyx b/rmgpy/statmech/rotation.pyx index e65182c02b..4a096032b7 100644 --- a/rmgpy/statmech/rotation.pyx +++ b/rmgpy/statmech/rotation.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -125,6 +125,7 @@ cdef class LinearRotor(Rotation): self.rotationalConstant = rotationalConstant else: self.inertia = inertia + self.quantum = quantum def __repr__(self): """ @@ -296,6 +297,7 @@ cdef class NonlinearRotor(Rotation): self.rotationalConstant = rotationalConstant else: self.inertia = inertia + self.quantum = quantum def __repr__(self): """ @@ -473,6 +475,7 @@ cdef class KRotor(Rotation): self.rotationalConstant = rotationalConstant else: self.inertia = inertia + self.quantum = quantum def __repr__(self): """ @@ -645,6 +648,7 @@ cdef class SphericalTopRotor(Rotation): self.rotationalConstant = rotationalConstant else: self.inertia = inertia + self.quantum = quantum def __repr__(self): """ diff --git a/rmgpy/statmech/rotationTest.py b/rmgpy/statmech/rotationTest.py index 6f58194702..eb82f0638e 100644 --- a/rmgpy/statmech/rotationTest.py +++ b/rmgpy/statmech/rotationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodinger.pxd b/rmgpy/statmech/schrodinger.pxd index 3a1be1ab42..187e78ec7a 100644 --- a/rmgpy/statmech/schrodinger.pxd +++ b/rmgpy/statmech/schrodinger.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodinger.pyx b/rmgpy/statmech/schrodinger.pyx index 146e644f80..0d81f71688 100644 --- a/rmgpy/statmech/schrodinger.pyx +++ b/rmgpy/statmech/schrodinger.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/schrodingerTest.py b/rmgpy/statmech/schrodingerTest.py index 2c39569d34..64fdc594d3 100644 --- a/rmgpy/statmech/schrodingerTest.py +++ b/rmgpy/statmech/schrodingerTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/torsion.pxd b/rmgpy/statmech/torsion.pxd index 640972db81..16f56c1708 100644 --- a/rmgpy/statmech/torsion.pxd +++ b/rmgpy/statmech/torsion.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/torsion.pyx b/rmgpy/statmech/torsion.pyx index 866a32a224..adb61e2743 100644 --- a/rmgpy/statmech/torsion.pyx +++ b/rmgpy/statmech/torsion.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -112,7 +112,8 @@ cdef class HinderedRotor(Torsion): independently. """ - def __init__(self, inertia=None, symmetry=1, barrier=None, fourier=None, rotationalConstant=None, quantum=False, semiclassical=True): + def __init__(self, inertia=None, symmetry=1, barrier=None, fourier=None, rotationalConstant=None, quantum=False, + semiclassical=True, frequency=None): Torsion.__init__(self, symmetry, quantum) if inertia is not None and rotationalConstant is not None: raise ValueError('Only one of moment of inertia and rotational constant can be specified.') @@ -123,6 +124,8 @@ cdef class HinderedRotor(Torsion): self.barrier = barrier self.fourier = fourier self.semiclassical = False if quantum else semiclassical + self.quantum = quantum + self.frequency = frequency if frequency is not None else 0.0 def __repr__(self): """ diff --git a/rmgpy/statmech/torsionTest.py b/rmgpy/statmech/torsionTest.py index 4b09086d33..8d6315e8e3 100644 --- a/rmgpy/statmech/torsionTest.py +++ b/rmgpy/statmech/torsionTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translation.pxd b/rmgpy/statmech/translation.pxd index 6797f0c2dc..e8b90f6224 100644 --- a/rmgpy/statmech/translation.pxd +++ b/rmgpy/statmech/translation.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translation.pyx b/rmgpy/statmech/translation.pyx index 90564b0062..8ff8c59014 100644 --- a/rmgpy/statmech/translation.pyx +++ b/rmgpy/statmech/translation.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/translationTest.py b/rmgpy/statmech/translationTest.py index 3da45b38e1..28788b57bb 100644 --- a/rmgpy/statmech/translationTest.py +++ b/rmgpy/statmech/translationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/vibration.pxd b/rmgpy/statmech/vibration.pxd index 9aafb191f6..e01a92525d 100644 --- a/rmgpy/statmech/vibration.pxd +++ b/rmgpy/statmech/vibration.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statmech/vibration.pyx b/rmgpy/statmech/vibration.pyx index 139aeebfdf..912874a622 100644 --- a/rmgpy/statmech/vibration.pyx +++ b/rmgpy/statmech/vibration.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -87,6 +87,7 @@ cdef class HarmonicOscillator(Vibration): def __init__(self, frequencies=None, quantum=True): Vibration.__init__(self, quantum) self.frequencies = quantity.Frequency(frequencies) + self.quantum = quantum def __repr__(self): """ diff --git a/rmgpy/statmech/vibrationTest.py b/rmgpy/statmech/vibrationTest.py index fc33b286e5..ad34191491 100644 --- a/rmgpy/statmech/vibrationTest.py +++ b/rmgpy/statmech/vibrationTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/stats.py b/rmgpy/stats.py index ae4f5f0267..cdaba9d7c6 100644 --- a/rmgpy/stats.py +++ b/rmgpy/stats.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/statsTest.py b/rmgpy/statsTest.py index 72b61c4ebf..0777b34516 100644 --- a/rmgpy/statsTest.py +++ b/rmgpy/statsTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py new file mode 100644 index 0000000000..f78560b8ac --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/groups.py @@ -0,0 +1,105 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ketone", "hydroperoxide", "acid"], products=["criegee", "acid2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*7', 1, '*8'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*5', 1, '*7'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*8'], + ['FORM_BOND', '*4', 1, '*6'] +]) + +entry( + index = 1, + label = "ketone", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [C,H] u0 {1,S} +4 [C,H] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "hydroperoxide", + group = +""" +1 R u0 {2,S} +2 O u0 {1,S} {3,S} +3 *3 O u0 {2,S} {4,S} +4 *4 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "acid", + group = +""" +1 R u0 {2,S} +2 *5 C u0 {1,S} {3,D} {4,S} +3 *6 O u0 {2,D} +4 *7 O u0 {2,S} {5,S} +5 *8 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,D} {4,S} {8,S} +2 *2 O u0 {1,D} +4 C u0 {1,S} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {1,S} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "peracid", + group = +""" +1 R u0 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 O u0 {2,D} +4 O u0 {2,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 *4 H u0 {5,S} +""", + kinetics = None, +) + +tree( +""" +L1: ketone + L2: 6_membered_ring +L1: hydroperoxide + L2: peracid +L1: acid +""" +) + diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py new file mode 100644 index 0000000000..1c13551784 --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt new file mode 100644 index 0000000000..c83f3df4ee --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt @@ -0,0 +1,164 @@ +acetone +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +cyclohexanone +1 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 O u0 p2 c0 {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +peracetic_acid +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *3 O u0 p2 c0 {4,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *4 H u0 p0 c0 {5,S} + +methylhydroperoxide +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {3,S} + +acetic_acid1 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *6 O u0 p2 c0 {2,D} +4 *7 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *8 H u0 p0 c0 {4,S} + +acetic_acid2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *7 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} + +acetone_peracetic_criegee +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *2 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {13,S} +8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *8 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +cyclohexanone_peracetic_criegee +1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *3 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +7 *2 O u0 p2 c0 {6,S} {16,S} +8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u0 p0 c0 {9,S} {11,S} {21,S} {22,S} +11 C u0 p0 c0 {10,S} {12,S} {23,S} {24,S} +12 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 *8 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +acetone_methyl_criegee +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *2 O u0 p2 c0 {4,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *8 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +cyclohexanone_methyl_criegee +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +5 *2 O u0 p2 c0 {4,S} {14,S} +6 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 C u0 p0 c0 {8,S} {10,S} {21,S} {22,S} +10 C u0 p0 c0 {4,S} {9,S} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *8 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} diff --git a/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py new file mode 100644 index 0000000000..9dc414a637 --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone + peracetic_acid + acetic_acid1 <=> acetone_peracetic_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07543e-11, 'cm^6/(mol^2*s)'), n=5.47295, Ea=(-38.5379, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 2, + label = "cyclohexanone + peracetic_acid + acetic_acid1 <=> cyclohexanone_peracetic_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32822e-11, 'cm^6/(mol^2*s)'), n=5.49341, Ea=(-44.5298, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 3, + label = "acetone + methylhydroperoxide + acetic_acid1 <=> acetone_methyl_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6104e-09, 'cm^6/(mol^2*s)'), n=4.30497, Ea=(-30.1492, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 4, + label = "cyclohexanone + methylhydroperoxide + acetic_acid1 <=> cyclohexanone_methyl_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.58493e-09, 'cm^6/(mol^2*s)'), n=4.34471, Ea=(-35.857, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py new file mode 100644 index 0000000000..96d7bc160c --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/groups.py @@ -0,0 +1,180 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Dissociative/groups" +shortDesc = u"" +longDesc = u""" +Dissociative adsorption of a gas-phase species onto the surface. The single-bond in the gas-phase species is split; the resulting fragments each are singled bonded to the surface. + + *1-*2 *1 *2 + ----> | | +~*3~ + ~*4~ ~*3~~ + ~*4~~ + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) * (mol/m3) +so k should be in (m5/mol2/s). We will use sticking coefficients. +""" + +template(reactants=["Adsorbate", "VacantSite1", "VacantSite2"], products=["Adsorbed1", "Adsorbed2"], ownReverse=False) + +reverse = "Surface_Desorption_Associative" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'] +]) + +entry( + index = 1, + label = "Adsorbate", + group = +""" +1 *1 R u0 {2,S} +2 *2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label="VacantSite1", + group = +""" +1 *3 Xv u0 +""", + kinetics = None, +) + +entry( + index = 3, + label="VacantSite2", + group = +""" +1 *4 Xv u0 +""", + kinetics = None, +) + +tree( +""" +L1: Adsorbate + +L1: VacantSite1 + +L1: VacantSite2 +""" +) + + +forbidden( + label = "adjacentradical1", + group = +""" +1 *1 R u0 {2,[S,D,T]} +2 R u1 {1,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +The adsorbing atom should not be adjacent to a radical. +e.g. this is not allowed: + +CH2.-CH3 --> CH2.-CH2 + H + | | + X X X X +""", +) + +forbidden( + label = "adjacentradical2", + group = +""" +1 *2 R u0 {2,[S,D,T]} +2 R u1 {1,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Neither adsorbing atom should be adjacent to a radical +e.g. this is not allowed: + +CH2.-CH3 --> CH2.-CH2 + H + | | + X X X X +""", +) + + +forbidden( + label = "disigma1", + group = +""" +1 *1 R u0 {2,[S,D,T]} +2 R u0 {1,[S,D,T]} {3,[S,D,T]} +3 X u0 {2,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +The adsorbing atom should not be adjacent to an atom that is already adsorbed. +e.g. this is not allowed: + +H O=C-O <--> O=CH-O +| | | | +X X X X X X +""", +) + +forbidden( + label = "disigma2", + group = +""" +1 *2 R u0 {2,[S,D,T]} +2 R u0 {1,[S,D,T]} {3,[S,D,T]} +3 X u0 {2,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +The adsorbing atom should not be adjacent to an atom that is already adsorbed. +e.g. this is not allowed: + +H O=C-O <--> O=CH-O +| | | | +X X X X X X +""", +) + +forbidden( + label = "disigma3", + group = +""" +1 *1 R u0 {2,[S,D,T]} +2 R u0 {1,[S,D,T]} {3,[S,D,T]} +3 R u0 {2,[S,D,T]} {4,[S,D,T]} +4 X u0 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +The adsorbing atom should not be next-nearest neighbor to an atom that is already adsorbed. +""", +) + + +forbidden( + label = "disigma4", + group = +""" +1 *2 R u0 {2,[S,D,T]} +2 R u0 {1,[S,D,T]} {3,[S,D,T]} +3 R u0 {2,[S,D,T]} {4,[S,D,T]} +4 X u0 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +The adsorbing atom should not be next-nearest neighbor to an atom that is already adsorbed. +""", +) diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py new file mode 100644 index 0000000000..f2730d503f --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Dissociative/rules" +shortDesc = u"" +longDesc = u""" +Dissociative adsorption of a gas-phase species forming two adsorbates, each with a single bond to a surface site +""" +entry( + index = 1, + label = "Adsorbate;VacantSite1;VacantSite2", + kinetics = StickingCoefficientBEP( + A = 0.01, + n = 0, + alpha = 0, + E0 = (10, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u"""Made up""" +) + + + diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt new file mode 100644 index 0000000000..976d896fa7 --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt @@ -0,0 +1,17 @@ +Ni_3 +1 *3 X u0 p0 c0 + +Ni_4 +1 *4 X u0 p0 c0 + +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +HX_3 +1 *1 H u0 p0 {2,S} +2 *3 X u0 p0 {1,S} + +HX_4 +1 *2 H u0 p0 {2,S} +2 *4 X u0 p0 {1,S} \ No newline at end of file diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py new file mode 100644 index 0000000000..bc68ad3214 --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Adsorption_Dissociative/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +#entry( +# index = 1, +# label = "H2 + Ni_3 + Ni_4 <=> HX_3 + HX_4", +# degeneracy = 2, +# kinetics = StickingCoefficient( +# A = 3.2E-2, +# n = 0, +# Ea = (0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# ), +# rank = 3, +# shortDesc = u"""Deutschmann Ni""", +# longDesc = u""" +#"Surface Reaction Kinetics of Steam- and CO2-Reforming as well as Oxidation of Methane over Nickel-Based Catalysts" +#Delgado et al +#Catalysts, 2015, 5, 871-904 +#""" +#) + diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py new file mode 100644 index 0000000000..46c52478d0 --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -0,0 +1,59 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation_vdW/groups" +shortDesc = u"" +longDesc = u""" +Surface bond fission of one vdW species into two distinct adsorbates. Atom *3 is vdW, but we leave that out of the graph. + + *1--*2 *1 *2 + : ----> | | +~*3~ + ~*4~~ ~*3~ + ~*4~~ + + +The rate, which should be in mol/m2/s, +will be given by k * (mol/m2) * (mol/m2) +so k should be in (m2/mol/s) +""" + +template(reactants=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) + +reverse = "Surface_Association_vdW" + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*4'], + ['BREAK_BOND', '*1', 1, '*2'], +]) + +entry( + index = 1, + label = "Combined", + group = +""" +1 *1 R u0 {2,S} +2 *2 R u0 {1,S} +3 *3 X u0 +""", + kinetics = None, +) + +entry( + index = 2, + label="VacantSite", + group = +""" +1 *4 Xv u0 +""", + kinetics = None, +) + + +tree( +""" +L1: Combined + +L1: VacantSite +""" +) + diff --git a/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py new file mode 100644 index 0000000000..c45d4e9326 --- /dev/null +++ b/rmgpy/test_data/testing_database/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface_Dissociation/rules" +shortDesc = u"" +longDesc = u""" +""" +entry( + index = 1, + label = "Combined;VacantSite", + kinetics = SurfaceArrheniusBEP( + A = (1.0e17, 'm^2/(mol*s)'), + n = 0, + alpha = 0.84, + E0 = (44.25, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = u""" +"Arrhenius preexponential values for surface recombination...reactions +are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions" +from page 54 of "Silicon epitaxy" +Author: Danilo Crippa; Daniel L Rode; Maurizio Masi +Publisher: San Diego : Academic Press, 2001. +Series: Semiconductors and semimetals, v. 72. + +E0 and alpha are taken from: +"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373. +DOI 10.1007/s10562-010-0477-y +(actual value for E0 was 1.92 eV.) + """ +) + + + diff --git a/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py b/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py new file mode 100755 index 0000000000..df60255c13 --- /dev/null +++ b/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt.py @@ -0,0 +1,2113 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface Adsorption Corrections" +shortDesc = u"" +longDesc = u""" +Changes due to adsorbing on a surface. +Here, Pt(111) +Note: "-h" means "horizontal". +""" + +entry( + index = 1, + label = "R*", + group= +""" +1 R u0 +2 X u0 +""", + thermo=None, + shortDesc=u"""Anything adsorbed anyhow.""", + longDesc=u""" + R + x +*********** +This node should be empty, ensuring that one of the nodes below is used. +""", +) + +entry( + index = 1, + label = "R-*", + group = +""" +1 X u0 p0 c0 {2,S} +2 R u0 p0 c0 {1,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-3.01, -1.78, -0.96, -0.41, 0.23, 0.56, 0.91], 'cal/(mol*K)'), + H298=(-86.29, 'kcal/mol'), + S298=(-26.39, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | +*********** +""" +) + +entry( + index = 2, + label = "(R2)*", + group = +""" +1 X u0 p0 c0 +2 R u0 p0 c0 {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.13, 1.17, 1.19, 1.2, 1.21, 1.21, 1.22], 'cal/(mol*K)'), + H298=(-1.22, 'kcal/mol'), + S298=(-7.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-R + : +*********** +""" +) + +entry( + index = 3, + label = "(OR2)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.88, 1.49, 1.82, 2.02, 2.22, 2.33, 2.43], 'cal/(mol*K)'), + H298=(-4.85, 'kcal/mol'), + S298=(-22.53, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-R + : +*********** +""" +) + +entry( + index = 4, + label = "O-*R", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.34, 2.23, 2.7, 2.97, 3.25, 3.38, 3.5], 'cal/(mol*K)'), + H298=(-46.18, 'kcal/mol'), + S298=(-33.89, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from OH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + O + | +*********** +""" +) + +entry( + index = 5, + label = "(OROR)*", + group = +""" +1 X u0 p0 c0 +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.85, 2.13, 2.27, 2.35, 2.45, 2.51, 2.57], 'cal/(mol*K)'), + H298=(-6.72, 'kcal/mol'), + S298=(-26.31, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HO-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RO-OR + : +*********** +""" +) + +entry( + index = 6, + label = "O-*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.43, 3.46, 3.9, 4.05, 4.07, 4.0, 3.85], 'cal/(mol*K)'), + H298=(-8.59, 'kcal/mol'), + S298=(-40.49, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O--O + | | +*********** +""" +) + +entry( + index = 7, + label = "O-*OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.69, 3.13, 3.18, 3.12, 2.92, 2.76, 2.56], 'cal/(mol*K)'), + H298=(-17.47, 'kcal/mol'), + S298=(-31.56, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from OOH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + O + | +*********** +""" +) + +entry( + index = 8, + label = "O=*", + group = +""" +1 X u0 p0 c0 {2,D} +2 O u0 p2 c0 {1,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.39, 0.26, 0.58, 0.77, 0.96, 1.05, 1.14], 'cal/(mol*K)'), + H298=(-99.97, 'kcal/mol'), + S298=(-30.95, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O + || +*********** +""" +) + +entry( + index = 9, + label = "O-*NR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.33, 1.18, 1.65, 1.93, 2.2, 2.32, 2.41], 'cal/(mol*K)'), + H298=(-16.75, 'kcal/mol'), + S298=(-33.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O-NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + O + | +*********** +""" +) + +entry( + index = 10, + label = "O-*CR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.28, 0.58, 0.85, 1.08, 1.4, 1.61, 1.93], 'cal/(mol*K)'), + H298=(-32.28, 'kcal/mol'), + S298=(-34.6, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from O-CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + O + | +*********** +""" +) + +entry( + index = 11, + label = "(NR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.23, 2.36, 3.08, 3.56, 4.11, 4.4, 4.69], 'cal/(mol*K)'), + H298=(-16.11, 'kcal/mol'), + S298=(-32.0, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-R + : +*********** +""" +) + +entry( + index = 12, + label = "N-*R2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.05, 0.88, 2.07, 2.81, 3.6, 3.99, 4.4], 'cal/(mol*K)'), + H298=(-48.33, 'kcal/mol'), + S298=(-47.88, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | +*********** +""" +) + +entry( + index = 13, + label = "N=*R", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.14, -0.29, 0.86, 1.58, 2.37, 2.76, 3.18], 'cal/(mol*K)'), + H298=(-80.92, 'kcal/mol'), + S298=(-40.72, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. +*********** +""" +) + +entry( + index = 14, + label = "N#*", + group = +""" +1 X u0 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.14, -0.25, 0.24, 0.52, 0.81, 0.96, 1.1], 'cal/(mol*K)'), + H298=(-147.51, 'kcal/mol'), + S298=(-32.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + N + ||| +*********** +""" +) + +entry( + index = 15, + label = "(NR2OR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.44, 0.2, 0.73, 1.14, 1.69, 2.01, 2.35], 'cal/(mol*K)'), + H298=(-15.69, 'kcal/mol'), + S298=(-32.2, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2N-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-OR + : +*********** +""" +) + +entry( + index = 16, + label = "(NRO)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.27, 0.8, 1.4, 1.72, 1.98, 2.06, 2.17], 'cal/(mol*K)'), + H298=(-30.08, 'kcal/mol'), + S298=(-32.78, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN=O + : +*********** +""" +) + +entry( + index = 17, + label = "N-*ROR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.24, 3.32, 3.89, 4.22, 4.56, 4.73, 4.88], 'cal/(mol*K)'), + H298=(-32.32, 'kcal/mol'), + S298=(-45.51, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-OH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-N-OR + | +*********** +""" +) + +entry( + index = 18, + label = "N-*O", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.81, 2.7, 3.19, 3.47, 3.71, 3.77, 3.75], 'cal/(mol*K)'), + H298=(-37.18, 'kcal/mol'), + S298=(-40.63, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NO single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O + || + N + | +*********** +""" +) + +entry( + index = 19, + label = "N=*O-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,D} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 0.57, 0.86, 1.04, 1.2, 1.25, 1.26], 'cal/(mol*K)'), + H298=(-32.66, 'kcal/mol'), + S298=(-29.32, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + N--O + || | +*********** +""" +) + +entry( + index = 20, + label = "N=*OR", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.65, 3.78, 4.29, 4.49, 4.55, 4.5, 4.48], 'cal/(mol*K)'), + H298=(-75.72, 'kcal/mol'), + S298=(-44.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NOH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + N + || +*********** +""" +) + +entry( + index = 21, + label = "(NR2NR2)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.13, 0.74, 1.16, 1.46, 1.84, 2.06, 2.3], 'cal/(mol*K)'), + H298=(-23.19, 'kcal/mol'), + S298=(-31.95, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2N-NH2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2N-NR2 + : +*********** +""" +) + +entry( + index = 22, + label = "(NRNR)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.21, 4.62, 5.24, 5.46, 5.43, 5.28, 5.02], 'cal/(mol*K)'), + H298=(-20.58, 'kcal/mol'), + S298=(-42.07, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN=NR + : +*********** +""" +) + +entry( + index = 23, + label = "N-*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.2, 1.21, 1.21, 1.21, 1.22, 1.22, 1.22], 'cal/(mol*K)'), + H298=(-2.39, 'kcal/mol'), + S298=(-13.89, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from NN bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + N==N + | | +*********** +""" +) + +entry( + index = 24, + label = "N-*RNR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.92, 2.91, 3.52, 3.91, 4.35, 4.57, 4.79], 'cal/(mol*K)'), + H298=(-29.97, 'kcal/mol'), + S298=(-45.43, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-N-NR2 + | +*********** +""" +) + +entry( + index = 25, + label = "N-*NR", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.74, 2.91, 3.56, 3.93, 4.25, 4.37, 4.52], 'cal/(mol*K)'), + H298=(-25.14, 'kcal/mol'), + S298=(-43.45, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-NH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR + || + N + | +*********** +""" +) + +entry( + index = 26, + label = "N=*NR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.32, 4.56, 5.07, 5.2, 5.03, 4.79, 4.55], 'cal/(mol*K)'), + H298=(-47.66, 'kcal/mol'), + S298=(-43.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-NH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + N + || +*********** +""" +) + +entry( + index = 27, + label = "N-*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.53, 4.03, 4.78, 5.11, 5.24, 5.17, 5.0], 'cal/(mol*K)'), + H298=(-23.37, 'kcal/mol'), + S298=(-43.91, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-NH-h bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RN--NR + | | +*********** +""" +) + +entry( + index = 28, + label = "N-*RCR3", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.18, 2.22, 2.89, 3.33, 3.85, 4.12, 4.45], 'cal/(mol*K)'), + H298=(-43.5, 'kcal/mol'), + S298=(-46.63, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HN-CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-N-CR3 + | +*********** +""" +) + +entry( + index = 29, + label = "N-*CR2", + group = +""" +1 X u0 p0 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.99, 2.96, 3.5, 3.83, 4.17, 4.33, 4.54], 'cal/(mol*K)'), + H298=(-39.07, 'kcal/mol'), + S298=(-44.16, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-CH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR2 + || + N + | +*********** +""" +) + +entry( + index = 30, + label = "N=*CR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.12, 1.89, 2.43, 2.81, 3.29, 3.59, 4.07], 'cal/(mol*K)'), + H298=(-71.1, 'kcal/mol'), + S298=(-47.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from N-CH3 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + N + || +*********** +""" +) + +entry( + index = 31, + label = "N-*O2", + group = +""" +1 X u0 p0 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p2 c-1 {2,S} +4 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.35, 2.6, 2.67, 2.66, 2.61, 2.57, 2.5], 'cal/(mol*K)'), + H298=(-16.1, 'kcal/mol'), + S298=(-33.93, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from ON-O single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O-N=O + | +*********** +""" +) + +entry( + index = 32, + label = "Cq*", + group = +""" +1 X u0 p0 c0 {2,Q} +2 C u0 p0 c0 {1,Q} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.0, -0.88, -0.22, 0.18, 0.61, 0.82, 1.04], 'cal/(mol*K)'), + H298=(-156.9, 'kcal/mol'), + S298=(-31.82, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C quadruple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C + |||| +*********** +""" +) + +entry( + index = 33, + label = "C-*C-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 2.17, 2.79, 3.13, 3.44, 3.55, 3.63], 'cal/(mol*K)'), + H298=(-137.31, 'kcal/mol'), + S298=(-41.99, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-C bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C--C + | | +*********** +""" +) + +entry( + index = 34, + label = "C=*CR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.2, 0.67, 1.9, 2.71, 3.62, 4.07, 4.52], 'cal/(mol*K)'), + H298=(-93.15, 'kcal/mol'), + S298=(-48.06, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-CH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR2 + || + C + || +*********** +""" +) + +entry( + index = 35, + label = "C#*CR3", + group = +""" +1 X u0 p0 c0 {3,T} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,T} {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.98, 1.94, 2.58, 3.04, 3.6, 3.92, 4.33], 'cal/(mol*K)'), + H298=(-129.74, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from C-CH3 triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + C + ||| +*********** +""" +) + +entry( + index = 36, + label = "C#*R", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-2.35, -0.42, 0.76, 1.49, 2.29, 2.68, 3.14], 'cal/(mol*K)'), + H298=(-145.5, 'kcal/mol'), + S298=(-40.0, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C + ||| +*********** +""" +) + +entry( + index = 37, + label = "C=*RC=*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.05, 1.59, 2.7, 3.47, 4.37, 4.8, 5.11], 'cal/(mol*K)'), + H298=(-47.33, 'kcal/mol'), + S298=(-31.36, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH-CH bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C--C-R + || || +*********** +""" +) + +entry( + index = 38, + label = "C=*R2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.54, 0.48, 1.74, 2.53, 3.38, 3.8, 4.29], 'cal/(mol*K)'), + H298=(-85.5, 'kcal/mol'), + S298=(-42.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R-C-R + || +*********** +""" +) + +entry( + index = 39, + label = "C-*R2C-*R2", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +8 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.94, 3.35, 4.13, 4.56, 4.94, 5.08, 5.11], 'cal/(mol*K)'), + H298=(-22.63, 'kcal/mol'), + S298=(-41.46, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH2-CH2 bidentate, twice single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C--CR2 + | | +*********** +""" +) + +entry( + index = 40, + label = "C-*R3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.56, 0.74, 1.74, 2.48, 3.45, 4.0, 4.58], 'cal/(mol*K)'), + H298=(-41.63, 'kcal/mol'), + S298=(-32.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | +*********** +""" +) + +entry( + index = 41, + label = "(CR3CR3)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +9 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.46, 2.5, 2.52, 2.53, 2.53, 2.53, 2.51], 'cal/(mol*K)'), + H298=(-4.64, 'kcal/mol'), + S298=(-15.11, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH3-CH3 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-CR3 + : +*********** +""" +) + +entry( + index = 42, + label = "(CR4)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 R u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.42, 2.45, 2.46, 2.47, 2.48, 2.48, 2.47], 'cal/(mol*K)'), + H298=(-2.4, 'kcal/mol'), + S298=(-6.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CH4 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-R + : +*********** +""" +) + +entry( + index = 43, + label = "C=*N-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,D} +4 N u0 p1 c0 {2,S} {3,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.99, 3.32, 3.51, 3.63, 3.74, 3.76, 3.74], 'cal/(mol*K)'), + H298=(-77.01, 'kcal/mol'), + S298=(-34.98, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CN bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + C==N + || | +*********** +""" +) + +entry( + index = 44, + label = "C=*NR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.64, 3.53, 4.09, 4.44, 4.81, 4.96, 5.04], 'cal/(mol*K)'), + H298=(-40.56, 'kcal/mol'), + S298=(-30.68, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CNH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR + || + C + || +*********** +""" +) + +entry( + index = 45, + label = "C#*NR2", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 R u0 p0 c0 {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([3.38, 4.13, 4.45, 4.59, 4.65, 4.62, 4.6], 'cal/(mol*K)'), + H298=(-94.24, 'kcal/mol'), + S298=(-49.82, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CNH2 triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + C + ||| +*********** +""" +) + +entry( + index = 46, + label = "C=*O", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.21, 2.9, 3.29, 3.53, 3.74, 3.8, 3.78], 'cal/(mol*K)'), + H298=(-34.7, 'kcal/mol'), + S298=(-38.09, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from CO-f double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + O + || + C + || +*********** +""" +) + +entry( + index = 47, + label = "C#*OR", + group = +""" +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([2.23, 3.29, 3.83, 4.12, 4.34, 4.41, 4.5], 'cal/(mol*K)'), + H298=(-99.0, 'kcal/mol'), + S298=(-43.75, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from COH triple-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + C + ||| +*********** +""" +) + +entry( + index = 48, + label = "C-*R2C=*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.55, 0.65, 2.05, 2.94, 3.91, 4.38, 4.78], 'cal/(mol*K)'), + H298=(-65.6, 'kcal/mol'), + S298=(-53.04, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-CH bidentate, single- and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C--CR + | || +*********** +""" +) + +entry( + index = 49, + label = "C-*R2CR3", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.67, -0.64, 0.12, 0.68, 1.38, 1.78, 2.19], 'cal/(mol*K)'), + H298=(-41.42, 'kcal/mol'), + S298=(-38.35, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-CH3 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + R-C-CR3 + | +*********** +""" +) + +entry( + index = 50, + label = "(CR2NR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 N u0 p1 c0 {2,D} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.62, 1.68, 2.22, 2.47, 2.62, 2.62, 2.54], 'cal/(mol*K)'), + H298=(-5.98, 'kcal/mol'), + S298=(-33.14, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-NH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C=NR + : +*********** +""" +) + +entry( + index = 51, + label = "C-*R2NR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.06, -0.27, 0.37, 0.85, 1.47, 1.83, 2.21], 'cal/(mol*K)'), + H298=(-46.51, 'kcal/mol'), + S298=(-35.43, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-NH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + R-C-NR2 + | +*********** +""" +) + +entry( + index = 52, + label = "(CR2O)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.12, 1.56, 2.29, 2.63, 2.79, 2.75, 2.6], 'cal/(mol*K)'), + H298=(-5.18, 'kcal/mol'), + S298=(-34.64, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-O vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R2C=O + : +*********** +""" +) + +entry( + index = 53, + label = "C-*R2OR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.37, -0.44, 0.27, 0.8, 1.48, 1.87, 2.27], 'cal/(mol*K)'), + H298=(-44.42, 'kcal/mol'), + S298=(-35.7, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H2C-OH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + R-C-OR + | +*********** +""" +) + +entry( + index = 54, + label = "(CR3NR2)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {7,S} {8,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +8 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.09, 0.79, 1.24, 1.54, 1.88, 2.06, 2.26], 'cal/(mol*K)'), + H298=(-20.93, 'kcal/mol'), + S298=(-33.73, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H3C-NH2 vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-NR2 + : +*********** +""" +) + +entry( + index = 55, + label = "(CR3OR)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 2.05, 2.23, 2.33, 2.4, 2.43, 2.45], 'cal/(mol*K)'), + H298=(-7.47, 'kcal/mol'), + S298=(-28.83, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from H3C-OH vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R3C-OR + : +*********** +""" +) + +entry( + index = 56, + label = "C-*RC=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,D} {3,D} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.85, 2.25, 3.11, 3.66, 4.25, 4.53, 4.78], 'cal/(mol*K)'), + H298=(-95.45, 'kcal/mol'), + S298=(-42.29, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HC-C bidentate, single- and double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC--C + | || +*********** +""" +) + +entry( + index = 57, + label = "C-*RCR2", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.22, 1.96, 3.02, 3.67, 4.35, 4.65, 4.89], 'cal/(mol*K)'), + H298=(-65.44, 'kcal/mol'), + S298=(-48.91, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HC-CH2 single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR2 + || + C-R + | +*********** +""" +) + +entry( + index = 58, + label = "C=*RCR3", + group = +""" +1 X u0 p0 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +6 R u0 p0 c0 {2,S} +7 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.11, 2.09, 2.75, 3.2, 3.72, 4.0, 4.37], 'cal/(mol*K)'), + H298=(-83.24, 'kcal/mol'), + S298=(-44.11, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HC-CH3 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + CR3 + | + C-R + || +*********** +""" +) + +entry( + index = 59, + label = "(CRN)*", + group = +""" +1 X u0 p0 c0 +2 C u0 p0 c0 {3,T} {4,S} +3 N u0 p1 c0 {2,T} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.03, 0.84, 1.41, 1.79, 2.22, 2.4, 2.53], 'cal/(mol*K)'), + H298=(-0.94, 'kcal/mol'), + S298=(-22.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCN vdW-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC#N + : +*********** +""" +) + +entry( + index = 60, + label = "C=*RN=*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.72, 2.17, 3.13, 3.78, 4.5, 4.82, 5.03], 'cal/(mol*K)'), + H298=(-15.96, 'kcal/mol'), + S298=(-35.76, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCN-h bidentate, twice double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C--N + || || +*********** +""" +) + +entry( + index = 61, + label = "C-*RNR", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 N u0 p1 c0 {2,D} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.28, 0.62, 1.17, 1.52, 1.89, 2.07, 2.25], 'cal/(mol*K)'), + H298=(-51.9, 'kcal/mol'), + S298=(-33.8, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCNH single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR + || + C-R + | +*********** +""" +) + +entry( + index = 62, + label = "C=*RN-*R", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {4,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.09, 2.47, 3.27, 3.76, 4.25, 4.47, 4.67], 'cal/(mol*K)'), + H298=(-58.44, 'kcal/mol'), + S298=(-46.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCNH-h bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + RC--NR + || | +*********** +""" +) + +entry( + index = 63, + label = "C=*RNR2", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +6 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([0.47, 1.4, 1.85, 2.07, 2.21, 2.24, 2.27], 'cal/(mol*K)'), + H298=(-62.35, 'kcal/mol'), + S298=(-33.34, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCNH2 double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + NR2 + | + C-R + || +*********** +""" +) + +entry( + index = 64, + label = "C-*RO", + group = +""" +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 R u0 p0 c0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.71, 0.27, 0.89, 1.28, 1.69, 1.9, 2.14], 'cal/(mol*K)'), + H298=(-51.82, 'kcal/mol'), + S298=(-33.46, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCO single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C=O + | +*********** +""" +) + +entry( + index = 65, + label = "C=*RO-*", + group = +""" +1 X u0 p0 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 O u0 p2 c0 {2,S} {3,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.21, 2.72, 3.6, 4.09, 4.5, 4.63, 4.73], 'cal/(mol*K)'), + H298=(-44.71, 'kcal/mol'), + S298=(-45.92, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCO-h bidentate, double- and single-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + R + | + C--O + || | +*********** +""" +) + +entry( + index = 66, + label = "C=*ROR", + group = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {5,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.51, 0.59, 1.21, 1.58, 1.97, 2.17, 2.38], 'cal/(mol*K)'), + H298=(-69.06, 'kcal/mol'), + S298=(-33.81, 'cal/(mol*K)'), + ), + shortDesc=u"""Came from HCOH double-bonded on Pt(111)""", + longDesc=u"""Calculated by Katrin Blondal at Brown University using statistical mechanics (files: compute_NASA_for_Pt-adsorbates.ipynb and compute_NASA_for_Pt-gas_phase.ipynb). Based on DFT calculations by Jelena Jelic at KIT. + + OR + | + C-R + || +*********** +""" +) + +entry( + index = 67, + label = "C*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 C u0 {1,[S,D,T,Q]} +""", + thermo=u'C-*R3', +) + +entry( + index = 68, + label = "N*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 N u0 {1,[S,D,T,Q]} +""", + thermo=u'N-*R2', +) + +entry( + index = 69, + label = "O*", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 O u0 {1,[S,D,T,Q]} +""", + thermo=u'O-*R', +) + +entry( + index = 70, + label = "R*single_chemisorbed", + group = +""" +1 X u0 {2,[S,D,T,Q]} +2 R u0 {1,[S,D,T,Q]} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.09, 1.28, 2.17, 2.75, 3.43, 3.79, 4.16], 'cal/(mol*K)'), + H298=(-45.38, 'kcal/mol'), + S298=(-38.17, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ +) + +entry( + index = 71, + label = "C*C*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 C u0 +""", + thermo=u'C-*R2C-*R2', +) + +entry( + index = 72, + label = "C*N*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 N u0 +""", + thermo=u'C=*RN-*R', +) + +entry( + index = 73, + label = "C*O*", + group = +""" +1 X u0 +2 X u0 +3 C u0 +4 O u0 +""", + thermo=u'C=*RO-*R', +) + +entry( + index = 74, + label = "N*N*", + group = +""" +1 X u0 +2 X u0 +3 N u0 +4 N u0 +""", + thermo=u'N-*RN-*R', +) + +entry( + index = 75, + label = "R*bidentate", + group = +""" +1 X u0 +2 X u0 +3 R u0 +4 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.69, 3.14, 3.95, 4.38, 4.73, 4.84, 4,88], 'cal/(mol*K)'), + H298=(-37.29, 'kcal/mol'), + S298=(-44.37, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ +) + +entry( + index = 76, + label = "R*vdW", + group = +""" +1 X u0 +2 R u0 +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([1.51, 2.1, 2.45, 2.68, 2.94, 3.07, 3.2], 'cal/(mol*K)'), + H298=(-7.79, 'kcal/mol'), + S298=(-20.48, 'cal/(mol*K)'), + ), + shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ +) + +entry( + index = 77, + label = "N*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,[S,D]} +2 X u0 p0 c0 {1,S} {4,[S,D]} +3 N u0 p1 c0 {1,[S,D]} {4,[S,D]} +4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} +""", + thermo=u'N=*O-*', + longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" +) + +entry( + index = 78, + label = "O*O*", + group = +""" +1 X u0 p0 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + thermo=u'O-*O-*', + longDesc=u"""Is there really any way to do O*O* besides O-*O-* ?""" +) + +entry( + index = 79, + label = "N#*R", + group = +""" +1 X u0 {2,T} +2 N u0 {1,T} {3,[S,D]} +3 R u0 {2,[S,D]} +""", + thermo=u'N*' +) + +entry( + index = 80, + label = "(CR3)*", + group = +""" +1 X u0 +2 C u0 {3,D} {4,S} {5,S} +3 R u0 {2,D} +4 R u0 {2,S} +5 R u0 {2,S} +""", + thermo=u'(CR2NR)*', + longDesc=u"""Perhaps should be an average?""" +) + +entry( + index = 81, + label = "(CR2)*", + group = +""" +1 X u0 +2 C u0 {3,[S,D,T]} {4,[S,D,T]} +3 R u0 {2,[S,D,T]} +4 R u0 {2,[S,D,T]} +""", + thermo=u'(CRN)*' +) + +entry( + index = 82, + label = "(NR2CR3)*", + group = +""" +1 X u0 p0 c0 +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 Cs u0 p0 c0 {2,S} +4 R u0 p0 c0 {2,S} +5 R u0 p0 c0 {2,S} +""", + thermo=u'(NR3)*', + longDesc=u"""Do we have data for this?""" +) + +entry( + index = 83, + label = "(NR2)*", + group = +""" +1 X u0 +2 N u0 {3,D} {4,S} +3 R u0 {2,D} +4 R u0 {2,S} +""", + thermo=u'(NRO)*', + longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" +) + +tree( +""" +L1: R* + L2: R*bidentate + L3: C*C* + L4: C-*C-* + L4: C=*RC=*R + L4: C-*R2C-*R2 + L4: C-*R2C=*R + L4: C-*RC=* + L3: C*N* + L4: C=*N-* + L4: C=*RN=* + L4: C=*RN-*R + L3: C*O* + L4: C=*RO-* + L3: N*N* + L4: N-*N-* + L4: N-*RN-*R + L3: N*O* + L4: N=*O-* + L3: O*O* + L4: O-*O-* + L2: R*single_chemisorbed + L3: C* + L4: Cq* + L4: C#*R + L5: C#*CR3 + L5: C#*NR2 + L5: C#*OR + L4: C=*R2 + L5: C=*RCR3 + L5: C=*RNR2 + L5: C=*ROR + L5: C=*CR2 + L5: C=*NR + L4: C-*R3 + L5: C-*R2CR3 + L5: C-*R2NR2 + L5: C-*R2OR + L5: C-*RCR2 + L5: C-*RNR + L5: C-*RO + L3: N* + L4: N#*R + L4: N=*R + L5: N=*CR3 + L5: N=*NR2 + L5: N=*OR + L4: N-*R2 + L5: N-*RCR3 + L5: N-*RNR2 + L5: N-*ROR + L5: N-*CR2 + L5: N-*NR + L3: O* + L4: O=* + L4: O-*R + L5: O-*CR3 + L5: O-*NR2 + L5: O-*OR + L2: R*vdW + L3: (CR4)* + L4: (CR3CR3)* + L4: (CR3NR2)* + L4: (CR3OR)* + L3: (CR3)* + L4: (CR2NR)* + L4: (CR2O)* + L3: (CR2)* + L4: (CRN)* + L3: (NR3)* + L4: (NR2CR3)* + L4: (NR2NR2)* + L4: (NR2OR)* + L3: (NR2)* + L4: (NRO)* + L4: (NRNR)* + L3: (OR2)* + L4: (OROR)* + +""" +) diff --git a/rmgpy/thermo/__init__.py b/rmgpy/thermo/__init__.py index a17d2673af..f599c1ae50 100644 --- a/rmgpy/thermo/__init__.py +++ b/rmgpy/thermo/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/convertTest.py b/rmgpy/thermo/convertTest.py index 87ea83f266..e39780f277 100644 --- a/rmgpy/thermo/convertTest.py +++ b/rmgpy/thermo/convertTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/model.pxd b/rmgpy/thermo/model.pxd index 0d72ddeb87..716159a8bb 100644 --- a/rmgpy/thermo/model.pxd +++ b/rmgpy/thermo/model.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/model.pyx b/rmgpy/thermo/model.pyx index ecda4ec534..2f51a6889a 100644 --- a/rmgpy/thermo/model.pyx +++ b/rmgpy/thermo/model.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/nasa.pxd b/rmgpy/thermo/nasa.pxd index 6c5fb99ff7..69fadfb281 100644 --- a/rmgpy/thermo/nasa.pxd +++ b/rmgpy/thermo/nasa.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -59,6 +59,10 @@ cdef class NASA(HeatCapacityModel): cpdef NASAPolynomial selectPolynomial(self, double T) + cpdef dict as_dict(self) + + cpdef make_object(self, dict data, dict class_dict) + cpdef double getHeatCapacity(self, double T) except -1000000000 cpdef double getEnthalpy(self, double T) except 1000000000 diff --git a/rmgpy/thermo/nasa.pyx b/rmgpy/thermo/nasa.pyx index 04709c97cf..c966c122ea 100644 --- a/rmgpy/thermo/nasa.pyx +++ b/rmgpy/thermo/nasa.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -235,6 +235,57 @@ cdef class NASA(HeatCapacityModel): """ return (NASA, (self.polynomials, self.Tmin, self.Tmax, self.E0, self.Cp0, self.CpInf, self.label, self.comment)) + cpdef dict as_dict(self): + """ + A helper function for YAML dumping + """ + output_dict = dict() + output_dict['class'] = self.__class__.__name__ + poly_dict = dict() + i = 1 + for poly in self.polynomials: + if poly is not None: + key = 'polynomial{0}'.format(i) + poly_dict[key] = dict() + poly_dict[key]['class'] = poly.__class__.__name__ + if poly.Tmin is not None: + poly_dict[key]['Tmin'] = poly.Tmin.as_dict() + if poly.Tmax is not None: + poly_dict[key]['Tmax'] = poly.Tmax.as_dict() + if poly.coeffs is not None: + poly_dict[key]['coeffs'] = poly.coeffs.tolist() + i = i + 1 + output_dict['polynomials'] = poly_dict + output_dict['Tmin'] = self.Tmin.as_dict() + output_dict['Tmax'] = self.Tmax.as_dict() + output_dict['E0'] = self.E0.as_dict() + output_dict['Cp0'] = self.Cp0.as_dict() + output_dict['CpInf'] = self.CpInf.as_dict() + if self.label != '': + output_dict['label'] = self.label + if self.comment != '': + output_dict['comment'] = self.comment + return output_dict + + cpdef make_object(self, dict data, dict class_dict): + """ + A helper function for YAML parsing + """ + data['Tmin'] = quantity.ScalarQuantity().make_object(data['Tmin'], class_dict) + data['Tmax'] = quantity.ScalarQuantity().make_object(data['Tmax'], class_dict) + data['E0'] = quantity.ScalarQuantity().make_object(data['E0'], class_dict) + data['Cp0'] = quantity.ScalarQuantity().make_object(data['Cp0'], class_dict) + data['CpInf'] = quantity.ScalarQuantity().make_object(data['CpInf'], class_dict) + polynomials = [] + for key, poly in data['polynomials'].iteritems(): + poly = NASAPolynomial( + coeffs=poly['coeffs'], + Tmin=quantity.ScalarQuantity().make_object(poly['Tmin'], class_dict), + Tmax=quantity.ScalarQuantity().make_object(poly['Tmax'], class_dict)) + polynomials.append(poly) + data['polynomials'] = polynomials + self.__init__(**data) + property polynomials: """The set of one, two, or three NASA polynomials.""" def __get__(self): @@ -300,7 +351,9 @@ cdef class NASA(HeatCapacityModel): cpdef ThermoData toThermoData(self): """ - Convert the Wilhoit model to a :class:`ThermoData` object. + Convert the NASAPolynomial model to a :class:`ThermoData` object. + + If Cp0 and CpInf are omitted or 0, they are None in the returned ThermoData. """ from rmgpy.thermo.thermodata import ThermoData diff --git a/rmgpy/thermo/nasaTest.py b/rmgpy/thermo/nasaTest.py index d929321402..40d62f46a8 100644 --- a/rmgpy/thermo/nasaTest.py +++ b/rmgpy/thermo/nasaTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodata.pxd b/rmgpy/thermo/thermodata.pxd index 0b4c33e478..2711e97945 100644 --- a/rmgpy/thermo/thermodata.pxd +++ b/rmgpy/thermo/thermodata.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodata.pyx b/rmgpy/thermo/thermodata.pyx index 065ae299f1..476ebfbae6 100644 --- a/rmgpy/thermo/thermodata.pyx +++ b/rmgpy/thermo/thermodata.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermodataTest.py b/rmgpy/thermo/thermodataTest.py index 32687de1e9..fcb64c6175 100644 --- a/rmgpy/thermo/thermodataTest.py +++ b/rmgpy/thermo/thermodataTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/thermo/thermoengine.py b/rmgpy/thermo/thermoengine.py index 19bae230a5..1176c20437 100644 --- a/rmgpy/thermo/thermoengine.py +++ b/rmgpy/thermo/thermoengine.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -32,10 +32,8 @@ import math import logging as logging -from rmgpy.scoop_framework.util import submit_ from rmgpy.data.rmg import getDB import rmgpy.constants as constants -from rmgpy.molecule import Molecule from rmgpy.statmech import Conformer from rmgpy.thermo import Wilhoit, NASA, ThermoData import rmgpy.data.rmg @@ -131,7 +129,7 @@ def generateThermoData(spc, thermoClass=NASA, solventName=''): try: thermodb = getDB('thermo') if not thermodb: raise Exception - except Exception, e: + except Exception: logging.debug('Could not obtain the thermo database. Not generating thermo...') return None @@ -145,7 +143,7 @@ def generateThermoData(spc, thermoClass=NASA, solventName=''): try: thermoCentralDatabase = getInput('thermoCentralDatabase') - except Exception, e: + except Exception: logging.debug('thermoCentralDatabase could not be found.') thermoCentralDatabase = None @@ -185,4 +183,5 @@ def submit(spc, solventName = ''): the result. """ - spc.thermo = submit_(evaluator, spc, solventName= solventName) + spc.thermo = evaluator(spc, solventName= solventName) + diff --git a/rmgpy/thermo/thermoengineTest.py b/rmgpy/thermo/thermoengineTest.py index f8c6dbe55a..2a879a3e79 100644 --- a/rmgpy/thermo/thermoengineTest.py +++ b/rmgpy/thermo/thermoengineTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -33,22 +33,19 @@ """ import os -import sys import unittest import random -from external.wip import work_in_progress from rmgpy import settings from rmgpy.data.rmg import RMGDatabase from rmgpy.rmg.main import RMG -from rmgpy.scoop_framework.framework import TestScoopCommon from rmgpy.species import Species from rmgpy.thermo.thermoengine import submit try: from scoop import futures, _control, shared -except ImportError, e: +except ImportError: import logging as logging logging.debug("Could not properly import SCOOP.") @@ -138,34 +135,6 @@ def funcSubmitGet(): return True -@work_in_progress -class AsyncThermoTest(TestScoopCommon): - - def __init__(self, *args, **kwargs): - # Parent initialization - super(self.__class__, self).__init__(*args, **kwargs) - - # Only setup the scoop framework once, and not in every test method: - super(self.__class__, self).setUp() - - @unittest.skipUnless(sys.platform.startswith("linux"), - "test currently only runs on linux") - def testSubmit(self): - """ - Test that we can submit a request to generate - thermo/transport for a number of species. - """ - result = futures._startup(funcSubmit) - self.assertEquals(result, True) - - @unittest.skipUnless(sys.platform.startswith("linux"), - "test currently only runs on linux") - def testGet(self): - """ - Test that we can get the data of a number of species. - """ - result = futures._startup(funcGet) - self.assertEquals(result, True) if __name__ == '__main__' and os.environ.get('IS_ORIGIN', "1") == "1": unittest.main() diff --git a/rmgpy/thermo/wilhoit.pxd b/rmgpy/thermo/wilhoit.pxd index d2f28f3e4d..25a333e838 100644 --- a/rmgpy/thermo/wilhoit.pxd +++ b/rmgpy/thermo/wilhoit.pxd @@ -2,7 +2,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -38,6 +38,10 @@ cdef class Wilhoit(HeatCapacityModel): cdef public ScalarQuantity _B, _H0, _S0 cdef public double a0, a1, a2, a3 + + cpdef dict as_dict(self) + + cpdef make_object(self, dict data, dict class_dict) cpdef double getHeatCapacity(self, double T) except -1000000000 diff --git a/rmgpy/thermo/wilhoit.pyx b/rmgpy/thermo/wilhoit.pyx index 55c76e2844..eadb83ace6 100644 --- a/rmgpy/thermo/wilhoit.pyx +++ b/rmgpy/thermo/wilhoit.pyx @@ -4,7 +4,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -57,7 +57,6 @@ cdef class Wilhoit(HeatCapacityModel): `Tmax` The maximum temperature in K at which the model is valid, or zero if unknown or undefined `comment` Information about the model (e.g. its source) =============== ============================================================ - """ def __init__(self, Cp0=None, CpInf=None, a0=0.0, a1=0.0, a2=0.0, a3=0.0, H0=None, S0=None, B=None, Tmin=None, Tmax=None, label='', comment=''): @@ -90,6 +89,57 @@ cdef class Wilhoit(HeatCapacityModel): """ return (Wilhoit, (self.Cp0, self.CpInf, self.a0, self.a1, self.a2, self.a3, self.H0, self.S0, self.B, self.Tmin, self.Tmax, self.label, self.comment)) + cpdef dict as_dict(self): + """ + A helper function for YAML parsing + """ + output_dict = dict() + output_dict['class'] = self.__class__.__name__ + if self.Tmin is not None: + output_dict['Tmin'] = self.Tmin.as_dict() + if self.Tmax is not None: + output_dict['Tmax'] = self.Tmax.as_dict() + if self.E0 is not None: + output_dict['E0'] = self.E0.as_dict() + if self.Cp0 is not None: + output_dict['Cp0'] = self.Cp0.as_dict() + if self.CpInf is not None: + output_dict['CpInf'] = self.CpInf.as_dict() + if self.label != '': + output_dict['label'] = self.label + if self.comment != '': + output_dict['comment'] = self.comment + output_dict['B'] = self.B.as_dict() + output_dict['E0'] = self.E0.as_dict() + output_dict['H0'] = self.H0.as_dict() + output_dict['S0'] = self.S0.as_dict() + output_dict['a0'] = self.a0 + output_dict['a1'] = self.a1 + output_dict['a2'] = self.a2 + output_dict['a3'] = self.a3 + return output_dict + + cpdef make_object(self, dict data, dict class_dict): + """ + A helper function for YAML parsing + """ + try: + data['Tmin'] = quantity.ScalarQuantity().make_object(data['Tmin'], class_dict) + data['Tmax'] = quantity.ScalarQuantity().make_object(data['Tmax'], class_dict) + except KeyError: + pass + data['B'] = quantity.ScalarQuantity().make_object(data['B'], class_dict) + data['Cp0'] = quantity.ScalarQuantity().make_object(data['Cp0'], class_dict) + data['CpInf'] = quantity.ScalarQuantity().make_object(data['CpInf'], class_dict) + data['H0'] = quantity.ScalarQuantity().make_object(data['H0'], class_dict) + data['S0'] = quantity.ScalarQuantity().make_object(data['S0'], class_dict) + data['a0'] = float(data['a0']) + data['a1'] = float(data['a1']) + data['a2'] = float(data['a2']) + data['a3'] = float(data['a3']) + del data['E0'] + self.__init__(**data) + property B: """The Wilhoit scaled temperature coefficient.""" def __get__(self): diff --git a/rmgpy/thermo/wilhoitTest.py b/rmgpy/thermo/wilhoitTest.py index e63505ef69..3d548c6a45 100644 --- a/rmgpy/thermo/wilhoitTest.py +++ b/rmgpy/thermo/wilhoitTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/__init__.py b/rmgpy/tools/__init__.py index 8041c667ee..930c261434 100644 --- a/rmgpy/tools/__init__.py +++ b/rmgpy/tools/__init__.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/canteraModel.py b/rmgpy/tools/canteraModel.py index 9440c6a892..142243d7a1 100644 --- a/rmgpy/tools/canteraModel.py +++ b/rmgpy/tools/canteraModel.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -240,7 +240,7 @@ def generateConditions(self, reactorTypeList, reactionTimeList, molFracList, Tli 'V0List' A tuple giving the ([list of initial specific volumes], units) """ - self.conditions = generateCanteraConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist) + self.conditions = generateCanteraConditions(reactorTypeList, reactionTimeList, molFracList, Tlist, Plist, Vlist) def loadModel(self): """ diff --git a/rmgpy/tools/canteraTest.py b/rmgpy/tools/canteraTest.py index f33791f7da..55d8a5020a 100644 --- a/rmgpy/tools/canteraTest.py +++ b/rmgpy/tools/canteraTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/data.py b/rmgpy/tools/data.py index 2100cdb7bd..f7f85a1a12 100644 --- a/rmgpy/tools/data.py +++ b/rmgpy/tools/data.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/diff_models.py b/rmgpy/tools/diff_models.py index 3b19ff6b51..f6e4e0c965 100644 --- a/rmgpy/tools/diff_models.py +++ b/rmgpy/tools/diff_models.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/diff_modelsTest.py b/rmgpy/tools/diff_modelsTest.py index 58f85b7649..00d95c2258 100644 --- a/rmgpy/tools/diff_modelsTest.py +++ b/rmgpy/tools/diff_modelsTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/extractInfoFromckcsv.py b/rmgpy/tools/extractInfoFromckcsv.py index b4b92dd628..9a34e8d658 100644 --- a/rmgpy/tools/extractInfoFromckcsv.py +++ b/rmgpy/tools/extractInfoFromckcsv.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/fluxdiagram.py b/rmgpy/tools/fluxdiagram.py index 931556aec8..ea89a3c585 100644 --- a/rmgpy/tools/fluxdiagram.py +++ b/rmgpy/tools/fluxdiagram.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/fluxtest.py b/rmgpy/tools/fluxtest.py index d5b3536e1b..440a025bc8 100644 --- a/rmgpy/tools/fluxtest.py +++ b/rmgpy/tools/fluxtest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/generate_reactions.py b/rmgpy/tools/generate_reactions.py index f33940474d..1c0ea40e46 100644 --- a/rmgpy/tools/generate_reactions.py +++ b/rmgpy/tools/generate_reactions.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/isotopes.py b/rmgpy/tools/isotopes.py index 99016aa1f6..3dfb1427f0 100644 --- a/rmgpy/tools/isotopes.py +++ b/rmgpy/tools/isotopes.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -55,7 +55,7 @@ from rmgpy.data.rmg import getDB import rmgpy.molecule.element from rmgpy.kinetics.arrhenius import MultiArrhenius -from rmgpy.reaction import isomorphic_species_lists +from rmgpy.reaction import same_species_lists def initialize_isotope_model(rmg, isotopes): """ @@ -179,9 +179,8 @@ def generate_isotope_reactions(isotopeless_reactions, isotopes): rxns_w_same_reactants = [rxn] rxn_index2 = rxn_index + 1 while rxn_index2 < len(isotopeless_reactions): - if isomorphic_species_lists(isotopeless_reactions[rxn_index].reactants, - isotopeless_reactions[rxn_index2].reactants, - ): + if same_species_lists(isotopeless_reactions[rxn_index].reactants, + isotopeless_reactions[rxn_index2].reactants,): rxns_w_same_reactants.append(isotopeless_reactions[rxn_index2]) del isotopeless_reactions[rxn_index2] else: @@ -210,8 +209,8 @@ def generate_isotope_reactions(isotopeless_reactions, isotopes): while rxn_index3 < len(reactant_pairs): rxn_index4 = rxn_index3 + 1 while rxn_index4 < len(reactant_pairs): - if isomorphic_species_lists(reactant_pairs[rxn_index3], - reactant_pairs[rxn_index4]): + if same_species_lists(reactant_pairs[rxn_index3], + reactant_pairs[rxn_index4]): del reactant_pairs[rxn_index4] else: rxn_index4 += 1 diff --git a/rmgpy/tools/isotopesTest.py b/rmgpy/tools/isotopesTest.py index 87a12ad974..fdeacc4547 100644 --- a/rmgpy/tools/isotopesTest.py +++ b/rmgpy/tools/isotopesTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/loader.py b/rmgpy/tools/loader.py index 7e15b1cdce..b600381a7e 100644 --- a/rmgpy/tools/loader.py +++ b/rmgpy/tools/loader.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -37,6 +37,7 @@ import warnings from rmgpy.chemkin import loadChemkinFile from rmgpy.solver.liquid import LiquidReactor +from rmgpy.solver.surface import SurfaceReactor from rmgpy.solver.base import TerminationConversion def loadRMGJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=True, useJava=False, @@ -103,8 +104,14 @@ def loadRMGPyJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=T reactionSystem.constSPCNames = [constSpeciesDict[sname] for sname in reactionSystem.constSPCNames] reactionSystem.initialConcentrations = dict([(speciesDict[spec], conc) for spec, conc in reactionSystem.initialConcentrations.iteritems()]) + elif isinstance(reactionSystem, SurfaceReactor): + reactionSystem.initialGasMoleFractions = dict([(speciesDict[spec], frac) for spec, frac in reactionSystem.initialGasMoleFractions.iteritems()]) + reactionSystem.initialSurfaceCoverages = dict([(speciesDict[spec], frac) for spec, frac in reactionSystem.initialSurfaceCoverages.iteritems()]) else: reactionSystem.initialMoleFractions = dict([(speciesDict[spec], frac) for spec, frac in reactionSystem.initialMoleFractions.iteritems()]) + + + for t in reactionSystem.termination: if isinstance(t, TerminationConversion): t.species = speciesDict[t.species] diff --git a/rmgpy/tools/merge_models.py b/rmgpy/tools/merge_models.py index 17a6c04887..6004e7ac85 100644 --- a/rmgpy/tools/merge_models.py +++ b/rmgpy/tools/merge_models.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/muq.py b/rmgpy/tools/muq.py index b8498313d6..6f6157e6d2 100644 --- a/rmgpy/tools/muq.py +++ b/rmgpy/tools/muq.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -28,28 +28,28 @@ # # ############################################################################### -from time import time -import copy -import numpy -from rmgpy.tools.canteraModel import Cantera +import copy +import logging +from time import time + +import numpy as np + try: - #import muq.libmuqModelling from libmuqModelling import ModPiece - #import muq.libmuqUtilities as libmuqUtilities - #import muq.libmuqApproximation as libmuqApproximation from libmuqUtilities import LegendrePolynomials1DRecursive, GaussPattersonQuadrature1D, VariableCollection from libmuqApproximation import SmolyakPCEFactory except: - ModPiece = object - print 'Could not import MUQ. Please check that it is installed correctly before using the global uncertainty modules.' + ModPiece = object + print('Could not import MUQ. Please check that it is installed correctly before using the global uncertainty modules.') # You must install the MUQ library before using this. Add the folder containing # libmuqUtilities.so, libmuqApproximation.so, etc to your $PYTHONPATH # For linux users, you can install via 'conda install -c rmg muq' to your environment # and add the ~/anaconda/envs/your_env/lib folder to your $PYTHONPATH + class ReactorModPiece(ModPiece): - def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, gUncertainty, correlated=False): + def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, gUncertainty, correlated=False, logx=True): """ ======================= ==================================================== Attribute Description @@ -71,35 +71,60 @@ def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, g `affectedReactions` Used only in the correlated case, this is a list of the indices of the affected rxns for kParams `affectedSpecies` Used only in the correlated case, this is a list of the indices of the affected species for gParams - + `logx` A flag to set whether to use mole fraction or ln(mole fraction) as the output variable ============================================================================ """ self.cantera = cantera self.outputSpeciesList = outputSpeciesList self.outputSpeciesIndices = [cantera.speciesList.index(outputSpecies) for outputSpecies in outputSpeciesList] self.correlated = correlated + self.logx = logx # The size of the uncertain inputs: [parameters affecting k, parameters affecting free energy G] self.inputSize = [len(kParams) + len(gParams)] + if not self.correlated: + # Convert input indices (RMG indices) into species list indices + new_kParams = [] + for ind in kParams: + for i, rxn in enumerate(cantera.reactionList): + if rxn.index == ind: + new_kParams.append(i) + logging.debug('Replacing reaction index {0} with {1} for reaction {2!s}'.format(ind, i, rxn)) + break + else: + raise ValueError('Could not find requested index {0} in reaction list.'.format(ind)) + new_gParams = [] + for ind in gParams: + for i, spc in enumerate(cantera.speciesList): + if spc.index == ind: + new_gParams.append(i) + logging.debug('Replacing species index {0} with {1} for species {2!s}'.format(ind, i, spc)) + break + else: + raise ValueError('Could not find requested index {0} in species list.'.format(ind)) + kParams = new_kParams + gParams = new_gParams - self.kParams = kParams # for uncorrelated case, these are indices of reactions - # for correlated case, this is the - # list of labels for the uncertain parameters to be perturbed, i.e. 'H_Abstraction CHO/Oa' - self.gParams = gParams # for uncorrelated case, these are indices of the species - # for correlated case, this is the - # list of labels for the uncertain thermo parameters to be perturbed, i.e. 'Group(ring) cyclohexane' + # for uncorrelated case, these are indices of reactions + # for correlated case, this is the list of labels for the uncertain parameters to be perturbed, i.e. 'H_Abstraction CHO/Oa' + self.kParams = kParams + # for uncorrelated case, these are indices of the species + # for correlated case, this is the list of labels for the uncertain thermo parameters to be perturbed, i.e. 'Group(ring) cyclohexane' + self.gParams = gParams if not self.correlated: - kUncertaintyFactors = [val*numpy.sqrt(3)/numpy.log(10) for val in kUncertainty] + kUncertaintyFactors = [val * np.sqrt(3) / np.log(10) for val in kUncertainty] self.kUncertaintyFactors = {} for i, rxnIndex in enumerate(kParams): - self.kUncertaintyFactors[rxnIndex] = kUncertaintyFactors[i] + self.kUncertaintyFactors[rxnIndex] = kUncertaintyFactors[rxnIndex] + logging.debug('For {0}, set uncertainty factor to {1}'.format(cantera.reactionList[rxnIndex], kUncertaintyFactors[rxnIndex])) - gUncertaintyFactors = [val*numpy.sqrt(3) for val in gUncertainty] + gUncertaintyFactors = [val * np.sqrt(3) for val in gUncertainty] self.gUncertaintyFactors = {} for i, spcIndex in enumerate(gParams): - self.gUncertaintyFactors[spcIndex] = gUncertaintyFactors[i] + self.gUncertaintyFactors[spcIndex] = gUncertaintyFactors[spcIndex] + logging.debug('For {0}, set uncertainty factor to {1}'.format(cantera.speciesList[spcIndex], gUncertaintyFactors[spcIndex])) else: # In the correlated case, keep track of which reactions and species each @@ -111,7 +136,7 @@ def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, g for rxnIndex, rxnInputDict in enumerate(kUncertainty): if kParam in rxnInputDict: affectedReactions.add(rxnIndex) - uncertaintyFactor = rxnInputDict[kParam]*numpy.sqrt(3)/numpy.log(10) + uncertaintyFactor = rxnInputDict[kParam] * np.sqrt(3) / np.log(10) # If this parameter string contributes to the reaction, add this reaction index rxnPartialUncertainty.append((rxnIndex, uncertaintyFactor)) self.kUncertaintyFactors[kParam] = rxnPartialUncertainty # list of indices of the reactions affected @@ -124,30 +149,30 @@ def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, g for spcIndex, spcInputDict in enumerate(gUncertainty): if gParam in spcInputDict: affectedSpecies.add(spcIndex) - uncertaintyFactor = spcInputDict[gParam]*numpy.sqrt(3) + uncertaintyFactor = spcInputDict[gParam] * np.sqrt(3) # If this parameter contributes to the species thermo, add this species index - spcPartialUncertainty.append((spcIndex,uncertaintyFactor)) + spcPartialUncertainty.append((spcIndex, uncertaintyFactor)) self.gUncertaintyFactors[gParam] = spcPartialUncertainty self.affectedSpecies = list(affectedSpecies) # The size of the vector corresponding to the outputs to be analyzed for uncertainty analysis # is equal to the number of cantera conditions involved multiplied by the number of desired observables - outputSize = len(cantera.conditions)*len(outputSpeciesList) - + outputSize = len(cantera.conditions) * len(outputSpeciesList) + self.numOutputSpecies = len(outputSpeciesList) self.numConditions = len(cantera.conditions) - + # Initialize the ModPiece with some input and output size specifications ModPiece.__init__(self, - self.inputSize, - outputSize, - False, # No GradientImpl - False, # No JacobianImpl - False, # No HessianImpl - False, # Not random) - False, # Not random) - ) - + self.inputSize, + outputSize, + False, # No GradientImpl + False, # No JacobianImpl + False, # No HessianImpl + False, # Not random) + False, # Not random) + ) + def EvaluateImpl(self, ins): """ Evaluate the desired output mole fractions based on a set of inputs ins = [[k_rv], [G_rv]] which contains the @@ -156,28 +181,28 @@ def EvaluateImpl(self, ins): The output returned contains [Condition1_outputMoleFraction1, Condition1_outputMoleFraction2, Condition2_output.... ConditionN_output...] """ assert len(ins[0]) == self.inputSize[0], "Number of inputs matches number of uncertain parameters" - + k_rv = ins[0][0:len(self.kParams)] G_rv = ins[0][len(self.kParams):] - + ## Check that the number of inputs is correct - #assert len(k_rv) == len(self.kParams), "Number of inputs matches number of kParams" - #assert len(G_rv) == len(self.gParams), "Number of inputs matches number of gParams" + # assert len(k_rv) == len(self.kParams), "Number of inputs matches number of kParams" + # assert len(G_rv) == len(self.gParams), "Number of inputs matches number of gParams" if not self.correlated: # Make deepcopies of the thermo and kinetics so as to not modify the originals in the speciesList and reactionList originalThermo = [copy.deepcopy(self.cantera.speciesList[index].thermo) for index in self.gParams] originalKinetics = [copy.deepcopy(self.cantera.reactionList[index].kinetics) for index in self.kParams] - - # print '' - # print 'Kinetics before' - # ctReactions = self.cantera.model.reactions() - # print ctReactions[0].rate - # print '' - # print 'Thermo before' - # ctSpecies = self.cantera.model.species() - # print ctSpecies[5].thermo.h(298) - + + # print '' + # print 'Kinetics before' + # ctReactions = self.cantera.model.reactions() + # print ctReactions[0].rate + # print '' + # print 'Thermo before' + # ctSpecies = self.cantera.model.species() + # print ctSpecies[5].thermo.h(298) + # Scale the thermo and kinetics of the current objects for i, rv in enumerate(k_rv): rxnIndex = self.kParams[i] @@ -188,60 +213,63 @@ def EvaluateImpl(self, ins): else: # Make deepcopies of the thermo and kinetics so as to not modify the originals in the speciesList and reactionList - originalKinetics = [copy.deepcopy(self.cantera.reactionList[index].kinetics) for index in self.affectedReactions] + originalKinetics = [copy.deepcopy(self.cantera.reactionList[index].kinetics) for index in + self.affectedReactions] originalThermo = [copy.deepcopy(self.cantera.speciesList[index].thermo) for index in self.affectedSpecies] - - mappedReactionScaling = {index:0.0 for index in self.affectedReactions} - mappedSpeciesScaling = {index:0.0 for index in self.affectedSpecies} + + mappedReactionScaling = {index: 0.0 for index in self.affectedReactions} + mappedSpeciesScaling = {index: 0.0 for index in self.affectedSpecies} for i, kParam in enumerate(self.kParams): for rxnIndex, uncertaintyFactor in self.kUncertaintyFactors[kParam]: - mappedReactionScaling[rxnIndex] += k_rv[i]*uncertaintyFactor + mappedReactionScaling[rxnIndex] += k_rv[i] * uncertaintyFactor for i, gParam in enumerate(self.gParams): for spcIndex, uncertaintyFactor in self.gUncertaintyFactors[gParam]: - mappedSpeciesScaling[spcIndex] += G_rv[i]*uncertaintyFactor - + mappedSpeciesScaling[spcIndex] += G_rv[i] * uncertaintyFactor + for rxnIndex, uncertaintyFactor in mappedReactionScaling.iteritems(): self.scaleToKinetics(1.0, uncertaintyFactor, rxnIndex) for spcIndex, uncertaintyFactor in mappedSpeciesScaling.iteritems(): self.scaleToThermo(1.0, uncertaintyFactor, spcIndex) - # The model must be refreshed when there are any thermo changes # kinetics can be refreshed automatically so we don't need to recreate the Solution() object. if G_rv: self.cantera.refreshModel() - + # Run the cantera simulation allData = self.cantera.simulate() - + # Create a vector to hold the ModPiece output, which will be the mole fraction of the output species of interest - output = numpy.zeros(self.outputSize) - + output = np.zeros(self.outputSize) + # Extract the final time point for each of the mole fractions within the outputSpeciesList - + for i in range(self.numConditions): for j in range(self.numOutputSpecies): - speciesIndex = self.outputSpeciesIndices[j] - speciesGenericData = allData[i][1][2:] - output[i*self.numOutputSpecies+j]=speciesGenericData[speciesIndex].data[-1] - -# print '' -# print 'Kinetics after' -# ctReactions = self.cantera.model.reactions() -# print ctReactions[0].rate -# print '' -# print 'Thermo after' -# ctSpecies = self.cantera.model.species() -# print ctSpecies[5].thermo.h(298) + speciesIndex = self.outputSpeciesIndices[j] + speciesGenericData = allData[i][1][2:] + if self.logx: + output[i * self.numOutputSpecies + j] = np.log(speciesGenericData[speciesIndex].data[-1]) + else: + output[i * self.numOutputSpecies + j] = speciesGenericData[speciesIndex].data[-1] + + # print '' + # print 'Kinetics after' + # ctReactions = self.cantera.model.reactions() + # print ctReactions[0].rate + # print '' + # print 'Thermo after' + # ctSpecies = self.cantera.model.species() + # print ctSpecies[5].thermo.h(298) if not self.correlated: # Now reset the cantera object's speciesList and reactionList back to original thermo and kinetics for i, thermo in enumerate(originalThermo): index = self.gParams[i] self.cantera.speciesList[index].thermo = thermo - + for i, kinetics in enumerate(originalKinetics): index = self.kParams[i] self.cantera.reactionList[index].kinetics = kinetics @@ -252,10 +280,9 @@ def EvaluateImpl(self, ins): for i, kinetics in enumerate(originalKinetics): index = self.affectedReactions[i] self.cantera.reactionList[index].kinetics = kinetics - + return list(output) - - + def scaleToKinetics(self, randomInput, uncertaintyFactor, reactionIndex): """ This function takes a random uniform input X = Unif(-1,1) and scales the kinetics within a reaction to that value, given @@ -265,17 +292,15 @@ def scaleToKinetics(self, randomInput, uncertaintyFactor, reactionIndex): The kinetics is permanently altered in the cantera model and must be reset to its original value after the evaluation is finished. """ - + rxn = self.cantera.reactionList[reactionIndex] - factor = randomInput*uncertaintyFactor - - + factor = randomInput * uncertaintyFactor + # The rate is loguniform in k - rxn.kinetics.changeRate(10**factor) + rxn.kinetics.changeRate(10 ** factor) self.cantera.modifyReactionKinetics(reactionIndex, rxn) - - def scaleToThermo(self,randomInput, uncertaintyFactor, speciesIndex): + def scaleToThermo(self, randomInput, uncertaintyFactor, speciesIndex): """ This function takes a random normal input X = Unif(-1,1) and scales the thermodynamics for a species to that value, given that the thermo has a uniform distribution G = Unif(-Gmin,Gmax) @@ -286,12 +311,12 @@ def scaleToThermo(self,randomInput, uncertaintyFactor, speciesIndex): """ species = self.cantera.speciesList[speciesIndex] - deltaH = randomInput*uncertaintyFactor*4184.0 # Convert kcal/mol to J/mol - + deltaH = randomInput * uncertaintyFactor * 4184.0 # Convert kcal/mol to J/mol + species.thermo.changeBaseEnthalpy(deltaH) - self.cantera.modifySpeciesThermo(speciesIndex, species, useChemkinIdentifier = True) - - + self.cantera.modifySpeciesThermo(speciesIndex, species, useChemkinIdentifier=True) + + class ReactorPCEFactory: """ This class uses MUQ to generate adaptive Polynomial Chaos Expansions for global uncertainty analysis in chemical reaction systems. @@ -305,41 +330,41 @@ class ReactorPCEFactory: 5. Create EvaluateImpl function within model class that runs simulation based on reactor conditions through Cantera 6. Perform PCE analysis of desired outputs """ - - def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, gUncertainty, correlated=False): - - + + def __init__(self, cantera, outputSpeciesList, kParams, kUncertainty, gParams, gUncertainty, correlated=False, logx=True): + self.reactorMod = ReactorModPiece(cantera=cantera, - outputSpeciesList=outputSpeciesList, - kParams=kParams, - kUncertainty = kUncertainty, - gParams = gParams, - gUncertainty = gUncertainty, - correlated = correlated, - ) - - + outputSpeciesList=outputSpeciesList, + kParams=kParams, + kUncertainty=kUncertainty, + gParams=gParams, + gUncertainty=gUncertainty, + correlated=correlated, + logx=logx, + ) + # Define the polynomials and quadrature rules in each dimension using a VariableCollection object. # We can do this directly using the classes from libmuqUtilities. Build the PCE factory for the ReactorModPiece this way. # Uniform random variables used chemical kinetics uncertainty propagation uses Legendre polynomials # We select the Gauss-Patterson quadrature as it is recommended as the fastest in the Patrick Conrad, Youssef Marzouk paper - + # Select the polynomial and quadrature families polyFamily = LegendrePolynomials1DRecursive() quadFamily = GaussPattersonQuadrature1D() - + # Create a random variable collection for each of the uncertain variables varCollection = VariableCollection() for i, rxnIndex in enumerate(kParams): - varCollection.PushVariable("k{0}".format(i+1), polyFamily, quadFamily) + varCollection.PushVariable("k{0}".format(i + 1), polyFamily, quadFamily) for i, speciesIndex in enumerate(gParams): - varCollection.PushVariable("G{0}".format(i+1), polyFamily, quadFamily) - + varCollection.PushVariable("G{0}".format(i + 1), polyFamily, quadFamily) + # Initialize the PCE Factory - self.factory = SmolyakPCEFactory(varCollection, self.reactorMod) - + self.factory = SmolyakPCEFactory(varCollection, self.reactorMod) + self.pce = None - + self.logx = logx + def generatePCE(self, runTime=None, startOrder=2, tolerance=None, fixedTerms=False): """ Generate the PCEs adaptively. There are three methods for doing so. @@ -348,28 +373,28 @@ def generatePCE(self, runTime=None, startOrder=2, tolerance=None, fixedTerms=Fal Option 2: Adaptively construct PCE to error tolerance Option 3: Used a fixed order, and (optionally) adapt later. """ - + # Also monitor the amount of time it takes start_time = time() if runTime: # Option 1: Adaptive for a pre-specified amount of time - self.pce = self.factory.StartAdaptiveTimed(startOrder,runTime) + self.pce = self.factory.StartAdaptiveTimed(startOrder, runTime) elif tolerance: # Option 2: adaptively construct PCE to error tolerance - self.pce = self.factory.StartAdaptiveToTolerance(startOrder,tolerance) + self.pce = self.factory.StartAdaptiveToTolerance(startOrder, tolerance) elif fixedTerms: # Option 3: Used a fixed order, and (optionally) adapt later self.pce = self.factory.StartFixedTerms(startOrder) - # # Optionally adapt to tolerance later: - # pce = self.AdaptToTolerance(tolerance) + # # Optionally adapt to tolerance later: + # pce = self.AdaptToTolerance(tolerance) else: raise Exception('Must have at least one chosen method') - + end_time = time() time_taken = end_time - start_time - print 'Polynomial Chaos Expansion construction took {0:2f} seconds.'.format(time_taken) - - def compareOutput(self, testPoint): + logging.info('Polynomial Chaos Expansion construction took {0:2f} seconds.'.format(time_taken)) + + def compareOutput(self, testPoint, log=True): """ Evaluate the PCEs against what the real output might give for a test point. testPoint is an array of all the values in terms of factor of f @@ -377,29 +402,38 @@ def compareOutput(self, testPoint): Returns a tuple containing the (true output mole fractions, pce output mole fractions) evaluated at the test point. """ - + trueOutput = self.reactorMod.Evaluate([testPoint]) pceOutput = self.pce.Evaluate(testPoint) - + reactorMod = self.reactorMod - + + output = '' for i in range(reactorMod.numConditions): - print 'Condition {}'.format(i+1) - print '=======================================================' - print str(reactorMod.cantera.conditions[i]) - print '' - print 'Condition {} Mole Fractions Evaluated at Test Point'.format(i+1) - print '========================================' - print 'Species True output PCE output' - print '========================================' + output += """============================================================ +Condition {0} +------------------------------------------------------------ +{1!s} +============================================================ +Condition {0} {2}Mole Fractions Evaluated at Test Point +------------------------------------------------------------ +Species True Output PCE Output +------------------------------------------------------------ +""".format(i + 1, reactorMod.cantera.conditions[i], 'Log ' if self.logx else '') + for j, outputSpecies in enumerate(reactorMod.outputSpeciesList): - outputIndex = i*reactorMod.numOutputSpecies+j - print '{0:10} {1:11.2f} {2:14.2f}'.format(outputSpecies.toChemkin(),trueOutput[outputIndex],pceOutput[outputIndex]) - print '' - + outputIndex = i * reactorMod.numOutputSpecies + j + output += '{0:<20}{1:>20.3f}{2:>20.3f}\n'.format(outputSpecies.toChemkin(), trueOutput[outputIndex], pceOutput[outputIndex]) + output += '============================================================\n' + + if log: + logging.info(output) + else: + print(output) + return trueOutput, pceOutput - - def analyzeResults(self): + + def analyzeResults(self, log=True): """ Obtain the results: the prediction mean and variance, as well as the global sensitivity indices Returns a tuple containing the following statistics @@ -409,87 +443,87 @@ def analyzeResults(self): reactorMod = self.reactorMod pce = self.pce # Compute the mean and variance for each of the uncertain parameters - mean = numpy.array(pce.ComputeMean()) - - var = numpy.array(pce.ComputeVariance()) - stddev = numpy.sqrt(var) - stddev_percent = stddev/mean*100.0 - - - + mean = np.array(pce.ComputeMean()) + + var = np.array(pce.ComputeVariance()) + stddev = np.sqrt(var) + stddev_percent = stddev / mean * 100.0 + cov = pce.ComputeCovariance() - # print "Covariance = ", cov - - + # Extract the global sensitivity indices - mainSens = numpy.array(pce.ComputeAllMainSensitivityIndices()) - totalSens = numpy.array(pce.ComputeAllSobolTotalSensitivityIndices()) - - + mainSens = np.array(pce.ComputeAllMainSensitivityIndices()) + totalSens = np.array(pce.ComputeAllSobolTotalSensitivityIndices()) + + output = '' for i in range(reactorMod.numConditions): - - print 'Condition {}'.format(i+1) - print '=======================================================' - print str(reactorMod.cantera.conditions[i]) - - print '' - print 'Condition {} Mole Fractions'.format(i+1) - print '==============================================' - print 'Species Mean Stddev Stddev (%)' - print '==============================================' + output += """============================================================ +Condition {0} +------------------------------------------------------------ +{1!s} +============================================================ +Condition {0} {2}Mole Fractions +------------------------------------------------------------ +Species Mean Stddev Stddev (%) +------------------------------------------------------------ +""".format(i + 1, reactorMod.cantera.conditions[i], 'Log ' if self.logx else '') + for j, outputSpecies in enumerate(reactorMod.outputSpeciesList): - outputIndex = i*reactorMod.numOutputSpecies+j - print '{0:10} {1:10.3e} {2:10.3e} {3:10.3f}'.format(outputSpecies.toChemkin(), - mean[outputIndex], - stddev[outputIndex], - stddev_percent[outputIndex]) - print '' - + outputIndex = i * reactorMod.numOutputSpecies + j + output += '{0:<15}{1:>15.3e}{2:>15.3e}{3:>15.3f}\n'.format(outputSpecies.toChemkin(), + mean[outputIndex], + stddev[outputIndex], + stddev_percent[outputIndex]) + output += '============================================================\n\n' + if reactorMod.kParams: - print '' - print 'Condition {} Reaction Sensitivities'.format(i+1) - print '===============================================================================' - print 'Description sens_main sens_total' - print '===============================================================================' + output += """==================================================================================================== +Condition {0} Reaction Rate Sensitivity Indices +---------------------------------------------------------------------------------------------------- +Description sens_main sens_total +""".format(i + 1) + for j, outputSpecies in enumerate(reactorMod.outputSpeciesList): - outputIndex = i*reactorMod.numOutputSpecies+j + output += '----------------------------------------------------------------------------------------------------\n' + outputIndex = i * reactorMod.numOutputSpecies + j for k, descriptor in enumerate(reactorMod.kParams): - parameterIndex=k + parameterIndex = k if not reactorMod.correlated: description = 'dln[{0}]/dln[{1}]'.format(outputSpecies.toChemkin(), - reactorMod.cantera.reactionList[descriptor].toChemkin(kinetics=False), - ) + reactorMod.cantera.reactionList[descriptor].toChemkin(kinetics=False)) else: - description = 'dln[{0}]/dln[{1}]'.format(outputSpecies.toChemkin(), - descriptor, - ) - print '{0:55} {1:10.3f} {2:10.3f}'.format(description, - mainSens[outputIndex][parameterIndex], - totalSens[outputIndex][parameterIndex], - ) + description = 'dln[{0}]/dln[{1}]'.format(outputSpecies.toChemkin(), descriptor) + + output += '{0:<70}{1:>14.3f}%{2:>14.3f}%\n'.format(description, + 100 * mainSens[outputIndex][parameterIndex], + 100 * totalSens[outputIndex][parameterIndex]) + output += '====================================================================================================\n\n' + if reactorMod.gParams: - print '' - print 'Condition {} Thermo Sensitivities'.format(i+1) - print '===========================================================' - print 'Description sens_main sens_total' - print '===========================================================' + output += """==================================================================================================== +Condition {0} Thermochemistry Sensitivity Indices +---------------------------------------------------------------------------------------------------- +Description sens_main sens_total +""".format(i + 1) for j, outputSpecies in enumerate(reactorMod.outputSpeciesList): - outputIndex = i*reactorMod.numOutputSpecies+j - + output += '----------------------------------------------------------------------------------------------------\n' + outputIndex = i * reactorMod.numOutputSpecies + j for g, descriptor in enumerate(reactorMod.gParams): - parameterIndex = len(reactorMod.kParams)+g + parameterIndex = len(reactorMod.kParams) + g if not reactorMod.correlated: description = 'dln[{0}]/dG[{1}]'.format(outputSpecies.toChemkin(), - reactorMod.cantera.speciesList[descriptor].toChemkin(),) + reactorMod.cantera.speciesList[descriptor].toChemkin()) else: - description = 'dln[{0}]/dG[{1}]'.format(outputSpecies.toChemkin(), - descriptor) - - print '{0:35} {1:10.3f} {2:10.3f}'.format(description, - mainSens[outputIndex][parameterIndex], - totalSens[outputIndex][parameterIndex], - ) - print '' - + description = 'dln[{0}]/dG[{1}]'.format(outputSpecies.toChemkin(), descriptor) + + output += '{0:<70}{1:>14.3f}%{2:>14.3f}%\n'.format(description, + 100 * mainSens[outputIndex][parameterIndex], + 100 * totalSens[outputIndex][parameterIndex]) + output += '====================================================================================================\n\n' + + if log: + logging.info(output) + else: + print(output) + return mean, var, cov, mainSens, totalSens - diff --git a/rmgpy/tools/observablesRegression.py b/rmgpy/tools/observablesRegression.py index f0e851fc60..6f615ffd02 100644 --- a/rmgpy/tools/observablesRegression.py +++ b/rmgpy/tools/observablesRegression.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/plot.py b/rmgpy/tools/plot.py index 80c77e76f2..cace46a0ea 100644 --- a/rmgpy/tools/plot.py +++ b/rmgpy/tools/plot.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -28,14 +28,54 @@ # # ############################################################################### +import os + import matplotlib as mpl # Force matplotlib to not use any Xwindows backend. # This must be called before pylab, matplotlib.pyplot, or matplotlib.backends is imported mpl.use('Agg') import matplotlib.pyplot as plt -from rmgpy.tools.data import GenericData import numpy - + +from rmgpy.tools.data import GenericData + + +def plot_sensitivity(outputDirectory, reactionSystemIndex, sensitiveSpeciesList, number=10, fileformat='.png'): + """ + A function for plotting the top reaction thermo sensitivities (the number is + inputted as the variable `number`) in bar plot format. + To be called after running a simulation on a particular reactionSystem. + """ + + for species in sensitiveSpeciesList: + csvFile = os.path.join( + outputDirectory, + 'solver', + 'sensitivity_{0}_SPC_{1}.csv'.format( + reactionSystemIndex + 1, species.index + ) + ) + + reactionPlotFile = os.path.join( + outputDirectory, + 'solver', + 'sensitivity_{0}_SPC_{1}_reactions'.format( + reactionSystemIndex + 1, species.index + ) + fileformat + ) + + thermoPlotFile = os.path.join( + outputDirectory, + 'solver', + 'sensitivity_{0}_SPC_{1}_thermo'.format( + reactionSystemIndex + 1, species.index + ) + fileformat + ) + + ReactionSensitivityPlot(csvFile=csvFile, numReactions=number).barplot(reactionPlotFile) + ThermoSensitivityPlot(csvFile=csvFile, numSpecies=number).barplot(thermoPlotFile) + + def parseCSVData(csvFile): """ This function parses a typical csv file outputted from a simulation or @@ -96,18 +136,19 @@ def parseCSVData(csvFile): rxn = data.label.split()[1] index = data.label.split()[0][:-2].rpartition('dln[k')[2] data.reaction = rxn - data.index = index + data.index = int(index) elif thermoSensPattern.search(data.label): species = data.label[:-1].rpartition('dG[')[2] data.species = species if indexPattern.search(species): - data.index = species[:-1].rpartition('(')[2] + data.index = int(species[:-1].rpartition('(')[2]) dataList.append(data) return time, dataList + def findNearest(array, value): """ Returns the index of the closest value in a sorted array @@ -115,6 +156,7 @@ def findNearest(array, value): idx = (numpy.abs(array-value)).argmin() return idx + def linearlyInterpolatePoint(xArray, yArray, xValue): """ Returns the interpolated yValue for given xValue using data from the two sorted arrays: @@ -141,6 +183,7 @@ def linearlyInterpolatePoint(xArray, yArray, xValue): yValue=yArray[lowerIndex]+dydx*(xValue-xArray[lowerIndex]) return yValue + class GenericPlot(object): """ A generic plotting class that can be extended to plot other things. @@ -490,7 +533,10 @@ def uncertaintyPlot(self, totalVariance, t=None, filename=''): newYVar = newYVar[:self.numReactions] GenericPlot(xVar=None, yVar=newYVar, xlabel ="Uncertainty Contribution (%)").barplot(filename=filename) - + + return reactionUncertainty + + class ThermoSensitivityPlot(GenericPlot): """ A class for plotting the top sensitivities to a thermo DeltaG value of species within the model. @@ -598,3 +644,5 @@ def uncertaintyPlot(self, totalVariance, t=None, filename=''): newYVar.sort(key=lambda x: abs(x.data[0]), reverse = True) newYVar = newYVar[:self.numSpecies] GenericPlot(xVar=None, yVar=newYVar, xlabel ="Uncertainty Contribution (%)").barplot(filename=filename) + + return thermoUncertainty diff --git a/rmgpy/tools/regression.py b/rmgpy/tools/regression.py index 716f4163a2..120dd32f9f 100644 --- a/rmgpy/tools/regression.py +++ b/rmgpy/tools/regression.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -58,10 +58,10 @@ def readInputFile(path): full_path = os.path.abspath(os.path.expandvars(path)) try: f = open(full_path) - except IOError, e: + except IOError: logging.error('The input file "{0}" could not be opened.'.format(full_path)) logging.info('Check that the file exists and that you have read access.') - raise e + raise logging.info('Reading input file "{0}"...'.format(full_path)) logging.info(f.read()) @@ -82,7 +82,7 @@ def readInputFile(path): try: exec f in global_context, local_context - except (NameError, TypeError, SyntaxError), e: + except (NameError, TypeError, SyntaxError) as e: logging.error('The input file "{0}" was invalid:'.format(full_path)) logging.exception(e) raise diff --git a/rmgpy/tools/regressionTest.py b/rmgpy/tools/regressionTest.py index 6fe0a102de..22cf2370b3 100644 --- a/rmgpy/tools/regressionTest.py +++ b/rmgpy/tools/regressionTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/simulate.py b/rmgpy/tools/simulate.py index 1f47670ed9..938700de12 100644 --- a/rmgpy/tools/simulate.py +++ b/rmgpy/tools/simulate.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -32,49 +32,14 @@ import logging from time import time +import rmgpy.util as util +from rmgpy.kinetics.diffusionLimited import diffusionLimiter from rmgpy.rmg.listener import SimulationProfileWriter, SimulationProfilePlotter -from .loader import loadRMGJob -import rmgpy.util as util -from rmgpy.tools.plot import ReactionSensitivityPlot, ThermoSensitivityPlot +from rmgpy.rmg.main import initializeLog from rmgpy.rmg.settings import ModelSettings from rmgpy.solver.liquid import LiquidReactor -from rmgpy.kinetics.diffusionLimited import diffusionLimiter - -def plot_sensitivity(outputDirectory, reactionSystemIndex, sensitiveSpeciesList, number=10, fileformat='.png'): - """ - A function for plotting the top reaction thermo sensitivities (the number is - inputted as the variable `number`) in bar plot format. - To be called after running a simulation on a particular reactionSystem. - """ - - for species in sensitiveSpeciesList: - csvFile = os.path.join( - outputDirectory, - 'solver', - 'sensitivity_{0}_SPC_{1}.csv'.format( - reactionSystemIndex + 1, species.index - ) - ) - - reactionPlotFile = os.path.join( - outputDirectory, - 'solver', - 'sensitivity_{0}_SPC_{1}_reactions'.format( - reactionSystemIndex + 1, species.index - ) + fileformat - ) - - thermoPlotFile = os.path.join( - outputDirectory, - 'solver', - 'sensitivity_{0}_SPC_{1}_thermo'.format( - reactionSystemIndex + 1, species.index - ) + fileformat - ) - - ReactionSensitivityPlot(csvFile=csvFile, numReactions=number).barplot(reactionPlotFile) - ThermoSensitivityPlot(csvFile=csvFile, numSpecies=number).barplot(thermoPlotFile) - +from rmgpy.tools.loader import loadRMGJob +from rmgpy.tools.plot import plot_sensitivity def simulate(rmg, diffusionLimited=True): @@ -122,6 +87,9 @@ def simulate(rmg, diffusionLimited=True): # Store constant species indices if reactionSystem.constSPCNames is not None: reactionSystem.get_constSPCIndices(rmg.reactionModel.core.species) + elif rmg.uncertainty is not None: + rmg.verboseComments = True + rmg.loadDatabase() reactionSystem.simulate( coreSpecies=rmg.reactionModel.core.species, @@ -139,14 +107,20 @@ def simulate(rmg, diffusionLimited=True): if reactionSystem.sensitiveSpecies: plot_sensitivity(rmg.outputDirectory, index, reactionSystem.sensitiveSpecies) + rmg.run_uncertainty_analysis() + def run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=True, checkDuplicates=True): """ Runs a standalone simulation of RMG. Runs sensitivity analysis if sensitive species are given. + Also runs uncertainty analysis if uncertainty options block is present in input file. + diffusionLimited=True implies that if it is a liquid reactor diffusion limitations will be enforced otherwise they will not be in a liquid reactor """ - + output_dir = os.path.abspath(os.path.dirname(inputFile)) + initializeLog(logging.INFO, os.path.join(output_dir, 'simulate.log')) + rmg = loadRMGJob(inputFile, chemkinFile, dictFile, generateImages=False, checkDuplicates=checkDuplicates) start_time = time() @@ -154,4 +128,4 @@ def run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=True, chec simulate(rmg,diffusionLimited) end_time = time() time_taken = end_time - start_time - print "Simulation took {0} seconds".format(time_taken) + logging.info("Simulation took {0} seconds".format(time_taken)) diff --git a/rmgpy/tools/simulateTest.py b/rmgpy/tools/simulateTest.py index d43c535931..fedeabd671 100644 --- a/rmgpy/tools/simulateTest.py +++ b/rmgpy/tools/simulateTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/testGenerateReactions.py b/rmgpy/tools/testGenerateReactions.py index 7869936a8e..590f16d216 100644 --- a/rmgpy/tools/testGenerateReactions.py +++ b/rmgpy/tools/testGenerateReactions.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/tools/uncertainty.py b/rmgpy/tools/uncertainty.py index f38b79901a..a09cc376ae 100644 --- a/rmgpy/tools/uncertainty.py +++ b/rmgpy/tools/uncertainty.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -29,16 +29,20 @@ ############################################################################### import os -import numpy -import rmgpy.util as util + +import numpy as np + +import rmgpy.util as util from rmgpy.species import Species from rmgpy.tools.plot import * -from rmgpy.tools. data import GenericData +from rmgpy.tools.data import GenericData + class ThermoParameterUncertainty: """ This class is an engine that generates the species uncertainty based on its thermo sources. """ + def __init__(self, dG_library=1.5, dG_QM=3.0, dG_GAV=1.5, dG_group=0.10): """ Initialize the different uncertainties dG_library, dG_QM, dG_GAV, and dG_other with set values @@ -51,7 +55,7 @@ def __init__(self, dG_library=1.5, dG_QM=3.0, dG_GAV=1.5, dG_group=0.10): self.dG_QM = dG_QM self.dG_GAV = dG_GAV self.dG_group = dG_group - + def getUncertaintyValue(self, source): """ Retrieve the uncertainty value in kcal/mol when the source of the thermo of a species is given. @@ -65,8 +69,8 @@ def getUncertaintyValue(self, source): dG += self.dG_GAV # Add a fixed uncertainty for the GAV method for groupType, groupEntries in source['GAV'].iteritems(): groupWeights = [groupTuple[-1] for groupTuple in groupEntries] - dG += numpy.sum([weight*self.dG_group for weight in groupWeights]) - + dG += np.sum([weight * self.dG_group for weight in groupWeights]) + return dG def getPartialUncertaintyValue(self, source, corrSourceType, corrParam=None, corrGroupType=None): @@ -96,14 +100,14 @@ def getPartialUncertaintyValue(self, source, corrSourceType, corrParam=None, cor groupList = source['GAV'][corrGroupType] for group, weight in groupList: if group == corrParam: - return weight*self.dG_group - + return weight * self.dG_group + elif corrSourceType == 'Estimation': if 'GAV' in source: return self.dG_GAV else: raise Exception('Thermo correlated source must be GAV, QM, Library, or Estimation') - + # If we get here, it means the correlated parameter was not found return None @@ -114,15 +118,16 @@ def getUncertaintyFactor(self, source): This is equivalent to sqrt(3)*dG in a uniform uncertainty interval """ dG = self.getUncertaintyValue(source) - f = numpy.sqrt(3)*dG - - - + f = np.sqrt(3) * dG + + class KineticParameterUncertainty: """ This class is an engine that generates the reaction uncertainty based on its kinetic sources. """ - def __init__(self, dlnk_library=0.5, dlnk_training=0.5, dlnk_pdep=2.0, dlnk_family=1.0, dlnk_nonexact=3.5, dlnk_rule=0.5): + + def __init__(self, dlnk_library=0.5, dlnk_training=0.5, dlnk_pdep=2.0, dlnk_family=1.0, dlnk_nonexact=3.5, + dlnk_rule=0.5): """ Initialize the different uncertainties dlnk @@ -143,38 +148,38 @@ def getUncertaintyValue(self, source): dlnk = 0.0 if 'Library' in source: # Should be a single library reaction source - dlnk +=self.dlnk_library + dlnk += self.dlnk_library elif 'PDep' in source: # Should be a single pdep reaction source - dlnk +=self.dlnk_pdep + dlnk += self.dlnk_pdep elif 'Training' in source: # Should be a single training reaction # Although some training entries may be used in reverse, # We still consider the kinetics to be directly dependent - dlnk +=self.dlnk_training + dlnk += self.dlnk_training elif 'Rate Rules' in source: familyLabel = source['Rate Rules'][0] sourceDict = source['Rate Rules'][1] exact = sourceDict['exact'] ruleWeights = [ruleTuple[-1] for ruleTuple in sourceDict['rules']] trainingWeights = [trainingTuple[-1] for trainingTuple in sourceDict['training']] - - dlnk += self.dlnk_family**2 + + dlnk += self.dlnk_family ** 2 N = len(ruleWeights) + len(trainingWeights) if not exact: # nonexactness contribution increases as N increases - dlnk += numpy.log10(N+1)*self.dlnk_nonexact - + dlnk += np.log10(N + 1) * self.dlnk_nonexact + # Add the contributions from rules - dlnk += numpy.sum([weight*self.dlnk_rule for weight in ruleWeights]) + dlnk += np.sum([weight * self.dlnk_rule for weight in ruleWeights]) # Add the contributions from training # Even though these source from training reactions, we actually # use the uncertainty for rate rules, since these are now approximations # of the original reaction. We consider these to be independent of original the training # parameters because the rate rules may be reversing the training reactions, # which leads to more complicated dependence - dlnk += numpy.sum([weight*self.dlnk_rule for weight in trainingWeights]) - + dlnk += np.sum([weight * self.dlnk_rule for weight in trainingWeights]) + return dlnk def getPartialUncertaintyValue(self, source, corrSourceType, corrParam=None, corrFamily=None): @@ -196,11 +201,11 @@ def getPartialUncertaintyValue(self, source, corrSourceType, corrParam=None, cor if rules: for ruleEntry, weight in rules: if corrParam == ruleEntry: - return weight*self.dlnk_rule + return weight * self.dlnk_rule if training: for ruleEntry, trainingEntry, weight in training: if corrParam == ruleEntry: - return weight*self.dlnk_rule + return weight * self.dlnk_rule # Writing it this way in the function is not the most efficient, but makes it easy to use, and # testing a few if statements is not too costly @@ -221,7 +226,7 @@ def getPartialUncertaintyValue(self, source, corrSourceType, corrParam=None, cor elif corrSourceType == 'Estimation': # Return all the uncorrelated uncertainty associated with using an estimation scheme - + if 'Rate Rules' in source: sourceDict = source['Rate Rules'][1] exact = sourceDict['exact'] @@ -231,14 +236,14 @@ def getPartialUncertaintyValue(self, source, corrSourceType, corrParam=None, cor N = len(sourceDict['rules']) + len(sourceDict['training']) if not exact: # nonexactness contribution increases as N increases - dlnk += numpy.log10(N+1)*self.dlnk_nonexact + dlnk += np.log10(N + 1) * self.dlnk_nonexact return dlnk else: raise Exception('Kinetics correlated source must be Rate Rules, Library, PDep, Training, or Estimation') - + # If we get here, it means that we did not find the correlated parameter in the source return None - + def getUncertaintyFactor(self, source): """ Retrieve the uncertainty factor f when the source of the reaction kinetics are given. @@ -246,7 +251,8 @@ def getUncertaintyFactor(self, source): This is equivalent to sqrt(3)/ln(10) * dlnk in a uniform uncertainty interval """ dlnk = self.getUncertaintyValue(source) - f = numpy.sqrt(3)/numpy.log(10)*dlnk + f = np.sqrt(3) / np.log(10) * dlnk + class Uncertainty: """ @@ -261,8 +267,8 @@ def __init__(self, speciesList=None, reactionList=None, outputDirectory=''): `outputDirectoy`: directory path for saving output files from the analyses """ self.database = None - self.speciesList = speciesList - self.reactionList = reactionList + self.speciesList = speciesList + self.reactionList = reactionList self.speciesSourcesDict = None self.reactionSourcesDict = None self.allThermoSources = None @@ -270,15 +276,18 @@ def __init__(self, speciesList=None, reactionList=None, outputDirectory=''): self.thermoInputUncertainties = None self.kineticInputUncertainties = None self.outputDirectory = outputDirectory if outputDirectory else os.getcwd() - + + # For extra species needed for correlated analysis but not in model + self.extraSpecies = [] + # Make output directory if it does not yet exist: if not os.path.exists(self.outputDirectory): try: os.makedirs(self.outputDirectory) except: raise Exception('Uncertainty output directory could not be created.') - - def loadDatabase(self, kineticsFamilies='all',kineticsDepositories=None,thermoLibraries=None, reactionLibraries=None): + + def loadDatabase(self, kineticsFamilies='all', kineticsDepositories=None, thermoLibraries=None, reactionLibraries=None): """ This function loads a single copy of the RMGDatabase with full verbose averaging of the rate rule to trace kinetics sources. @@ -286,30 +295,28 @@ def loadDatabase(self, kineticsFamilies='all',kineticsDepositories=None,thermoLi By default, this function loads all the kinetics families, only the training kinetics depository, the primaryThermoLibrary, and no reaction libraries. """ - from rmgpy.data.rmg import RMGDatabase + from rmgpy.data.rmg import RMGDatabase from rmgpy import settings - + if not kineticsDepositories: kineticsDepositories = ['training'] if not thermoLibraries: thermoLibraries = ['primaryThermoLibrary'] if not reactionLibraries: reactionLibraries = [] - - + self.database = RMGDatabase() - self.database.load(settings['database.directory'], - kineticsFamilies=kineticsFamilies, - kineticsDepositories=kineticsDepositories, - thermoLibraries=thermoLibraries, - reactionLibraries=reactionLibraries, - ) - - + self.database.load( + settings['database.directory'], + kineticsFamilies=kineticsFamilies, + kineticsDepositories=kineticsDepositories, + thermoLibraries=thermoLibraries, + reactionLibraries=reactionLibraries, + ) + # Prepare the database by loading training reactions but not averaging the rate rules for familyLabel, family in self.database.kinetics.families.iteritems(): family.addKineticsRulesFromTrainingSet(thermoDatabase=self.database.thermo) - family.fillKineticsRulesByAveragingUp(verbose=True) def loadModel(self, chemkinPath, dictionaryPath, transportPath=None): @@ -329,13 +336,13 @@ def loadModel(self, chemkinPath, dictionaryPath, transportPath=None): dictionaryPath=dictionaryPath, transportPath=transportPath) - def retrieveSaturatedSpeciesFromList(self,species): + def retrieveSaturatedSpeciesFromList(self, species): """ Given a radical `species`, this function retrieves the saturated species objects from a list of species objects and returns the saturated species object along with a boolean that indicates if the species is not part of the model (True->not in the model, False->in the model) """ - + molecule = species.molecule[0] assert molecule.isRadical(), "Method only valid for radicals." saturatedStruct = molecule.copy(deep=True) @@ -343,16 +350,16 @@ def retrieveSaturatedSpeciesFromList(self,species): for otherSpecies in self.speciesList: if otherSpecies.isIsomorphic(saturatedStruct): return otherSpecies, False - - #couldn't find saturated species in the model, try libraries + + # couldn't find saturated species in the model, try libraries newSpc = Species(molecule=[saturatedStruct]) thermo = self.database.thermo.getThermoDataFromLibraries(newSpc) - + if thermo is not None: newSpc.thermo = thermo self.speciesList.append(newSpc) return newSpc, True - else: + else: raise Exception('Could not retrieve saturated species form of {0} from the species list'.format(species)) def extractSourcesFromModel(self): @@ -361,43 +368,43 @@ def extractSourcesFromModel(self): Must be done after loading model and database to work. """ self.speciesSourcesDict = {} - ignoreSpcs = [] for species in self.speciesList: - if not species in ignoreSpcs: + if species not in self.extraSpecies: source = self.database.thermo.extractSourceFromComments(species) - + # Now prep the source data # Do not alter the GAV information, but reassign QM and Library sources to the species indices that they came from if len(source.keys()) == 1: # The thermo came from a single source, so we know it comes from a value describing the exact species if 'Library' in source: - source['Library'] = self.speciesList.index(species) # Use just the species index in self.speciesList, for better shorter printouts when debugging + # Use just the species index in self.speciesList, for better shorter printouts when debugging + source['Library'] = self.speciesList.index(species) if 'QM' in source: source['QM'] = self.speciesList.index(species) - + elif len(source.keys()) == 2: - # The thermo has two sources, which indicates it's an HBI correction on top of a library or QM value. We must retrieve the original - # saturated molecule's thermo instead of using the radical species as the source of thermo - saturatedSpecies,ignoreSpc = self.retrieveSaturatedSpeciesFromList(species) - - if ignoreSpc: #this is saturated species that isn't in the actual model - ignoreSpcs.append(saturatedSpecies) - + # The thermo has two sources, which indicates it's an HBI correction on top of a library or QM value. + # We must retrieve the original saturated molecule's thermo instead of using the radical species as the source of thermo + saturatedSpecies, ignoreSpc = self.retrieveSaturatedSpeciesFromList(species) + + if ignoreSpc: # this is saturated species that isn't in the actual model + self.extraSpecies.append(saturatedSpecies) + if 'Library' in source: source['Library'] = self.speciesList.index(saturatedSpecies) if 'QM' in source: source['QM'] = self.speciesList.index(saturatedSpecies) else: raise Exception('Source of thermo should not use more than two sources out of QM, Library, or GAV.') - + self.speciesSourcesDict[species] = source - + self.reactionSourcesDict = {} for reaction in self.reactionList: source = self.database.kinetics.extractSourceFromComments(reaction) # Prep the source data - # Consider any library or PDep reaction to be an independent parameter for now and assign the source to the index of the - # reaction within self.reactionList + # Consider any library or PDep reaction to be an independent parameter for now + # and assign the source to the index of the reaction within self.reactionList if 'Library' in source: source['Library'] = self.reactionList.index(reaction) elif 'PDep' in source: @@ -411,46 +418,45 @@ def extractSourcesFromModel(self): else: raise Exception('Source of kinetics must be either Library, PDep, Training, or Rate Rules') self.reactionSourcesDict[reaction] = source - - for spc in ignoreSpcs: + + for spc in self.extraSpecies: self.speciesList.remove(spc) - + def compileAllSources(self): """ Compile two dictionaries composed of all the thermo and kinetic sources. Must be performed after extractSourcesFromModel function """ # Account for all the thermo sources - allThermoSources = {'GAV':{}, 'Library':set(), 'QM':set()} + allThermoSources = {'GAV': {}, 'Library': set(), 'QM': set()} for source in self.speciesSourcesDict.values(): if 'GAV' in source: for groupType in source['GAV'].keys(): groupEntries = [groupTuple[0] for groupTuple in source['GAV'][groupType]] - if not groupType in allThermoSources['GAV']: + if groupType not in allThermoSources['GAV']: allThermoSources['GAV'][groupType] = set(groupEntries) else: allThermoSources['GAV'][groupType].update(groupEntries) if 'Library' in source: - allThermoSources['Library'].add(source['Library']) + allThermoSources['Library'].add(source['Library']) if 'QM' in source: - allThermoSources['QM'].add(source['QM']) + allThermoSources['QM'].add(source['QM']) - - # Convert to lists + # Convert to lists self.allThermoSources = {} self.allThermoSources['Library'] = list(allThermoSources['Library']) self.allThermoSources['QM'] = list(allThermoSources['QM']) self.allThermoSources['GAV'] = {} for groupType in allThermoSources['GAV'].keys(): self.allThermoSources['GAV'][groupType] = list(allThermoSources['GAV'][groupType]) - + # Account for all the kinetics sources - allKineticSources = {'Rate Rules':{}, 'Training':{}, 'Library':[], 'PDep':[]} + allKineticSources = {'Rate Rules': {}, 'Training': {}, 'Library': [], 'PDep': []} for source in self.reactionSourcesDict.values(): if 'Training' in source: familyLabel = source['Training'][0] trainingEntry = source['Training'][1] - if not familyLabel in allKineticSources['Training']: + if familyLabel not in allKineticSources['Training']: allKineticSources['Training'][familyLabel] = set([trainingEntry]) else: allKineticSources['Training'][familyLabel].add(trainingEntry) @@ -465,7 +471,7 @@ def compileAllSources(self): training = sourceDict['training'] if rules: ruleEntries = [ruleTuple[0] for ruleTuple in rules] - if not familyLabel in allKineticSources['Rate Rules']: + if familyLabel not in allKineticSources['Rate Rules']: allKineticSources['Rate Rules'][familyLabel] = set(ruleEntries) else: allKineticSources['Rate Rules'][familyLabel].update(ruleEntries) @@ -473,11 +479,11 @@ def compileAllSources(self): # Even though they are from training reactions, we consider the rate rules derived from the training # reactions to be noncorrelated, due to the fact that some may be reversed. trainingRules = [trainingTuple[0] for trainingTuple in training] # Pick the rate rule entries - if not familyLabel in allKineticSources['Rate Rules']: + if familyLabel not in allKineticSources['Rate Rules']: allKineticSources['Rate Rules'][familyLabel] = set(trainingRules) else: allKineticSources['Rate Rules'][familyLabel].update(trainingRules) - + self.allKineticSources = {} self.allKineticSources['Library'] = allKineticSources['Library'] self.allKineticSources['PDep'] = allKineticSources['PDep'] @@ -485,20 +491,23 @@ def compileAllSources(self): self.allKineticSources['Rate Rules'] = {} for familyLabel in allKineticSources['Rate Rules'].keys(): self.allKineticSources['Rate Rules'][familyLabel] = list(allKineticSources['Rate Rules'][familyLabel]) - + self.allKineticSources['Training'] = {} for familyLabel in allKineticSources['Training'].keys(): self.allKineticSources['Training'][familyLabel] = list(allKineticSources['Training'][familyLabel]) - - def assignParameterUncertainties(self, gParamEngine = ThermoParameterUncertainty(), kParamEngine = KineticParameterUncertainty(), correlated=False): + + def assignParameterUncertainties(self, gParamEngine=None, kParamEngine=None, correlated=False): """ Assign uncertainties based on the sources of the species thermo and reaction kinetics. """ - + if gParamEngine is None: + gParamEngine = ThermoParameterUncertainty() + if kParamEngine is None: + kParamEngine = KineticParameterUncertainty() + self.thermoInputUncertainties = [] self.kineticInputUncertainties = [] - for species in self.speciesList: if not correlated: dG = gParamEngine.getUncertaintyValue(self.speciesSourcesDict[species]) @@ -508,10 +517,13 @@ def assignParameterUncertainties(self, gParamEngine = ThermoParameterUncertainty dG = {} if 'Library' in source: pdG = gParamEngine.getPartialUncertaintyValue(source, 'Library', corrParam=source['Library']) - label = 'Library {}'.format(self.speciesList[source['Library']].toChemkin()) + try: + label = 'Library {}'.format(self.speciesList[source['Library']].toChemkin()) + except IndexError: + label = 'Library {}'.format(self.extraSpecies[source['Library'] - len(self.speciesList)].toChemkin()) dG[label] = pdG if 'QM' in source: - pdG = gParamEngine.getPartialUncertaintyValue(source, 'QM',corrParam=source['QM']) + pdG = gParamEngine.getPartialUncertaintyValue(source, 'QM', corrParam=source['QM']) label = 'QM {}'.format(self.speciesList[source['QM']].toChemkin()) dG[label] = pdG if 'GAV' in source: @@ -522,12 +534,11 @@ def assignParameterUncertainties(self, gParamEngine = ThermoParameterUncertainty dG[label] = pdG # We also know if there is group additivity used, there will be uncorrelated estimation error est_pdG = gParamEngine.getPartialUncertaintyValue(source, 'Estimation') - if est_pdG: + if est_pdG: label = 'Estimation {}'.format(species.toChemkin()) dG[label] = est_pdG self.thermoInputUncertainties.append(dG) - for reaction in self.reactionList: if not correlated: dlnk = kParamEngine.getUncertaintyValue(self.reactionSourcesDict[reaction]) @@ -541,40 +552,43 @@ def assignParameterUncertainties(self, gParamEngine = ThermoParameterUncertainty rules = sourceDict['rules'] training = sourceDict['training'] for ruleEntry, weight in rules: - dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Rate Rules', corrParam=ruleEntry, corrFamily=family) + dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Rate Rules', corrParam=ruleEntry, + corrFamily=family) label = '{} {}'.format(family, ruleEntry) - dlnk[label]=dplnk + dlnk[label] = dplnk for ruleEntry, trainingEntry, weight in training: - dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Rate Rules', corrParam=ruleEntry, corrFamily=family) + dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Rate Rules', corrParam=ruleEntry, + corrFamily=family) label = '{} {}'.format(family, ruleEntry) - dlnk[label]=dplnk + dlnk[label] = dplnk # There is also estimation error if rate rules are used est_dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Estimation') if est_dplnk: label = 'Estimation {}'.format(reaction.toChemkin(self.speciesList, kinetics=False)) - dlnk[label]=est_dplnk + dlnk[label] = est_dplnk elif 'PDep' in source: dplnk = kParamEngine.getPartialUncertaintyValue(source, 'PDep', source['PDep']) label = 'PDep {}'.format(reaction.toChemkin(self.speciesList, kinetics=False)) - dlnk[label]=dplnk + dlnk[label] = dplnk elif 'Library' in source: dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Library', source['Library']) label = 'Library {}'.format(reaction.toChemkin(self.speciesList, kinetics=False)) - dlnk[label]=dplnk + dlnk[label] = dplnk elif 'Training' in source: dplnk = kParamEngine.getPartialUncertaintyValue(source, 'Training', source['Training']) family = source['Training'][0] label = 'Training {} {}'.format(family, reaction.toChemkin(self.speciesList, kinetics=False)) - dlnk[label]=dplnk - + dlnk[label] = dplnk + self.kineticInputUncertainties.append(dlnk) - def sensitivityAnalysis(self, initialMoleFractions, sensitiveSpecies, T, P, terminationTime, sensitivityThreshold=1e-3, number=10, fileformat='.png'): + def sensitivityAnalysis(self, initialMoleFractions, sensitiveSpecies, T, P, terminationTime, + sensitivityThreshold=1e-3, number=10, fileformat='.png'): """ Run sensitivity analysis using the RMG solver in a single ReactionSystem object @@ -582,69 +596,69 @@ def sensitivityAnalysis(self, initialMoleFractions, sensitiveSpecies, T, P, term sensitiveSpecies is a list of sensitive Species objects number is the number of top species thermo or reaction kinetics desired to be plotted """ - - + from rmgpy.solver import SimpleReactor, TerminationTime from rmgpy.quantity import Quantity - from rmgpy.tools.simulate import plot_sensitivity from rmgpy.rmg.listener import SimulationProfileWriter, SimulationProfilePlotter from rmgpy.rmg.settings import ModelSettings, SimulatorSettings T = Quantity(T) P = Quantity(P) - termination=[TerminationTime(Quantity(terminationTime))] - + termination = [TerminationTime(Quantity(terminationTime))] + reactionSystem = SimpleReactor(T=T, P=P, initialMoleFractions=initialMoleFractions, termination=termination, sensitiveSpecies=sensitiveSpecies, sensitivityThreshold=sensitivityThreshold) - + # Create the csv worksheets for logging sensitivity util.makeOutputSubdirectory(self.outputDirectory, 'solver') sensWorksheet = [] reactionSystemIndex = 0 for spec in reactionSystem.sensitiveSpecies: - csvfilePath = os.path.join(self.outputDirectory, 'solver', 'sensitivity_{0}_SPC_{1}.csv'.format(reactionSystemIndex+1, spec.index)) + csvfilePath = os.path.join(self.outputDirectory, 'solver', + 'sensitivity_{0}_SPC_{1}.csv'.format(reactionSystemIndex + 1, spec.index)) sensWorksheet.append(csvfilePath) reactionSystem.attach(SimulationProfileWriter( - self.outputDirectory, reactionSystemIndex, self.speciesList)) + self.outputDirectory, reactionSystemIndex, self.speciesList)) reactionSystem.attach(SimulationProfilePlotter( self.outputDirectory, reactionSystemIndex, self.speciesList)) - - simulatorSettings = SimulatorSettings() #defaults - - modelSettings = ModelSettings() #defaults + + simulatorSettings = SimulatorSettings() # defaults + + modelSettings = ModelSettings() # defaults modelSettings.fluxToleranceMoveToCore = 0.1 modelSettings.fluxToleranceInterrupt = 1.0 modelSettings.fluxToleranceKeepInEdge = 0.0 - + reactionSystem.simulate( - coreSpecies = self.speciesList, - coreReactions = self.reactionList, - edgeSpecies = [], - edgeReactions = [], - surfaceSpecies = [], - surfaceReactions = [], - modelSettings = modelSettings, - simulatorSettings = simulatorSettings, - sensitivity = True, - sensWorksheet = sensWorksheet, + coreSpecies=self.speciesList, + coreReactions=self.reactionList, + edgeSpecies=[], + edgeReactions=[], + surfaceSpecies=[], + surfaceReactions=[], + modelSettings=modelSettings, + simulatorSettings=simulatorSettings, + sensitivity=True, + sensWorksheet=sensWorksheet, ) - - + plot_sensitivity(self.outputDirectory, reactionSystemIndex, reactionSystem.sensitiveSpecies, number=number, fileformat=fileformat) - - def localAnalysis(self, sensitiveSpecies, correlated=False, number=10, fileformat='.png'): + + def localAnalysis(self, sensitiveSpecies, reactionSystemIndex=0, correlated=False, number=10, fileformat='.png'): """ Conduct local uncertainty analysis on the reaction model. sensitiveSpecies is a list of sensitive Species objects number is the number of highest contributing uncertain parameters desired to be plotted fileformat can be either .png, .pdf, or .svg """ + output = {} for sensSpecies in sensitiveSpecies: - csvfilePath = os.path.join(self.outputDirectory, 'solver', 'sensitivity_{0}_SPC_{1}.csv'.format(1, sensSpecies.index)) + csvfilePath = os.path.join(self.outputDirectory, 'solver', + 'sensitivity_{0}_SPC_{1}.csv'.format(reactionSystemIndex+1, sensSpecies.index)) time, dataList = parseCSVData(csvfilePath) # Assign uncertainties thermoDataList = [] @@ -656,18 +670,17 @@ def localAnalysis(self, sensitiveSpecies, correlated=False, number=10, fileforma index = self.speciesList.index(species) break else: - raise Exception('Chemkin name {} of species in the CSV file does not match anything in the species list.'.format(data.species)) - + raise Exception('Chemkin name {} of species in the CSV file does not match anything in the ' + 'species list.'.format(data.species)) + data.uncertainty = self.thermoInputUncertainties[index] thermoDataList.append(data) - if data.reaction: rxnIndex = int(data.index) - 1 data.uncertainty = self.kineticInputUncertainties[rxnIndex] reactionDataList.append(data) - if correlated: correlatedThermoData = {} correlatedReactionData = {} @@ -675,15 +688,15 @@ def localAnalysis(self, sensitiveSpecies, correlated=False, number=10, fileforma for label, dpG in data.uncertainty.iteritems(): if label in correlatedThermoData: # Unpack the labels and partial uncertainties - correlatedThermoData[label].data[-1] += data.data[-1]*dpG # Multiply the sensitivity with the partial uncertainty + correlatedThermoData[label].data[-1] += data.data[-1] * dpG # Multiply the sensitivity with the partial uncertainty else: - correlatedThermoData[label] = GenericData(data=[data.data[-1]*dpG], uncertainty=1, label=label, species='dummy') + correlatedThermoData[label] = GenericData(data=[data.data[-1] * dpG], uncertainty=1, label=label, species='dummy') for data in reactionDataList: for label, dplnk in data.uncertainty.iteritems(): if label in correlatedReactionData: - correlatedReactionData[label].data[-1] += data.data[-1]*dplnk + correlatedReactionData[label].data[-1] += data.data[-1] * dplnk else: - correlatedReactionData[label] = GenericData(data=[data.data[-1]*dplnk], uncertainty=1, label=label, reaction='dummy') + correlatedReactionData[label] = GenericData(data=[data.data[-1] * dplnk], uncertainty=1, label=label, reaction='dummy') thermoDataList = correlatedThermoData.values() reactionDataList = correlatedReactionData.values() @@ -691,17 +704,71 @@ def localAnalysis(self, sensitiveSpecies, correlated=False, number=10, fileforma # Compute total variance totalVariance = 0.0 for data in thermoDataList: - totalVariance += (data.data[-1]*data.uncertainty)**2 + totalVariance += (data.data[-1] * data.uncertainty) ** 2 for data in reactionDataList: - totalVariance += (data.data[-1]*data.uncertainty)**2 + totalVariance += (data.data[-1] * data.uncertainty) ** 2 if not correlated: # Add the reaction index to the data label of the reaction uncertainties + # data.index stores the physical index of the reaction + 1, so we convert it to the RMG index here for data in reactionDataList: - data.label = 'k'+str(data.index) + ': ' + data.label.split()[-1] - - thermoUncertaintyPlotPath = os.path.join(self.outputDirectory, 'thermoLocalUncertainty_{0}'.format(sensSpecies.toChemkin()) + fileformat) - reactionUncertaintyPlotPath = os.path.join(self.outputDirectory, 'kineticsLocalUncertainty_{0}'.format(sensSpecies.toChemkin()) + fileformat) - ReactionSensitivityPlot(xVar=time,yVar=reactionDataList,numReactions=number).uncertaintyPlot(totalVariance, filename=reactionUncertaintyPlotPath) - ThermoSensitivityPlot(xVar=time,yVar=thermoDataList,numSpecies=number).uncertaintyPlot(totalVariance, filename=thermoUncertaintyPlotPath) + data.label = 'k' + str(self.reactionList[data.index-1].index) + ': ' + data.label.split()[-1] + + if correlated: + folder = os.path.join(self.outputDirectory, 'correlated') + else: + folder = os.path.join(self.outputDirectory, 'uncorrelated') + if not os.path.exists(folder): + try: + os.makedirs(folder) + except OSError as e: + raise OSError('Uncertainty output directory could not be created: {0}'.format(e.message)) + + rPath = os.path.join(folder, 'kineticsLocalUncertainty_{0}'.format(sensSpecies.toChemkin()) + fileformat) + tPath = os.path.join(folder, 'thermoLocalUncertainty_{0}'.format(sensSpecies.toChemkin()) + fileformat) + reactionUncertainty = ReactionSensitivityPlot(xVar=time, yVar=reactionDataList, numReactions=number).uncertaintyPlot(totalVariance, filename=rPath) + thermoUncertainty = ThermoSensitivityPlot(xVar=time, yVar=thermoDataList, numSpecies=number).uncertaintyPlot(totalVariance, filename=tPath) + output[sensSpecies] = (totalVariance, reactionUncertainty, thermoUncertainty) + + return output + + +def process_local_results(results, sensitiveSpecies, number=10): + """ + Return a dictionary of processed results along with a formatted string + given results from local uncertainty analysis. + """ + processed_results = {} + for spc in sensitiveSpecies: + total_var, reaction_u, thermo_u = results[spc] + reaction_c = [] + for label, reaction, u in reaction_u: + reaction_c.append((label, reaction, u / total_var * 100)) + reaction_c.sort(key=lambda x: abs(x[2]), reverse=True) + + thermo_c = [] + for label, species, u in thermo_u: + thermo_c.append((label, species, u / total_var * 100)) + thermo_c.sort(key=lambda x: abs(x[2]), reverse=True) + + processed_results[spc] = (total_var, reaction_c, thermo_c) + + output = '' + for spc in sensitiveSpecies: + output += '================================================================================\n' + total_var, reaction_c, thermo_c = processed_results[spc] + output += 'Total variance [(d ln(c))^2] for species {0} is {1:.6f}\n'.format(spc.label, total_var) + output += '--------------------------------------------------------------------------------\n' + output += 'Top {0:2} reaction rate contributors Sensitivity Index\n'.format(number) + output += '--------------------------------------------------------------------------------\n' + for label, reaction, c in reaction_c[:number]: + output += '{0:<65}{1:>14.4f}%\n'.format(label, c) + output += '--------------------------------------------------------------------------------\n' + output += 'Top {0:2} thermochemistry contributors Sensitivity Index\n'.format(number) + output += '--------------------------------------------------------------------------------\n' + for label, species, c in thermo_c[:number]: + output += '{0:<65}{1:>14.4f}%\n'.format(label, c) + output += '================================================================================\n\n' + + return processed_results, output diff --git a/rmgpy/tools/uncertaintyTest.py b/rmgpy/tools/uncertaintyTest.py index 32a65b7a99..937d9f1a29 100644 --- a/rmgpy/tools/uncertaintyTest.py +++ b/rmgpy/tools/uncertaintyTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/transport.py b/rmgpy/transport.py index 45843191e3..24680723c6 100644 --- a/rmgpy/transport.py +++ b/rmgpy/transport.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -32,12 +32,15 @@ This module contains the TransportData class for storing transport properties. """ +import numpy + +from rmgpy.rmgobject import RMGObject from rmgpy import quantity from rmgpy.quantity import DipoleMoment, Energy, Length, Volume import rmgpy.constants as constants -import numpy -class TransportData: + +class TransportData(RMGObject): """ A set of transport properties. @@ -55,7 +58,8 @@ class TransportData: """ - def __init__(self, shapeIndex=None, epsilon=None, sigma=None, dipoleMoment=None, polarizability=None, rotrelaxcollnum=None, comment = ''): + def __init__(self, shapeIndex=None, epsilon=None, sigma=None, dipoleMoment=None, polarizability=None, + rotrelaxcollnum=None, comment = ''): self.shapeIndex = shapeIndex try: self.epsilon = Energy(epsilon) @@ -69,7 +73,6 @@ def __init__(self, shapeIndex=None, epsilon=None, sigma=None, dipoleMoment=None, self.rotrelaxcollnum = rotrelaxcollnum self.comment = comment - def __repr__(self): """ Return a string representation that can be used to reconstruct the @@ -129,8 +132,7 @@ def toCantera(self): import cantera as ct ctTransport = ct.GasTransportData() - - + if self.shapeIndex == 0: geometry = 'atom' elif self.shapeIndex == 1: diff --git a/rmgpy/transportDataTest.py b/rmgpy/transportDataTest.py index 327db62c50..4e08224184 100644 --- a/rmgpy/transportDataTest.py +++ b/rmgpy/transportDataTest.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/util.py b/rmgpy/util.py index 5175cd89e5..e055a17176 100644 --- a/rmgpy/util.py +++ b/rmgpy/util.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/rmgpy/version.py b/rmgpy/version.py index 6eae07b946..1090091402 100644 --- a/rmgpy/version.py +++ b/rmgpy/version.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -34,4 +34,4 @@ This value can be accessed via `rmgpy.__version__`. """ -__version__ = '2.3.0' +__version__ = '2.4.0' diff --git a/scripts/checkModels.py b/scripts/checkModels.py index bfcbc611f4..2c4edb6b2f 100644 --- a/scripts/checkModels.py +++ b/scripts/checkModels.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/convertFAME.py b/scripts/convertFAME.py index fa38c65713..a6ef969755 100644 --- a/scripts/convertFAME.py +++ b/scripts/convertFAME.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/diffModels.py b/scripts/diffModels.py index 5b1951eb53..2bfb2f06c7 100644 --- a/scripts/diffModels.py +++ b/scripts/diffModels.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateChemkinHTML.py b/scripts/generateChemkinHTML.py index 86023b0cf4..b9e48f590c 100644 --- a/scripts/generateChemkinHTML.py +++ b/scripts/generateChemkinHTML.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateFluxDiagram.py b/scripts/generateFluxDiagram.py index 77ff7546c6..cee420d320 100644 --- a/scripts/generateFluxDiagram.py +++ b/scripts/generateFluxDiagram.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/generateReactions.py b/scripts/generateReactions.py index 153843b4fe..b90572d35c 100644 --- a/scripts/generateReactions.py +++ b/scripts/generateReactions.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/isotopes.py b/scripts/isotopes.py index e7066a902f..2bb7d63df2 100644 --- a/scripts/isotopes.py +++ b/scripts/isotopes.py @@ -1,6 +1,33 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + """ This script accepts one input file (e.g. input.py) with the RMG-Py model to generate, optional parameters `--original [folder of original rmg model] ` can allow using @@ -62,4 +89,4 @@ def main(): kineticIsotopeEffect = kie) if __name__ == '__main__': - main() \ No newline at end of file + main() diff --git a/scripts/machineWriteDatabase.py b/scripts/machineWriteDatabase.py index 30c7a0d951..0c64df7989 100644 --- a/scripts/machineWriteDatabase.py +++ b/scripts/machineWriteDatabase.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/mergeModels.py b/scripts/mergeModels.py index ca3d9a40da..152b6c3a34 100644 --- a/scripts/mergeModels.py +++ b/scripts/mergeModels.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/simulate.py b/scripts/simulate.py index f497e82a5b..b7cf5e155d 100644 --- a/scripts/simulate.py +++ b/scripts/simulate.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/standardizeModelSpeciesNames.py b/scripts/standardizeModelSpeciesNames.py index 6003746638..5e9e246263 100644 --- a/scripts/standardizeModelSpeciesNames.py +++ b/scripts/standardizeModelSpeciesNames.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/scripts/thermoEstimator.py b/scripts/thermoEstimator.py index 19e3ffabc9..e7735a99da 100644 --- a/scripts/thermoEstimator.py +++ b/scripts/thermoEstimator.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # diff --git a/setup.py b/setup.py index b1570932ea..cdd4405435 100644 --- a/setup.py +++ b/setup.py @@ -5,7 +5,7 @@ # # # RMG - Reaction Mechanism Generator # # # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Copyright (c) 2002-2019 Prof. William H. Green (whgreen@mit.edu), # # Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # # # # Permission is hereby granted, free of charge, to any person obtaining a # @@ -62,6 +62,8 @@ def getMainExtensionModules(): return [ + # RMG + Extension('rmgpy.rmgobject', ['rmgpy/rmgobject.pyx']), # Kinetics Extension('rmgpy.kinetics.arrhenius', ['rmgpy/kinetics/arrhenius.pyx']), Extension('rmgpy.kinetics.chebyshev', ['rmgpy/kinetics/chebyshev.pyx']), @@ -69,6 +71,7 @@ def getMainExtensionModules(): Extension('rmgpy.kinetics.falloff', ['rmgpy/kinetics/falloff.pyx']), Extension('rmgpy.kinetics.model', ['rmgpy/kinetics/model.pyx']), Extension('rmgpy.kinetics.tunneling', ['rmgpy/kinetics/tunneling.pyx']), + Extension('rmgpy.kinetics.surface', ['rmgpy/kinetics/surface.pyx']), # Molecules and molecular representations Extension('rmgpy.molecule.atomtype', ['rmgpy/molecule/atomtype.py'], include_dirs=['.']), Extension('rmgpy.molecule.element', ['rmgpy/molecule/element.py'], include_dirs=['.']), @@ -119,11 +122,14 @@ def getSolverExtensionModules(): Extension('rmgpy.solver.base', ['rmgpy/solver/base.pyx'], include_dirs=['.']), Extension('rmgpy.solver.simple', ['rmgpy/solver/simple.pyx'], include_dirs=['.']), Extension('rmgpy.solver.liquid', ['rmgpy/solver/liquid.pyx'], include_dirs=['.']), + Extension('rmgpy.solver.surface', ['rmgpy/solver/surface.pyx'], include_dirs=['.']), ] def getArkaneExtensionModules(): return [ + # RMG + Extension('rmgpy.rmgobject', ['rmgpy/rmgobject.pyx']), # Kinetics Extension('rmgpy.kinetics.arrhenius', ['rmgpy/kinetics/arrhenius.pyx']), Extension('rmgpy.kinetics.chebyshev', ['rmgpy/kinetics/chebyshev.pyx']), @@ -189,6 +195,10 @@ def getArkaneExtensionModules(): if os.path.splitext(source)[1] == '.pyx': ext_modules.append(module) +# Remove duplicates while preserving order: +from collections import OrderedDict +ext_modules = list(OrderedDict.fromkeys(ext_modules)) + scripts=['Arkane.py', 'rmg.py', 'scripts/checkModels.py', diff --git a/testing/databaseTest.py b/testing/databaseTest.py index 37baf23ecb..1b08c304be 100644 --- a/testing/databaseTest.py +++ b/testing/databaseTest.py @@ -7,6 +7,8 @@ from rmgpy import settings from rmgpy.data.rmg import RMGDatabase from copy import copy +import rmgpy.kinetics +import quantities as pq from rmgpy.data.base import LogicOr from rmgpy.molecule import Group, ImplicitBenzeneError, UnexpectedChargeError from rmgpy.molecule.atomtype import atomTypes @@ -101,7 +103,13 @@ def test_kinetics(self): for depository in family.depositories: test = lambda x: self.kinetics_checkAdjlistsNonidentical(depository) - test_name = "Kinetics {1} Depository: check adjacency lists are nonidentical?".format(family_name, depository.label) + test_name = "Kinetics depository {0}: check adjacency lists are nonidentical?".format(depository.label) + test.description = test_name + self.compat_func_name = test_name + yield test, depository.label + + test = lambda x: self.kinetics_checkRateUnitsAreCorrect(depository, tag='depository') + test_name = "Kinetics depository {0}: check rates have correct units?".format(depository.label) test.description = test_name self.compat_func_name = test_name yield test, depository.label @@ -113,9 +121,15 @@ def test_kinetics(self): test.description = test_name self.compat_func_name = test_name yield test, library_name - + + test = lambda x: self.kinetics_checkRateUnitsAreCorrect(library) + test_name = "Kinetics library {0}: check rates have correct units?".format(library_name) + test.description = test_name + self.compat_func_name = test_name + yield test, library_name + test = lambda x: self.kinetics_checkLibraryRatesAreReasonable(library) - test_name = "Kinetics library {0}: check rates can be evaluated?".format(library_name) + test_name = "Kinetics library {0}: check rates are reasonable?".format(library_name) test.description = test_name self.compat_func_name = test_name yield test, library_name @@ -280,10 +294,19 @@ def kinetics_checkCorrectNumberofNodesInRules(self, family_name): """ family = self.database.kinetics.families[family_name] expectedNumberNodes = len(family.getRootTemplate()) + tst = [] for label, entries in family.rules.entries.iteritems(): for entry in entries: nodes = label.split(';') - nose.tools.assert_equal(len(nodes), expectedNumberNodes, "Wrong number of groups or semicolons in family {family} rule {entry}. Should be {num_nodes}".format(family=family_name, entry=entry, num_nodes=expectedNumberNodes)) + tst.append((len(nodes), expectedNumberNodes, "Wrong number of groups or semicolons in family {family} rule {entry}. Should be {num_nodes}".format(family=family_name, entry=entry, num_nodes=expectedNumberNodes))) + + boo = False + for item in tst: + if item[0] != item[1]: + boo = True + logging.error(item[2]) + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkNodesInRulesFoundInGroups(self, family_name): """ @@ -299,29 +322,65 @@ def kinetics_checkNodesInRulesFoundInGroups(self, family_name): topDescendants.append(nodes) topGroupOrder = ';'.join(topNode.label for topNode in family.getRootTemplate()) - + tst1 = [] + tst2 = [] for label, entries in family.rules.entries.iteritems(): for entry in entries: nodes = label.split(';') for i, node in enumerate(nodes): - nose.tools.assert_true(node in family.groups.entries, "In {family} family, no group definition found for label {label} in rule {entry}".format(family=family_name, label=node, entry=entry)) - nose.tools.assert_true(family.groups.entries[node] in topDescendants[i], "In {family} family, rule {entry} was found with groups out of order. The correct order for a rule should be subgroups of {top}.".format(family=family_name, entry=entry, top=topGroupOrder)) + tst1.append((node in family.groups.entries, "In {family} family, no group definition found for label {label} in rule {entry}".format(family=family_name, label=node, entry=entry))) + tst2.append((family.groups.entries[node] in topDescendants[i], "In {family} family, rule {entry} was found with groups out of order. The correct order for a rule should be subgroups of {top}.".format(family=family_name, entry=entry, top=topGroupOrder))) + boo = False + for i in range(len(tst1)): + if not tst1[i][0]: + logging.error(tst1[i][1]) + boo = True + if not tst2[i][0]: + logging.error(tst2[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkGroupsFoundInTree(self, family_name): """ This test checks whether groups are found in the tree, with proper parents. """ family = self.database.kinetics.families[family_name] + tst = [] + tst1 = [] + tst2 = [] + tst3 = [] for nodeName, nodeGroup in family.groups.entries.iteritems(): - nose.tools.assert_false('[' in nodeName or ']' in nodeName, "Group {group} in {family} family contains square brackets [ ] in the label, which are not allowed.".format(group=nodeName, family=family_name)) + tst.append(('[' in nodeName or ']' in nodeName, "Group {group} in {family} family contains square brackets [ ] in the label, which are not allowed.".format(group=nodeName, family=family_name))) ascendParent = nodeGroup + # Check whether the node has proper parents unless it is the top reactant or product node while ascendParent not in family.groups.top and ascendParent not in family.forwardTemplate.products: child = ascendParent ascendParent = ascendParent.parent - nose.tools.assert_true(ascendParent is not None, "Group {group} in {family} family was found in the tree without a proper parent.".format(group=child, family=family_name)) - nose.tools.assert_true(child in ascendParent.children, "Group {group} in {family} family was found in the tree without a proper parent.".format(group=nodeName, family=family_name)) - nose.tools.assert_false(child is ascendParent, "Group {group} in {family} family is a parent to itself".format(group=nodeName, family=family_name)) + tst1.append((ascendParent is not None, "Group {group} in {family} family was found in the tree without a proper parent.".format(group=child, family=family_name))) + tst2.append((child in ascendParent.children, "Group {group} in {family} family was found in the tree without a proper parent.".format(group=nodeName, family=family_name))) + tst3.append((child is ascendParent, "Group {group} in {family} family is a parent to itself".format(group=nodeName, family=family_name))) + + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + for i in range(len(tst1)): + if not tst1[i][0]: + logging.error(tst1[i][1]) + boo = True + if not tst2[i][0]: + logging.error(tst2[i][1]) + boo = True + if tst3[i][0]: + logging.error(tst3[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkGroupsNonidentical(self, family_name): """ @@ -332,10 +391,20 @@ def kinetics_checkGroupsNonidentical(self, family_name): family = Database() family.entries = originalFamily.groups.entries entriesCopy = copy(family.entries) + tst = [] for nodeName, nodeGroup in family.entries.iteritems(): del entriesCopy[nodeName] for nodeNameOther, nodeGroupOther in entriesCopy.iteritems(): - nose.tools.assert_false(family.matchNodeToNode(nodeGroup, nodeGroupOther), "Group {group} in {family} family was found to be identical to group {groupOther}".format(group=nodeName, family=family_name, groupOther=nodeNameOther)) + tst.append((family.matchNodeToNode(nodeGroup, nodeGroupOther), "Group {group} in {family} family was found to be identical to group {groupOther}".format(group=nodeName, family=family_name, groupOther=nodeNameOther))) + + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkChildParentRelationships(self, family_name): """ @@ -345,6 +414,7 @@ def kinetics_checkChildParentRelationships(self, family_name): originalFamily = self.database.kinetics.families[family_name] family = Database() family.entries = originalFamily.groups.entries + tst = [] for nodeName, childNode in family.entries.iteritems(): #top nodes and product nodes don't have parents by definition, so they get an automatic pass: if childNode in originalFamily.groups.top or childNode in originalFamily.forwardTemplate.products: continue @@ -359,9 +429,9 @@ def kinetics_checkChildParentRelationships(self, family_name): continue # Check whether the node has proper parents unless it is the top reactant or product node # The parent should be more general than the child - nose.tools.assert_true(family.matchNodeToChild(parentNode, childNode), + tst.append((family.matchNodeToChild(parentNode, childNode), "In {family} family, group {parent} is not a proper parent of its child {child}.".format(family=family_name, parent=parentNode, child=nodeName)) - +) #check that parentNodes which are LogicOr do not have an ancestor that is a Group #If it does, then the childNode must also be a child of the ancestor if isinstance(parentNode.item, LogicOr): @@ -369,8 +439,17 @@ def kinetics_checkChildParentRelationships(self, family_name): while ancestorNode not in originalFamily.groups.top and isinstance(ancestorNode.item, LogicOr): ancestorNode = ancestorNode.parent if isinstance(ancestorNode.item, Group): - nose.tools.assert_true(family.matchNodeToChild(ancestorNode, childNode), - "In {family} family, group {ancestor} is not a proper ancestor of its child {child}.".format(family=family_name, ancestor=ancestorNode, child=nodeName)) + tst.append((family.matchNodeToChild(ancestorNode, childNode), + "In {family} family, group {ancestor} is not a proper ancestor of its child {child}.".format(family=family_name, ancestor=ancestorNode, child=nodeName))) + + boo = False + for i in range(len(tst)): + if not tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkSiblingsForParents(self, family_name): """ @@ -383,6 +462,7 @@ def kinetics_checkSiblingsForParents(self, family_name): originalFamily = self.database.kinetics.families[family_name] family = Database() family.entries = originalFamily.groups.entries + tst = [] for nodeName, node in family.entries.iteritems(): #Some families also construct a 2-level trees for the products #(root with all entries down one level) We don't care about this @@ -390,8 +470,16 @@ def kinetics_checkSiblingsForParents(self, family_name): if node in originalFamily.forwardTemplate.products: continue for index, child1 in enumerate(node.children): for child2 in node.children[index+1:]: - nose.tools.assert_false(family.matchNodeToChild(child1, child2), - "In family {0}, node {1} is a parent of {2}, but they are written as siblings.".format(family_name, child1, child2)) + tst.append((family.matchNodeToChild(child1, child2), + "In family {0}, node {1} is a parent of {2}, but they are written as siblings.".format(family_name, child1, child2))) + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkAdjlistsNonidentical(self, database): """ @@ -408,6 +496,7 @@ def kinetics_checkAdjlistsNonidentical(self, database): if product.label not in speciesDict: speciesDict[product.label] = product + tst = [] # Go through all species to make sure they are nonidentical speciesList = speciesDict.values() labeledAtoms = [species.molecule[0].getLabeledAtoms() for species in speciesList] @@ -422,9 +511,149 @@ def kinetics_checkAdjlistsNonidentical(self, database): except KeyError: # atom labels did not match, therefore not a match continue + tst.append((speciesList[i].molecule[0].isIsomorphic(speciesList[j].molecule[0], initialMap), "Species {0} and species {1} in {2} database were found to be identical.".format(speciesList[i].label,speciesList[j].label,database.label))) + + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") + + def kinetics_checkRateUnitsAreCorrect(self, database, tag='library'): + """ + This test ensures that every reaction has acceptable units on the A factor. + """ + boo = False + + dimensionalities = { + 1: (1 / pq.s).dimensionality , + 2: (pq.m**3 / pq.mole / pq.s).dimensionality, + 3: ((pq.m**6) / (pq.mole**2) / pq.s).dimensionality, + } + + for entry in database.entries.values(): + k = entry.data + rxn = entry.item + molecularity = len(rxn.reactants) + surface_reactants = sum([1 for s in rxn.reactants if s.containsSurfaceSite()]) + try: + + if isinstance(k, rmgpy.kinetics.StickingCoefficient): + "Should be dimensionless" + A = k.A + if A.units: + boo = True + logging.error('Reaction {0} from {1} {2}, has invalid units {3}'.format(rxn, tag, database.label, A.units)) + elif isinstance(k, rmgpy.kinetics.SurfaceArrhenius): + A = k.A + expected = copy(dimensionalities[molecularity]) + # for each surface reactant but one, switch from (m3/mol) to (m2/mol) + expected[pq.m] -= (surface_reactants-1) + if pq.Quantity(1.0, A.units).simplified.dimensionality != expected : + boo = True + logging.error('Reaction {0} from {1} {2}, has invalid units {3}'.format(rxn, tag, database.label, A.units)) + elif isinstance(k, rmgpy.kinetics.Arrhenius): # (but not SurfaceArrhenius, which came first) + A = k.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity]: + boo = True + logging.error('Reaction {0} from {1} {2}, has invalid units {3}'.format(rxn, tag, database.label, A.units)) + elif isinstance(k, (rmgpy.kinetics.Lindemann, rmgpy.kinetics.Troe )): + A = k.arrheniusHigh.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity]: + boo = True + logging.error('Reaction {0} from {1} {2}, has invalid high-pressure limit units {3}'.format(rxn, tag, database.label, A.units)) + elif isinstance(k, (rmgpy.kinetics.Lindemann, rmgpy.kinetics.Troe, rmgpy.kinetics.ThirdBody)): + A = k.arrheniusLow.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity+1]: + boo = True + logging.error('Reaction {0} from {1} {2}, has invalid low-pressure limit units {3}'.format(rxn, tag, database.label, A.units)) + elif hasattr(k, 'highPlimit') and k.highPlimit is not None: + A = k.highPlimit.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity-1]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid high-pressure limit units {3}'.format(rxn, tag, database.label, A.units)) + elif isinstance(k, rmgpy.kinetics.MultiArrhenius): + for num, arrhenius in enumerate(k.arrhenius): + A = arrhenius.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid units {3} on rate expression {4}'.format( + rxn, tag, database.label, A.units, num + 1) + ) + + elif isinstance(k, rmgpy.kinetics.PDepArrhenius): + for pa, arrhenius in zip(k.pressures.value_si, k.arrhenius): + P = rmgpy.quantity.Pressure(1, k.pressures.units) + P.value_si = pa + + if isinstance(arrhenius, rmgpy.kinetics.MultiArrhenius): + # A PDepArrhenius may have MultiArrhenius within it + # which is distinct (somehow) from MultiPDepArrhenius + for num, arrhenius2 in enumerate(arrhenius.arrhenius): + A = arrhenius2.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid units {3} on {4!r} rate expression {5}'.format( + rxn, tag, database.label, A.units, P, num + 1) + ) + else: + A = arrhenius.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[molecularity]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid {3!r} units {4}'.format( + rxn, tag, database.label, P, A.units) + ) + + elif isinstance(k, rmgpy.kinetics.MultiPDepArrhenius): + for num, k2 in enumerate(k.arrhenius): + for pa, arrhenius in zip(k2.pressures.value_si, k2.arrhenius): + P = rmgpy.quantity.Pressure(1, k2.pressures.units) + P.value_si = pa + if isinstance(arrhenius, rmgpy.kinetics.MultiArrhenius): + # A MultiPDepArrhenius may have MultiArrhenius within it + for arrhenius2 in arrhenius.arrhenius: + A = arrhenius2.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[ + molecularity]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid units {3} on {4!r} rate expression {5!r}'.format( + rxn, tag, database.label, A.units, P, arrhenius2) + ) + else: + A = arrhenius.A + if pq.Quantity(1.0, A.units).simplified.dimensionality != dimensionalities[ + molecularity]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid {3!r} units {4} in rate expression {5}'.format( + rxn, tag, database.label, P, A.units, num) + ) + + + elif isinstance(k, rmgpy.kinetics.Chebyshev): + if pq.Quantity(1.0, k.kunits).simplified.dimensionality != dimensionalities[molecularity]: + boo = True + logging.error( + 'Reaction {0} from {1} {2}, has invalid units {3}'.format( + rxn, tag, database.label, k.kunits) + ) + + else: + logging.warning('Reaction {0} from {1} {2}, did not have units checked.'.format(rxn, tag, database.label)) + except: + logging.error("Error when checking units on reaction {0} from {1} {2} with rate expression {3!r}.".format(rxn, tag, database.label, k)) + raise + if boo: + raise ValueError('{0} {1} has some incorrect units'.format(tag.capitalize(), database.label)) - nose.tools.assert_false(speciesList[i].molecule[0].isIsomorphic(speciesList[j].molecule[0], initialMap), "Species {0} and species {1} in {2} database were found to be identical.".format(speciesList[i].label,speciesList[j].label,database.label)) - def kinetics_checkLibraryRatesAreReasonable(self, library): """ This test ensures that every library reaction has reasonable kinetics at 1000 K, 1 bar @@ -440,6 +669,9 @@ def kinetics_checkLibraryRatesAreReasonable(self, library): TST_limit = (kB*T)/h collision_limit = Na*np.pi*Hrad_diam**2*np.sqrt(8*kB*T/(np.pi*mHrad/2)) for entry in library.entries.values(): + if entry.item.isSurfaceReaction(): + # Don't check surface reactions + continue k = entry.data.getRateCoefficient(T,P) rxn = entry.item if k < 0: @@ -466,11 +698,21 @@ def kinetics_checkReactantAndProductTemplate(self, family_name): if family.ownReverse: nose.tools.assert_equal(family.forwardTemplate.reactants, family.forwardTemplate.products) else: + tst = [] reactant_labels = [reactant.label for reactant in family.forwardTemplate.reactants] product_labels = [product.label for product in family.forwardTemplate.products] for reactant_label in reactant_labels: for product_label in product_labels: - nose.tools.assert_false(reactant_label==product_label, "Reactant label {0} matches that of product label {1} in a non-reversible family template. Please rename product label.".format(reactant_label,product_label)) + tst.append((reactant_label==product_label, "Reactant label {0} matches that of product label {1} in a non-reversible family template. Please rename product label.".format(reactant_label,product_label))) + + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkCdAtomType(self, family_name): """ @@ -488,7 +730,7 @@ def kinetics_checkCdAtomType(self, family_name): ignore.append(product) ignore.extend(product.children) else: ignore=[] - + tst = [] for entryName, entry in family.groups.entries.iteritems(): #ignore products if entry in ignore: continue @@ -516,11 +758,20 @@ def kinetics_checkCdAtomType(self, family_name): #remove duplicates from correctAtom: correctAtomList=list(set(correctAtomList)) for correctAtom in correctAtomList: - nose.tools.assert_true(atomTypes[correctAtom] in atom.atomType, + tst.append((atomTypes[correctAtom] in atom.atomType, """In family {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cd, CO, CS, or Cdd. The following adjList may have atoms in a different ordering than the input file: {4} - """.format(family_name, entry, correctAtom, index+1, entry.item.toAdjacencyList())) + """.format(family_name, entry, correctAtom, index+1, entry.item.toAdjacencyList()))) + + boo = False + for i in range(len(tst)): + if not tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkUnimolecularGroups(self,family_name): """ @@ -646,31 +897,41 @@ def getEndFromBackbone(backbone, endLabels): #print outputs + tst = [] if A != []: s = "These end groups have extra labels that their top level end group do not have:"+"\n [root group, error group]" for x in A: s += '\n'+str(x) - nose.tools.assert_true(False,s) + tst.append((False,s)) if B != []: s = "These end groups are missing labels that their top level end group have:"+"\n [root group, error group]" for x in B: s += '\n'+str(x) - nose.tools.assert_true(False,s) + tst.append((False,s)) if C != []: s = "These backbone groups are missing labels that are in the end groups:"+"\n [root group, error group]" for x in C: s += '\n'+str(x) - nose.tools.assert_true(False,s) + tst.append((False,s)) if D != []: s = "These backbone groups are missing labels along the path atoms:"+"\n [root group, error group]" for x in D: s += '\n'+str(x) - nose.tools.assert_true(False,s) + tst.append((False,s)) if E != []: s = "These backbone have end subgraphs that don't match a root:"+"\n [root group, error group]" for x in E: s += '\n'+str(x) - nose.tools.assert_true(False,s) + tst.append((False,s)) + + boo = False + for i in range(len(tst)): + if not tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error occured in databaseTest. Please check log warnings for all error messages.") def kinetics_checkSampleDescendsToGroup(self, family_name): """ @@ -679,6 +940,9 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): """ family = self.database.kinetics.families[family_name] + tst1 = [] + tst2 = [] + tst3 = [] #ignore any products ignore=[] if not family.ownReverse: @@ -708,7 +972,6 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): #If atom has too many benzene rings, we currently have trouble making sample atoms skipped = [] - for entryName, entry in family.groups.entries.iteritems(): if entry in ignore: continue elif isinstance(entry.item, Group): @@ -725,8 +988,9 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): #test accessibility here atoms = sampleMolecule.getLabeledAtoms() match = family.groups.descendTree(sampleMolecule, atoms, strict=True, root = root) - nose.tools.assert_is_not_none(match, "Group {0} does not match its root node, {1}".format(entryName, root.label)) - nose.tools.assert_in(entry, [match]+family.groups.ancestors(match), """In group {0}, a sample molecule made from node {1} returns node {2} when descending the tree. + tst1.append((match, "Group {0} does not match its root node, {1}".format(entryName, root.label))) + if tst1[-1][0] is not None: + tst2.append((entry, [match]+family.groups.ancestors(match), """In group {0}, a sample molecule made from node {1} returns node {2} when descending the tree. Sample molecule AdjList: {3} @@ -742,10 +1006,10 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): entry.item.toAdjacencyList(), "\n\nBackbone Group Adjlist:\n" + backboneSample.label +'\n' if mergesNecessary and root not in backboneRoots else '', backboneSample.item.toAdjacencyList() if mergesNecessary and root not in backboneRoots else '', - match.item.toAdjacencyList())) + match.item.toAdjacencyList()))) - except UnexpectedChargeError, e: - nose.tools.assert_true(False, """In family {0}, a sample molecule made from node {1} returns an unexpectedly charged molecule: + except UnexpectedChargeError as e: + tst3.append((False, """In family {0}, a sample molecule made from node {1} returns an unexpectedly charged molecule: Sample molecule AdjList: {2} @@ -756,7 +1020,7 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): entry.item.toAdjacencyList(), "\n\nBackbone Group Adjlist:\n" + backboneSample.label +'\n' if mergesNecessary and root not in backboneRoots else '', backboneSample.item.toAdjacencyList() if mergesNecessary and root not in backboneRoots else '') - ) + )) except ImplicitBenzeneError: skipped.append(entryName) @@ -767,6 +1031,23 @@ def kinetics_checkSampleDescendsToGroup(self, family_name): for entryName in skipped: print entryName + boo = False + for i in range(len(tst1)): + if tst1[i][0] is None: + logging.error(tst1[i][1]) + boo = True + for i in range(len(tst2)): + if tst2[i][0] not in tst2[i][1]: + logging.error(tst2[i][2]) + boo = True + for i in range(len(tst3)): + if not tst3[i][0]: + logging.error(tst3[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") + def general_checkNodesFoundInTree(self, group_name, group): """ This test checks whether nodes are found in the tree, with proper parents. @@ -774,36 +1055,69 @@ def general_checkNodesFoundInTree(self, group_name, group): for nodeName, nodeGroup in group.entries.iteritems(): ascendParent = nodeGroup # Check whether the node has proper parents unless it is the top reactant or product node + tst1 = [] + tst2 = [] + tst3 = [] while ascendParent not in group.top: child = ascendParent ascendParent = ascendParent.parent - nose.tools.assert_true(ascendParent is not None, "Node {node} in {group} group was found in the tree without a proper parent.".format(node=child, group=group_name)) - nose.tools.assert_true(child in ascendParent.children, "Node {node} in {group} group was found in the tree without a proper parent.".format(node=nodeName, group=group_name)) - nose.tools.assert_false(child is ascendParent, "Node {node} in {group} is a parent to itself".format(node=nodeName, group=group_name)) + tst1.append((ascendParent is not None, "Node {node} in {group} group was found in the tree without a proper parent.".format(node=child, group=group_name))) + if tst1[-1] is not None: + tst2.append((child in ascendParent.children, "Node {node} in {group} group was found in the tree without a proper parent.".format(node=nodeName, group=group_name))) + tst3.append((child is ascendParent, "Node {node} in {group} is a parent to itself".format(node=nodeName, group=group_name))) + + boo = False + for i in range(len(tst1)): + if not tst1[i][0]: + logging.error(tst1[i][1]) + boo = True + for i in range(len(tst2)): + if not tst2[i][0]: + logging.error(tst2[i][1]) + boo = True + if tst3[i][0]: + logging.error(tst3[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") def general_checkGroupsNonidentical(self, group_name, group): """ This test checks whether nodes found in the group are nonidentical. """ entriesCopy = copy(group.entries) + tst = [] for nodeName, nodeGroup in group.entries.iteritems(): del entriesCopy[nodeName] for nodeNameOther, nodeGroupOther in entriesCopy.iteritems(): group.matchNodeToNode(nodeGroup,nodeGroupOther) - nose.tools.assert_false(group.matchNodeToNode(nodeGroup, nodeGroupOther), "Node {node} in {group} group was found to be identical to node {nodeOther}".format(node=nodeName, group=group_name, nodeOther=nodeNameOther)) + tst.append((group.matchNodeToNode(nodeGroup, nodeGroupOther), "Node {node} in {group} group was found to be identical to node {nodeOther}".format(node=nodeName, group=group_name, nodeOther=nodeNameOther))) + + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") def general_checkChildParentRelationships(self, group_name, group): """ This test checks that nodes' parent-child relationships are correct in the database. """ + tst1 = [] + tst2 = [] for nodeName, childNode in group.entries.iteritems(): #top nodes and product nodes don't have parents by definition, so they get an automatic pass: if childNode in group.top: continue parentNode = childNode.parent # Check whether the node has proper parents unless it is the top reactant or product node # The parent should be more general than the child - nose.tools.assert_true(group.matchNodeToChild(parentNode, childNode), + tst1.append((group.matchNodeToChild(parentNode, childNode), "In {group} group, node {parent} is not a proper parent of its child {child}.".format(group=group_name, parent=parentNode, child=nodeName)) +) #check that parentNodes which are LogicOr do not have an ancestor that is a Group #If it does, then the childNode must also be a child of the ancestor @@ -811,9 +1125,23 @@ def general_checkChildParentRelationships(self, group_name, group): ancestorNode = parentNode while ancestorNode not in group.top and isinstance(ancestorNode.item, LogicOr): ancestorNode = ancestorNode.parent - if isinstance(ancestorNode.item, Group): - nose.tools.assert_true(group.matchNodeToChild(ancestorNode, childNode), + if isinstance(ancestorNode.item, Group) and tst1[-1][0]: + tst2.append((group.matchNodeToChild(ancestorNode, childNode), "In {group} group, node {ancestor} is not a proper ancestor of its child {child}.".format(group=group_name, ancestor=ancestorNode, child=nodeName)) +) + + boo = False + for i in range(len(tst1)): + if not tst1[i][0]: + logging.error(tst1[i][1]) + boo = True + for i in range(len(tst2)): + if not tst2[i][0]: + logging.error(tst2[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") def general_checkSiblingsForParents(self, group_name, group): """ @@ -833,11 +1161,22 @@ def general_checkSiblingsForParents(self, group_name, group): thermo groups B might be a tricyclic and C a bicyclic parent. Currently there is no way to writes a bicyclic group that excludes an analogous tricyclic. """ + tst = [] for nodeName, node in group.entries.iteritems(): for index, child1 in enumerate(node.children): for child2 in node.children[index+1:]: - nose.tools.assert_false(group.matchNodeToChild(child1, child2), - "In {0} group, node {1} is a parent of {2}, but they are written as siblings.".format(group_name, child1, child2)) + tst.append((group.matchNodeToChild(child1, child2), + "In {0} group, node {1} is a parent of {2}, but they are written as siblings.".format(group_name, child1, child2))) + + boo = False + for i in range(len(tst)): + if tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") + def general_checkCdAtomType(self, group_name, group): """ This test checks that groups containing Cd, CO, CS and Cdd atomtypes are used @@ -845,7 +1184,7 @@ def general_checkCdAtomType(self, group_name, group): """ targetLabel=['Cd', 'CO', 'CS', 'Cdd'] targetAtomTypes=[atomTypes[x] for x in targetLabel] - + tst = [] for entryName, entry in group.entries.iteritems(): if isinstance(entry.item, Group): for index, atom in enumerate(entry.item.atoms): @@ -870,11 +1209,20 @@ def general_checkCdAtomType(self, group_name, group): #remove duplicates from correctAtom: correctAtomList=list(set(correctAtomList)) for correctAtom in correctAtomList: - nose.tools.assert_true(atomTypes[correctAtom] in atom.atomType, + tst.append((atomTypes[correctAtom] in atom.atomType, """In group {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cd, CO, CS, or Cdd. The following adjList may have atoms in a different ordering than the input file: {4} - """.format(group_name, entry, correctAtom, index+1, entry.item.toAdjacencyList())) + """.format(group_name, entry, correctAtom, index+1, entry.item.toAdjacencyList()))) + + boo = False + for i in range(len(tst)): + if not tst[i][0]: + logging.error(tst[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") def general_checkSampleDescendsToGroup(self, group_name, group): """ @@ -883,11 +1231,17 @@ def general_checkSampleDescendsToGroup(self, group_name, group): """ skipped = [] + tst1 = [] + tst2 = [] + tst3 = [] for entryName, entry in group.entries.iteritems(): try: if isinstance(entry.item, Group): - sampleMolecule = entry.item.makeSampleMolecule() - + try: + sampleMolecule = entry.item.makeSampleMolecule() + except: + logging.error("Problem making sample molecule for group {}\n{}".format(entryName, entry.item.toAdjacencyList())) + raise #for now ignore sample atoms that use nitrogen types nitrogen = False for atom in sampleMolecule.atoms: @@ -898,8 +1252,8 @@ def general_checkSampleDescendsToGroup(self, group_name, group): atoms = sampleMolecule.getLabeledAtoms() match = group.descendTree(sampleMolecule, atoms, strict=True) - nose.tools.assert_is_not_none(match, "Group {0} does not match its root node, {1}".format(entryName, group.top[0])) - nose.tools.assert_in(entry, [match]+group.ancestors(match), """In group {0}, a sample molecule made from node {1} returns node {2} when descending the tree. + tst1.append((match, "Group {0} does not match its root node, {1}".format(entryName, group.top[0]))) + tst2.append((entry, [match]+group.ancestors(match), """In group {0}, a sample molecule made from node {1} returns node {2} when descending the tree. Sample molecule AdjList: {3} @@ -913,9 +1267,10 @@ def general_checkSampleDescendsToGroup(self, group_name, group): match, sampleMolecule.toAdjacencyList(), entry.item.toAdjacencyList(), - match.item.toAdjacencyList())) - except UnexpectedChargeError, e: - nose.tools.assert_true(False, """In family {0}, a sample molecule made from node {1} returns an unexpectedly charged molecule: + match.item.toAdjacencyList()))) + + except UnexpectedChargeError as e: + tst3.append((False, """In family {0}, a sample molecule made from node {1} returns an unexpectedly charged molecule: Sample molecule AdjList: {2} @@ -923,7 +1278,7 @@ def general_checkSampleDescendsToGroup(self, group_name, group): {3}""".format(group_name, entry.label, e.graph.toAdjacencyList(), - entry.item.toAdjacencyList())) + entry.item.toAdjacencyList()))) except ImplicitBenzeneError: skipped.append(entryName) @@ -934,5 +1289,21 @@ def general_checkSampleDescendsToGroup(self, group_name, group): for entryName in skipped: print entryName + boo = False + for i in range(len(tst1)): + if tst1[i][0] is None: + logging.error(tst1[i][1]) + boo = True + if tst2[i][0] not in tst2[i][1]: + logging.error(tst2[i][2]) + boo = True + for i in range(len(tst3)): + if not tst3[i][0]: + logging.error(tst3[i][1]) + boo = True + + if boo: + raise ValueError("Error Occurred") + if __name__ == '__main__': nose.run(argv=[__file__, '-v', '--nologcapture'], defaultTest=__name__) diff --git a/utilities.py b/utilities.py index 0282dc4914..14b9c88831 100644 --- a/utilities.py +++ b/utilities.py @@ -255,10 +255,11 @@ def replace_header(oldfile): # Compile list of files to modify filelist = ['rmg.py', 'arkane.py', 'setup.py'] - root_dirs = ['rmgpy', 'scripts'] + root_dirs = ['rmgpy', 'arkane', 'scripts'] for root_dir in root_dirs: for root, dirs, files in os.walk(root_dir): - if 'test_data' in root or 'files' in root or '/tools/data' in root or '/arkane/data' in root: + if 'test_data' in root or 'files' in root or '/tools/data' in root or 'arkane/data' in root: + print 'Skipping ' + root continue print root for f in files: